Gaussian 16 GINC-BELVIS6 ALCAMI Optimization ethofumesate CONF106 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 534 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C13H18O5S)] C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 268.2010999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7149,.3436,-.196;-2.5768,.6137,-1.3127;-3.8329,-.0596,.4999;2.4993,1.0344,.6507;3.4546,-1.0705,-.3222;3.9902,1.1422,-1.3648;-1.8706,-1.3071,-.1019;-3.1017,-.4945,-.5779;-.8209,-.2293,-.1353;-1.5352,-2.3699,-1.1549;-2.0471,-1.9549,1.2649;-1.3095,.8243,-.8914;.457,-.1889,.3738;-.548,1.94,-1.1749;1.2278,.9362,.1017;.7477,1.9797,-.6708;-5.0402,.6066,.1864;-5.8331,.7904,1.4598;4.9752,.6134,1.0264;-3.7336,-1.0546,-1.2819;-1.4377,-1.937,-2.1512;-.5901,-2.8584,-.9175;-2.3104,-3.1382,-1.1925;-2.881,-2.6579,1.2654;-1.1492,-2.5191,1.5219;-2.2199,-1.2215,2.0488;.8591,-.9982,.9694;-.9383,2.7541,-1.7698;1.3815,2.8337,-.8662;-4.838,1.5769,-.2782;-5.6189,.0172,-.5389;-6.0789,-.1678,1.9166;-5.2782,1.3832,2.1863;-6.766,1.3114,1.2449;4.7163,.0893,1.9426;5.9016,.2109,.6215;5.0877,1.6784,1.2112; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485848/Gau-1677705.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485848/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 ethofumesate CONF106 gas 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6346 1.4434 1.442 1.7764 1.4294 1.352 1.3732 1.4141 1.3884 1.55 1.5049 1.5333 1.5227 1.0994 1.3859 1.3762 1.0907 1.09 1.0922 1.0907 1.0912 1.0873 1.3802 1.3906 1.0823 1.3909 1.0811 1.3843 1.0813 1.5112 1.0946 1.0993 1.0896 1.0896 1.0899 1.0868 1.0882 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.9812 109.1338 96.1436 120.4005 109.688 109.7684 107.7482 115.4583 116.5118 99.8897 109.037 113.9946 109.1817 113.9208 110.2978 110.6956 105.8248 106.0733 110.3588 110.9708 112.7149 108.098 131.344 120.4585 111.8309 110.534 110.8539 107.4193 108.1302 107.9156 111.3051 109.6349 112.2426 107.1998 108.2365 108.0396 112.4585 125.3912 122.1452 117.7782 121.7719 120.4497 117.5569 121.5011 120.9416 119.1731 119.0083 121.7924 120.2538 120.2038 119.5347 108.5687 110.7324 110.0634 110.2921 110.1801 107.0038 111.3871 111.15 109.9453 108.2857 108.0546 107.8961 109.7456 106.9653 109.8339 109.765 110.7239 109.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 -60.6925 72.6034 -173.9804 61.5198 -179.4585 -60.4282 -51.1837 67.8379 -173.1317 174.412 -66.5663 52.464 96.2849 -23.2941 -143.2513 13.226 -167.5825 67.9104 -175.2743 -49.5901 169.8065 -68.9727 49.1348 86.6265 -95.2016 23.4412 -96.359 138.9483 -90.9506 149.2491 24.5564 145.3201 25.5199 -99.1728 -16.1281 167.5821 98.1529 -78.1369 -138.0596 45.6506 52.1051 171.7364 -68.6467 -56.0992 63.5321 -176.851 177.9987 -62.37 57.2469 60.6732 179.106 -60.8193 174.4457 -67.1216 52.9532 -62.3723 56.0604 176.1352 3.004 -176.2176 179.7732 0.5516 175.8685 -4.28 -0.0397 179.8119 -179.1613 0.5975 -0.0437 179.715 177.1358 -0.9833 -2.7179 179.1631 -0.9639 -179.9511 179.2759 0.2887 -176.6101 2.3839 1.512 -179.4941 -60.7899 60.0612 179.4611 177.719 -61.4299 57.9699 59.8097 -179.3393 -59.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 553 A 534 A 842 553 1688.1878270176 37 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= 534 RedAO= T EigKep= 1.36D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.19D-07 NBFU= 532 Berny optimization. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00327 0.00369 0.00466 0.00632 0.00673 0.01065 0.01552 0.01822 0.01892 0.01923 0.02191 0.02246 0.02266 0.02285 0.02293 0.02319 0.02347 0.04333 0.04942 0.05444 0.05451 0.05518 0.05589 0.05622 0.05698 0.05758 0.05786 0.05814 0.06204 0.06282 0.06478 0.08232 0.09333 0.09593 0.10966 0.11266 0.11349 0.13648 0.14856 0.15756 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16014 0.16025 0.16181 0.16393 0.17715 0.19478 0.19517 0.20006 0.21195 0.22169 0.22460 0.23406 0.24072 0.24427 0.24900 0.25289 0.26319 0.28049 0.29211 0.29586 0.30394 0.31175 0.31469 0.33708 0.33739 0.34127 0.34581 0.34696 0.34739 0.34765 0.34815 0.34843 0.34857 0.34865 0.35004 0.35175 0.35188 0.35542 0.35744 0.35843 0.35861 0.37216 0.39107 0.41865 0.43669 0.44401 0.46936 0.47656 0.47949 0.48943 0.49389 0.51213 0.57010 0.94046 0.99258 -7.26941785e-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 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 D86 D87 D88 D89 D90 D91 3.15311 2.75240 2.74936 3.38838 2.74976 2.58762 2.62332 2.71073 2.66023 2.94467 2.86500 2.91698 2.89363 2.07118 2.63292 2.61437 2.06537 2.06409 2.06816 2.06538 2.06635 2.05830 2.61976 2.63797 2.04538 2.64069 2.04534 2.62616 2.04512 2.86501 2.06863 2.07825 2.06444 2.06411 2.06603 2.05565 2.05872 2.05573 1.90153 1.90671 1.67080 2.09411 1.92046 1.92283 1.86880 2.00220 2.02969 1.74407 1.90181 1.98078 1.90914 1.98759 1.93117 1.92394 1.84799 1.84024 1.92824 1.93742 1.98155 1.89368 2.29220 2.09604 1.93982 1.92226 1.92941 1.88398 1.89485 1.89219 1.93393 1.91176 1.94167 1.88440 1.89022 1.90061 1.96367 2.17982 2.13954 2.05248 2.13940 2.09112 2.04984 2.11261 2.12073 2.07877 2.06802 2.13593 2.09240 2.11365 2.07714 1.88226 1.90991 1.90422 1.94268 1.93894 1.88553 1.93171 1.92665 1.92334 1.89223 1.89526 1.89374 1.88851 1.85156 1.88828 1.93968 1.95193 1.93960 -1.15208 1.16586 -3.13274 1.05349 3.13624 -1.06442 -0.91140 1.17134 -3.02931 3.02469 -1.17575 0.90678 1.67307 -0.41276 -2.51788 0.23905 -2.92079 1.15353 -3.09322 -0.87893 3.10564 -1.06182 0.99777 1.43908 -1.73436 0.41179 -1.67121 2.42242 -1.58856 2.61162 0.42206 2.53436 0.45136 -1.73820 -0.27997 2.91728 1.71478 -1.37115 -2.39765 0.79960 0.91109 2.99817 -1.19436 -0.97931 1.10777 -3.08476 3.10050 -1.09560 0.99505 1.08386 -3.12218 -1.02004 3.06400 -1.14203 0.96010 -1.06032 1.01683 3.11897 0.04369 -3.08014 3.13699 0.01316 3.07183 -0.04885 -0.00875 -3.12943 -3.12415 0.01543 -0.00257 3.13701 3.10269 -0.00576 -0.05922 3.11552 -0.01184 3.13019 3.13178 -0.00937 -3.09226 0.04890 0.01638 -3.12565 -1.04075 1.05427 -3.13740 -3.13593 -1.04091 1.05061 1.04524 3.14026 -1.05141 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 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 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-0.00004 -0.00007 -0.00008 -0.00007 -0.00009 0.00008 0.00008 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00004 0.00004 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 0.00008 -0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00003 -0.00007 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 -0.00010 -0.00009 -0.00009 -0.00009 -0.00005 -0.00004 0.00003 0.00004 -0.00008 -0.00011 -0.00013 -0.00021 -0.00020 -0.00022 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00007 0.00006 0.00006 -0.00004 -0.00005 -0.00005 -0.00006 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00011 -0.00009 -0.00011 -0.00010 -0.00008 -0.00010 -0.00010 -0.00009 -0.00011 3.15319 2.75238 2.74934 3.38836 2.74978 2.58761 2.62328 2.71074 2.66022 2.94464 2.86501 2.91699 2.89362 2.07119 2.63293 2.61437 2.06537 2.06409 2.06817 2.06538 2.06636 2.05830 2.61976 2.63797 2.04538 2.64069 2.04535 2.62617 2.04512 2.86500 2.06862 2.07825 2.06444 2.06411 2.06603 2.05565 2.05872 2.05573 1.90150 1.90668 1.67079 2.09412 1.92048 1.92286 1.86880 2.00222 2.02964 1.74408 1.90181 1.98076 1.90914 1.98761 1.93117 1.92397 1.84797 1.84025 1.92821 1.93744 1.98154 1.89367 2.29220 2.09604 1.93983 1.92225 1.92942 1.88398 1.89484 1.89219 1.93394 1.91176 1.94167 1.88439 1.89023 1.90060 1.96366 2.17984 2.13953 2.05249 2.13938 2.09113 2.04984 2.11261 2.12073 2.07878 2.06803 2.13591 2.09241 2.11364 2.07714 1.88226 1.90990 1.90422 1.94270 1.93896 1.88552 1.93173 1.92665 1.92334 1.89223 1.89525 1.89373 1.88852 1.85157 1.88829 1.93968 1.95191 1.93960 -1.15203 1.16587 -3.13270 1.05343 3.13617 -1.06448 -0.91144 1.17131 -3.02934 3.02460 -1.17584 0.90669 1.67298 -0.41281 -2.51792 0.23908 -2.92075 1.15345 -3.09333 -0.87905 3.10543 -1.06202 0.99755 1.43913 -1.73431 0.41184 -1.67116 2.42247 -1.58851 2.61167 0.42211 2.53443 0.45142 -1.73814 -0.28001 2.91723 1.71473 -1.37121 -2.39768 0.79956 0.91108 2.99816 -1.19437 -0.97932 1.10775 -3.08477 3.10047 -1.09564 0.99502 1.08386 -3.12217 -1.02004 3.06401 -1.14203 0.96011 -1.06029 1.01686 3.11899 0.04370 -3.08014 3.13701 0.01316 3.07182 -0.04886 -0.00877 -3.12945 -3.12416 0.01541 -0.00256 3.13702 3.10270 -0.00574 -0.05920 3.11554 -0.01185 3.13020 3.13177 -0.00937 -3.09226 0.04889 0.01638 -3.12566 -1.04085 1.05418 -3.13750 -3.13602 -1.04099 1.05051 1.04514 3.14017 -1.05151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.000649 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.029689e-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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6686 1.4565 1.4549 1.7931 1.4551 1.3693 1.3882 1.4345 1.4077 1.5583 1.5161 1.5436 1.5312 1.096 1.3933 1.3835 1.0929 1.0923 1.0944 1.093 1.0935 1.0892 1.3863 1.396 1.0824 1.3974 1.0823 1.3897 1.0822 1.5161 1.0947 1.0998 1.0925 1.0923 1.0933 1.0878 1.0894 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.9495 109.2465 95.7297 119.9835 110.0344 110.1701 107.0743 114.7176 116.2924 99.9281 108.9659 113.4902 109.3857 113.8807 110.648 110.2336 105.8818 105.4382 110.4802 111.0057 113.5343 108.4997 131.3332 120.0941 111.1434 110.1373 110.547 107.9444 108.5667 108.4147 110.8063 109.5355 111.2494 107.9682 108.3019 108.8968 112.5101 124.8945 122.5868 117.5982 122.5783 119.8126 117.4472 121.0436 121.5091 119.1049 118.4889 122.3797 119.8855 121.1031 119.0113 107.8457 109.4299 109.1039 111.3076 111.0932 108.0329 110.6788 110.3887 110.1995 108.4168 108.5902 108.5035 108.2037 106.0863 108.1903 111.1357 111.8372 111.131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 -66.0093 66.7986 -179.4927 60.3607 179.6932 -60.9868 -52.2194 67.1131 -173.5668 173.302 -67.3655 51.9546 95.86 -23.6493 -144.2637 13.6965 -167.3489 66.0923 -177.2283 -50.3588 177.9401 -60.8377 57.1683 82.4535 -99.3715 23.5938 -95.7533 138.7942 -91.018 149.6349 24.1824 145.2079 25.8609 -99.5916 -16.0408 167.148 98.2499 -78.5613 -137.3752 45.8136 52.2016 171.7824 -68.4317 -56.1105 63.4703 -176.7438 177.6457 -62.7735 57.0124 62.1003 -178.8875 -58.4438 175.5541 -65.4338 55.0099 -60.7518 58.2603 178.704 2.5034 -176.4789 179.7363 0.754 176.0029 -2.7986 -0.5016 -179.3031 -179.0008 0.8838 -0.1471 179.7376 177.7708 -0.3299 -3.3932 178.5062 -0.6783 179.3469 179.4376 -0.5371 -177.1735 2.8018 0.9384 -179.0863 -59.6304 60.4052 -179.7596 -179.6754 -59.6398 60.1955 59.8878 179.9235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0387715103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2010999999998 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11.255248 12.719899 1.795770 0.000000 2.369866 8.135067 9.176826 2.728826 3.560410 2.851856 7.740765 8.698090 6.381217 8.160414 8.117157 6.767074 5.104187 6.066924 4.081083 4.672578 10.270767 10.912509 1.087843 9.595717 8.190043 7.626924 9.206771 9.182329 7.628132 8.059678 5.080401 6.733347 4.277788 10.019342 11.051497 11.294000 10.291227 11.805077 1.801961 1.795754 0.000000 C13H18O5S 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 0 268.2010999999998 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0.8353196 0.1602447 0.1514948 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 5.93776200e-01 1.21366282e-01 1.01353042e+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 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009116926 0.000777667 0.005869366 -0.008763065 0.008592056 -0.011738966 0.000636843 -0.001017177 0.010539877 0.001716334 0.005834158 0.011560010 -0.002857446 -0.014961718 -0.002470280 0.002629442 0.007527551 -0.013320078 0.000420412 -0.002710488 0.001777999 -0.002177013 -0.012589052 -0.003927399 0.000940252 -0.001720684 0.000756125 0.000945023 -0.004480366 -0.003782822 -0.000124977 -0.002725783 0.004431596 0.007401453 0.003571977 0.001749018 0.001367493 -0.003725713 0.004716872 -0.001417793 0.004065224 -0.003651082 -0.008680941 -0.000612873 -0.003063933 0.002205624 0.005870114 -0.000526376 -0.009586595 0.005394786 -0.002815644 -0.001981659 0.000714347 0.002603613 0.007738700 0.001216989 0.006557684 0.000199774 0.001313969 0.000618045 -0.000186328 0.001606026 -0.001210000 0.001575299 -0.000283085 0.000920149 -0.001636373 -0.000980188 0.000257912 -0.001776920 -0.000454745 -0.000542317 0.001940159 -0.000693094 -0.000120410 -0.001155803 0.002013218 -0.000057845 0.001446946 0.000193533 -0.000336260 -0.001110138 0.000380007 -0.000508611 0.001632596 -0.000112901 0.000277084 0.002572343 0.000363509 -0.000807882 0.000656054 -0.001707665 -0.000769179 0.000452189 -0.002223294 0.000405947 0.001971567 0.000798231 0.000850873 -0.002173026 0.001267724 -0.000738266 -0.002362320 -0.001113184 -0.000037347 0.000196535 -0.000992176 -0.002171830 -0.001771564 0.001603100 -0.001295643 0.014961718 0.004262435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1280.77726873487 -1280.77726996481 -0.000001229942 -1280.77726996912 -0.000000004311 -1280.77726997609 -0.000000006973 -1280.77726997713 -0.000000001033 -1280.77726997718 -0.000000000051 -1280.77726997710 0.000000000080 -1280.77726997719 -0.000000000093 -1280.77726998 8 1.276736456304e+03 -6.362132940356e+03 2.127499290139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414955349 LenY= 1414648987 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) PT45407.300S 2024-09-12T10:38:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.209350 -0.052181 -0.001212 -0.128250 -0.179593 -0.155404 0.694100 -0.531937 0.776907 -0.541345 -0.534506 -0.899271 -0.190780 -0.436365 -0.043768 0.238266 -0.005808 -0.509861 -0.515444 0.149158 0.151931 0.156626 0.142560 0.152911 0.139624 0.179608 0.124077 0.127498 0.136909 0.155037 0.124495 0.139337 0.146876 0.141679 0.211119 0.216328 0.211329 -0.00000 -89.08625 -19.18343 -19.15783 -19.14248 -19.13485 -19.13478 -10.28430 -10.24041 -10.23527 -10.22836 -10.22633 -10.20547 -10.18790 -10.18701 -10.18529 -10.18373 -10.17024 -10.16835 -10.16528 -8.14791 -6.11178 -6.10958 -6.10838 -1.15620 -1.10000 -1.05955 -1.03943 -1.02826 -0.87120 -0.83297 -0.80288 -0.77330 -0.75717 -0.74399 -0.69847 -0.68724 -0.66473 -0.64000 -0.62250 -0.59059 -0.57626 -0.54838 -0.53316 -0.52501 -0.51903 -0.50946 -0.49448 -0.47393 -0.47150 -0.46247 -0.45963 -0.45298 -0.44908 -0.44618 -0.43242 -0.42444 -0.41209 -0.40766 -0.40023 -0.39541 -0.38968 -0.37918 -0.37289 -0.37154 -0.36895 -0.35711 -0.35386 -0.34472 -0.33771 -0.33320 -0.32681 -0.32166 -0.30521 -0.29013 -0.26357 -0.23001 -0.02505 -0.01780 -0.00656 0.00086 0.01262 0.01670 0.01866 0.02313 0.03092 0.03329 0.03499 0.04060 0.04341 0.04697 0.04896 0.05234 0.05721 0.05998 0.06491 0.06596 0.07419 0.07570 0.07831 0.08077 0.08303 0.09058 0.09683 0.09719 0.10099 0.10303 0.10672 0.11127 0.11296 0.11825 0.12279 0.12781 0.13109 0.13297 0.13616 0.13920 0.14056 0.14825 0.15129 0.15392 0.15843 0.16006 0.16489 0.16726 0.17671 0.17838 0.17991 0.18334 0.18977 0.19243 0.19380 0.19806 0.20095 0.20616 0.20649 0.20881 0.21042 0.21309 0.21461 0.21956 0.22797 0.22967 0.23313 0.23401 0.23623 0.23937 0.24302 0.24392 0.24650 0.25365 0.25801 0.25935 0.26166 0.26750 0.26886 0.27681 0.28053 0.28474 0.28652 0.29422 0.29690 0.30130 0.30171 0.31310 0.31860 0.32341 0.32743 0.32941 0.33264 0.33824 0.34466 0.34756 0.35006 0.35474 0.36158 0.36700 0.37183 0.37517 0.37821 0.38458 0.39539 0.39818 0.40052 0.40503 0.41232 0.42234 0.42715 0.43155 0.43661 0.44517 0.45280 0.45970 0.46069 0.47090 0.47850 0.48639 0.49297 0.50448 0.51265 0.51840 0.52514 0.53368 0.54567 0.54829 0.55139 0.56143 0.57373 0.58676 0.59323 0.60076 0.60734 0.60848 0.61381 0.61767 0.62788 0.62861 0.63895 0.64178 0.64918 0.65584 0.65766 0.66127 0.67152 0.67411 0.67985 0.68487 0.68970 0.69472 0.69600 0.70081 0.70330 0.71489 0.72161 0.72729 0.72996 0.73874 0.74579 0.75167 0.75367 0.76531 0.78229 0.78872 0.80226 0.80602 0.81028 0.82519 0.83991 0.84428 0.84814 0.85132 0.87474 0.89378 0.89608 0.90713 0.91879 0.93749 0.94858 0.96826 0.97335 0.97878 0.99111 0.99499 1.00566 1.01450 1.02462 1.03150 1.05187 1.05714 1.07137 1.08237 1.09994 1.10236 1.10788 1.11820 1.12374 1.13367 1.14922 1.15419 1.16253 1.17902 1.19168 1.19596 1.20002 1.21594 1.23438 1.24135 1.25085 1.26566 1.27495 1.28858 1.29618 1.30306 1.31225 1.33356 1.34779 1.35557 1.37711 1.39333 1.40173 1.41213 1.45310 1.45407 1.46700 1.47468 1.48058 1.48856 1.50393 1.50932 1.51887 1.52839 1.53227 1.53841 1.54124 1.54852 1.56739 1.57073 1.58524 1.58930 1.59499 1.60338 1.60972 1.61601 1.62274 1.62379 1.64257 1.64483 1.65326 1.66356 1.67183 1.67674 1.68121 1.68466 1.68929 1.70197 1.70716 1.72056 1.72852 1.73110 1.73738 1.75192 1.76090 1.77486 1.79231 1.80253 1.80828 1.82888 1.84519 1.84962 1.85597 1.86635 1.87456 1.88228 1.89512 1.91144 1.91772 1.94407 1.94706 1.95125 1.96356 1.97576 1.98228 1.98849 2.00030 2.00478 2.01680 2.02780 2.03643 2.08345 2.08833 2.09508 2.11498 2.12419 2.14985 2.15701 2.16042 2.16377 2.17551 2.19238 2.19711 2.20786 2.23459 2.25093 2.25699 2.29466 2.31916 2.35195 2.38223 2.39476 2.41148 2.43474 2.45238 2.46709 2.46892 2.47973 2.48129 2.48343 2.50407 2.51312 2.52732 2.53254 2.53521 2.55223 2.55497 2.56802 2.57425 2.59389 2.59973 2.61009 2.61791 2.63247 2.64489 2.65446 2.66614 2.67132 2.68209 2.69332 2.71029 2.72367 2.73525 2.75036 2.76698 2.77781 2.78314 2.79946 2.81193 2.81247 2.81532 2.82468 2.83915 2.85359 2.86205 2.87088 2.88559 2.88718 2.89783 2.90609 2.92376 2.93266 2.94509 2.95637 2.96000 2.97315 2.98280 2.99939 3.01242 3.04609 3.06514 3.07839 3.11524 3.12067 3.13934 3.15817 3.19127 3.19269 3.22780 3.24228 3.25414 3.26406 3.28270 3.29367 3.30868 3.32549 3.35987 3.39542 3.44455 3.46664 3.53126 3.54908 3.59932 3.62345 3.64817 3.69160 3.71520 3.72327 3.78303 3.79853 3.80480 3.81032 3.81074 3.81429 3.83919 3.85380 3.95620 4.04181 4.06297 4.13447 4.15582 4.20421 4.21155 4.24207 4.30293 4.32585 4.40657 4.84976 5.00323 5.01289 5.02031 5.06073 5.11230 5.11773 5.12623 5.14088 5.19856 5.28827 5.37591 5.45577 5.60104 5.71632 5.83001 8.15326 17.33801 17.35076 17.43953 23.58858 23.77334 23.84533 23.86436 23.88780 23.92902 23.96854 23.97250 23.98417 23.99061 24.06690 24.11254 24.19170 49.86853 49.89109 49.92322 49.96547 49.98003 189.26637 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.198369 -0.066052 -0.003668 -0.139017 -0.173811 -0.156734 0.713328 -0.525734 0.815359 -0.542527 -0.525501 -0.959968 -0.145360 -0.408123 -0.107599 0.212552 -0.022196 -0.510133 -0.497535 0.151209 0.152965 0.157390 0.142902 0.152477 0.140727 0.181890 0.133846 0.129112 0.136429 0.160222 0.128945 0.141156 0.147762 0.142806 0.214534 0.216841 0.213139 -0.00000 4.89663075e-01 -1.08675008e-01 9.48392835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2446 -0.2762 2.4106 2.7269 -98.8584 -119.0387 -124.2491 3.8832 -15.8825 -0.6347 15.1903 -4.9899 -10.2004 3.8832 -15.8825 -0.6347 -62.2714 -18.3902 8.6095 10.0652 -14.5380 68.6013 -8.3814 5.9513 -2.9243 -3.5584 -6497.8106 -1212.2047 -726.4859 -64.4548 -362.8961 29.8925 22.2883 -30.9942 -0.3785 -1495.0846 -1398.0982 -327.5589 -49.0851 -11.5611 -12.1281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1280.77727 5.066E-9 8.108E-6 11.3312282,-3.0342368,-8.2969914,5.0687588,10.8628373,0.6988305 C01 [X(C13H18O5S1)] -0.4746768 0.1707088 0.9468736 0.000040796 -0.000025664 -0.000028599 0.000012567 0.000003315 -0.000002479 0.000007219 -0.000004545 -0.000008619 -0.000029946 0.000010536 0.000009396 -0.000001531 0.000021983 -0.000000476 -0.000008642 -0.000008308 0.000018912 -0.000001404 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7214,.272,-.1357;-2.6037,.614,-1.315;-3.8665,-.1261,.5015;2.4943,1.0311,.7022;3.4967,-1.1667,-.1032;3.9226,.948,-1.4082;-1.8787,-1.3546,-.1378;-3.1248,-.5393,-.5968;-.8334,-.2565,-.1379;-1.5305,-2.3935,-1.225;-2.0619,-2.0359,1.2213;-1.3271,.8238,-.8662;.4466,-.2133,.3854;-.5772,1.9635,-1.1125;1.2053,.9334,.1448;.7205,2.0047,-.5959;-5.072,.5815,.1793;-5.7788,.911,1.4794;5.0242,.7164,1.0133;-3.7548,-1.0721,-1.3184;-1.4387,-1.9215,-2.2064;-.5783,-2.8758,-.9931;-2.3044,-3.1654,-1.2806;-2.8781,-2.7618,1.1848;-1.1464,-2.5708,1.4885;-2.2856,-1.3085,2.0005;.8743,-1.0334,.9476;-.9845,2.7867,-1.6852;1.3613,2.861,-.7615;-4.8231,1.4894,-.3793;-5.7004,-.0522,-.4633;-6.0171,-.0014,2.031;-5.1445,1.539,2.1089;-6.7088,1.4492,1.2776;4.7799,.2922,1.9847;5.94,.2819,.614;5.0888,1.8017,1.0503; Gaussian 16 GINC-BELVIS6 ALCAMI Optimization ethofumesate CONF106 gas EM64L-G16RevC.01 105 C1[X(C13H18O5S)] 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7214,.272,-.1357;-2.6037,.614,-1.315;-3.8665,-.1261,.5015;2.4943,1.0311,.7022;3.4967,-1.1667,-.1032;3.9226,.948,-1.4082;-1.8787,-1.3546,-.1378;-3.1248,-.5393,-.5968;-.8334,-.2565,-.1379;-1.5305,-2.3935,-1.225;-2.0619,-2.0359,1.2213;-1.3271,.8238,-.8662;.4466,-.2133,.3854;-.5772,1.9635,-1.1125;1.2053,.9334,.1448;.7205,2.0047,-.5959;-5.072,.5815,.1793;-5.7788,.911,1.4794;5.0242,.7164,1.0133;-3.7548,-1.0721,-1.3184;-1.4387,-1.9215,-2.2064;-.5783,-2.8758,-.9931;-2.3044,-3.1654,-1.2806;-2.8781,-2.7618,1.1848;-1.1464,-2.5708,1.4885;-2.2856,-1.3085,2.0005;.8743,-1.0334,.9476;-.9845,2.7867,-1.6852;1.3613,2.861,-.7615;-4.8231,1.4894,-.3793;-5.7004,-.0522,-.4633;-6.0171,-.0014,2.031;-5.1445,1.539,2.1089;-6.7088,1.4492,1.2776;4.7799,.2922,1.9847;5.94,.2819,.614;5.0888,1.8017,1.0503; Optimization ethofumesate CONF106 gas 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6686 1.4565 1.4549 1.7931 1.4551 1.3693 1.3882 1.4345 1.4077 1.5583 1.5161 1.5436 1.5312 1.096 1.3933 1.3835 1.0929 1.0923 1.0944 1.093 1.0935 1.0892 1.3863 1.396 1.0824 1.3974 1.0823 1.3897 1.0822 1.5161 1.0947 1.0998 1.0925 1.0923 1.0933 1.0878 1.0894 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.9495 109.2465 95.7297 119.9835 110.0344 110.1701 107.0743 114.7176 116.2924 99.9281 108.9659 113.4902 109.3857 113.8807 110.648 110.2336 105.8818 105.4382 110.4802 111.0057 113.5343 108.4997 131.3332 120.0941 111.1434 110.1373 110.547 107.9444 108.5667 108.4147 110.8063 109.5355 111.2494 107.9682 108.3019 108.8968 112.5101 124.8945 122.5868 117.5982 122.5783 119.8126 117.4472 121.0436 121.5091 119.1049 118.4889 122.3797 119.8855 121.1031 119.0113 107.8457 109.4299 109.1039 111.3076 111.0932 108.0329 110.6788 110.3887 110.1995 108.4168 108.5902 108.5035 108.2037 106.0863 108.1903 111.1357 111.8372 111.131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 -66.0093 66.7986 -179.4927 60.3607 179.6932 -60.9868 -52.2194 67.1131 -173.5668 173.302 -67.3655 51.9546 95.86 -23.6493 -144.2637 13.6965 -167.3489 66.0923 -177.2283 -50.3588 177.9401 -60.8377 57.1683 82.4535 -99.3715 23.5938 -95.7533 138.7942 -91.018 149.6349 24.1824 145.2079 25.8609 -99.5916 -16.0408 167.148 98.2499 -78.5613 -137.3752 45.8136 52.2016 171.7824 -68.4317 -56.1105 63.4703 -176.7438 177.6457 -62.7735 57.0124 62.1003 -178.8875 -58.4438 175.5541 -65.4338 55.0099 -60.7518 58.2603 178.704 2.5034 -176.4789 179.7363 0.754 176.0029 -2.7986 -0.5016 -179.3031 -179.0008 0.8838 -0.1471 179.7376 177.7708 -0.3299 -3.3932 178.5062 -0.6783 179.3469 179.4376 -0.5371 -177.1735 2.8018 0.9384 -179.0863 -59.6304 60.4052 -179.7596 -179.6754 -59.6398 60.1955 59.8878 179.9235 -60.2413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00249 0.00286 0.00336 0.00369 0.00394 0.00406 0.00410 0.01021 0.01068 0.01526 0.01669 0.01800 0.02040 0.02239 0.02348 0.02665 0.03003 0.03922 0.04069 0.04196 0.04364 0.04390 0.04478 0.04491 0.04562 0.04581 0.04682 0.04839 0.05038 0.06210 0.06468 0.07883 0.08610 0.08982 0.09767 0.10002 0.10498 0.10646 0.10880 0.11653 0.11676 0.11921 0.12031 0.12246 0.12408 0.12462 0.13410 0.13499 0.13947 0.14741 0.14941 0.15352 0.15558 0.16250 0.16539 0.16989 0.17122 0.17875 0.18598 0.20037 0.20226 0.20529 0.21156 0.21645 0.22300 0.22711 0.23167 0.23993 0.25800 0.27448 0.28039 0.28931 0.30250 0.30634 0.30939 0.31300 0.31875 0.32969 0.33052 0.33211 0.33401 0.33497 0.33541 0.33715 0.33761 0.34186 0.34299 0.34714 0.34775 0.34947 0.35266 0.35701 0.36009 0.36080 0.36255 0.37240 0.39718 0.42100 0.42333 0.45916 0.47107 0.51180 0.59436 0.60217 Angle between quadratic step and forces= 73.02 degrees. 1 2 0.00018672 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D86 D87 D88 D89 D90 D91 3.15311 2.75240 2.74936 3.38838 2.74976 2.58762 2.62332 2.71073 2.66023 2.94467 2.86500 2.91698 2.89363 2.07118 2.63292 2.61437 2.06537 2.06409 2.06816 2.06538 2.06635 2.05830 2.61976 2.63797 2.04538 2.64069 2.04534 2.62616 2.04512 2.86501 2.06863 2.07825 2.06444 2.06411 2.06603 2.05565 2.05872 2.05573 1.90153 1.90671 1.67080 2.09411 1.92046 1.92283 1.86880 2.00220 2.02969 1.74407 1.90181 1.98078 1.90914 1.98759 1.93117 1.92394 1.84799 1.84024 1.92824 1.93742 1.98155 1.89368 2.29220 2.09604 1.93982 1.92226 1.92941 1.88398 1.89485 1.89219 1.93393 1.91176 1.94167 1.88440 1.89022 1.90061 1.96367 2.17982 2.13954 2.05248 2.13940 2.09112 2.04984 2.11261 2.12073 2.07877 2.06802 2.13593 2.09240 2.11365 2.07714 1.88226 1.90991 1.90422 1.94268 1.93894 1.88553 1.93171 1.92665 1.92334 1.89223 1.89526 1.89374 1.88851 1.85156 1.88828 1.93968 1.95193 1.93960 -1.15208 1.16586 -3.13274 1.05349 3.13624 -1.06442 -0.91140 1.17134 -3.02931 3.02469 -1.17575 0.90678 1.67307 -0.41276 -2.51788 0.23905 -2.92079 1.15353 -3.09322 -0.87893 3.10564 -1.06182 0.99777 1.43908 -1.73436 0.41179 -1.67121 2.42242 -1.58856 2.61162 0.42206 2.53436 0.45136 -1.73820 -0.27997 2.91728 1.71478 -1.37115 -2.39765 0.79960 0.91109 2.99817 -1.19436 -0.97931 1.10777 -3.08476 3.10050 -1.09560 0.99505 1.08386 -3.12218 -1.02004 3.06400 -1.14203 0.96010 -1.06032 1.01683 3.11897 0.04369 -3.08014 3.13699 0.01316 3.07183 -0.04885 -0.00875 -3.12943 -3.12415 0.01543 -0.00257 3.13701 3.10269 -0.00576 -0.05922 3.11552 -0.01184 3.13019 3.13178 -0.00937 -3.09226 0.04890 0.01638 -3.12565 -1.04075 1.05427 -3.13740 -3.13593 -1.04091 1.05061 1.04524 3.14026 -1.05141 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 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0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00017 -0.00018 -0.00017 -0.00013 -0.00014 -0.00013 -0.00021 -0.00022 -0.00021 -0.00010 -0.00007 -0.00005 0.00003 0.00005 -0.00007 -0.00009 -0.00010 -0.00037 -0.00036 -0.00039 0.00016 0.00018 0.00007 0.00006 0.00005 0.00008 0.00007 0.00006 0.00009 0.00008 0.00007 -0.00005 -0.00006 -0.00007 -0.00008 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00017 -0.00016 -0.00018 -0.00016 -0.00016 -0.00017 -0.00015 -0.00014 -0.00016 0.00020 -0.00004 -0.00004 -0.00005 0.00005 -0.00002 -0.00006 -0.00002 -0.00006 -0.00000 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00002 0.00004 -0.00000 0.00004 -0.00004 -0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00002 -0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00017 -0.00018 -0.00017 -0.00013 -0.00014 -0.00013 -0.00021 -0.00022 -0.00021 -0.00010 -0.00007 -0.00005 0.00003 0.00005 -0.00007 -0.00009 -0.00010 -0.00037 -0.00036 -0.00039 0.00016 0.00018 0.00007 0.00006 0.00005 0.00008 0.00007 0.00006 0.00009 0.00008 0.00007 -0.00005 -0.00006 -0.00007 -0.00008 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00017 -0.00016 -0.00018 -0.00016 -0.00016 -0.00017 -0.00015 -0.00014 -0.00016 3.15330 2.75236 2.74932 3.38833 2.74981 2.58760 2.62327 2.71072 2.66016 2.94467 2.86503 2.91699 2.89361 2.07118 2.63295 2.61436 2.06537 2.06409 2.06817 2.06539 2.06636 2.05831 2.61977 2.63799 2.04539 2.64069 2.04535 2.62618 2.04513 2.86500 2.06863 2.07825 2.06444 2.06412 2.06604 2.05565 2.05872 2.05573 1.90149 1.90667 1.67078 2.09413 1.92048 1.92287 1.86880 2.00224 2.02965 1.74407 1.90180 1.98074 1.90913 1.98763 1.93119 1.92397 1.84797 1.84024 1.92821 1.93745 1.98154 1.89367 2.29220 2.09605 1.93982 1.92225 1.92942 1.88399 1.89484 1.89220 1.93393 1.91177 1.94166 1.88440 1.89022 1.90060 1.96367 2.17985 2.13952 2.05250 2.13937 2.09113 2.04985 2.11261 2.12072 2.07879 2.06806 2.13588 2.09242 2.11364 2.07713 1.88227 1.90990 1.90423 1.94269 1.93895 1.88550 1.93173 1.92664 1.92334 1.89223 1.89526 1.89374 1.88852 1.85156 1.88831 1.93967 1.95191 1.93960 -1.15210 1.16580 -3.13277 1.05332 3.13606 -1.06459 -0.91153 1.17121 -3.02944 3.02448 -1.17597 0.90657 1.67297 -0.41283 -2.51793 0.23908 -2.92074 1.15346 -3.09331 -0.87903 3.10527 -1.06218 0.99738 1.43925 -1.73418 0.41186 -1.67115 2.42246 -1.58848 2.61170 0.42212 2.53445 0.45144 -1.73813 -0.28002 2.91722 1.71471 -1.37124 -2.39768 0.79956 0.91106 2.99814 -1.19439 -0.97933 1.10775 -3.08477 3.10044 -1.09567 0.99499 1.08382 -3.12220 -1.02006 3.06396 -1.14206 0.96008 -1.06032 1.01684 3.11898 0.04370 -3.08014 3.13701 0.01316 3.07183 -0.04886 -0.00876 -3.12946 -3.12417 0.01541 -0.00256 3.13702 3.10271 -0.00575 -0.05919 3.11554 -0.01185 3.13019 3.13177 -0.00938 -3.09227 0.04888 0.01638 -3.12565 -1.04092 1.05411 -3.13757 -3.13609 -1.04107 1.05044 1.04509 3.14012 -1.05156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001017 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.091096e-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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6686 1.4565 1.4549 1.7931 1.4551 1.3693 1.3882 1.4345 1.4077 1.5583 1.5161 1.5436 1.5312 1.096 1.3933 1.3835 1.0929 1.0923 1.0944 1.093 1.0935 1.0892 1.3863 1.396 1.0824 1.3974 1.0823 1.3897 1.0822 1.5161 1.0947 1.0998 1.0925 1.0923 1.0933 1.0878 1.0894 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.9495 109.2465 95.7297 119.9835 110.0344 110.1701 107.0743 114.7176 116.2924 99.9281 108.9659 113.4902 109.3857 113.8807 110.648 110.2336 105.8818 105.4382 110.4802 111.0057 113.5343 108.4997 131.3332 120.0941 111.1434 110.1373 110.547 107.9444 108.5667 108.4147 110.8063 109.5355 111.2494 107.9682 108.3019 108.8968 112.5101 124.8945 122.5868 117.5982 122.5783 119.8126 117.4472 121.0436 121.5091 119.1049 118.4889 122.3797 119.8855 121.1031 119.0113 107.8457 109.4299 109.1039 111.3076 111.0932 108.0329 110.6788 110.3887 110.1995 108.4168 108.5902 108.5035 108.2037 106.0863 108.1903 111.1357 111.8372 111.131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 -66.0093 66.7986 -179.4927 60.3607 179.6932 -60.9868 -52.2194 67.1131 -173.5668 173.302 -67.3655 51.9546 95.86 -23.6493 -144.2637 13.6965 -167.3489 66.0923 -177.2283 -50.3588 177.9401 -60.8377 57.1683 82.4535 -99.3715 23.5938 -95.7533 138.7942 -91.018 149.6349 24.1824 145.2079 25.8609 -99.5916 -16.0408 167.148 98.2499 -78.5613 -137.3752 45.8136 52.2016 171.7824 -68.4317 -56.1105 63.4703 -176.7438 177.6457 -62.7735 57.0124 62.1003 -178.8875 -58.4438 175.5541 -65.4338 55.0099 -60.7518 58.2603 178.704 2.5034 -176.4789 179.7363 0.754 176.0029 -2.7986 -0.5016 -179.3031 -179.0008 0.8838 -0.1471 179.7376 177.7708 -0.3299 -3.3932 178.5062 -0.6783 179.3469 179.4376 -0.5371 -177.1735 2.8018 0.9384 -179.0863 -59.6304 60.4052 -179.7596 -179.6754 -59.6398 60.1955 59.8878 179.9235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 553 A 534 A 534 842 553 76 76 1677.1586609678 37 37 37 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 -0.0387370320 0.000000 6.443120 0.000000 7.624935 2.332738 0.000000 1.668553 5.498386 6.468256 0.000000 1.456509 6.469447 7.460888 2.546343 0.000000 1.454899 6.535526 8.091390 2.549748 2.521143 0.000000 5.831521 2.405509 2.422597 5.051725 5.378810 6.369563 0.000000 6.909496 1.455108 1.388203 5.977290 6.669467 7.248238 1.558253 0.000000 4.585301 2.297186 3.102488 3.665641 4.424853 5.067940 1.516092 2.354000 0.000000 5.989520 3.194494 3.684900 5.625069 5.294975 6.398161 1.543601 2.524745 2.496960 0.000000 6.372894 3.707775 2.724319 5.516721 5.779949 7.185546 1.531244 2.583601 2.553995 2.528708 0.000000 5.130843 1.369310 3.036595 4.135953 5.273883 5.279152 2.362259 2.272089 1.393283 3.243715 3.615965 0.000000 3.351346 3.588826 4.315465 2.417047 3.232813 4.080310 2.642532 3.718307 1.383462 3.354933 3.211317 2.405876 0.000000 4.721540 2.443110 4.217865 3.687374 5.235782 4.622483 3.695064 3.608362 2.437963 4.461522 4.862679 1.386315 2.833808 0.000000 2.616612 4.091622 5.193522 1.407732 3.118093 3.129849 3.850446 4.633469 2.377400 4.519946 4.544240 2.728991 1.395954 2.412306 0.000000 3.495586 3.674450 5.175399 2.404013 4.243560 3.468474 4.272074 4.610719 2.781596 4.980742 5.231642 2.379167 2.440853 1.397394 1.389702 0.000000 8.804419 2.885550 1.434459 7.597609 8.749757 9.140986 3.747773 2.376995 4.332265 4.833691 4.122719 3.895577 5.579283 4.876643 6.287236 6.014927 0.000000 9.657680 4.240110 2.385197 8.310402 9.636255 10.122182 4.791577 3.668556 5.332582 6.023446 4.750414 5.032597 6.420012 5.906171 7.110561 6.909743 1.516097 0.000000 1.793051 7.975979 8.945179 2.568362 2.669426 2.670351 7.298240 8.400969 6.048410 7.592526 7.604688 6.624489 4.713142 6.119673 3.922440 4.771915 10.131489 10.814876 0.000000 7.687526 2.041491 2.054061 6.896144 7.353206 7.939226 2.234573 1.096020 3.254731 2.588877 3.200726 3.113252 4.614278 4.399299 5.546653 5.478762 2.590814 3.982104 9.257763 0.000000 5.977129 2.929198 4.055850 5.713717 5.417730 6.133122 2.189588 2.709960 2.723495 1.092945 3.485757 3.057040 3.631766 4.126955 4.546396 4.761441 5.015672 6.359637 7.687310 2.621863 0.000000 5.397308 4.047700 4.539429 5.251516 4.507615 5.920453 2.176385 3.478591 2.767142 1.092267 2.794612 3.776763 3.168462 4.840719 4.357298 5.065954 5.789658 6.891919 6.951079 3.667305 1.767250 0.000000 7.031142 3.791339 3.853950 6.676049 6.247744 7.464087 2.183189 2.834903 3.454201 1.094425 2.755685 4.128057 4.365559 5.414516 5.581251 6.029038 4.881556 6.025451 8.604611 2.546955 1.775956 1.773712 0.000000 7.382479 4.209467 2.896668 6.594047 6.696406 8.169229 2.174441 2.859076 3.493868 2.785390 1.092953 4.412327 4.264632 5.735846 5.604521 6.232212 4.123272 4.689393 8.635649 3.144747 3.778637 3.169418 2.563159 0.000000 5.866421 4.486164 3.788092 5.181351 5.105256 6.816736 2.158742 3.519884 2.845929 2.746226 1.093468 4.135299 3.051548 5.258230 4.428969 5.363335 5.202014 5.795048 7.007730 4.114402 3.762892 2.563963 3.059751 1.768495 0.000000 6.568535 3.845709 2.478777 5.477845 6.154794 7.433301 2.177159 2.835879 2.790840 3.485877 1.089205 3.699130 3.357507 4.828629 4.544968 5.172583 3.827858 4.171352 7.649124 3.637229 4.334907 3.785905 3.770134 1.768778 1.775807 0.000000 3.314143 4.464216 4.847377 2.635677 2.828254 4.332222 2.976585 4.315343 2.167503 3.514687 3.114630 3.403739 1.082370 3.915651 2.150020 3.411193 6.209365 6.951823 4.504246 5.154055 4.010781 3.044728 4.428781 4.138128 2.596019 3.342087 0.000000 5.556026 2.734873 4.644503 4.569875 6.181644 5.247608 4.510436 4.102168 3.417255 5.229203 5.732823 2.154278 3.916047 1.082350 3.402736 2.169131 5.004682 6.043087 6.904534 4.764328 4.758631 5.719010 6.110079 6.527479 6.229050 5.661101 4.997974 0.000000 3.558737 4.590886 6.151982 2.602879 4.606065 3.261692 5.353272 5.631540 3.863156 6.015613 6.295141 3.374683 3.406433 2.164807 2.135721 1.082231 6.889690 7.733390 4.600735 6.477105 5.727114 6.060205 7.072785 7.305908 6.391836 6.189799 4.280755 2.522145 0.000000 8.634196 2.562735 2.073808 7.411068 8.737865 8.822687 4.100719 2.654654 4.361679 5.160734 4.755381 3.591895 5.590481 4.334741 6.076646 5.571728 1.094670 2.168636 9.975322 2.929861 5.140633 6.119598 5.368687 4.929686 5.787229 4.464375 6.370685 4.257145 6.346162 0.000000 9.433084 3.280092 2.073587 8.347782 9.271440 9.720955 4.050678 2.624706 4.882219 4.842556 4.473486 4.478335 6.207419 5.543635 7.002195 6.743669 1.099761 2.169823 10.853103 2.357323 4.969401 5.872797 4.678996 4.245441 5.558096 4.394298 6.795639 5.638465 7.644814 1.775704 0.000000 9.980364 4.819308 2.642045 8.676153 9.819677 10.560708 4.864279 3.944676 5.624997 6.037652 4.520923 5.574097 6.673240 6.582942 7.522986 7.504708 2.159111 1.092455 11.111380 4.181256 6.527185 6.854778 5.895880 4.264894 5.533560 3.953926 7.051997 6.849156 8.392382 3.075349 2.514844 0.000000 9.232910 4.362833 2.643827 7.783774 9.321185 9.743309 4.907722 3.964819 5.182435 6.296066 4.803139 4.892300 6.107441 5.605144 6.674147 6.475387 2.155340 1.092280 10.260593 4.527185 6.658056 7.068432 6.456464 4.948482 5.767177 4.036474 6.647693 5.766927 7.232669 2.509411 3.075286 1.772147 0.000000 10.591139 4.926597 3.341112 9.230547 10.625570 10.976935 5.761479 4.507010 6.279656 6.916968 5.808880 5.826615 7.399979 6.601057 8.011426 7.682028 2.153721 1.093296 11.758901 4.671450 7.160583 7.838679 6.872958 5.693464 6.866274 5.262343 7.986003 6.582948 8.442601 2.510587 2.510339 1.774903 1.773796 0.000000 2.370019 8.093744 8.782638 2.723012 2.852079 3.560461 7.180099 8.357060 6.026233 7.572115 7.267245 6.760637 4.646632 6.409734 4.071141 5.105956 10.020113 10.588925 1.087802 9.252697 7.819041 6.900266 8.532572 8.283250 6.600321 7.244615 4.252857 7.274538 5.082107 9.961922 10.767976 10.801133 10.003168 11.568485 0.000000 2.341879 8.765010 9.815582 3.527335 2.929557 2.933031 8.023407 9.182109 6.836201 8.145454 8.352892 7.436116 5.520443 6.948560 4.802276 5.628047 11.024611 11.767573 1.089426 9.977759 8.200916 7.418999 9.134744 9.346064 7.688926 8.491927 5.244297 7.714183 5.432200 10.876077 11.694958 12.044128 11.255248 12.719899 1.795770 0.000000 2.369866 8.135067 9.176826 2.728826 3.560410 2.851856 7.740765 8.698090 6.381217 8.160414 8.117157 6.767074 5.104187 6.066924 4.081083 4.672578 10.270767 10.912509 1.087843 9.595717 8.190043 7.626924 9.206771 9.182329 7.628132 8.059678 5.080401 6.733347 4.277788 10.019342 11.051497 11.294000 10.291227 11.805077 1.801961 1.795754 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9032,.112,.0409;2.3466,-.7906,-1.2394;3.7096,.0356,.4639;-2.7064,-.6445,.9237;-3.5806,1.5273,-.0776;-4.1873,-.6714,-1.1517;1.7918,1.3315,-.2517;2.9657,.3888,-.6537;.6748,.3152,-.1171;1.4831,2.279,-1.4305;2.0608,2.13,1.0269;1.0725,-.8643,-.7431;-.5891,.4147,.4365;.24,-1.9671,-.8558;-1.4307,-.6939,.3304;-1.0418,-1.8651,-.3086;4.8543,-.7837,.1881;5.5751,-1.0312,1.4987;-5.1989,-.1229,1.258;3.6088,.8013,-1.4395;1.3306,1.7193,-2.3567;.5731,2.8479,-1.2273;2.3057,2.9851,-1.5813;2.923,2.7893,.8987;1.192,2.7521,1.259;2.2575,1.4698,1.8706;-.9435,1.3148,.9221;.5734,-2.8698,-1.3512;-1.7437,-2.6863,-.3722;4.528,-1.7228,-.27;5.5051,-.263,-.5294;5.8909,-.0875,1.9495;4.9184,-1.5472,2.2026;6.4601,-1.651,1.3316;-4.8978,.3776,2.1757;-6.0944,.3332,.8374;-5.3358,-1.1919,1.4062; 0.8353196 0.1602447 0.1514948 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77726997721 -1280.77726998 1 1.276736456727e+03 -6.362132938490e+03 2.127499287850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414955349 LenY= 1414648987 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11475 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 790000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.76% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 1.95D+02 5.97D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 4.86D+01 1.60D+00. 111 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 4.46D-01 7.47D-02. 111 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 2.62D-03 3.68D-03. 111 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 7.49D-06 2.25D-04. 95 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 1.16D-08 7.45D-06. 31 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 1.71D-11 6.57D-07. 4 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 2.28D-14 3.93D-08. 1 vectors produced by pass 8 Test12= 3.47D-14 1.00D-09 XBig12= 3.40D-17 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 686 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.156 6.542 179.572 -10.600 6.969 149.464 303.677 11.789 287.942 -24.073 23.303 236.801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44966.400S 2024-09-12T12:12:51.000 -89.08625 -19.18343 -19.15783 -19.14249 -19.13485 -19.13478 -10.28430 -10.24041 -10.23528 -10.22836 -10.22633 -10.20547 -10.18790 -10.18701 -10.18529 -10.18373 -10.17024 -10.16835 -10.16528 -8.14791 -6.11178 -6.10958 -6.10838 -1.15620 -1.10000 -1.05955 -1.03943 -1.02826 -0.87120 -0.83297 -0.80288 -0.77330 -0.75717 -0.74399 -0.69847 -0.68724 -0.66473 -0.64000 -0.62250 -0.59059 -0.57626 -0.54838 -0.53316 -0.52501 -0.51903 -0.50946 -0.49448 -0.47393 -0.47150 -0.46247 -0.45963 -0.45298 -0.44908 -0.44618 -0.43242 -0.42444 -0.41209 -0.40766 -0.40023 -0.39541 -0.38968 -0.37918 -0.37289 -0.37154 -0.36895 -0.35711 -0.35386 -0.34472 -0.33771 -0.33320 -0.32681 -0.32166 -0.30521 -0.29013 -0.26357 -0.23001 -0.02505 -0.01780 -0.00656 0.00086 0.01262 0.01670 0.01866 0.02313 0.03092 0.03329 0.03499 0.04060 0.04341 0.04697 0.04896 0.05234 0.05721 0.05998 0.06491 0.06596 0.07419 0.07570 0.07831 0.08077 0.08303 0.09058 0.09683 0.09719 0.10099 0.10303 0.10672 0.11127 0.11296 0.11825 0.12279 0.12781 0.13109 0.13297 0.13616 0.13920 0.14056 0.14825 0.15129 0.15392 0.15843 0.16006 0.16489 0.16726 0.17671 0.17838 0.17991 0.18334 0.18977 0.19243 0.19380 0.19806 0.20095 0.20616 0.20649 0.20881 0.21042 0.21309 0.21461 0.21956 0.22797 0.22967 0.23313 0.23401 0.23623 0.23937 0.24302 0.24392 0.24650 0.25365 0.25801 0.25935 0.26166 0.26750 0.26886 0.27681 0.28053 0.28474 0.28652 0.29422 0.29690 0.30130 0.30171 0.31310 0.31860 0.32341 0.32743 0.32941 0.33264 0.33824 0.34466 0.34756 0.35006 0.35474 0.36158 0.36700 0.37183 0.37517 0.37821 0.38458 0.39539 0.39818 0.40052 0.40503 0.41232 0.42234 0.42715 0.43155 0.43661 0.44517 0.45280 0.45970 0.46069 0.47090 0.47850 0.48639 0.49297 0.50448 0.51265 0.51840 0.52514 0.53368 0.54567 0.54829 0.55139 0.56143 0.57373 0.58676 0.59323 0.60076 0.60734 0.60848 0.61381 0.61767 0.62788 0.62861 0.63895 0.64178 0.64918 0.65584 0.65766 0.66127 0.67152 0.67411 0.67985 0.68487 0.68970 0.69472 0.69600 0.70081 0.70330 0.71489 0.72161 0.72729 0.72996 0.73874 0.74579 0.75167 0.75367 0.76531 0.78229 0.78872 0.80226 0.80602 0.81028 0.82519 0.83991 0.84428 0.84814 0.85132 0.87474 0.89378 0.89608 0.90713 0.91879 0.93749 0.94858 0.96826 0.97335 0.97878 0.99111 0.99499 1.00566 1.01450 1.02462 1.03150 1.05187 1.05714 1.07137 1.08237 1.09994 1.10236 1.10788 1.11820 1.12374 1.13367 1.14922 1.15419 1.16253 1.17902 1.19168 1.19596 1.20002 1.21594 1.23438 1.24135 1.25085 1.26566 1.27495 1.28858 1.29618 1.30306 1.31225 1.33356 1.34779 1.35557 1.37711 1.39333 1.40173 1.41213 1.45310 1.45407 1.46700 1.47468 1.48058 1.48856 1.50393 1.50932 1.51887 1.52839 1.53227 1.53841 1.54124 1.54852 1.56739 1.57073 1.58524 1.58930 1.59499 1.60338 1.60972 1.61601 1.62274 1.62379 1.64257 1.64483 1.65326 1.66356 1.67183 1.67674 1.68121 1.68466 1.68929 1.70197 1.70716 1.72056 1.72852 1.73110 1.73738 1.75192 1.76090 1.77486 1.79231 1.80253 1.80828 1.82888 1.84519 1.84962 1.85597 1.86635 1.87456 1.88228 1.89512 1.91144 1.91772 1.94407 1.94706 1.95125 1.96356 1.97576 1.98228 1.98849 2.00030 2.00478 2.01680 2.02780 2.03643 2.08345 2.08833 2.09508 2.11498 2.12419 2.14985 2.15701 2.16042 2.16377 2.17551 2.19238 2.19711 2.20786 2.23459 2.25093 2.25699 2.29466 2.31916 2.35195 2.38223 2.39476 2.41148 2.43474 2.45238 2.46709 2.46892 2.47973 2.48129 2.48343 2.50407 2.51312 2.52732 2.53254 2.53521 2.55223 2.55497 2.56802 2.57425 2.59389 2.59973 2.61009 2.61791 2.63247 2.64489 2.65446 2.66614 2.67132 2.68209 2.69332 2.71029 2.72367 2.73525 2.75036 2.76698 2.77781 2.78314 2.79946 2.81193 2.81247 2.81532 2.82468 2.83915 2.85359 2.86205 2.87088 2.88559 2.88718 2.89783 2.90609 2.92376 2.93266 2.94509 2.95637 2.96000 2.97314 2.98280 2.99939 3.01242 3.04609 3.06514 3.07839 3.11524 3.12067 3.13934 3.15817 3.19127 3.19269 3.22780 3.24228 3.25414 3.26406 3.28270 3.29367 3.30868 3.32549 3.35987 3.39542 3.44455 3.46664 3.53126 3.54908 3.59932 3.62345 3.64817 3.69160 3.71520 3.72327 3.78303 3.79853 3.80480 3.81032 3.81074 3.81429 3.83919 3.85380 3.95620 4.04181 4.06297 4.13447 4.15582 4.20421 4.21155 4.24207 4.30293 4.32585 4.40657 4.84976 5.00323 5.01289 5.02031 5.06073 5.11230 5.11773 5.12623 5.14088 5.19856 5.28827 5.37591 5.45577 5.60104 5.71632 5.83001 8.15326 17.33801 17.35076 17.43953 23.58858 23.77334 23.84533 23.86436 23.88780 23.92902 23.96854 23.97250 23.98417 23.99061 24.06690 24.11254 24.19170 49.86853 49.89109 49.92322 49.96547 49.98003 189.26637 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.198369 -0.066053 -0.003668 -0.139017 -0.173811 -0.156734 0.713328 -0.525734 0.815359 -0.542527 -0.525501 -0.959968 -0.145360 -0.408124 -0.107599 0.212552 -0.022196 -0.510133 -0.497535 0.151209 0.152965 0.157390 0.142902 0.152478 0.140727 0.181890 0.133846 0.129112 0.136429 0.160222 0.128945 0.141156 0.147762 0.142806 0.214534 0.216841 0.213139 -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 S O O O O O C C C C C C C C C C C C C 0.198369 -0.066053 -0.003668 -0.139017 -0.173811 -0.156734 0.713328 -0.374525 0.815359 -0.089270 -0.050406 -0.959968 -0.011515 -0.279012 -0.107599 0.348982 0.266971 -0.078410 0.146979 -0.00000 4.89662286e-01 -1.08675221e-01 9.48392783e-01 2.43156215e+02 6.54167970e+00 1.79571718e+02 -1.05996029e+01 6.96854922e+00 1.49463925e+02 -0.0014 -0.0011 0.0006 1.3743 1.8535 4.1763 18.4462 27.6692 35.4088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4346 27.6689 35.4069 53.3637 71.9786 100.3004 113.8257 143.8044 168.2210 178.5690 191.4863 230.3401 246.0306 250.1590 263.4771 275.1202 293.4347 311.4002 320.3430 341.6324 349.8404 393.6982 413.3758 446.4048 468.6439 475.7476 491.2384 523.6585 559.7475 573.7191 592.0931 621.4026 660.0171 703.6379 735.2930 762.6406 768.6216 818.4356 833.3878 834.0204 884.6422 902.0426 910.4313 925.5058 944.9692 949.9497 964.6676 971.8326 982.5701 992.2111 1030.9483 1055.5067 1089.0372 1122.5658 1130.5731 1138.8442 1139.7613 1180.1721 1182.1076 1194.8175 1222.7562 1224.7295 1283.7876 1286.7540 1305.1063 1315.0802 1352.3559 1352.5958 1360.2877 1378.3278 1404.5313 1407.0046 1425.7637 1445.9096 1447.8079 1456.3552 1461.8332 1483.8598 1488.0449 1488.8168 1502.8246 1503.0171 1507.8576 1514.4670 1525.9932 1642.3691 1651.6283 2978.8497 3019.9135 3027.3361 3032.8536 3033.5926 3047.3865 3067.5273 3088.4448 3092.7340 3101.5261 3103.7937 3107.6568 3130.1946 3169.3637 3180.8889 3193.4904 3201.1375 3208.0792 7.0351 4.1264 5.3790 3.8955 2.4560 3.1747 3.4369 3.3221 4.2405 1.1157 3.2308 3.0545 1.1821 1.6781 1.7241 2.5287 1.6036 2.6684 3.6022 3.0513 3.9822 4.1751 4.7954 6.9009 3.5467 8.0115 6.2117 5.0010 4.3610 4.6734 3.7355 5.1268 5.0715 6.2638 5.9875 3.8762 5.9995 5.5542 1.1141 1.6142 3.6579 1.5542 2.6398 3.6093 2.3490 1.4167 1.7627 2.0177 1.3296 1.4513 1.4800 2.6335 2.0880 3.4001 4.2629 2.7221 1.6474 1.5650 2.8816 2.8351 3.0246 2.3199 1.8807 2.6589 1.0980 12.9593 1.5241 2.1824 2.1561 1.2308 1.2162 1.2338 1.2335 1.3737 1.0520 1.0562 3.7380 1.0383 1.0462 1.0714 1.0481 1.6120 1.4822 1.0819 1.0884 7.4353 7.7667 1.0673 1.0412 1.0779 1.0350 1.0395 1.0953 1.0281 1.1015 1.1016 1.1014 1.1026 1.1035 1.1001 1.1065 1.1087 1.0892 1.0921 1.0954 0.0014 0.0019 0.0040 0.0065 0.0075 0.0188 0.0262 0.0405 0.0707 0.0210 0.0698 0.0955 0.0422 0.0619 0.0705 0.1128 0.0813 0.1525 0.2178 0.2098 0.2872 0.3813 0.4828 0.8102 0.4590 1.0684 0.8832 0.8080 0.8050 0.9063 0.7716 1.1664 1.3017 1.8272 1.9073 1.3283 2.0883 2.1920 0.4559 0.6616 1.6866 0.7451 1.2892 1.8215 1.2359 0.7532 0.9665 1.1228 0.7563 0.8418 0.9268 1.7286 1.4591 2.5244 3.2103 2.0801 1.2609 1.2843 2.3724 2.3846 2.6644 2.0502 1.8262 2.5938 1.1019 13.2049 1.6422 2.3525 2.3506 1.3776 1.4135 1.4391 1.4774 1.6921 1.2992 1.3198 4.7064 1.3470 1.3649 1.3992 1.3947 2.1456 1.9855 1.4620 1.4932 11.8166 12.4827 5.5800 5.5947 5.8205 5.6089 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Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=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 0 268.2010999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ethofumesate CONF106 gas 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1677.1586609678 37 37 37 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 -0.0387370320 0.000000 6.443120 0.000000 7.624935 2.332738 0.000000 1.668553 5.498386 6.468256 0.000000 1.456509 6.469447 7.460888 2.546343 0.000000 1.454899 6.535526 8.091390 2.549748 2.521143 0.000000 5.831521 2.405509 2.422597 5.051725 5.378810 6.369563 0.000000 6.909496 1.455108 1.388203 5.977290 6.669467 7.248238 1.558253 0.000000 4.585301 2.297186 3.102488 3.665641 4.424853 5.067940 1.516092 2.354000 0.000000 5.989520 3.194494 3.684900 5.625069 5.294975 6.398161 1.543601 2.524745 2.496960 0.000000 6.372894 3.707775 2.724319 5.516721 5.779949 7.185546 1.531244 2.583601 2.553995 2.528708 0.000000 5.130843 1.369310 3.036595 4.135953 5.273883 5.279152 2.362259 2.272089 1.393283 3.243715 3.615965 0.000000 3.351346 3.588826 4.315465 2.417047 3.232813 4.080310 2.642532 3.718307 1.383462 3.354933 3.211317 2.405876 0.000000 4.721540 2.443110 4.217865 3.687374 5.235782 4.622483 3.695064 3.608362 2.437963 4.461522 4.862679 1.386315 2.833808 0.000000 2.616612 4.091622 5.193522 1.407732 3.118093 3.129849 3.850446 4.633469 2.377400 4.519946 4.544240 2.728991 1.395954 2.412306 0.000000 3.495586 3.674450 5.175399 2.404013 4.243560 3.468474 4.272074 4.610719 2.781596 4.980742 5.231642 2.379167 2.440853 1.397394 1.389702 0.000000 8.804419 2.885550 1.434459 7.597609 8.749757 9.140986 3.747773 2.376995 4.332265 4.833691 4.122719 3.895577 5.579283 4.876643 6.287236 6.014927 0.000000 9.657680 4.240110 2.385197 8.310402 9.636255 10.122182 4.791577 3.668556 5.332582 6.023446 4.750414 5.032597 6.420012 5.906171 7.110561 6.909743 1.516097 0.000000 1.793051 7.975979 8.945179 2.568362 2.669426 2.670351 7.298240 8.400969 6.048410 7.592526 7.604688 6.624489 4.713142 6.119673 3.922440 4.771915 10.131489 10.814876 0.000000 7.687526 2.041491 2.054061 6.896144 7.353206 7.939226 2.234573 1.096020 3.254731 2.588877 3.200726 3.113252 4.614278 4.399299 5.546653 5.478762 2.590814 3.982104 9.257763 0.000000 5.977129 2.929198 4.055850 5.713717 5.417730 6.133122 2.189588 2.709960 2.723495 1.092945 3.485757 3.057040 3.631766 4.126955 4.546396 4.761441 5.015672 6.359637 7.687310 2.621863 0.000000 5.397308 4.047700 4.539429 5.251516 4.507615 5.920453 2.176385 3.478591 2.767142 1.092267 2.794612 3.776763 3.168462 4.840719 4.357298 5.065954 5.789658 6.891919 6.951079 3.667305 1.767250 0.000000 7.031142 3.791339 3.853950 6.676049 6.247744 7.464087 2.183189 2.834903 3.454201 1.094425 2.755685 4.128057 4.365559 5.414516 5.581251 6.029038 4.881556 6.025451 8.604611 2.546955 1.775956 1.773712 0.000000 7.382479 4.209467 2.896668 6.594047 6.696406 8.169229 2.174441 2.859076 3.493868 2.785390 1.092953 4.412327 4.264632 5.735846 5.604521 6.232212 4.123272 4.689393 8.635649 3.144747 3.778637 3.169418 2.563159 0.000000 5.866421 4.486164 3.788092 5.181351 5.105256 6.816736 2.158742 3.519884 2.845929 2.746226 1.093468 4.135299 3.051548 5.258230 4.428969 5.363335 5.202014 5.795048 7.007730 4.114402 3.762892 2.563963 3.059751 1.768495 0.000000 6.568535 3.845709 2.478777 5.477845 6.154794 7.433301 2.177159 2.835879 2.790840 3.485877 1.089205 3.699130 3.357507 4.828629 4.544968 5.172583 3.827858 4.171352 7.649124 3.637229 4.334907 3.785905 3.770134 1.768778 1.775807 0.000000 3.314143 4.464216 4.847377 2.635677 2.828254 4.332222 2.976585 4.315343 2.167503 3.514687 3.114630 3.403739 1.082370 3.915651 2.150020 3.411193 6.209365 6.951823 4.504246 5.154055 4.010781 3.044728 4.428781 4.138128 2.596019 3.342087 0.000000 5.556026 2.734873 4.644503 4.569875 6.181644 5.247608 4.510436 4.102168 3.417255 5.229203 5.732823 2.154278 3.916047 1.082350 3.402736 2.169131 5.004682 6.043087 6.904534 4.764328 4.758631 5.719010 6.110079 6.527479 6.229050 5.661101 4.997974 0.000000 3.558737 4.590886 6.151982 2.602879 4.606065 3.261692 5.353272 5.631540 3.863156 6.015613 6.295141 3.374683 3.406433 2.164807 2.135721 1.082231 6.889690 7.733390 4.600735 6.477105 5.727114 6.060205 7.072785 7.305908 6.391836 6.189799 4.280755 2.522145 0.000000 8.634196 2.562735 2.073808 7.411068 8.737865 8.822687 4.100719 2.654654 4.361679 5.160734 4.755381 3.591895 5.590481 4.334741 6.076646 5.571728 1.094670 2.168636 9.975322 2.929861 5.140633 6.119598 5.368687 4.929686 5.787229 4.464375 6.370685 4.257145 6.346162 0.000000 9.433084 3.280092 2.073587 8.347782 9.271440 9.720955 4.050678 2.624706 4.882219 4.842556 4.473486 4.478335 6.207419 5.543635 7.002195 6.743669 1.099761 2.169823 10.853103 2.357323 4.969401 5.872797 4.678996 4.245441 5.558096 4.394298 6.795639 5.638465 7.644814 1.775704 0.000000 9.980364 4.819308 2.642045 8.676153 9.819677 10.560708 4.864279 3.944676 5.624997 6.037652 4.520923 5.574097 6.673240 6.582942 7.522986 7.504708 2.159111 1.092455 11.111380 4.181256 6.527185 6.854778 5.895880 4.264894 5.533560 3.953926 7.051997 6.849156 8.392382 3.075349 2.514844 0.000000 9.232910 4.362833 2.643827 7.783774 9.321185 9.743309 4.907722 3.964819 5.182435 6.296066 4.803139 4.892300 6.107441 5.605144 6.674147 6.475387 2.155340 1.092280 10.260593 4.527185 6.658056 7.068432 6.456464 4.948482 5.767177 4.036474 6.647693 5.766927 7.232669 2.509411 3.075286 1.772147 0.000000 10.591139 4.926597 3.341112 9.230547 10.625570 10.976935 5.761479 4.507010 6.279656 6.916968 5.808880 5.826615 7.399979 6.601057 8.011426 7.682028 2.153721 1.093296 11.758901 4.671450 7.160583 7.838679 6.872958 5.693464 6.866274 5.262343 7.986003 6.582948 8.442601 2.510587 2.510339 1.774903 1.773796 0.000000 2.370019 8.093744 8.782638 2.723012 2.852079 3.560461 7.180099 8.357060 6.026233 7.572115 7.267245 6.760637 4.646632 6.409734 4.071141 5.105956 10.020113 10.588925 1.087802 9.252697 7.819041 6.900266 8.532572 8.283250 6.600321 7.244615 4.252857 7.274538 5.082107 9.961922 10.767976 10.801133 10.003168 11.568485 0.000000 2.341879 8.765010 9.815582 3.527335 2.929557 2.933031 8.023407 9.182109 6.836201 8.145454 8.352892 7.436116 5.520443 6.948560 4.802276 5.628047 11.024611 11.767573 1.089426 9.977759 8.200916 7.418999 9.134744 9.346064 7.688926 8.491927 5.244297 7.714183 5.432200 10.876077 11.694958 12.044128 11.255248 12.719899 1.795770 0.000000 2.369866 8.135067 9.176826 2.728826 3.560410 2.851856 7.740765 8.698090 6.381217 8.160414 8.117157 6.767074 5.104187 6.066924 4.081083 4.672578 10.270767 10.912509 1.087843 9.595717 8.190043 7.626924 9.206771 9.182329 7.628132 8.059678 5.080401 6.733347 4.277788 10.019342 11.051497 11.294000 10.291227 11.805077 1.801961 1.795754 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9032,.112,.0409;2.3466,-.7906,-1.2394;3.7096,.0356,.4639;-2.7064,-.6445,.9237;-3.5806,1.5273,-.0776;-4.1873,-.6714,-1.1517;1.7918,1.3315,-.2517;2.9657,.3888,-.6537;.6748,.3152,-.1171;1.4831,2.279,-1.4305;2.0608,2.13,1.0269;1.0725,-.8643,-.7431;-.5891,.4147,.4365;.24,-1.9671,-.8558;-1.4307,-.6939,.3304;-1.0418,-1.8651,-.3086;4.8543,-.7837,.1881;5.5751,-1.0312,1.4987;-5.1989,-.1229,1.258;3.6088,.8013,-1.4395;1.3306,1.7193,-2.3567;.5731,2.8479,-1.2273;2.3057,2.9851,-1.5813;2.923,2.7893,.8987;1.192,2.7521,1.259;2.2575,1.4698,1.8706;-.9435,1.3148,.9221;.5734,-2.8698,-1.3512;-1.7437,-2.6863,-.3722;4.528,-1.7228,-.27;5.5051,-.263,-.5294;5.8909,-.0875,1.9495;4.9184,-1.5472,2.2026;6.4601,-1.651,1.3316;-4.8978,.3776,2.1757;-6.0944,.3332,.8374;-5.3358,-1.1919,1.4062; 0.8353196 0.1602447 0.1514948 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77726997716 -1280.77726998 1 1.276736455906e+03 -6.362132938248e+03 2.127499288429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414955349 LenY= 1414648987 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. PT322S 2024-09-12T12:13:35.000 -89.08625 -19.18343 -19.15783 -19.14248 -19.13484 -19.13478 -10.28430 -10.24041 -10.23527 -10.22836 -10.22633 -10.20547 -10.18790 -10.18701 -10.18529 -10.18373 -10.17024 -10.16835 -10.16528 -8.14791 -6.11178 -6.10958 -6.10838 -1.15620 -1.10000 -1.05955 -1.03943 -1.02826 -0.87120 -0.83297 -0.80288 -0.77330 -0.75717 -0.74399 -0.69847 -0.68724 -0.66473 -0.64000 -0.62250 -0.59059 -0.57626 -0.54838 -0.53316 -0.52501 -0.51903 -0.50946 -0.49448 -0.47393 -0.47150 -0.46247 -0.45963 -0.45298 -0.44908 -0.44618 -0.43242 -0.42444 -0.41209 -0.40766 -0.40023 -0.39541 -0.38968 -0.37918 -0.37289 -0.37154 -0.36895 -0.35711 -0.35386 -0.34472 -0.33771 -0.33320 -0.32681 -0.32166 -0.30521 -0.29013 -0.26357 -0.23001 -0.02505 -0.01780 -0.00656 0.00086 0.01262 0.01670 0.01866 0.02313 0.03092 0.03329 0.03499 0.04060 0.04341 0.04697 0.04896 0.05234 0.05721 0.05998 0.06491 0.06596 0.07419 0.07570 0.07831 0.08077 0.08303 0.09058 0.09683 0.09719 0.10099 0.10303 0.10672 0.11127 0.11296 0.11825 0.12279 0.12781 0.13109 0.13297 0.13616 0.13920 0.14056 0.14825 0.15129 0.15392 0.15843 0.16006 0.16489 0.16726 0.17671 0.17838 0.17991 0.18334 0.18977 0.19243 0.19380 0.19806 0.20095 0.20616 0.20649 0.20881 0.21042 0.21309 0.21461 0.21956 0.22797 0.22967 0.23313 0.23401 0.23623 0.23937 0.24302 0.24392 0.24650 0.25365 0.25801 0.25935 0.26166 0.26750 0.26886 0.27681 0.28053 0.28474 0.28652 0.29422 0.29690 0.30130 0.30171 0.31310 0.31860 0.32341 0.32743 0.32941 0.33264 0.33824 0.34466 0.34756 0.35006 0.35474 0.36158 0.36700 0.37183 0.37517 0.37821 0.38458 0.39539 0.39818 0.40052 0.40503 0.41232 0.42234 0.42715 0.43155 0.43661 0.44517 0.45280 0.45970 0.46069 0.47090 0.47850 0.48639 0.49297 0.50448 0.51265 0.51840 0.52514 0.53368 0.54567 0.54829 0.55139 0.56143 0.57373 0.58676 0.59323 0.60076 0.60734 0.60848 0.61381 0.61767 0.62788 0.62861 0.63895 0.64178 0.64918 0.65584 0.65766 0.66127 0.67152 0.67411 0.67985 0.68487 0.68970 0.69472 0.69600 0.70081 0.70330 0.71489 0.72161 0.72729 0.72996 0.73874 0.74579 0.75167 0.75367 0.76531 0.78229 0.78872 0.80226 0.80602 0.81028 0.82519 0.83991 0.84428 0.84814 0.85132 0.87474 0.89378 0.89608 0.90713 0.91879 0.93749 0.94858 0.96826 0.97335 0.97878 0.99111 0.99499 1.00566 1.01450 1.02462 1.03150 1.05187 1.05714 1.07137 1.08237 1.09994 1.10236 1.10788 1.11820 1.12374 1.13367 1.14922 1.15419 1.16253 1.17902 1.19168 1.19596 1.20002 1.21594 1.23438 1.24135 1.25085 1.26566 1.27495 1.28858 1.29618 1.30306 1.31225 1.33356 1.34779 1.35557 1.37711 1.39333 1.40173 1.41213 1.45310 1.45407 1.46700 1.47468 1.48058 1.48856 1.50393 1.50932 1.51887 1.52839 1.53227 1.53841 1.54124 1.54852 1.56739 1.57073 1.58524 1.58930 1.59499 1.60338 1.60972 1.61601 1.62274 1.62379 1.64257 1.64483 1.65326 1.66356 1.67183 1.67674 1.68121 1.68466 1.68929 1.70197 1.70716 1.72056 1.72852 1.73110 1.73738 1.75192 1.76090 1.77486 1.79231 1.80253 1.80828 1.82888 1.84519 1.84962 1.85597 1.86635 1.87456 1.88228 1.89512 1.91144 1.91772 1.94407 1.94706 1.95125 1.96356 1.97576 1.98228 1.98849 2.00030 2.00478 2.01680 2.02780 2.03643 2.08345 2.08833 2.09508 2.11498 2.12419 2.14985 2.15701 2.16042 2.16377 2.17551 2.19238 2.19711 2.20786 2.23459 2.25093 2.25699 2.29466 2.31916 2.35195 2.38223 2.39476 2.41148 2.43474 2.45238 2.46709 2.46892 2.47973 2.48129 2.48343 2.50407 2.51312 2.52732 2.53254 2.53521 2.55223 2.55497 2.56802 2.57425 2.59389 2.59973 2.61009 2.61791 2.63247 2.64489 2.65446 2.66614 2.67132 2.68209 2.69332 2.71029 2.72367 2.73525 2.75036 2.76698 2.77781 2.78314 2.79946 2.81193 2.81247 2.81532 2.82468 2.83915 2.85359 2.86205 2.87088 2.88559 2.88718 2.89783 2.90609 2.92376 2.93266 2.94509 2.95637 2.96000 2.97315 2.98280 2.99939 3.01242 3.04609 3.06514 3.07839 3.11524 3.12067 3.13934 3.15817 3.19127 3.19269 3.22780 3.24228 3.25414 3.26406 3.28270 3.29367 3.30868 3.32549 3.35987 3.39542 3.44455 3.46664 3.53126 3.54908 3.59932 3.62345 3.64817 3.69160 3.71520 3.72327 3.78303 3.79853 3.80480 3.81032 3.81074 3.81429 3.83919 3.85380 3.95620 4.04181 4.06297 4.13447 4.15582 4.20421 4.21155 4.24207 4.30293 4.32585 4.40657 4.84976 5.00323 5.01289 5.02031 5.06073 5.11230 5.11773 5.12623 5.14088 5.19856 5.28827 5.37591 5.45577 5.60104 5.71632 5.83001 8.15326 17.33801 17.35076 17.43953 23.58858 23.77334 23.84533 23.86436 23.88780 23.92902 23.96854 23.97250 23.98417 23.99061 24.06690 24.11254 24.19170 49.86853 49.89109 49.92322 49.96547 49.98003 189.26637 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.198369 -0.066052 -0.003668 -0.139017 -0.173811 -0.156734 0.713328 -0.525734 0.815360 -0.542527 -0.525501 -0.959968 -0.145360 -0.408123 -0.107599 0.212552 -0.022196 -0.510133 -0.497535 0.151209 0.152965 0.157390 0.142902 0.152477 0.140727 0.181890 0.133846 0.129112 0.136429 0.160222 0.128945 0.141156 0.147762 0.142806 0.214534 0.216841 0.213139 -0.00000 1.2446 -0.2762 2.4106 2.7269 -98.8584 -119.0387 -124.2491 3.8832 -15.8825 -0.6347 15.1903 -4.9899 -10.2004 3.8832 -15.8825 -0.6347 -62.2714 -18.3902 8.6095 10.0652 -14.5380 68.6013 -8.3814 5.9513 -2.9243 -3.5584 -6497.8108 -1212.2047 -726.4859 -64.4549 -362.8961 29.8925 22.2883 -30.9942 -0.3785 -1495.0846 -1398.0983 -327.5589 -49.0851 -11.5611 -12.1281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction ethofumesate CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.77727 RMSD=8.804e-09 Dipole=-0.4746778,0.170708,0.9468735 Quadrupole=11.3312275,-3.0342369,-8.2969905,5.0687514,10.8628397,0.6988303 PG=C01 [X(C13H18O5S1)] 0 3.721370553 0.2720463197 -0.1356964853 0 -2.603678138 0.6139578434 -1.3149563461 0 -3.8664581812 -0.1260851425 0.5014652671 0 2.4942765931 1.0310996468 0.7022456666 0 3.496718752 -1.1666668719 -0.1032336376 0 3.9226395473 0.9479854102 -1.4082246291 0 -1.8786968768 -1.3545677803 -0.1377629706 0 -3.1248064544 -0.5393340671 -0.5968451389 0 -0.8333692552 -0.2564674942 -0.1379132757 0 -1.5305314316 -2.3935415565 -1.22496925 0 -2.0618759567 -2.0358685155 1.2212745296 0 -1.3271421473 0.8238455562 -0.8661650738 0 0.4465635251 -0.2133329304 0.3854218684 0 -0.5772105917 1.9634887678 -1.112510913 0 1.2053136444 0.9334392125 0.144798569 0 0.7205081508 2.0047337713 -0.595852528 0 -5.0719684762 0.5814782053 0.1793285014 0 -5.7788315881 0.9109971001 1.4794483453 0 5.0242393456 0.7164003011 1.0132662509 0 -3.754771863 -1.0720602237 -1.3183759698 0 -1.4387313412 -1.9214694979 -2.2064219171 0 -0.5782966957 -2.8757569759 -0.9930957173 0 -2.3044290085 -3.1653959317 -1.2805517127 0 -2.8781139919 -2.7617947646 1.1847624459 0 -1.1463921246 -2.5708131651 1.4884731312 0 -2.2856289356 -1.3085033896 2.0005318271 0 0.8742988461 -1.033430643 0.9475668736 0 -0.984489347 2.786669103 -1.6852057333 0 1.3612509021 2.8610200663 -0.7615238865 0 -4.8231073186 1.4893718957 -0.3793296976 0 -5.7004464863 -0.0521690757 -0.4633072148 0 -6.0171264415 -0.0013965314 2.0310016218 0 -5.1444668729 1.5390245452 2.1089238243 0 -6.7088277738 1.4492075486 1.2776229068 0 4.7799160499 0.2922042908 1.9846964795 0 5.9399966742 0.2818911438 0.6139676348 0 5.0887961478 1.8016946644 1.0503002532 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7214,.272,-.1357;-2.6037,.614,-1.315;-3.8665,-.1261,.5015;2.4943,1.0311,.7022;3.4967,-1.1667,-.1032;3.9226,.948,-1.4082;-1.8787,-1.3546,-.1378;-3.1248,-.5393,-.5968;-.8334,-.2565,-.1379;-1.5305,-2.3935,-1.225;-2.0619,-2.0359,1.2213;-1.3271,.8238,-.8662;.4466,-.2133,.3854;-.5772,1.9635,-1.1125;1.2053,.9334,.1448;.7205,2.0047,-.5959;-5.072,.5815,.1793;-5.7788,.911,1.4794;5.0242,.7164,1.0133;-3.7548,-1.0721,-1.3184;-1.4387,-1.9215,-2.2064;-.5783,-2.8758,-.9931;-2.3044,-3.1654,-1.2806;-2.8781,-2.7618,1.1848;-1.1464,-2.5708,1.4885;-2.2856,-1.3085,2.0005;.8743,-1.0334,.9476;-.9845,2.7867,-1.6852;1.3613,2.861,-.7615;-4.8231,1.4894,-.3793;-5.7004,-.0522,-.4633;-6.0171,-.0014,2.031;-5.1445,1.539,2.1089;-6.7088,1.4492,1.2776;4.7799,.2922,1.9847;5.94,.2819,.614;5.0888,1.8017,1.0503; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 ethofumesate CONF106 gas 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1677.1586609678 37 37 37 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 -0.0387370320 0.000000 6.443120 0.000000 7.624935 2.332738 0.000000 1.668553 5.498386 6.468256 0.000000 1.456509 6.469447 7.460888 2.546343 0.000000 1.454899 6.535526 8.091390 2.549748 2.521143 0.000000 5.831521 2.405509 2.422597 5.051725 5.378810 6.369563 0.000000 6.909496 1.455108 1.388203 5.977290 6.669467 7.248238 1.558253 0.000000 4.585301 2.297186 3.102488 3.665641 4.424853 5.067940 1.516092 2.354000 0.000000 5.989520 3.194494 3.684900 5.625069 5.294975 6.398161 1.543601 2.524745 2.496960 0.000000 6.372894 3.707775 2.724319 5.516721 5.779949 7.185546 1.531244 2.583601 2.553995 2.528708 0.000000 5.130843 1.369310 3.036595 4.135953 5.273883 5.279152 2.362259 2.272089 1.393283 3.243715 3.615965 0.000000 3.351346 3.588826 4.315465 2.417047 3.232813 4.080310 2.642532 3.718307 1.383462 3.354933 3.211317 2.405876 0.000000 4.721540 2.443110 4.217865 3.687374 5.235782 4.622483 3.695064 3.608362 2.437963 4.461522 4.862679 1.386315 2.833808 0.000000 2.616612 4.091622 5.193522 1.407732 3.118093 3.129849 3.850446 4.633469 2.377400 4.519946 4.544240 2.728991 1.395954 2.412306 0.000000 3.495586 3.674450 5.175399 2.404013 4.243560 3.468474 4.272074 4.610719 2.781596 4.980742 5.231642 2.379167 2.440853 1.397394 1.389702 0.000000 8.804419 2.885550 1.434459 7.597609 8.749757 9.140986 3.747773 2.376995 4.332265 4.833691 4.122719 3.895577 5.579283 4.876643 6.287236 6.014927 0.000000 9.657680 4.240110 2.385197 8.310402 9.636255 10.122182 4.791577 3.668556 5.332582 6.023446 4.750414 5.032597 6.420012 5.906171 7.110561 6.909743 1.516097 0.000000 1.793051 7.975979 8.945179 2.568362 2.669426 2.670351 7.298240 8.400969 6.048410 7.592526 7.604688 6.624489 4.713142 6.119673 3.922440 4.771915 10.131489 10.814876 0.000000 7.687526 2.041491 2.054061 6.896144 7.353206 7.939226 2.234573 1.096020 3.254731 2.588877 3.200726 3.113252 4.614278 4.399299 5.546653 5.478762 2.590814 3.982104 9.257763 0.000000 5.977129 2.929198 4.055850 5.713717 5.417730 6.133122 2.189588 2.709960 2.723495 1.092945 3.485757 3.057040 3.631766 4.126955 4.546396 4.761441 5.015672 6.359637 7.687310 2.621863 0.000000 5.397308 4.047700 4.539429 5.251516 4.507615 5.920453 2.176385 3.478591 2.767142 1.092267 2.794612 3.776763 3.168462 4.840719 4.357298 5.065954 5.789658 6.891919 6.951079 3.667305 1.767250 0.000000 7.031142 3.791339 3.853950 6.676049 6.247744 7.464087 2.183189 2.834903 3.454201 1.094425 2.755685 4.128057 4.365559 5.414516 5.581251 6.029038 4.881556 6.025451 8.604611 2.546955 1.775956 1.773712 0.000000 7.382479 4.209467 2.896668 6.594047 6.696406 8.169229 2.174441 2.859076 3.493868 2.785390 1.092953 4.412327 4.264632 5.735846 5.604521 6.232212 4.123272 4.689393 8.635649 3.144747 3.778637 3.169418 2.563159 0.000000 5.866421 4.486164 3.788092 5.181351 5.105256 6.816736 2.158742 3.519884 2.845929 2.746226 1.093468 4.135299 3.051548 5.258230 4.428969 5.363335 5.202014 5.795048 7.007730 4.114402 3.762892 2.563963 3.059751 1.768495 0.000000 6.568535 3.845709 2.478777 5.477845 6.154794 7.433301 2.177159 2.835879 2.790840 3.485877 1.089205 3.699130 3.357507 4.828629 4.544968 5.172583 3.827858 4.171352 7.649124 3.637229 4.334907 3.785905 3.770134 1.768778 1.775807 0.000000 3.314143 4.464216 4.847377 2.635677 2.828254 4.332222 2.976585 4.315343 2.167503 3.514687 3.114630 3.403739 1.082370 3.915651 2.150020 3.411193 6.209365 6.951823 4.504246 5.154055 4.010781 3.044728 4.428781 4.138128 2.596019 3.342087 0.000000 5.556026 2.734873 4.644503 4.569875 6.181644 5.247608 4.510436 4.102168 3.417255 5.229203 5.732823 2.154278 3.916047 1.082350 3.402736 2.169131 5.004682 6.043087 6.904534 4.764328 4.758631 5.719010 6.110079 6.527479 6.229050 5.661101 4.997974 0.000000 3.558737 4.590886 6.151982 2.602879 4.606065 3.261692 5.353272 5.631540 3.863156 6.015613 6.295141 3.374683 3.406433 2.164807 2.135721 1.082231 6.889690 7.733390 4.600735 6.477105 5.727114 6.060205 7.072785 7.305908 6.391836 6.189799 4.280755 2.522145 0.000000 8.634196 2.562735 2.073808 7.411068 8.737865 8.822687 4.100719 2.654654 4.361679 5.160734 4.755381 3.591895 5.590481 4.334741 6.076646 5.571728 1.094670 2.168636 9.975322 2.929861 5.140633 6.119598 5.368687 4.929686 5.787229 4.464375 6.370685 4.257145 6.346162 0.000000 9.433084 3.280092 2.073587 8.347782 9.271440 9.720955 4.050678 2.624706 4.882219 4.842556 4.473486 4.478335 6.207419 5.543635 7.002195 6.743669 1.099761 2.169823 10.853103 2.357323 4.969401 5.872797 4.678996 4.245441 5.558096 4.394298 6.795639 5.638465 7.644814 1.775704 0.000000 9.980364 4.819308 2.642045 8.676153 9.819677 10.560708 4.864279 3.944676 5.624997 6.037652 4.520923 5.574097 6.673240 6.582942 7.522986 7.504708 2.159111 1.092455 11.111380 4.181256 6.527185 6.854778 5.895880 4.264894 5.533560 3.953926 7.051997 6.849156 8.392382 3.075349 2.514844 0.000000 9.232910 4.362833 2.643827 7.783774 9.321185 9.743309 4.907722 3.964819 5.182435 6.296066 4.803139 4.892300 6.107441 5.605144 6.674147 6.475387 2.155340 1.092280 10.260593 4.527185 6.658056 7.068432 6.456464 4.948482 5.767177 4.036474 6.647693 5.766927 7.232669 2.509411 3.075286 1.772147 0.000000 10.591139 4.926597 3.341112 9.230547 10.625570 10.976935 5.761479 4.507010 6.279656 6.916968 5.808880 5.826615 7.399979 6.601057 8.011426 7.682028 2.153721 1.093296 11.758901 4.671450 7.160583 7.838679 6.872958 5.693464 6.866274 5.262343 7.986003 6.582948 8.442601 2.510587 2.510339 1.774903 1.773796 0.000000 2.370019 8.093744 8.782638 2.723012 2.852079 3.560461 7.180099 8.357060 6.026233 7.572115 7.267245 6.760637 4.646632 6.409734 4.071141 5.105956 10.020113 10.588925 1.087802 9.252697 7.819041 6.900266 8.532572 8.283250 6.600321 7.244615 4.252857 7.274538 5.082107 9.961922 10.767976 10.801133 10.003168 11.568485 0.000000 2.341879 8.765010 9.815582 3.527335 2.929557 2.933031 8.023407 9.182109 6.836201 8.145454 8.352892 7.436116 5.520443 6.948560 4.802276 5.628047 11.024611 11.767573 1.089426 9.977759 8.200916 7.418999 9.134744 9.346064 7.688926 8.491927 5.244297 7.714183 5.432200 10.876077 11.694958 12.044128 11.255248 12.719899 1.795770 0.000000 2.369866 8.135067 9.176826 2.728826 3.560410 2.851856 7.740765 8.698090 6.381217 8.160414 8.117157 6.767074 5.104187 6.066924 4.081083 4.672578 10.270767 10.912509 1.087843 9.595717 8.190043 7.626924 9.206771 9.182329 7.628132 8.059678 5.080401 6.733347 4.277788 10.019342 11.051497 11.294000 10.291227 11.805077 1.801961 1.795754 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9032,.112,.0409;2.3466,-.7906,-1.2394;3.7096,.0356,.4639;-2.7064,-.6445,.9237;-3.5806,1.5273,-.0776;-4.1873,-.6714,-1.1517;1.7918,1.3315,-.2517;2.9657,.3888,-.6537;.6748,.3152,-.1171;1.4831,2.279,-1.4305;2.0608,2.13,1.0269;1.0725,-.8643,-.7431;-.5891,.4147,.4365;.24,-1.9671,-.8558;-1.4307,-.6939,.3304;-1.0418,-1.8651,-.3086;4.8543,-.7837,.1881;5.5751,-1.0312,1.4987;-5.1989,-.1229,1.258;3.6088,.8013,-1.4395;1.3306,1.7193,-2.3567;.5731,2.8479,-1.2273;2.3057,2.9851,-1.5813;2.923,2.7893,.8987;1.192,2.7521,1.259;2.2575,1.4698,1.8706;-.9435,1.3148,.9221;.5734,-2.8698,-1.3512;-1.7437,-2.6863,-.3722;4.528,-1.7228,-.27;5.5051,-.263,-.5294;5.8909,-.0875,1.9495;4.9184,-1.5472,2.2026;6.4601,-1.651,1.3316;-4.8978,.3776,2.1757;-6.0944,.3332,.8374;-5.3358,-1.1919,1.4062; 0.8353196 0.1602447 0.1514948 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77726997715 -1280.77726998 1 1.276736455906e+03 -6.362132938248e+03 2.127499288429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414955349 LenY= 1414648987 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 4.8379 256.28 0.0536 0.000 75 78 -0.24979 76 77 0.64435 -1280.59948027 2 Singlet-A 5.2829 234.69 0.1656 0.000 75 77 0.16773 76 78 0.66247 76 79 0.11238 3 Singlet-A 5.5124 224.92 0.0170 0.000 75 77 -0.12083 76 79 0.66056 76 80 -0.15133 4 Singlet-A 5.7122 217.05 0.0020 0.000 75 77 -0.10320 76 79 0.13938 76 80 0.66828 76 82 -0.11335 5 Singlet-A 6.0133 206.18 0.0036 0.000 75 77 0.10375 76 80 0.11412 76 81 -0.16614 76 82 0.61272 76 83 -0.21719 76 84 0.11990 6 Singlet-A 6.0344 205.46 0.0149 0.000 75 77 0.12314 76 81 0.61732 76 84 0.27863 7 Singlet-A 6.1563 201.39 0.0129 0.000 76 79 0.10409 76 81 -0.14670 76 82 0.12643 76 83 0.61320 76 84 0.25654 8 Singlet-A 6.2077 199.73 0.0410 0.000 75 77 0.12335 75 78 -0.23337 76 81 -0.22976 76 82 -0.26208 76 83 -0.22344 76 84 0.47611 9 Singlet-A 6.2182 199.39 0.1069 0.000 75 77 0.31370 75 78 0.50922 75 79 0.20243 75 84 -0.10239 76 77 0.16263 76 84 0.11850 10 Singlet-A 6.4169 193.22 0.1957 0.000 74 77 0.27498 75 77 -0.36979 75 78 0.10511 75 79 0.40098 76 78 0.12244 76 84 0.17340 76 85 0.10338 76 86 0.10111 PT21068.300S 2024-09-12T12:57:42.000 -89.08625 -19.18343 -19.15783 -19.14248 -19.13484 -19.13478 -10.28430 -10.24041 -10.23527 -10.22836 -10.22633 -10.20547 -10.18790 -10.18701 -10.18529 -10.18373 -10.17024 -10.16835 -10.16528 -8.14791 -6.11178 -6.10958 -6.10838 -1.15620 -1.10000 -1.05955 -1.03943 -1.02826 -0.87120 -0.83297 -0.80288 -0.77330 -0.75717 -0.74399 -0.69847 -0.68724 -0.66473 -0.64000 -0.62250 -0.59059 -0.57626 -0.54838 -0.53316 -0.52501 -0.51903 -0.50946 -0.49448 -0.47393 -0.47150 -0.46247 -0.45963 -0.45298 -0.44908 -0.44618 -0.43242 -0.42444 -0.41209 -0.40766 -0.40023 -0.39541 -0.38968 -0.37918 -0.37289 -0.37154 -0.36895 -0.35711 -0.35386 -0.34472 -0.33771 -0.33320 -0.32681 -0.32166 -0.30521 -0.29013 -0.26357 -0.23001 -0.02505 -0.01780 -0.00656 0.00086 0.01262 0.01670 0.01866 0.02313 0.03092 0.03329 0.03499 0.04060 0.04341 0.04697 0.04896 0.05234 0.05721 0.05998 0.06491 0.06596 0.07419 0.07570 0.07831 0.08077 0.08303 0.09058 0.09683 0.09719 0.10099 0.10303 0.10672 0.11127 0.11296 0.11825 0.12279 0.12781 0.13109 0.13297 0.13616 0.13920 0.14056 0.14825 0.15129 0.15392 0.15843 0.16006 0.16489 0.16726 0.17671 0.17838 0.17991 0.18334 0.18977 0.19243 0.19380 0.19806 0.20095 0.20616 0.20649 0.20881 0.21042 0.21309 0.21461 0.21956 0.22797 0.22967 0.23313 0.23401 0.23623 0.23937 0.24302 0.24392 0.24650 0.25365 0.25801 0.25935 0.26166 0.26750 0.26886 0.27681 0.28053 0.28474 0.28652 0.29422 0.29690 0.30130 0.30171 0.31310 0.31860 0.32341 0.32743 0.32941 0.33264 0.33824 0.34466 0.34756 0.35006 0.35474 0.36158 0.36700 0.37183 0.37517 0.37821 0.38458 0.39539 0.39818 0.40052 0.40503 0.41232 0.42234 0.42715 0.43155 0.43661 0.44517 0.45280 0.45970 0.46069 0.47090 0.47850 0.48639 0.49297 0.50448 0.51265 0.51840 0.52514 0.53368 0.54567 0.54829 0.55139 0.56143 0.57373 0.58676 0.59323 0.60076 0.60734 0.60848 0.61381 0.61767 0.62788 0.62861 0.63895 0.64178 0.64918 0.65584 0.65766 0.66127 0.67152 0.67411 0.67985 0.68487 0.68970 0.69472 0.69600 0.70081 0.70330 0.71489 0.72161 0.72729 0.72996 0.73874 0.74579 0.75167 0.75367 0.76531 0.78229 0.78872 0.80226 0.80602 0.81028 0.82519 0.83991 0.84428 0.84814 0.85132 0.87474 0.89378 0.89608 0.90713 0.91879 0.93749 0.94858 0.96826 0.97335 0.97878 0.99111 0.99499 1.00566 1.01450 1.02462 1.03150 1.05187 1.05714 1.07137 1.08237 1.09994 1.10236 1.10788 1.11820 1.12374 1.13367 1.14922 1.15419 1.16253 1.17902 1.19168 1.19596 1.20002 1.21594 1.23438 1.24135 1.25085 1.26566 1.27495 1.28858 1.29618 1.30306 1.31225 1.33356 1.34779 1.35557 1.37711 1.39333 1.40173 1.41213 1.45310 1.45407 1.46700 1.47468 1.48058 1.48856 1.50393 1.50932 1.51887 1.52839 1.53227 1.53841 1.54124 1.54852 1.56739 1.57073 1.58524 1.58930 1.59499 1.60338 1.60972 1.61601 1.62274 1.62379 1.64257 1.64483 1.65326 1.66356 1.67183 1.67674 1.68121 1.68466 1.68929 1.70197 1.70716 1.72056 1.72852 1.73110 1.73738 1.75192 1.76090 1.77486 1.79231 1.80253 1.80828 1.82888 1.84519 1.84962 1.85597 1.86635 1.87456 1.88228 1.89512 1.91144 1.91772 1.94407 1.94706 1.95125 1.96356 1.97576 1.98228 1.98849 2.00030 2.00478 2.01680 2.02780 2.03643 2.08345 2.08833 2.09508 2.11498 2.12419 2.14985 2.15701 2.16042 2.16377 2.17551 2.19238 2.19711 2.20786 2.23459 2.25093 2.25699 2.29466 2.31916 2.35195 2.38223 2.39476 2.41148 2.43474 2.45238 2.46709 2.46892 2.47973 2.48129 2.48343 2.50407 2.51312 2.52732 2.53254 2.53521 2.55223 2.55497 2.56802 2.57425 2.59389 2.59973 2.61009 2.61791 2.63247 2.64489 2.65446 2.66614 2.67132 2.68209 2.69332 2.71029 2.72367 2.73525 2.75036 2.76698 2.77781 2.78314 2.79946 2.81193 2.81247 2.81532 2.82468 2.83915 2.85359 2.86205 2.87088 2.88559 2.88718 2.89783 2.90609 2.92376 2.93266 2.94509 2.95637 2.96000 2.97315 2.98280 2.99939 3.01242 3.04609 3.06514 3.07839 3.11524 3.12067 3.13934 3.15817 3.19127 3.19269 3.22780 3.24228 3.25414 3.26406 3.28270 3.29367 3.30868 3.32549 3.35987 3.39542 3.44455 3.46664 3.53126 3.54908 3.59932 3.62345 3.64817 3.69160 3.71520 3.72327 3.78303 3.79853 3.80480 3.81032 3.81074 3.81429 3.83919 3.85380 3.95620 4.04181 4.06297 4.13447 4.15582 4.20421 4.21155 4.24207 4.30293 4.32585 4.40657 4.84976 5.00323 5.01289 5.02031 5.06073 5.11230 5.11773 5.12623 5.14088 5.19856 5.28827 5.37591 5.45577 5.60104 5.71632 5.83001 8.15326 17.33801 17.35076 17.43953 23.58858 23.77334 23.84533 23.86436 23.88780 23.92902 23.96854 23.97250 23.98417 23.99061 24.06690 24.11254 24.19170 49.86853 49.89109 49.92322 49.96547 49.98003 189.26637 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.198369 -0.066052 -0.003668 -0.139017 -0.173811 -0.156734 0.713328 -0.525734 0.815360 -0.542527 -0.525501 -0.959968 -0.145360 -0.408123 -0.107599 0.212552 -0.022196 -0.510133 -0.497535 0.151209 0.152965 0.157390 0.142902 0.152477 0.140727 0.181890 0.133846 0.129112 0.136429 0.160222 0.128945 0.141156 0.147762 0.142806 0.214534 0.216841 0.213139 -0.00000 1.2446 -0.2762 2.4106 2.7269 -98.8584 -119.0387 -124.2491 3.8832 -15.8825 -0.6347 15.1903 -4.9899 -10.2004 3.8832 -15.8825 -0.6347 -62.2714 -18.3902 8.6095 10.0652 -14.5380 68.6013 -8.3814 5.9513 -2.9243 -3.5584 -6497.8108 -1212.2047 -726.4859 -64.4549 -362.8961 29.8925 22.2883 -30.9942 -0.3785 -1495.0846 -1398.0983 -327.5589 -49.0851 -11.5611 -12.1281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum ethofumesate CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.77727 RMSD=7.463e-09 PG=C01 [X(C13H18O5S1)] 0 3.721370553 0.2720463197 -0.1356964853 0 -2.603678138 0.6139578434 -1.3149563461 0 -3.8664581812 -0.1260851425 0.5014652671 0 2.4942765931 1.0310996468 0.7022456666 0 3.496718752 -1.1666668719 -0.1032336376 0 3.9226395473 0.9479854102 -1.4082246291 0 -1.8786968768 -1.3545677803 -0.1377629706 0 -3.1248064544 -0.5393340671 -0.5968451389 0 -0.8333692552 -0.2564674942 -0.1379132757 0 -1.5305314316 -2.3935415565 -1.22496925 0 -2.0618759567 -2.0358685155 1.2212745296 0 -1.3271421473 0.8238455562 -0.8661650738 0 0.4465635251 -0.2133329304 0.3854218684 0 -0.5772105917 1.9634887678 -1.112510913 0 1.2053136444 0.9334392125 0.144798569 0 0.7205081508 2.0047337713 -0.595852528 0 -5.0719684762 0.5814782053 0.1793285014 0 -5.7788315881 0.9109971001 1.4794483453 0 5.0242393456 0.7164003011 1.0132662509 0 -3.754771863 -1.0720602237 -1.3183759698 0 -1.4387313412 -1.9214694979 -2.2064219171 0 -0.5782966957 -2.8757569759 -0.9930957173 0 -2.3044290085 -3.1653959317 -1.2805517127 0 -2.8781139919 -2.7617947646 1.1847624459 0 -1.1463921246 -2.5708131651 1.4884731312 0 -2.2856289356 -1.3085033896 2.0005318271 0 0.8742988461 -1.033430643 0.9475668736 0 -0.984489347 2.786669103 -1.6852057333 0 1.3612509021 2.8610200663 -0.7615238865 0 -4.8231073186 1.4893718957 -0.3793296976 0 -5.7004464863 -0.0521690757 -0.4633072148 0 -6.0171264415 -0.0013965314 2.0310016218 0 -5.1444668729 1.5390245452 2.1089238243 0 -6.7088277738 1.4492075486 1.2776229068 0 4.7799160499 0.2922042908 1.9846964795 0 5.9399966742 0.2818911438 0.6139676348 0 5.0887961478 1.8016946644 1.0503002532 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7214,.272,-.1357;-2.6037,.614,-1.315;-3.8665,-.1261,.5015;2.4943,1.0311,.7022;3.4967,-1.1667,-.1032;3.9226,.948,-1.4082;-1.8787,-1.3546,-.1378;-3.1248,-.5393,-.5968;-.8334,-.2565,-.1379;-1.5305,-2.3935,-1.225;-2.0619,-2.0359,1.2213;-1.3271,.8238,-.8662;.4466,-.2133,.3854;-.5772,1.9635,-1.1125;1.2053,.9334,.1448;.7205,2.0047,-.5959;-5.072,.5815,.1793;-5.7788,.911,1.4794;5.0242,.7164,1.0133;-3.7548,-1.0721,-1.3184;-1.4387,-1.9215,-2.2064;-.5783,-2.8758,-.9931;-2.3044,-3.1654,-1.2806;-2.8781,-2.7618,1.1848;-1.1464,-2.5708,1.4885;-2.2856,-1.3085,2.0005;.8743,-1.0334,.9476;-.9845,2.7867,-1.6852;1.3613,2.861,-.7615;-4.8231,1.4894,-.3793;-5.7004,-.0522,-.4633;-6.0171,-.0014,2.031;-5.1445,1.539,2.1089;-6.7088,1.4492,1.2776;4.7799,.2922,1.9847;5.94,.2819,.614;5.0888,1.8017,1.0503; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ethofumesate CONF106 gas 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1025 A 911 A 911 1314 1025 76 76 1677.1586609678 37 37 37 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 -0.0387370320 0.000000 6.443120 0.000000 7.624935 2.332738 0.000000 1.668553 5.498386 6.468256 0.000000 1.456509 6.469447 7.460888 2.546343 0.000000 1.454899 6.535526 8.091390 2.549748 2.521143 0.000000 5.831521 2.405509 2.422597 5.051725 5.378810 6.369563 0.000000 6.909496 1.455108 1.388203 5.977290 6.669467 7.248238 1.558253 0.000000 4.585301 2.297186 3.102488 3.665641 4.424853 5.067940 1.516092 2.354000 0.000000 5.989520 3.194494 3.684900 5.625069 5.294975 6.398161 1.543601 2.524745 2.496960 0.000000 6.372894 3.707775 2.724319 5.516721 5.779949 7.185546 1.531244 2.583601 2.553995 2.528708 0.000000 5.130843 1.369310 3.036595 4.135953 5.273883 5.279152 2.362259 2.272089 1.393283 3.243715 3.615965 0.000000 3.351346 3.588826 4.315465 2.417047 3.232813 4.080310 2.642532 3.718307 1.383462 3.354933 3.211317 2.405876 0.000000 4.721540 2.443110 4.217865 3.687374 5.235782 4.622483 3.695064 3.608362 2.437963 4.461522 4.862679 1.386315 2.833808 0.000000 2.616612 4.091622 5.193522 1.407732 3.118093 3.129849 3.850446 4.633469 2.377400 4.519946 4.544240 2.728991 1.395954 2.412306 0.000000 3.495586 3.674450 5.175399 2.404013 4.243560 3.468474 4.272074 4.610719 2.781596 4.980742 5.231642 2.379167 2.440853 1.397394 1.389702 0.000000 8.804419 2.885550 1.434459 7.597609 8.749757 9.140986 3.747773 2.376995 4.332265 4.833691 4.122719 3.895577 5.579283 4.876643 6.287236 6.014927 0.000000 9.657680 4.240110 2.385197 8.310402 9.636255 10.122182 4.791577 3.668556 5.332582 6.023446 4.750414 5.032597 6.420012 5.906171 7.110561 6.909743 1.516097 0.000000 1.793051 7.975979 8.945179 2.568362 2.669426 2.670351 7.298240 8.400969 6.048410 7.592526 7.604688 6.624489 4.713142 6.119673 3.922440 4.771915 10.131489 10.814876 0.000000 7.687526 2.041491 2.054061 6.896144 7.353206 7.939226 2.234573 1.096020 3.254731 2.588877 3.200726 3.113252 4.614278 4.399299 5.546653 5.478762 2.590814 3.982104 9.257763 0.000000 5.977129 2.929198 4.055850 5.713717 5.417730 6.133122 2.189588 2.709960 2.723495 1.092945 3.485757 3.057040 3.631766 4.126955 4.546396 4.761441 5.015672 6.359637 7.687310 2.621863 0.000000 5.397308 4.047700 4.539429 5.251516 4.507615 5.920453 2.176385 3.478591 2.767142 1.092267 2.794612 3.776763 3.168462 4.840719 4.357298 5.065954 5.789658 6.891919 6.951079 3.667305 1.767250 0.000000 7.031142 3.791339 3.853950 6.676049 6.247744 7.464087 2.183189 2.834903 3.454201 1.094425 2.755685 4.128057 4.365559 5.414516 5.581251 6.029038 4.881556 6.025451 8.604611 2.546955 1.775956 1.773712 0.000000 7.382479 4.209467 2.896668 6.594047 6.696406 8.169229 2.174441 2.859076 3.493868 2.785390 1.092953 4.412327 4.264632 5.735846 5.604521 6.232212 4.123272 4.689393 8.635649 3.144747 3.778637 3.169418 2.563159 0.000000 5.866421 4.486164 3.788092 5.181351 5.105256 6.816736 2.158742 3.519884 2.845929 2.746226 1.093468 4.135299 3.051548 5.258230 4.428969 5.363335 5.202014 5.795048 7.007730 4.114402 3.762892 2.563963 3.059751 1.768495 0.000000 6.568535 3.845709 2.478777 5.477845 6.154794 7.433301 2.177159 2.835879 2.790840 3.485877 1.089205 3.699130 3.357507 4.828629 4.544968 5.172583 3.827858 4.171352 7.649124 3.637229 4.334907 3.785905 3.770134 1.768778 1.775807 0.000000 3.314143 4.464216 4.847377 2.635677 2.828254 4.332222 2.976585 4.315343 2.167503 3.514687 3.114630 3.403739 1.082370 3.915651 2.150020 3.411193 6.209365 6.951823 4.504246 5.154055 4.010781 3.044728 4.428781 4.138128 2.596019 3.342087 0.000000 5.556026 2.734873 4.644503 4.569875 6.181644 5.247608 4.510436 4.102168 3.417255 5.229203 5.732823 2.154278 3.916047 1.082350 3.402736 2.169131 5.004682 6.043087 6.904534 4.764328 4.758631 5.719010 6.110079 6.527479 6.229050 5.661101 4.997974 0.000000 3.558737 4.590886 6.151982 2.602879 4.606065 3.261692 5.353272 5.631540 3.863156 6.015613 6.295141 3.374683 3.406433 2.164807 2.135721 1.082231 6.889690 7.733390 4.600735 6.477105 5.727114 6.060205 7.072785 7.305908 6.391836 6.189799 4.280755 2.522145 0.000000 8.634196 2.562735 2.073808 7.411068 8.737865 8.822687 4.100719 2.654654 4.361679 5.160734 4.755381 3.591895 5.590481 4.334741 6.076646 5.571728 1.094670 2.168636 9.975322 2.929861 5.140633 6.119598 5.368687 4.929686 5.787229 4.464375 6.370685 4.257145 6.346162 0.000000 9.433084 3.280092 2.073587 8.347782 9.271440 9.720955 4.050678 2.624706 4.882219 4.842556 4.473486 4.478335 6.207419 5.543635 7.002195 6.743669 1.099761 2.169823 10.853103 2.357323 4.969401 5.872797 4.678996 4.245441 5.558096 4.394298 6.795639 5.638465 7.644814 1.775704 0.000000 9.980364 4.819308 2.642045 8.676153 9.819677 10.560708 4.864279 3.944676 5.624997 6.037652 4.520923 5.574097 6.673240 6.582942 7.522986 7.504708 2.159111 1.092455 11.111380 4.181256 6.527185 6.854778 5.895880 4.264894 5.533560 3.953926 7.051997 6.849156 8.392382 3.075349 2.514844 0.000000 9.232910 4.362833 2.643827 7.783774 9.321185 9.743309 4.907722 3.964819 5.182435 6.296066 4.803139 4.892300 6.107441 5.605144 6.674147 6.475387 2.155340 1.092280 10.260593 4.527185 6.658056 7.068432 6.456464 4.948482 5.767177 4.036474 6.647693 5.766927 7.232669 2.509411 3.075286 1.772147 0.000000 10.591139 4.926597 3.341112 9.230547 10.625570 10.976935 5.761479 4.507010 6.279656 6.916968 5.808880 5.826615 7.399979 6.601057 8.011426 7.682028 2.153721 1.093296 11.758901 4.671450 7.160583 7.838679 6.872958 5.693464 6.866274 5.262343 7.986003 6.582948 8.442601 2.510587 2.510339 1.774903 1.773796 0.000000 2.370019 8.093744 8.782638 2.723012 2.852079 3.560461 7.180099 8.357060 6.026233 7.572115 7.267245 6.760637 4.646632 6.409734 4.071141 5.105956 10.020113 10.588925 1.087802 9.252697 7.819041 6.900266 8.532572 8.283250 6.600321 7.244615 4.252857 7.274538 5.082107 9.961922 10.767976 10.801133 10.003168 11.568485 0.000000 2.341879 8.765010 9.815582 3.527335 2.929557 2.933031 8.023407 9.182109 6.836201 8.145454 8.352892 7.436116 5.520443 6.948560 4.802276 5.628047 11.024611 11.767573 1.089426 9.977759 8.200916 7.418999 9.134744 9.346064 7.688926 8.491927 5.244297 7.714183 5.432200 10.876077 11.694958 12.044128 11.255248 12.719899 1.795770 0.000000 2.369866 8.135067 9.176826 2.728826 3.560410 2.851856 7.740765 8.698090 6.381217 8.160414 8.117157 6.767074 5.104187 6.066924 4.081083 4.672578 10.270767 10.912509 1.087843 9.595717 8.190043 7.626924 9.206771 9.182329 7.628132 8.059678 5.080401 6.733347 4.277788 10.019342 11.051497 11.294000 10.291227 11.805077 1.801961 1.795754 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9032,.112,.0409;2.3466,-.7906,-1.2394;3.7096,.0356,.4639;-2.7064,-.6445,.9237;-3.5806,1.5273,-.0776;-4.1873,-.6714,-1.1517;1.7918,1.3315,-.2517;2.9657,.3888,-.6537;.6748,.3152,-.1171;1.4831,2.279,-1.4305;2.0608,2.13,1.0269;1.0725,-.8643,-.7431;-.5891,.4147,.4365;.24,-1.9671,-.8558;-1.4307,-.6939,.3304;-1.0418,-1.8651,-.3086;4.8543,-.7837,.1881;5.5751,-1.0312,1.4987;-5.1989,-.1229,1.258;3.6088,.8013,-1.4395;1.3306,1.7193,-2.3567;.5731,2.8479,-1.2273;2.3057,2.9851,-1.5813;2.923,2.7893,.8987;1.192,2.7521,1.259;2.2575,1.4698,1.8706;-.9435,1.3148,.9221;.5734,-2.8698,-1.3512;-1.7437,-2.6863,-.3722;4.528,-1.7228,-.27;5.5051,-.263,-.5294;5.8909,-.0875,1.9495;4.9184,-1.5472,2.2026;6.4601,-1.651,1.3316;-4.8978,.3776,2.1757;-6.0944,.3332,.8374;-5.3358,-1.1919,1.4062; 0.8353196 0.1602447 0.1514948 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= 911 RedAO= T EigKep= 1.55D-06 NBF= 911 NBsUse= 907 1.00D-06 EigRej= 9.55D-07 NBFU= 907 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= 1000 1000 1000 1000 1000 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.78197579422 -1280.89050365716 -0.108527862938 -1280.88621992391 0.004283733253 -1280.89361655941 -0.007396635503 -1280.89377838060 -0.000161821187 -1280.89380010403 -0.000021723430 -1280.89380358418 -0.000003480151 -1280.89380378527 -0.000000201094 -1280.89380383042 -0.000000045151 -1280.89380383354 -0.000000003112 -1280.89380383374 -0.000000000202 -1280.89380383365 0.000000000085 -1280.89380383 12 1.276297922748e+03 -6.362518002470e+03 2.128206351953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413458657 LenY= 1412407007 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. PT18835.800S 2024-09-12T13:37:11.000 -89.06662 -19.18259 -19.15702 -19.14223 -19.13269 -19.13261 -10.28172 -10.23796 -10.23261 -10.22438 -10.22296 -10.20346 -10.18551 -10.18464 -10.18322 -10.18160 -10.16870 -10.16695 -10.16395 -8.12172 -6.08658 -6.08330 -6.08309 -1.14200 -1.09626 -1.05175 -1.03629 -1.01680 -0.86820 -0.83074 -0.79619 -0.77149 -0.75460 -0.74095 -0.69757 -0.68521 -0.65942 -0.63757 -0.62038 -0.58791 -0.57375 -0.54192 -0.53095 -0.52251 -0.51289 -0.50757 -0.48974 -0.47257 -0.46853 -0.45947 -0.45800 -0.45083 -0.44663 -0.44420 -0.43092 -0.42342 -0.41131 -0.40596 -0.39968 -0.39447 -0.38890 -0.37787 -0.37227 -0.37050 -0.36785 -0.35661 -0.35325 -0.34347 -0.33693 -0.33284 -0.32620 -0.32098 -0.30482 -0.29000 -0.26280 -0.22879 -0.02465 -0.01502 -0.00668 -0.00003 0.01168 0.01581 0.01773 0.02642 0.03046 0.03348 0.03416 0.03948 0.04291 0.04676 0.04903 0.05108 0.05639 0.05926 0.06360 0.06502 0.07305 0.07509 0.07654 0.07966 0.08195 0.08926 0.09438 0.09530 0.09955 0.10152 0.10480 0.10898 0.11113 0.11625 0.12008 0.12602 0.12969 0.13075 0.13321 0.13590 0.13857 0.14582 0.14847 0.15006 0.15542 0.15769 0.16166 0.16379 0.17298 0.17531 0.17772 0.17966 0.18477 0.18587 0.18947 0.19261 0.19562 0.19975 0.20084 0.20302 0.20371 0.20812 0.20965 0.21402 0.22131 0.22401 0.22584 0.22871 0.23001 0.23295 0.23527 0.23792 0.24384 0.24690 0.25035 0.25251 0.25367 0.25893 0.26436 0.26796 0.27330 0.27404 0.27834 0.28436 0.28704 0.29137 0.29321 0.29420 0.30133 0.30787 0.31035 0.31359 0.32012 0.32214 0.32757 0.33052 0.33216 0.33426 0.33520 0.33958 0.34372 0.34624 0.35213 0.35336 0.35826 0.36343 0.36702 0.36902 0.37391 0.37872 0.38175 0.38905 0.39326 0.39374 0.39655 0.40131 0.41002 0.41329 0.41618 0.42187 0.42478 0.42562 0.42822 0.42915 0.43746 0.44132 0.44759 0.45831 0.46035 0.46365 0.46751 0.47660 0.47949 0.48451 0.49097 0.49666 0.49820 0.50198 0.50902 0.51226 0.51642 0.52104 0.52845 0.53731 0.54091 0.54152 0.55187 0.55226 0.55667 0.56244 0.56576 0.57164 0.57330 0.57860 0.57943 0.58397 0.58797 0.59673 0.60015 0.60790 0.61572 0.61688 0.61925 0.62228 0.62942 0.63557 0.64064 0.64546 0.64802 0.64998 0.65386 0.66596 0.67165 0.67277 0.67867 0.68175 0.68618 0.68793 0.69810 0.70442 0.71032 0.71469 0.71602 0.72315 0.72467 0.72907 0.73688 0.74457 0.74636 0.75617 0.75813 0.76405 0.77361 0.77830 0.78380 0.79106 0.79987 0.80428 0.80912 0.82070 0.82234 0.82841 0.83236 0.83840 0.84161 0.84528 0.84774 0.86023 0.86422 0.86844 0.87780 0.88197 0.88550 0.88986 0.89606 0.90489 0.90820 0.91435 0.91994 0.92632 0.93038 0.93966 0.94825 0.95320 0.95813 0.96345 0.97707 0.97851 0.98723 0.98886 0.99662 1.00175 1.00755 1.01166 1.01482 1.02278 1.02514 1.03405 1.03930 1.04679 1.05218 1.05785 1.06111 1.06520 1.07552 1.08115 1.08449 1.08863 1.09523 1.09700 1.10595 1.11078 1.11798 1.12195 1.12565 1.13382 1.13654 1.14368 1.15098 1.15489 1.15591 1.15985 1.16359 1.16858 1.17275 1.17725 1.18296 1.18571 1.19627 1.20614 1.21187 1.21280 1.21921 1.22450 1.22769 1.23154 1.23796 1.24650 1.24825 1.25850 1.25930 1.26599 1.26997 1.27442 1.27904 1.28461 1.29150 1.29910 1.30820 1.31223 1.31252 1.31846 1.32041 1.33169 1.33502 1.34359 1.34833 1.35034 1.36522 1.36761 1.37250 1.38020 1.38422 1.39535 1.39830 1.40318 1.40739 1.41343 1.41900 1.42766 1.43230 1.43419 1.44035 1.44679 1.44938 1.45763 1.46082 1.46448 1.47677 1.48531 1.48940 1.49479 1.50377 1.50608 1.51223 1.52246 1.52704 1.53641 1.55020 1.55446 1.55525 1.56368 1.56994 1.57242 1.57497 1.58019 1.59340 1.60035 1.60697 1.61471 1.62421 1.62930 1.63339 1.65081 1.65760 1.66792 1.68638 1.69765 1.71305 1.72021 1.72244 1.73841 1.74584 1.75118 1.76688 1.77261 1.78081 1.79444 1.80572 1.82591 1.83324 1.83919 1.84730 1.86659 1.87716 1.90068 1.90666 1.91230 1.91962 1.92619 1.93439 1.93696 1.94400 1.96582 1.97472 1.98469 1.99554 2.00133 2.01658 2.02405 2.03116 2.04272 2.05771 2.06744 2.07276 2.07788 2.08360 2.10711 2.11181 2.11351 2.12147 2.13668 2.14089 2.14896 2.16060 2.16437 2.18125 2.18426 2.19147 2.19349 2.20025 2.20670 2.21300 2.23510 2.23547 2.24967 2.25922 2.26486 2.27748 2.28988 2.30813 2.32025 2.32184 2.32935 2.34931 2.36416 2.37579 2.38578 2.39633 2.41272 2.42736 2.43522 2.45303 2.46814 2.48733 2.49210 2.51147 2.52437 2.54426 2.56626 2.60295 2.61929 2.62837 2.66309 2.67072 2.68216 2.69965 2.71719 2.74653 2.76261 2.77182 2.79587 2.80375 2.81725 2.82274 2.83435 2.84091 2.85708 2.86551 2.87286 2.87985 2.88651 2.89430 2.91175 2.91422 2.92128 2.92683 2.94418 2.94500 2.95250 2.95802 2.96995 2.97159 2.98379 2.99178 3.00359 3.01395 3.02935 3.03878 3.04299 3.05937 3.06502 3.08361 3.09489 3.10221 3.11287 3.11879 3.12570 3.13774 3.14843 3.15043 3.15767 3.16399 3.17062 3.17866 3.19352 3.19725 3.21202 3.21970 3.23420 3.24475 3.25672 3.25833 3.26726 3.27279 3.28376 3.29971 3.30605 3.31082 3.31501 3.33119 3.33576 3.33858 3.34334 3.34938 3.35332 3.36039 3.37388 3.38924 3.40696 3.41282 3.41965 3.43006 3.44033 3.45153 3.45954 3.46965 3.47261 3.47630 3.48879 3.50998 3.51793 3.52582 3.53412 3.54974 3.55429 3.55957 3.56911 3.57321 3.58932 3.59147 3.59625 3.60787 3.62020 3.62454 3.62951 3.64908 3.65472 3.66862 3.67526 3.67778 3.68747 3.69253 3.69800 3.71121 3.71736 3.72839 3.75705 3.77982 3.79120 3.79805 3.80311 3.81037 3.81348 3.84545 3.85320 3.86743 3.87507 3.88598 3.89232 3.91029 3.91647 3.93315 3.94567 3.95076 3.96680 3.97246 3.98481 3.99625 4.00392 4.02786 4.06579 4.07257 4.09765 4.10803 4.12173 4.14098 4.14683 4.19395 4.21692 4.22522 4.22850 4.25538 4.27267 4.28900 4.29095 4.30900 4.31296 4.32090 4.32838 4.33830 4.34148 4.34942 4.35419 4.36309 4.37391 4.37672 4.38412 4.39193 4.40299 4.40592 4.41436 4.41733 4.43272 4.44679 4.45972 4.47162 4.47657 4.48198 4.49430 4.50234 4.51041 4.53011 4.53299 4.54325 4.54913 4.56205 4.56699 4.59582 4.59922 4.61009 4.61952 4.62739 4.64039 4.65010 4.65802 4.67132 4.67622 4.68915 4.70728 4.73486 4.74724 4.77119 4.78749 4.81209 4.82672 4.83406 4.85167 4.93697 4.94327 4.97449 4.98129 5.00955 5.01902 5.03565 5.03737 5.04415 5.04838 5.06135 5.10446 5.10948 5.13394 5.16755 5.18520 5.21394 5.22325 5.25841 5.26463 5.28544 5.31620 5.32326 5.33596 5.36109 5.36717 5.39202 5.41311 5.44474 5.45144 5.46797 5.48478 5.50102 5.51101 5.51812 5.53068 5.54878 5.56819 5.60705 5.62311 5.62976 5.64380 5.65949 5.67494 5.68029 5.69289 5.71444 5.72687 5.74161 5.75159 5.76172 5.78083 5.79709 5.81085 5.82985 5.86325 5.87254 5.88180 5.89532 5.90812 5.93721 5.94426 5.95146 5.97843 5.99124 5.99835 6.06021 6.08499 6.14018 6.20306 6.26371 6.41730 6.46729 6.49366 6.50843 6.60295 6.67398 6.72786 6.74764 6.88644 7.11110 7.16167 7.18063 7.19927 7.20361 7.21854 7.22453 7.24992 7.27209 7.27942 7.30317 7.32073 7.32461 7.36354 7.37291 7.40159 7.42144 7.43730 7.45026 7.45699 7.47279 7.50682 7.52031 7.53296 7.56765 7.58230 7.64010 7.67162 7.68200 7.70099 7.73039 7.74839 7.76143 7.80186 7.80464 7.81032 7.83321 7.83986 7.86454 7.88087 7.92515 7.96079 7.97402 8.02152 8.02859 8.08571 8.10362 8.16313 8.19207 8.19826 8.23643 8.24932 8.29475 8.30895 8.32934 8.39657 8.41961 8.47272 8.51622 8.60737 8.63000 8.75168 8.82422 9.06623 9.17759 9.40594 14.32258 14.33660 14.36171 14.37977 14.40117 14.40792 14.42692 14.45457 14.45572 14.48857 14.50595 14.51728 14.52188 14.55723 14.57611 14.58277 14.61966 14.62999 14.63448 14.76410 14.93776 15.00095 15.01604 15.14652 15.23247 17.82238 17.92609 18.06242 24.10845 24.14886 24.26195 24.35422 24.41602 24.41706 24.49865 24.56210 24.98580 25.02788 25.42056 25.44568 25.83124 50.03368 50.14197 50.20890 50.29336 50.32526 190.17073 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 S O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.533547 -0.812214 -0.534490 -0.629527 -0.390918 -0.391009 -0.431969 0.714834 1.155743 -0.484281 -0.254435 -0.181252 -0.302058 -0.152413 0.090741 0.004975 0.015584 -0.458981 -0.234773 0.134356 0.149872 0.153712 0.147479 0.142362 0.150116 0.166283 0.149586 0.145856 0.143277 0.165802 0.133614 0.139816 0.145559 0.142824 0.182336 0.168174 0.181867 -0.00000 1.2606 -0.2798 2.3804 2.7081 -99.4764 -118.4522 -123.2016 3.9267 -15.3864 -0.6991 14.2336 -4.7421 -9.4916 3.9267 -15.3864 -0.6991 -62.7190 -17.1464 8.0392 7.5386 -14.6088 66.8721 -10.4968 5.1524 -3.0143 -3.3058 -6516.2988 -1211.8134 -723.3938 -57.2210 -350.9411 26.2549 21.2792 -30.3922 -0.1261 -1487.1594 -1386.7913 -326.8318 -46.9320 -10.9770 -10.5772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-12T00:00:00.000 0 Single Point ethofumesate CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.8938038 RMSD=5.543e-09 Dipole=-0.4813252,0.1704826,0.935109 Quadrupole=10.6038104,-2.8416676,-7.7621428,5.0036759,10.5246048,0.757011 PG=C01 [X(C13H18O5S1)] 0 3.721370553 0.2720463197 -0.1356964853 0 -2.603678138 0.6139578434 -1.3149563461 0 -3.8664581812 -0.1260851425 0.5014652671 0 2.4942765931 1.0310996468 0.7022456666 0 3.496718752 -1.1666668719 -0.1032336376 0 3.9226395473 0.9479854102 -1.4082246291 0 -1.8786968768 -1.3545677803 -0.1377629706 0 -3.1248064544 -0.5393340671 -0.5968451389 0 -0.8333692552 -0.2564674942 -0.1379132757 0 -1.5305314316 -2.3935415565 -1.22496925 0 -2.0618759567 -2.0358685155 1.2212745296 0 -1.3271421473 0.8238455562 -0.8661650738 0 0.4465635251 -0.2133329304 0.3854218684 0 -0.5772105917 1.9634887678 -1.112510913 0 1.2053136444 0.9334392125 0.144798569 0 0.7205081508 2.0047337713 -0.595852528 0 -5.0719684762 0.5814782053 0.1793285014 0 -5.7788315881 0.9109971001 1.4794483453 0 5.0242393456 0.7164003011 1.0132662509 0 -3.754771863 -1.0720602237 -1.3183759698 0 -1.4387313412 -1.9214694979 -2.2064219171 0 -0.5782966957 -2.8757569759 -0.9930957173 0 -2.3044290085 -3.1653959317 -1.2805517127 0 -2.8781139919 -2.7617947646 1.1847624459 0 -1.1463921246 -2.5708131651 1.4884731312 0 -2.2856289356 -1.3085033896 2.0005318271 0 0.8742988461 -1.033430643 0.9475668736 0 -0.984489347 2.786669103 -1.6852057333 0 1.3612509021 2.8610200663 -0.7615238865 0 -4.8231073186 1.4893718957 -0.3793296976 0 -5.7004464863 -0.0521690757 -0.4633072148 0 -6.0171264415 -0.0013965314 2.0310016218 0 -5.1444668729 1.5390245452 2.1089238243 0 -6.7088277738 1.4492075486 1.2776229068 0 4.7799160499 0.2922042908 1.9846964795 0 5.9399966742 0.2818911438 0.6139676348 0 5.0887961478 1.8016946644 1.0503002532