Gaussian 16 GINC-CABRERA ALCAMI Optimization Mecarbam CONF1060 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C10H20NO5PS2)] C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.21446099999986 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5049,.2621,1.9663;-3.6212,-.6405,-.3484;-1.7493,-.3823,-.001;-.9373,.6401,-.9235;-.7613,-1.6186,-.2165;3.1038,.3712,-1.0403;.4062,2.6187,1.6951;2.5825,-.7396,.8267;1.9031,1.4425,.492;.3135,.3033,2.0954;.8799,1.5386,1.4229;-1.4966,1.9343,-1.242;-1.0037,-2.8741,.4474;2.2833,2.6631,-.2236;2.5316,.2515,.1401;-1.9329,1.9713,-2.6837;.1497,-3.794,.1455;3.8306,-.7522,-1.5695;2.9142,-1.7089,-2.2941;.7224,-.6452,1.7788;.5212,.3956,3.1646;-.7087,2.6615,-1.0491;-2.3299,2.1709,-.576;-1.9463,-3.2934,.0889;-1.0952,-2.709,1.5243;1.9402,3.5254,.3355;1.8409,2.695,-1.2188;3.3647,2.7294,-.308;-1.1031,1.751,-3.3561;-2.2997,2.9705,-2.9221;-2.7382,1.2625,-2.8767;-.0202,-4.7489,.6438;1.0931,-3.389,.5121;.2399,-3.9877,-.9236;4.3895,-1.2493,-.7754;4.5492,-.3086,-2.2577;3.513,-2.507,-2.7349;2.1851,-2.1698,-1.6264;2.3772,-1.21,-3.1025; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488919/Gau-3549704.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488919/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Mecarbam CONF1060 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.0845 1.8234 1.9213 1.5986 1.5973 1.4454 1.4408 1.3172 1.4389 1.2104 1.2068 1.3866 1.4652 1.3919 1.5162 1.0804 1.0931 1.5067 1.0894 1.0927 1.5059 1.0921 1.0934 1.0834 1.0896 1.0867 1.0905 1.0908 1.0901 1.0903 1.0902 1.0902 1.51 1.0909 1.0893 1.0907 1.0908 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 100.9947 109.0496 106.7024 107.1045 118.456 118.3102 95.9101 120.2154 120.5479 118.5617 117.4943 124.2127 118.1756 111.0718 109.6839 105.1114 116.3543 107.1017 106.7892 120.1065 118.7515 121.1295 110.1712 106.1912 110.7687 111.2511 110.9209 107.4083 108.125 109.1782 109.6534 111.1485 110.7206 107.9992 109.1941 111.4101 110.3053 108.6347 107.8606 109.3514 124.483 110.1828 125.3035 111.3883 109.2047 111.5569 107.833 108.7601 107.9683 108.9065 111.6234 111.6173 107.8511 107.7841 108.9133 111.3806 110.2953 104.3358 111.8092 110.809 107.9033 108.9222 112.3112 111.3729 107.7674 107.779 108.5252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 175.6316 -55.3255 46.4932 77.9297 -52.0931 -166.5726 -78.2794 45.1021 171.8575 68.9792 -54.6385 178.5008 -107.7483 131.6709 15.3561 -175.1746 63.7759 -54.3632 0.7468 178.8205 85.4078 -39.3543 -154.9999 -5.705 172.9952 178.3166 -2.9832 20.0256 -99.9689 138.3905 -163.7467 76.2587 -45.3819 158.437 -23.5086 -17.516 160.5384 49.8825 -128.8349 176.3039 -2.4135 -64.3757 116.9069 -57.8405 -176.8335 63.9016 59.6501 -59.3429 -178.6078 179.1442 60.1512 -59.1137 179.9142 60.9459 -61.2042 -60.2679 -179.2361 58.6137 59.7695 -59.1988 178.6511 176.2328 -64.4683 57.496 -59.8583 59.4406 -178.5951 60.5589 179.8578 -58.1779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 581 A 562 A 886 581 2186.3552439908 39 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= 562 RedAO= T EigKep= 8.05D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 44 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00317 0.00488 0.00556 0.00597 0.00663 0.00771 0.00892 0.01236 0.01499 0.01561 0.01837 0.02434 0.03587 0.04620 0.05152 0.05353 0.05458 0.05582 0.05668 0.05695 0.05754 0.05775 0.05815 0.05950 0.05978 0.06011 0.06248 0.06988 0.07413 0.07551 0.07831 0.08303 0.11038 0.11211 0.11536 0.11800 0.11913 0.13052 0.13544 0.13757 0.14133 0.14404 0.15481 0.15565 0.15818 0.15981 0.15996 0.16011 0.16016 0.16033 0.16059 0.16159 0.16241 0.16290 0.16571 0.17408 0.20481 0.21815 0.22138 0.22692 0.22934 0.23431 0.24553 0.24979 0.25404 0.25931 0.26344 0.28643 0.29522 0.30840 0.31419 0.31782 0.31913 0.32858 0.34094 0.34397 0.34459 0.34513 0.34564 0.34675 0.34707 0.34735 0.34758 0.34785 0.34800 0.34831 0.34854 0.34924 0.34932 0.35026 0.35085 0.35343 0.35483 0.35931 0.36282 0.36479 0.38798 0.40266 0.42747 0.44288 0.49512 0.51438 0.52944 0.55539 0.57096 0.64549 0.97307 1.04598 1.15242 1.93543 -4.01920225e-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 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 4.01494 3.50668 3.68870 3.03734 3.03394 2.76736 2.76324 2.51248 2.76605 2.31300 2.29218 2.62543 2.79302 2.66179 2.87201 2.04452 2.06117 2.85468 2.06424 2.06438 2.85467 2.06471 2.06624 2.05742 2.06124 2.04908 2.06137 2.06746 2.06484 2.06713 2.06415 2.06469 2.86208 2.06078 2.05897 2.06790 2.06017 2.06401 1.77042 1.92036 1.87219 1.86702 2.05255 2.05948 1.66865 2.13259 2.13554 2.04909 2.01951 2.16899 2.09325 1.94378 1.90675 1.81958 2.01119 1.86507 1.90694 2.08144 2.08106 2.11976 1.87650 1.88031 1.90378 1.95614 1.94414 1.90119 1.86912 1.89474 1.89335 1.95256 1.94886 1.90336 1.89717 1.92924 1.90855 1.90359 1.90876 1.91630 2.17658 1.93252 2.17369 1.93792 1.90276 1.93114 1.89668 1.90129 1.89321 1.90402 1.93454 1.93435 1.89581 1.89240 1.90184 1.93521 1.89567 1.80526 1.95925 1.95426 1.90730 1.89919 1.94157 1.93442 1.89704 1.89218 1.89845 3.05708 -0.97407 0.79997 1.48098 -0.76048 -2.79713 -1.25259 0.92137 3.11535 1.18195 -0.99271 3.10160 -2.74793 1.42375 -0.63747 3.12255 1.01143 -1.05471 0.02277 3.13480 1.46266 -0.69798 -2.72289 -0.08930 3.00558 3.11003 -0.07827 0.87169 -1.21707 2.95444 -2.32496 1.86947 -0.24221 2.66570 -0.50539 -0.41586 2.69623 1.15508 -1.93981 -2.94379 0.24450 -0.82164 2.36665 -1.00578 -3.09484 1.10770 1.05736 -1.03170 -3.11235 -3.09067 1.10346 -0.97719 3.12705 1.04034 -1.07373 -1.08206 3.11442 1.00034 1.05677 -1.02994 3.13917 3.10389 -1.08983 1.02476 -1.05551 1.03396 -3.13464 1.09742 -3.09629 -0.98171 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 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-0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 4.01491 3.50663 3.68873 3.03734 3.03395 2.76733 2.76321 2.51248 2.76605 2.31301 2.29219 2.62542 2.79304 2.66178 2.87202 2.04453 2.06117 2.85469 2.06424 2.06437 2.85467 2.06472 2.06625 2.05742 2.06124 2.04908 2.06136 2.06745 2.06484 2.06713 2.06415 2.06469 2.86208 2.06078 2.05897 2.06790 2.06017 2.06401 1.77044 1.92034 1.87220 1.86704 2.05254 2.05947 1.66865 2.13261 2.13552 2.04907 2.01950 2.16900 2.09325 1.94378 1.90678 1.81958 2.01117 1.86507 1.90692 2.08145 2.08105 2.11976 1.87650 1.88032 1.90379 1.95613 1.94413 1.90120 1.86913 1.89475 1.89337 1.95255 1.94884 1.90335 1.89717 1.92923 1.90855 1.90361 1.90876 1.91630 2.17656 1.93253 2.17369 1.93792 1.90276 1.93114 1.89668 1.90128 1.89322 1.90402 1.93454 1.93436 1.89581 1.89240 1.90185 1.93521 1.89566 1.80526 1.95925 1.95426 1.90730 1.89918 1.94157 1.93442 1.89705 1.89218 1.89845 3.05714 -0.97402 0.80003 1.48103 -0.76044 -2.79708 -1.25263 0.92130 3.11529 1.18190 -0.99275 3.10156 -2.74789 1.42380 -0.63744 3.12262 1.01151 -1.05464 0.02277 3.13480 1.46261 -0.69802 -2.72293 -0.08931 3.00559 3.10994 -0.07834 0.87166 -1.21711 2.95441 -2.32491 1.86951 -0.24216 2.66574 -0.50536 -0.41590 2.69619 1.15511 -1.93981 -2.94374 0.24454 -0.82162 2.36665 -1.00577 -3.09483 1.10770 1.05738 -1.03168 -3.11234 -3.09065 1.10347 -0.97718 3.12702 1.04031 -1.07377 -1.08207 3.11441 1.00032 1.05672 -1.02998 3.13912 3.10389 -1.08983 1.02477 -1.05552 1.03395 -3.13464 1.09742 -3.09630 -0.98170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.000433 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.745019e-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 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1246 1.8557 1.952 1.6073 1.6055 1.4644 1.4622 1.3295 1.4637 1.224 1.213 1.3893 1.478 1.4086 1.5198 1.0819 1.0907 1.5106 1.0923 1.0924 1.5106 1.0926 1.0934 1.0887 1.0908 1.0843 1.0908 1.0941 1.0927 1.0939 1.0923 1.0926 1.5145 1.0905 1.0896 1.0943 1.0902 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.4374 110.0283 107.2685 106.9724 117.6023 117.9994 95.6068 122.1884 122.3576 117.4045 115.7093 124.274 119.9346 111.3702 109.2485 104.254 115.2327 106.8606 109.2593 119.2576 119.2357 121.4534 107.5157 107.7337 109.0786 112.0785 111.3912 108.9301 107.0928 108.5607 108.4812 111.8735 111.6614 109.0546 108.7 110.5375 109.3521 109.0679 109.3637 109.796 124.7086 110.7251 124.543 111.0345 109.0202 110.6462 108.6715 108.9358 108.4729 109.0923 110.8408 110.8304 108.6218 108.4267 108.9676 110.8793 108.6138 103.434 112.257 111.9708 109.2801 108.8154 111.2439 110.8342 108.6926 108.414 108.7731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 175.1578 -55.8103 45.8348 84.854 -43.5726 -160.2637 -71.768 52.7904 178.4966 67.7205 -56.8782 177.7084 -157.4448 81.575 -36.5242 178.9089 57.9508 -60.4304 1.3047 179.6111 83.8042 -39.9914 -156.01 -5.1166 172.2073 178.1915 -4.4846 49.944 -69.7329 169.2769 -133.2104 107.1127 -13.8775 152.7333 -28.9569 -23.827 154.4828 66.1813 -111.1432 -168.6667 14.0089 -47.0764 135.5992 -57.627 -177.3212 63.4665 60.5822 -59.112 -178.3243 -177.0822 63.2236 -55.9887 179.1668 59.6073 -61.5204 -61.9972 178.4432 57.3155 60.5485 -59.011 179.8613 177.8397 -62.4425 58.7142 -60.4764 59.2414 -179.6019 62.8777 -177.4045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485939002 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5049,.2621,1.9663;-3.6212,-.6405,-.3484;-1.7493,-.3823,-.001;-.9373,.6401,-.9235;-.7613,-1.6186,-.2165;3.1038,.3712,-1.0403;.4062,2.6187,1.6951;2.5825,-.7396,.8267;1.9031,1.4425,.492;.3135,.3033,2.0954;.8799,1.5386,1.4229;-1.4966,1.9343,-1.242;-1.0037,-2.8741,.4474;2.2833,2.6632,-.2236;2.5316,.2515,.1401;-1.9329,1.9713,-2.6837;.1497,-3.794,.1455;3.8306,-.7522,-1.5695;2.9142,-1.7089,-2.2941;.7223,-.6453,1.7788;.5212,.3956,3.1646;-.7087,2.6615,-1.0491;-2.3299,2.1708,-.576;-1.9463,-3.2934,.0889;-1.0952,-2.709,1.5243;1.9402,3.5254,.3355;1.8409,2.695,-1.2188;3.3647,2.7294,-.308;-1.1031,1.751,-3.3561;-2.2997,2.9705,-2.922;-2.7382,1.2625,-2.8767;-.0202,-4.7489,.6438;1.0931,-3.389,.5121;.2399,-3.9877,-.9236;4.3896,-1.2493,-.7754;4.5492,-.3086,-2.2577;3.513,-2.507,-2.7349;2.1851,-2.1698,-1.6264;2.3772,-1.21,-3.1025; 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1.773558 1.774231 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.3425442 0.2638753 0.2334147 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= 572 572 572 572 572 MxSgAt= 39 MxSgA2= 39. 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 572 572 572 572 572 MxSgAt= 39 MxSgA2= 39. 1 2.76087479e+00 7.13706621e-01 7.77166581e-01 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 16 16 15 8 8 8 8 8 7 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 1 1 -0.007789197 0.001406824 0.011072654 -0.015726152 -0.002545503 -0.004641107 0.004027104 0.000275448 0.001330013 0.005971332 -0.002094059 -0.001783146 0.006603819 0.001402898 -0.004748590 0.001596474 0.009151977 -0.009685061 -0.005970702 0.015891395 0.003804313 0.000704479 -0.012241442 0.008045713 -0.000697417 0.002744785 0.000820009 0.005243597 -0.003619986 0.003771004 0.002971655 -0.009801339 0.000107951 -0.002095997 0.011655314 -0.002015685 -0.001709671 -0.010155848 0.004919283 0.002026368 0.008140353 -0.003822503 -0.001316086 0.000902359 0.002077315 -0.001299808 0.000270937 -0.003516195 0.002713809 -0.002245028 -0.000415986 0.007574018 -0.007850945 -0.004755166 -0.002944724 -0.003062548 -0.001293341 0.000268485 0.000326348 -0.002659672 -0.000274214 0.001385104 0.000113570 0.001830151 -0.000652107 0.000760382 0.000166683 -0.001419347 0.000973556 -0.000765226 0.000497886 -0.001192634 0.000264381 0.001484739 0.000564925 -0.001640121 -0.000000118 0.001789974 -0.000533109 -0.001821126 -0.000988591 0.001369857 -0.002018338 -0.000510483 0.001990153 -0.001074791 -0.000257714 -0.000819711 0.002518503 -0.000209955 -0.000699804 -0.001550438 0.000352888 -0.000752578 -0.002235802 0.001273716 0.000995702 0.001844727 0.000328626 -0.000361611 0.000821681 -0.001959262 -0.001583154 0.000966421 0.002166880 -0.000139325 0.001649949 -0.000339036 0.001637664 -0.001664573 -0.000857663 -0.000333336 0.000967795 0.001823023 -0.000503788 0.001747893 -0.000444001 0.015891395 0.004242144 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1962.20554194599 -1962.20554242614 -0.000000480147 -1962.20554242680 -0.000000000658 -1962.20554243176 -0.000000004963 -1962.20554243214 -0.000000000379 -1962.20554243206 0.000000000084 -1962.20554243205 0.000000000006 -1962.20554243 7 1.957223144038e+03 -9.071134840563e+03 2.932988553079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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) PT104855.900S 2024-09-20T09:19:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N 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 H H 0.328000 -0.279204 -0.243039 0.004551 0.075915 -0.038896 -0.270616 -0.340202 0.095646 -0.338551 -0.400660 -0.178596 -0.283795 -0.267452 -0.059971 -0.531307 -0.546258 -0.140795 -0.425201 0.270734 0.269215 0.209086 0.225513 0.213489 0.210633 0.199756 0.197867 0.189912 0.160057 0.164552 0.168007 0.167724 0.166911 0.166953 0.183632 0.181657 0.165875 0.167363 0.161496 -0.00000 -88.87040 -88.81661 -77.19633 -19.18026 -19.16404 -19.16402 -19.12482 -19.12061 -14.38010 -10.34942 -10.30700 -10.23344 -10.23273 -10.22983 -10.21907 -10.20248 -10.16145 -10.16051 -10.15731 -7.95660 -7.90446 -6.67855 -5.92035 -5.91667 -5.91050 -5.86882 -5.86118 -5.86099 -4.84053 -4.84047 -4.83862 -1.13496 -1.08793 -1.07279 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2.19684 2.21000 2.21822 2.25043 2.27857 2.30354 2.31088 2.32345 2.34627 2.35302 2.35582 2.37079 2.45350 2.46514 2.47445 2.48154 2.48884 2.49661 2.50227 2.51250 2.51566 2.52860 2.53644 2.53919 2.55524 2.58086 2.59084 2.59194 2.59920 2.61101 2.61489 2.62149 2.62657 2.63636 2.64014 2.64680 2.66753 2.67855 2.68643 2.69416 2.69584 2.70820 2.72435 2.73342 2.76991 2.77484 2.78581 2.80324 2.81230 2.82872 2.83995 2.85391 2.86024 2.86515 2.87332 2.88890 2.89373 2.90602 2.91866 2.92624 2.93020 2.93698 2.95214 2.96458 2.97040 2.99394 3.01022 3.02598 3.07274 3.09825 3.11133 3.11896 3.13766 3.15129 3.19433 3.23121 3.26303 3.27692 3.31566 3.32007 3.33556 3.34378 3.37253 3.43149 3.44270 3.44876 3.58595 3.61274 3.65640 3.77891 3.78490 3.81260 3.81373 3.82307 3.82495 3.82870 3.82905 3.83263 3.84588 3.84853 3.86050 3.88185 3.92655 4.00061 4.01861 4.02097 4.03473 4.13825 4.17022 4.24183 4.24861 4.26501 4.84372 4.92333 5.09000 5.10520 5.10696 5.14340 5.18597 5.21054 5.22179 5.23463 5.25330 5.42622 5.46459 5.54866 5.66687 5.81545 5.92034 7.20308 7.94448 7.99752 13.95689 14.00413 14.05480 17.35059 17.36004 17.37160 17.44956 17.46955 17.52546 23.82908 23.83262 23.86295 23.87737 23.88836 23.89250 23.96148 23.98662 24.00883 24.02609 35.54468 49.91954 49.92995 49.94772 50.01696 50.03433 163.34386 189.13805 189.19450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N 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 H H 0.307673 -0.274873 -0.294365 -0.007175 0.041250 -0.034604 -0.307794 -0.297577 0.099706 -0.444152 -0.151448 -0.117486 -0.205110 -0.306193 -0.111712 -0.628564 -0.511476 -0.146275 -0.450628 0.266875 0.268688 0.211075 0.201439 0.212737 0.209001 0.194497 0.202127 0.188494 0.168187 0.173974 0.170770 0.167425 0.168101 0.166917 0.185106 0.185890 0.165971 0.171835 0.161695 -0.00000 1.96013091e+00 1.93797713e+00 1.24671497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9822 4.9258 0.3169 7.0133 -137.5337 -141.9343 -132.0622 -2.5466 17.2186 -4.7520 -0.3570 -4.7575 5.1145 -2.5466 17.2186 -4.7520 106.2891 96.5696 -7.6854 5.8758 44.4569 -22.1762 9.9137 -5.0596 26.8310 3.4793 -3473.7760 -2518.3023 -1745.2932 -78.9316 106.6694 84.5952 -57.6349 67.1564 3.5692 -955.8695 -910.4688 -704.9902 -21.7326 86.1380 -21.9435 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1962.2055424 4.209E-9 5.398E-6 -8.2269393,4.9246874,3.3022519,-0.0741363,-4.6390771,-10.9782435 C01 [X(C10H20N1O5P1S2)] 2.4350857 -0.3437131 -1.2512516 0.000009972 -0.000000248 -0.000000384 -0.000008252 -0.000007678 0.000005166 0.000009123 0.000001755 0.000012961 -0.000006923 0.000005276 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-0.000005865 -0.000007574 -0.000000368 0.000009521 0.000002255 0.000008558 0.000006722 0.000002977 0.000004075 0.000006025 -0.000000697 0.000007733 -0.000000851 0.000003235 -0.000002458 -0.000003646 0.000000806 -0.000004206 -0.000000337 -0.000000969 0.000001160 0.000001536 -0.000000612 0.000001457 -0.000001769 -0.000004632 0.000000719 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5664,.2312,1.906;-3.4372,-1.0364,-.5553;-1.5985,-.6465,-.0285;-.7313,.2995,-.9962;-.5464,-1.8591,-.0105;2.4813,.5822,-1.3279;.4989,2.7108,2.0734;2.3547,-.6469,.5559;1.7043,1.5823,.5358;.2577,.3561,2.2232;.8388,1.6251,1.6217;-1.2064,1.6142,-1.4325;-.7598,-3.0687,.7829;2.0515,2.8899,-.0593;2.1914,.3946,-.044;-.4724,1.9633,-2.7058;.4158,-3.9817,.5255;3.0097,-.5613,-2.0733;1.8863,-1.4456,-2.573;.7373,-.5628,1.9133;.3357,.455,3.3066;-.9987,2.3261,-.6304;-2.2858,1.568,-1.5946;-1.704,-3.5243,.4753;-.8271,-2.7847,1.8366;2.3665,3.5629,.7365;1.1882,3.3199,-.5688;2.866,2.7594,-.7631;.6071,1.9575,-2.5496;-.7743,2.9642,-3.0284;-.7196,1.2544,-3.4997;.2965,-4.8942,1.1169;1.3527,-3.4995,.8133;.4687,-4.2588,-.5301;3.7073,-1.102,-1.4328;3.5587,-.0977,-2.8924;2.3157,-2.2659,-3.1564;1.3168,-1.867,-1.7443;1.2064,-.8834,-3.2168; Gaussian 16 GINC-CABRERA ALCAMI Optimization Mecarbam CONF1060 octanol EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5664,.2312,1.906;-3.4372,-1.0364,-.5553;-1.5985,-.6465,-.0285;-.7313,.2995,-.9962;-.5464,-1.8591,-.0105;2.4813,.5822,-1.3279;.4989,2.7108,2.0734;2.3547,-.6469,.5559;1.7043,1.5823,.5358;.2577,.3561,2.2232;.8388,1.6251,1.6217;-1.2064,1.6142,-1.4325;-.7598,-3.0687,.7829;2.0515,2.8899,-.0593;2.1914,.3946,-.044;-.4724,1.9633,-2.7058;.4158,-3.9817,.5255;3.0097,-.5613,-2.0733;1.8863,-1.4456,-2.573;.7373,-.5628,1.9133;.3357,.455,3.3066;-.9987,2.3261,-.6304;-2.2858,1.568,-1.5946;-1.704,-3.5243,.4753;-.8271,-2.7847,1.8366;2.3665,3.5629,.7365;1.1882,3.3199,-.5688;2.866,2.7594,-.7631;.6071,1.9575,-2.5496;-.7743,2.9642,-3.0284;-.7196,1.2544,-3.4997;.2965,-4.8942,1.1169;1.3527,-3.4995,.8133;.4687,-4.2588,-.5301;3.7073,-1.102,-1.4328;3.5587,-.0977,-2.8924;2.3157,-2.2659,-3.1564;1.3168,-1.867,-1.7443;1.2064,-.8834,-3.2168; Optimization Mecarbam CONF1060 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 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 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1246 1.8557 1.952 1.6073 1.6055 1.4644 1.4622 1.3295 1.4637 1.224 1.213 1.3893 1.478 1.4086 1.5198 1.0819 1.0907 1.5106 1.0923 1.0924 1.5106 1.0926 1.0934 1.0887 1.0908 1.0843 1.0908 1.0941 1.0927 1.0939 1.0923 1.0926 1.5145 1.0905 1.0896 1.0943 1.0902 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.4374 110.0283 107.2685 106.9724 117.6023 117.9994 95.6068 122.1884 122.3576 117.4045 115.7093 124.274 119.9346 111.3702 109.2485 104.254 115.2327 106.8606 109.2593 119.2576 119.2357 121.4534 107.5157 107.7337 109.0786 112.0785 111.3912 108.9301 107.0928 108.5607 108.4812 111.8735 111.6614 109.0546 108.7 110.5375 109.3521 109.0679 109.3637 109.796 124.7086 110.7251 124.543 111.0345 109.0202 110.6462 108.6715 108.9358 108.4729 109.0923 110.8408 110.8304 108.6218 108.4267 108.9676 110.8793 108.6138 103.434 112.257 111.9708 109.2801 108.8154 111.2439 110.8342 108.6926 108.414 108.7731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 175.1578 -55.8103 45.8348 84.854 -43.5726 -160.2637 -71.768 52.7904 178.4966 67.7205 -56.8782 177.7084 -157.4448 81.575 -36.5242 178.9089 57.9508 -60.4304 1.3047 179.6111 83.8042 -39.9914 -156.01 -5.1166 172.2073 178.1915 -4.4846 49.944 -69.7329 169.2769 -133.2104 107.1127 -13.8775 152.7333 -28.9569 -23.827 154.4828 66.1813 -111.1432 -168.6667 14.0089 -47.0764 135.5992 -57.627 -177.3212 63.4665 60.5822 -59.112 -178.3243 -177.0822 63.2236 -55.9887 179.1668 59.6073 -61.5204 -61.9972 178.4432 57.3155 60.5485 -59.011 179.8613 177.8397 -62.4425 58.7142 -60.4764 59.2414 -179.6019 62.8777 -177.4045 -56.2477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00243 0.00271 0.00294 0.00302 0.00312 0.00481 0.00635 0.00693 0.01135 0.01244 0.01604 0.02275 0.03262 0.04284 0.04321 0.04329 0.04377 0.04451 0.04462 0.04492 0.04512 0.04533 0.04593 0.04690 0.05836 0.05923 0.06021 0.06123 0.06288 0.06371 0.06662 0.07986 0.08968 0.09422 0.09497 0.09527 0.09796 0.10780 0.11008 0.11791 0.12249 0.12429 0.12437 0.12459 0.12563 0.12609 0.12886 0.13113 0.13272 0.13409 0.14037 0.14223 0.15180 0.16533 0.16623 0.16648 0.17137 0.17708 0.17741 0.18282 0.19554 0.19797 0.20683 0.22711 0.23094 0.23799 0.24045 0.24658 0.25575 0.26396 0.26590 0.27405 0.27814 0.28467 0.29856 0.30376 0.31561 0.31734 0.33044 0.33064 0.33168 0.33356 0.33510 0.33558 0.33623 0.33686 0.33777 0.33873 0.33944 0.34153 0.34259 0.34285 0.34480 0.34620 0.34752 0.34815 0.35264 0.35537 0.35836 0.36066 0.36825 0.39241 0.39681 0.46339 0.51431 0.52695 0.78135 0.82186 0.91655 1.42188 Angle between quadratic step and forces= 74.48 degrees. 1 2 0.00013654 0.00000001 0.00000000 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 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 4.01494 3.50668 3.68870 3.03734 3.03394 2.76736 2.76324 2.51248 2.76605 2.31300 2.29218 2.62543 2.79302 2.66179 2.87201 2.04452 2.06117 2.85468 2.06424 2.06438 2.85467 2.06471 2.06624 2.05742 2.06124 2.04908 2.06137 2.06746 2.06484 2.06713 2.06415 2.06469 2.86208 2.06078 2.05897 2.06790 2.06017 2.06401 1.77042 1.92036 1.87219 1.86702 2.05255 2.05948 1.66865 2.13259 2.13554 2.04909 2.01951 2.16899 2.09325 1.94378 1.90675 1.81958 2.01119 1.86507 1.90694 2.08144 2.08106 2.11976 1.87650 1.88031 1.90378 1.95614 1.94414 1.90119 1.86912 1.89474 1.89335 1.95256 1.94886 1.90336 1.89717 1.92924 1.90855 1.90359 1.90876 1.91630 2.17658 1.93252 2.17369 1.93792 1.90276 1.93114 1.89668 1.90129 1.89321 1.90402 1.93454 1.93435 1.89581 1.89240 1.90184 1.93521 1.89567 1.80526 1.95925 1.95426 1.90730 1.89919 1.94157 1.93442 1.89704 1.89218 1.89845 3.05708 -0.97407 0.79997 1.48098 -0.76048 -2.79713 -1.25259 0.92137 3.11535 1.18195 -0.99271 3.10160 -2.74793 1.42375 -0.63747 3.12255 1.01143 -1.05471 0.02277 3.13480 1.46266 -0.69798 -2.72289 -0.08930 3.00558 3.11003 -0.07827 0.87169 -1.21707 2.95444 -2.32496 1.86947 -0.24221 2.66570 -0.50539 -0.41586 2.69623 1.15508 -1.93981 -2.94379 0.24450 -0.82164 2.36665 -1.00578 -3.09484 1.10770 1.05736 -1.03170 -3.11235 -3.09067 1.10346 -0.97719 3.12705 1.04034 -1.07373 -1.08206 3.11442 1.00034 1.05677 -1.02994 3.13917 3.10389 -1.08983 1.02476 -1.05551 1.03396 -3.13464 1.09742 -3.09629 -0.98171 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00006 0.00004 0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00014 -0.00012 -0.00011 0.00005 0.00005 0.00004 0.00016 0.00016 0.00015 -0.00005 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00003 0.00000 -0.00007 -0.00009 -0.00007 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00007 -0.00007 0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00007 -0.00007 -0.00008 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 4.01490 3.50662 3.68875 3.03734 3.03396 2.76732 2.76321 2.51248 2.76606 2.31301 2.29218 2.62541 2.79305 2.66178 2.87202 2.04453 2.06118 2.85469 2.06424 2.06438 2.85467 2.06472 2.06625 2.05742 2.06124 2.04908 2.06137 2.06745 2.06484 2.06713 2.06415 2.06469 2.86208 2.06078 2.05897 2.06790 2.06017 2.06401 1.77045 1.92033 1.87221 1.86705 2.05254 2.05947 1.66866 2.13261 2.13551 2.04908 2.01951 2.16901 2.09324 1.94378 1.90679 1.81958 2.01116 1.86507 1.90691 2.08145 2.08105 2.11976 1.87651 1.88032 1.90379 1.95613 1.94413 1.90119 1.86914 1.89475 1.89337 1.95254 1.94884 1.90335 1.89717 1.92923 1.90855 1.90361 1.90876 1.91630 2.17656 1.93252 2.17369 1.93792 1.90275 1.93114 1.89668 1.90128 1.89322 1.90401 1.93454 1.93436 1.89581 1.89240 1.90184 1.93521 1.89566 1.80526 1.95925 1.95426 1.90731 1.89918 1.94157 1.93443 1.89705 1.89218 1.89845 3.05714 -0.97403 0.80004 1.48097 -0.76050 -2.79714 -1.25257 0.92135 3.11533 1.18181 -0.99283 3.10149 -2.74788 1.42381 -0.63742 3.12271 1.01159 -1.05455 0.02272 3.13475 1.46264 -0.69798 -2.72290 -0.08929 3.00564 3.11000 -0.07827 0.87161 -1.21716 2.95437 -2.32499 1.86943 -0.24223 2.66568 -0.50541 -0.41593 2.69616 1.15509 -1.93985 -2.94374 0.24452 -0.82163 2.36662 -1.00580 -3.09486 1.10767 1.05735 -1.03170 -3.11236 -3.09069 1.10344 -0.97722 3.12700 1.04030 -1.07379 -1.08209 3.11439 1.00031 1.05670 -1.03001 3.13909 3.10390 -1.08982 1.02478 -1.05551 1.03395 -3.13464 1.09743 -3.09628 -0.98169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.000510 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.565059e-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 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1246 1.8557 1.952 1.6073 1.6055 1.4644 1.4622 1.3295 1.4637 1.224 1.213 1.3893 1.478 1.4086 1.5198 1.0819 1.0907 1.5106 1.0923 1.0924 1.5106 1.0926 1.0934 1.0887 1.0908 1.0843 1.0908 1.0941 1.0927 1.0939 1.0923 1.0926 1.5145 1.0905 1.0896 1.0943 1.0902 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.4374 110.0283 107.2685 106.9724 117.6023 117.9994 95.6068 122.1884 122.3576 117.4045 115.7093 124.274 119.9346 111.3702 109.2485 104.254 115.2327 106.8606 109.2593 119.2576 119.2357 121.4534 107.5157 107.7337 109.0786 112.0785 111.3912 108.9301 107.0928 108.5607 108.4812 111.8735 111.6614 109.0546 108.7 110.5375 109.3521 109.0679 109.3637 109.796 124.7086 110.7251 124.543 111.0345 109.0202 110.6462 108.6715 108.9358 108.4729 109.0923 110.8408 110.8304 108.6218 108.4267 108.9676 110.8793 108.6138 103.434 112.257 111.9708 109.2801 108.8154 111.2439 110.8342 108.6926 108.414 108.7731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 175.1578 -55.8103 45.8348 84.854 -43.5726 -160.2637 -71.768 52.7904 178.4966 67.7205 -56.8782 177.7084 -157.4448 81.575 -36.5242 178.9089 57.9508 -60.4304 1.3047 179.6111 83.8042 -39.9914 -156.01 -5.1166 172.2073 178.1915 -4.4846 49.944 -69.7329 169.2769 -133.2104 107.1127 -13.8775 152.7333 -28.9569 -23.827 154.4828 66.1813 -111.1432 -168.6667 14.0089 -47.0764 135.5992 -57.627 -177.3212 63.4665 60.5822 -59.112 -178.3243 -177.0822 63.2236 -55.9887 179.1668 59.6073 -61.5204 -61.9972 178.4432 57.3155 60.5485 -59.011 179.8613 177.8397 -62.4425 58.7142 -60.4764 59.2414 -179.6019 62.8777 -177.4045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 581 A 562 A 562 886 581 87 87 2218.7712038779 39 39 39 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 -0.0540126304 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.341394 0.000000 2.124615 1.951978 0.000000 3.020727 3.049741 1.607292 0.000000 3.013808 3.054555 1.605493 2.380174 0.000000 5.192800 6.184272 4.454545 3.242006 4.106380 0.000000 3.231333 6.036886 4.482023 4.092630 5.130193 4.475398 0.000000 4.238980 5.910367 3.996181 3.581615 3.194767 2.252897 4.125624 0.000000 3.794767 5.872203 4.024247 3.150304 4.148154 2.253262 2.256227 2.322262 0.000000 1.855655 4.828175 3.085619 3.368325 3.247031 4.195932 2.371714 2.860669 2.538420 0.000000 2.794386 5.486992 3.718079 3.328026 4.089334 3.533517 1.223989 2.931913 1.389319 1.519802 0.000000 3.631487 3.573704 2.689914 1.464423 3.810684 3.830819 4.049883 4.663470 3.513868 4.134047 3.675757 0.000000 3.577932 3.617894 2.688616 3.809269 1.462242 5.318775 6.054091 3.951807 5.269220 3.852174 5.029026 5.199674 0.000000 4.901076 6.766723 5.082368 3.915652 5.413392 2.668239 2.644045 3.602697 1.478003 3.853275 2.428222 3.758700 6.642144 0.000000 4.236796 5.830153 3.930385 3.075392 3.546269 1.329546 3.565440 1.212972 1.408556 2.980088 2.473527 3.867923 4.624730 2.499251 0.000000 5.046363 4.734212 3.904761 2.399612 4.677699 3.539848 4.933822 5.044283 3.923146 5.235574 4.534445 1.510631 6.129811 3.772720 4.079510 0.000000 4.856357 4.968738 3.935463 4.686147 2.391363 5.341418 6.869685 3.857620 5.711284 4.660938 5.728654 6.146487 1.510624 7.087805 4.757047 6.824471 0.000000 6.115894 6.640235 5.042250 3.987018 4.311083 1.463729 5.848559 2.710961 3.620300 5.184161 4.811107 4.787406 5.352990 4.109160 2.387813 4.347294 5.018118 0.000000 5.898723 5.707728 4.388278 3.519047 3.557448 2.452868 6.386672 3.263076 4.343526 5.376113 5.303093 4.497587 4.571482 5.014303 3.142580 4.147541 4.265529 1.514547 0.000000 2.436742 4.872855 3.038703 3.371227 2.651273 3.854549 3.286146 2.113137 2.726521 1.081915 2.209582 4.439757 3.130301 4.187983 2.619501 5.401901 3.703853 4.588753 4.714485 0.000000 2.372729 5.601226 4.009730 4.435849 4.139647 5.108660 2.576045 3.585657 3.289578 1.090725 2.112128 5.116741 4.470584 4.494661 3.830634 6.251193 5.236996 6.093195 6.370804 1.771638 0.000000 3.338287 4.154299 3.091667 2.076596 4.254931 3.954448 3.114673 4.635861 3.036311 3.688132 2.989948 1.092348 5.581928 3.154081 3.775088 2.171573 6.566966 5.146456 5.130546 4.222512 4.558711 0.000000 3.815617 3.031344 2.798075 2.093737 4.156922 4.875223 4.744913 5.573572 4.523185 4.744844 4.484516 1.092420 5.429565 4.787193 4.881267 2.163143 6.526324 5.727593 5.238853 5.097521 5.668611 1.777880 0.000000 4.021193 3.202382 2.923421 4.211016 2.085430 6.134482 6.803153 4.975869 6.139843 4.686288 5.856344 5.503717 1.092600 7.452000 5.549977 6.461403 2.169234 6.123266 5.148159 4.098618 5.292659 5.995552 5.527600 0.000000 3.105975 3.948435 2.940310 4.188779 2.085026 5.682912 5.658113 4.041538 5.212536 3.345264 4.718853 5.493697 1.093409 6.639419 4.770322 6.580472 2.167234 5.912044 5.347945 2.718467 3.742823 5.677613 5.731225 1.780269 0.000000 5.285424 7.517019 5.833198 4.821664 6.200107 3.627595 2.449774 4.213727 2.098020 4.115951 2.621584 4.611723 7.331747 1.088742 3.267710 4.740023 7.795614 5.031684 6.022388 4.589180 4.515391 3.837037 5.572916 8.177182 7.190367 0.000000 4.822080 6.353917 4.877538 3.604169 5.490210 3.121357 2.797697 4.284958 2.122594 4.176712 2.791525 3.064308 6.814383 1.090764 3.136696 3.027394 7.423433 4.543640 5.216729 4.630219 4.894173 2.402963 4.023712 7.503200 6.863890 1.775119 0.000000 5.758671 7.360828 5.663223 4.364178 5.791513 2.281926 3.694764 3.688428 2.102947 4.636531 3.329241 4.283030 7.035893 1.084324 2.562143 3.943721 7.287462 3.572724 4.681672 4.767756 5.317475 3.891171 5.352713 7.867915 7.150853 1.773124 1.779507 0.000000 5.249448 5.412698 4.242838 2.636947 4.726946 2.626101 4.685163 4.413748 3.296051 5.046392 4.190942 2.157507 6.183579 3.026136 3.351238 1.090829 6.690814 3.513337 3.635680 5.126979 6.051973 2.529359 3.071249 6.673932 6.616949 4.058457 2.473330 2.989476 0.000000 5.696036 5.404819 4.766115 3.351474 5.694176 4.377697 5.264308 5.973096 4.555884 5.953664 5.100842 2.134525 7.135945 4.099596 4.930010 1.094051 7.892520 5.259259 5.170359 6.256556 6.903652 2.491535 2.507902 7.432384 7.531293 4.939368 3.166670 4.292431 1.775101 0.000000 5.566520 4.615496 4.054062 2.679532 4.679616 3.926151 5.887704 5.432768 4.718914 5.874870 5.366133 2.154048 6.085384 4.710753 4.599561 1.092665 6.701399 4.386290 3.865233 5.892844 6.933930 3.075574 2.486084 6.293318 6.693467 5.727040 4.061602 4.755074 1.776906 1.774380 0.000000 5.510228 5.623012 4.790104 5.700455 3.345586 6.382884 7.667522 4.752914 6.653142 5.365718 6.561249 7.149567 2.135309 8.065695 5.736698 7.888530 1.093876 6.026038 5.294850 4.425984 5.780162 7.540690 7.468587 2.508030 2.496057 8.715053 8.432499 8.289419 7.777200 8.948930 7.755691 0.000000 4.861446 5.557234 4.190208 4.695719 2.641247 4.745452 6.394107 3.034426 5.101546 4.248867 5.213413 6.143514 2.156200 6.486508 4.074662 6.749664 1.092302 4.439809 3.996337 3.195771 4.784271 6.445999 6.687049 3.075473 2.511887 7.135270 6.959992 6.629478 6.453243 7.814250 6.745163 1.775601 0.000000 5.498809 5.063641 4.192080 4.736596 2.656880 5.303067 7.440030 4.216890 6.064764 5.377994 6.275980 6.173525 2.156287 7.336979 4.985828 6.658393 1.092589 4.744471 3.754613 4.438773 6.079338 6.747137 6.532409 2.504236 3.074659 8.147724 7.612860 7.420038 6.537593 7.743273 6.373917 1.773661 1.778394 0.000000 6.382604 7.198496 5.507397 4.675046 4.548657 2.085840 6.093002 2.447824 3.884984 5.233813 4.999605 5.614495 5.360293 4.534693 2.542976 5.337305 4.791859 1.090519 2.175832 4.506440 6.021173 5.877235 6.562948 6.228275 5.837957 5.316500 5.161884 4.008348 4.496532 6.258146 5.424270 5.702259 4.042012 4.611840 0.000000 7.028463 7.435400 5.924482 4.707134 5.315949 2.017591 6.473670 3.693514 4.244230 6.105063 5.544649 5.269537 6.401867 4.384481 3.197694 4.531255 6.053516 1.089558 2.171582 5.592013 7.008617 5.635645 6.214199 7.125936 6.987013 5.290565 4.764205 3.629961 3.612877 5.307361 4.527797 7.051423 5.492846 5.695897 1.777924 0.000000 6.850852 6.432152 5.265614 4.531179 4.272412 3.388579 7.444333 4.050173 5.367908 6.328536 6.336523 5.516504 5.061739 6.020299 4.096452 5.085506 4.484395 2.135503 1.094287 5.576127 7.286580 6.200907 6.189595 5.561552 5.922536 7.009421 6.258373 5.593223 4.596101 6.075990 4.660836 5.407981 4.267101 3.778972 2.502398 2.513114 0.000000 5.103021 4.970349 3.596222 3.073788 2.545168 2.743715 6.016630 2.803032 4.152914 4.669639 4.873788 4.310754 3.484761 5.099739 2.961602 4.335544 3.230487 2.163084 1.090195 3.926183 5.645061 4.917728 4.980002 4.098677 4.273400 6.061375 5.319954 4.976580 3.972250 5.418647 4.119682 4.288554 3.034515 2.813290 2.529167 3.078021 1.775013 0.000000 5.930784 5.354400 4.253080 3.175683 3.782152 2.709530 6.434641 3.950738 4.517701 5.659540 5.462541 3.904255 4.963793 4.992227 3.559608 3.344103 4.922348 2.159518 1.092227 5.161464 6.716019 4.674628 4.564630 5.392262 5.769507 6.061711 4.967876 4.695221 2.979073 4.331534 2.891307 5.974569 4.807076 4.376790 3.079823 2.501196 1.773558 1.774231 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4383,-1.7974,-1.0899;-3.2547,-.6619,1.4745;-1.6464,-.3198,.4225;-.2461,-.24,1.2074;-1.5053,1.1091,-.2957;2.5435,1.1921,.3842;1.6144,-2.8198,-1.368;1.4201,1.2964,-1.5658;2.1862,-.7316,-.7333;.0407,-1.1686,-2.0176;1.3368,-1.6277,-1.3702;.2033,-1.3011,2.1111;-2.505,1.6147,-1.2355;3.3163,-1.3335,.005;1.9892,.6628,-.7022;1.2043,-.6925,3.0648;-2.0466,2.9848,-1.6767;2.4326,2.6411,.5593;1.1077,3.0082,1.1946;-.0526,-.0996,-2.1553;-.0207,-1.663,-2.9879;.6455,-2.0923,1.5014;-.6602,-1.7054,2.6444;-3.4717,1.6528,-.7278;-2.5712,.9207,-2.0778;3.823,-2.0413,-.6489;2.9579,-1.8599,.8905;4.0106,-.5536,.2974;2.039,-.2453,2.5233;1.5928,-1.4762,3.7219;.7309,.0743,3.6826;-2.7662,3.3888,-2.3948;-1.0672,2.9309,-2.1572;-1.9876,3.6675,-.8257;2.5728,3.1206,-.4101;3.2756,2.8832,1.2057;1.0765,4.0917,1.345;.271,2.7196,.5581;.9946,2.5217,2.1659; 0.3425442 0.2638753 0.2334147 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20554243208 -1962.20554243 1 1.957223143497e+03 -9.071134836337e+03 2.932988549394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 840000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 1.78D+02 4.67D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 3.60D+01 8.13D-01. 117 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 4.68D-01 7.30D-02. 117 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 2.62D-03 4.67D-03. 117 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 1.40D-05 2.82D-04. 93 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 2.29D-08 1.04D-05. 36 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 3.51D-11 4.83D-07. 3 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 4.99D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 717 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.169 -5.169 281.133 -7.995 9.412 269.913 308.430 0.016 307.813 -16.800 10.260 301.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26915S 2024-09-20T10:16:00.000 -88.87040 -88.81661 -77.19633 -19.18026 -19.16404 -19.16402 -19.12482 -19.12061 -14.38010 -10.34942 -10.30700 -10.23344 -10.23273 -10.22983 -10.21907 -10.20248 -10.16145 -10.16051 -10.15731 -7.95660 -7.90446 -6.67855 -5.92035 -5.91667 -5.91050 -5.86882 -5.86118 -5.86099 -4.84053 -4.84047 -4.83862 -1.13496 -1.08793 -1.07279 -1.04433 -1.04167 -0.95490 -0.81847 -0.78831 -0.77767 -0.76012 -0.74291 -0.72120 -0.69412 -0.66873 -0.65317 -0.62253 -0.62124 -0.57236 -0.55651 -0.53460 -0.52853 -0.51480 -0.50855 -0.50120 -0.48473 -0.48065 -0.47766 -0.46728 -0.45762 -0.44456 -0.44057 -0.42908 -0.42558 -0.41546 -0.41284 -0.40688 -0.39693 -0.39486 -0.38943 -0.38643 -0.38082 -0.37863 -0.36658 -0.36115 -0.35720 -0.34545 -0.34082 -0.32262 -0.31638 -0.31102 -0.30503 -0.29599 -0.28660 -0.27580 -0.25477 -0.25071 -0.04923 -0.01787 -0.00285 0.00692 0.01155 0.01478 0.01587 0.01893 0.02651 0.02821 0.03453 0.03562 0.03780 0.03946 0.05210 0.05258 0.05803 0.06161 0.06300 0.06428 0.06672 0.07414 0.08040 0.08379 0.08703 0.08882 0.09132 0.09459 0.09583 0.09879 0.10094 0.10473 0.10800 0.11473 0.11544 0.11691 0.12439 0.12855 0.12905 0.13180 0.13562 0.13909 0.14226 0.14580 0.14813 0.15151 0.15349 0.15809 0.16187 0.16487 0.16685 0.17161 0.17382 0.17725 0.17990 0.18568 0.18966 0.19196 0.19462 0.19804 0.20248 0.20425 0.20781 0.21095 0.21240 0.21456 0.21922 0.22026 0.22439 0.22679 0.22911 0.23155 0.23411 0.24310 0.24447 0.24602 0.25346 0.25878 0.26223 0.26250 0.26755 0.26973 0.27069 0.28242 0.28434 0.29001 0.29697 0.29911 0.30264 0.30689 0.31267 0.31480 0.32099 0.32702 0.32958 0.33534 0.33632 0.34257 0.34323 0.34667 0.35185 0.35317 0.35698 0.36001 0.36277 0.37188 0.37446 0.37528 0.38385 0.38750 0.39313 0.39775 0.40301 0.40730 0.41347 0.41908 0.42201 0.42485 0.43750 0.44409 0.44769 0.45582 0.45604 0.46682 0.48154 0.48725 0.49613 0.50673 0.51796 0.52372 0.53178 0.53796 0.54284 0.54932 0.55197 0.56080 0.57040 0.57623 0.58058 0.58289 0.59486 0.59859 0.60644 0.61257 0.62105 0.62686 0.63823 0.64094 0.64669 0.65186 0.66062 0.66717 0.67186 0.67701 0.68004 0.68793 0.68997 0.70132 0.70492 0.70832 0.71474 0.72045 0.72542 0.72643 0.73356 0.74228 0.74760 0.74901 0.75505 0.75918 0.76297 0.77369 0.78537 0.79591 0.80449 0.80980 0.81773 0.82812 0.83850 0.84476 0.84855 0.85994 0.86235 0.88377 0.88943 0.89549 0.89927 0.90888 0.92840 0.93780 0.93929 0.95821 0.96345 0.96629 0.97995 0.98741 1.01483 1.01785 1.03354 1.04335 1.05822 1.06537 1.06900 1.08098 1.09718 1.10962 1.11542 1.12404 1.14665 1.15606 1.16809 1.18315 1.19185 1.20309 1.21322 1.22588 1.23194 1.23964 1.24508 1.26065 1.26558 1.27459 1.28562 1.28889 1.29309 1.29746 1.31774 1.33259 1.34393 1.35251 1.36423 1.37503 1.38767 1.39625 1.42104 1.43673 1.47337 1.49032 1.49514 1.49976 1.51378 1.51798 1.52524 1.53466 1.54558 1.54681 1.55556 1.56593 1.57081 1.57373 1.57974 1.58697 1.59122 1.59448 1.60215 1.61522 1.62216 1.62889 1.63247 1.63555 1.64179 1.64410 1.65159 1.65756 1.66473 1.67109 1.68372 1.69248 1.70164 1.70854 1.71026 1.72538 1.73215 1.73832 1.74009 1.74705 1.76139 1.76832 1.77297 1.78273 1.78821 1.80630 1.81319 1.82177 1.82821 1.84816 1.85228 1.86169 1.86318 1.87203 1.88060 1.88703 1.89934 1.90679 1.92232 1.93793 1.95527 1.95861 1.98174 1.99881 2.00723 2.01878 2.03603 2.04363 2.06274 2.06935 2.08361 2.09883 2.10574 2.12886 2.13954 2.14919 2.16378 2.16755 2.19072 2.19684 2.21000 2.21822 2.25043 2.27857 2.30354 2.31088 2.32345 2.34627 2.35302 2.35582 2.37079 2.45350 2.46514 2.47445 2.48154 2.48884 2.49661 2.50227 2.51250 2.51566 2.52860 2.53644 2.53919 2.55524 2.58086 2.59084 2.59194 2.59920 2.61101 2.61489 2.62149 2.62657 2.63636 2.64014 2.64680 2.66753 2.67855 2.68643 2.69416 2.69584 2.70820 2.72435 2.73342 2.76991 2.77484 2.78581 2.80324 2.81230 2.82872 2.83995 2.85391 2.86024 2.86515 2.87332 2.88890 2.89373 2.90602 2.91866 2.92624 2.93020 2.93698 2.95214 2.96458 2.97040 2.99394 3.01022 3.02598 3.07274 3.09825 3.11133 3.11896 3.13766 3.15129 3.19433 3.23121 3.26303 3.27692 3.31566 3.32007 3.33556 3.34378 3.37253 3.43149 3.44270 3.44876 3.58595 3.61274 3.65640 3.77891 3.78490 3.81260 3.81373 3.82307 3.82495 3.82870 3.82905 3.83263 3.84588 3.84853 3.86050 3.88185 3.92655 4.00061 4.01861 4.02097 4.03473 4.13825 4.17022 4.24183 4.24861 4.26501 4.84372 4.92333 5.09000 5.10520 5.10696 5.14340 5.18597 5.21054 5.22179 5.23463 5.25330 5.42622 5.46459 5.54866 5.66687 5.81545 5.92034 7.20308 7.94448 7.99752 13.95689 14.00413 14.05480 17.35059 17.36004 17.37160 17.44957 17.46955 17.52546 23.82908 23.83262 23.86295 23.87737 23.88836 23.89250 23.96148 23.98662 24.00883 24.02609 35.54468 49.91954 49.92995 49.94772 50.01696 50.03433 163.34386 189.13805 189.19450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N 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 H H 0.307674 -0.274873 -0.294365 -0.007175 0.041250 -0.034604 -0.307794 -0.297577 0.099706 -0.444152 -0.151448 -0.117486 -0.205110 -0.306193 -0.111712 -0.628564 -0.511476 -0.146275 -0.450628 0.266875 0.268688 0.211075 0.201439 0.212737 0.209001 0.194497 0.202127 0.188494 0.168187 0.173974 0.170770 0.167425 0.168101 0.166917 0.185106 0.185890 0.165971 0.171835 0.161695 -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 S P O O O O O N C C C C C C C C C C 0.307674 -0.274873 -0.294365 -0.007175 0.041250 -0.034604 -0.307794 -0.297577 0.099706 0.091411 -0.151448 0.295028 0.216629 0.278924 -0.111712 -0.115633 -0.009033 0.224721 0.048873 0.00000 1.96013097e+00 1.93797680e+00 1.24671348e-01 2.84169190e+02 -5.16921682e+00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1962.2055424 4.189E-9 5.4E-6 0.3118504 0.3354004 -1961.870142 -1961.8691978 -1961.9474962 -8.2269407,4.924688,3.3022527,-0.0741384,-4.6390794,-10.978242 C01 [X(C10H20N1O5P1S2)] 2.4350856 -0.3437128 -1.2512514 -0.2656108 -0.147904 -0.1720453 -0.0828126 -0.4058215 -0.1024301 -0.1184149 -0.1043278 -0.5831947 -1.3961456 -0.2485676 -0.3502901 -0.2687084 -0.6413 -0.0944854 -0.4400808 -0.1338778 -0.7166652 3.1811257 0.2141291 0.2797245 0.3396651 2.571051 0.0439395 0.6005485 0.1563395 2.5614046 -1.0911278 -0.2801404 0.2769156 -0.3076379 -1.7765831 0.7870634 0.1239644 0.6720537 -1.3967339 -1.2172377 0.5991676 -0.027045 0.4759699 -2.1652005 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5664,.2312,1.906;-3.4372,-1.0364,-.5553;-1.5985,-.6465,-.0285;-.7313,.2995,-.9962;-.5464,-1.8591,-.0105;2.4813,.5822,-1.3279;.4989,2.7108,2.0734;2.3547,-.6469,.5559;1.7043,1.5823,.5358;.2577,.3561,2.2232;.8388,1.6251,1.6217;-1.2064,1.6142,-1.4325;-.7598,-3.0687,.7829;2.0515,2.8899,-.0593;2.1914,.3946,-.044;-.4724,1.9633,-2.7058;.4158,-3.9817,.5255;3.0097,-.5613,-2.0733;1.8863,-1.4456,-2.573;.7373,-.5628,1.9133;.3357,.455,3.3066;-.9987,2.3261,-.6304;-2.2858,1.568,-1.5946;-1.704,-3.5243,.4753;-.8271,-2.7847,1.8366;2.3665,3.5629,.7365;1.1882,3.3199,-.5688;2.866,2.7594,-.7631;.6071,1.9575,-2.5496;-.7743,2.9642,-3.0284;-.7196,1.2544,-3.4997;.2965,-4.8942,1.1169;1.3527,-3.4995,.8133;.4687,-4.2588,-.5301;3.7073,-1.102,-1.4328;3.5587,-.0977,-2.8924;2.3157,-2.2659,-3.1564;1.3168,-1.867,-1.7443;1.2064,-.8834,-3.2168; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Mecarbam CONF1060 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 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 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 581 A 562 A 562 886 581 87 87 2218.7712038779 39 39 39 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 -0.0540126304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.341394 0.000000 2.124615 1.951978 0.000000 3.020727 3.049741 1.607292 0.000000 3.013808 3.054555 1.605493 2.380174 0.000000 5.192800 6.184272 4.454545 3.242006 4.106380 0.000000 3.231333 6.036886 4.482023 4.092630 5.130193 4.475398 0.000000 4.238980 5.910367 3.996181 3.581615 3.194767 2.252897 4.125624 0.000000 3.794767 5.872203 4.024247 3.150304 4.148154 2.253262 2.256227 2.322262 0.000000 1.855655 4.828175 3.085619 3.368325 3.247031 4.195932 2.371714 2.860669 2.538420 0.000000 2.794386 5.486992 3.718079 3.328026 4.089334 3.533517 1.223989 2.931913 1.389319 1.519802 0.000000 3.631487 3.573704 2.689914 1.464423 3.810684 3.830819 4.049883 4.663470 3.513868 4.134047 3.675757 0.000000 3.577932 3.617894 2.688616 3.809269 1.462242 5.318775 6.054091 3.951807 5.269220 3.852174 5.029026 5.199674 0.000000 4.901076 6.766723 5.082368 3.915652 5.413392 2.668239 2.644045 3.602697 1.478003 3.853275 2.428222 3.758700 6.642144 0.000000 4.236796 5.830153 3.930385 3.075392 3.546269 1.329546 3.565440 1.212972 1.408556 2.980088 2.473527 3.867923 4.624730 2.499251 0.000000 5.046363 4.734212 3.904761 2.399612 4.677699 3.539848 4.933822 5.044283 3.923146 5.235574 4.534445 1.510631 6.129811 3.772720 4.079510 0.000000 4.856357 4.968738 3.935463 4.686147 2.391363 5.341418 6.869685 3.857620 5.711284 4.660938 5.728654 6.146487 1.510624 7.087805 4.757047 6.824471 0.000000 6.115894 6.640235 5.042250 3.987018 4.311083 1.463729 5.848559 2.710961 3.620300 5.184161 4.811107 4.787406 5.352990 4.109160 2.387813 4.347294 5.018118 0.000000 5.898723 5.707728 4.388278 3.519047 3.557448 2.452868 6.386672 3.263076 4.343526 5.376113 5.303093 4.497587 4.571482 5.014303 3.142580 4.147541 4.265529 1.514547 0.000000 2.436742 4.872855 3.038703 3.371227 2.651273 3.854549 3.286146 2.113137 2.726521 1.081915 2.209582 4.439757 3.130301 4.187983 2.619501 5.401901 3.703853 4.588753 4.714485 0.000000 2.372729 5.601226 4.009730 4.435849 4.139647 5.108660 2.576045 3.585657 3.289578 1.090725 2.112128 5.116741 4.470584 4.494661 3.830634 6.251193 5.236996 6.093195 6.370804 1.771638 0.000000 3.338287 4.154299 3.091667 2.076596 4.254931 3.954448 3.114673 4.635861 3.036311 3.688132 2.989948 1.092348 5.581928 3.154081 3.775088 2.171573 6.566966 5.146456 5.130546 4.222512 4.558711 0.000000 3.815617 3.031344 2.798075 2.093737 4.156922 4.875223 4.744913 5.573572 4.523185 4.744844 4.484516 1.092420 5.429565 4.787193 4.881267 2.163143 6.526324 5.727593 5.238853 5.097521 5.668611 1.777880 0.000000 4.021193 3.202382 2.923421 4.211016 2.085430 6.134482 6.803153 4.975869 6.139843 4.686288 5.856344 5.503717 1.092600 7.452000 5.549977 6.461403 2.169234 6.123266 5.148159 4.098618 5.292659 5.995552 5.527600 0.000000 3.105975 3.948435 2.940310 4.188779 2.085026 5.682912 5.658113 4.041538 5.212536 3.345264 4.718853 5.493697 1.093409 6.639419 4.770322 6.580472 2.167234 5.912044 5.347945 2.718467 3.742823 5.677613 5.731225 1.780269 0.000000 5.285424 7.517019 5.833198 4.821664 6.200107 3.627595 2.449774 4.213727 2.098020 4.115951 2.621584 4.611723 7.331747 1.088742 3.267710 4.740023 7.795614 5.031684 6.022388 4.589180 4.515391 3.837037 5.572916 8.177182 7.190367 0.000000 4.822080 6.353917 4.877538 3.604169 5.490210 3.121357 2.797697 4.284958 2.122594 4.176712 2.791525 3.064308 6.814383 1.090764 3.136696 3.027394 7.423433 4.543640 5.216729 4.630219 4.894173 2.402963 4.023712 7.503200 6.863890 1.775119 0.000000 5.758671 7.360828 5.663223 4.364178 5.791513 2.281926 3.694764 3.688428 2.102947 4.636531 3.329241 4.283030 7.035893 1.084324 2.562143 3.943721 7.287462 3.572724 4.681672 4.767756 5.317475 3.891171 5.352713 7.867915 7.150853 1.773124 1.779507 0.000000 5.249448 5.412698 4.242838 2.636947 4.726946 2.626101 4.685163 4.413748 3.296051 5.046392 4.190942 2.157507 6.183579 3.026136 3.351238 1.090829 6.690814 3.513337 3.635680 5.126979 6.051973 2.529359 3.071249 6.673932 6.616949 4.058457 2.473330 2.989476 0.000000 5.696036 5.404819 4.766115 3.351474 5.694176 4.377697 5.264308 5.973096 4.555884 5.953664 5.100842 2.134525 7.135945 4.099596 4.930010 1.094051 7.892520 5.259259 5.170359 6.256556 6.903652 2.491535 2.507902 7.432384 7.531293 4.939368 3.166670 4.292431 1.775101 0.000000 5.566520 4.615496 4.054062 2.679532 4.679616 3.926151 5.887704 5.432768 4.718914 5.874870 5.366133 2.154048 6.085384 4.710753 4.599561 1.092665 6.701399 4.386290 3.865233 5.892844 6.933930 3.075574 2.486084 6.293318 6.693467 5.727040 4.061602 4.755074 1.776906 1.774380 0.000000 5.510228 5.623012 4.790104 5.700455 3.345586 6.382884 7.667522 4.752914 6.653142 5.365718 6.561249 7.149567 2.135309 8.065695 5.736698 7.888530 1.093876 6.026038 5.294850 4.425984 5.780162 7.540690 7.468587 2.508030 2.496057 8.715053 8.432499 8.289419 7.777200 8.948930 7.755691 0.000000 4.861446 5.557234 4.190208 4.695719 2.641247 4.745452 6.394107 3.034426 5.101546 4.248867 5.213413 6.143514 2.156200 6.486508 4.074662 6.749664 1.092302 4.439809 3.996337 3.195771 4.784271 6.445999 6.687049 3.075473 2.511887 7.135270 6.959992 6.629478 6.453243 7.814250 6.745163 1.775601 0.000000 5.498809 5.063641 4.192080 4.736596 2.656880 5.303067 7.440030 4.216890 6.064764 5.377994 6.275980 6.173525 2.156287 7.336979 4.985828 6.658393 1.092589 4.744471 3.754613 4.438773 6.079338 6.747137 6.532409 2.504236 3.074659 8.147724 7.612860 7.420038 6.537593 7.743273 6.373917 1.773661 1.778394 0.000000 6.382604 7.198496 5.507397 4.675046 4.548657 2.085840 6.093002 2.447824 3.884984 5.233813 4.999605 5.614495 5.360293 4.534693 2.542976 5.337305 4.791859 1.090519 2.175832 4.506440 6.021173 5.877235 6.562948 6.228275 5.837957 5.316500 5.161884 4.008348 4.496532 6.258146 5.424270 5.702259 4.042012 4.611840 0.000000 7.028463 7.435400 5.924482 4.707134 5.315949 2.017591 6.473670 3.693514 4.244230 6.105063 5.544649 5.269537 6.401867 4.384481 3.197694 4.531255 6.053516 1.089558 2.171582 5.592013 7.008617 5.635645 6.214199 7.125936 6.987013 5.290565 4.764205 3.629961 3.612877 5.307361 4.527797 7.051423 5.492846 5.695897 1.777924 0.000000 6.850852 6.432152 5.265614 4.531179 4.272412 3.388579 7.444333 4.050173 5.367908 6.328536 6.336523 5.516504 5.061739 6.020299 4.096452 5.085506 4.484395 2.135503 1.094287 5.576127 7.286580 6.200907 6.189595 5.561552 5.922536 7.009421 6.258373 5.593223 4.596101 6.075990 4.660836 5.407981 4.267101 3.778972 2.502398 2.513114 0.000000 5.103021 4.970349 3.596222 3.073788 2.545168 2.743715 6.016630 2.803032 4.152914 4.669639 4.873788 4.310754 3.484761 5.099739 2.961602 4.335544 3.230487 2.163084 1.090195 3.926183 5.645061 4.917728 4.980002 4.098677 4.273400 6.061375 5.319954 4.976580 3.972250 5.418647 4.119682 4.288554 3.034515 2.813290 2.529167 3.078021 1.775013 0.000000 5.930784 5.354400 4.253080 3.175683 3.782152 2.709530 6.434641 3.950738 4.517701 5.659540 5.462541 3.904255 4.963793 4.992227 3.559608 3.344103 4.922348 2.159518 1.092227 5.161464 6.716019 4.674628 4.564630 5.392262 5.769507 6.061711 4.967876 4.695221 2.979073 4.331534 2.891307 5.974569 4.807076 4.376790 3.079823 2.501196 1.773558 1.774231 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4383,-1.7974,-1.0899;-3.2547,-.6619,1.4745;-1.6464,-.3198,.4225;-.2461,-.24,1.2074;-1.5053,1.1091,-.2957;2.5435,1.1921,.3842;1.6144,-2.8198,-1.368;1.4201,1.2964,-1.5658;2.1862,-.7316,-.7333;.0407,-1.1686,-2.0176;1.3368,-1.6277,-1.3702;.2033,-1.3011,2.1111;-2.505,1.6147,-1.2355;3.3163,-1.3335,.005;1.9892,.6628,-.7022;1.2043,-.6925,3.0648;-2.0466,2.9848,-1.6767;2.4326,2.6411,.5593;1.1077,3.0082,1.1946;-.0526,-.0996,-2.1553;-.0207,-1.663,-2.9879;.6455,-2.0923,1.5014;-.6602,-1.7054,2.6444;-3.4717,1.6528,-.7278;-2.5712,.9207,-2.0778;3.823,-2.0413,-.6489;2.9579,-1.8599,.8905;4.0106,-.5536,.2974;2.039,-.2453,2.5233;1.5928,-1.4762,3.7219;.7309,.0743,3.6826;-2.7662,3.3888,-2.3948;-1.0672,2.9309,-2.1572;-1.9876,3.6675,-.8257;2.5728,3.1206,-.4101;3.2756,2.8832,1.2057;1.0765,4.0917,1.345;.271,2.7196,.5581;.9946,2.5217,2.1659; 0.3425442 0.2638753 0.2334147 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20554243198 -1962.20554243 1 1.957223144655e+03 -9.071134838424e+03 2.932988550323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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. PT268.100S 2024-09-20T10:16:35.000 -88.87040 -88.81661 -77.19633 -19.18026 -19.16404 -19.16402 -19.12482 -19.12061 -14.38010 -10.34942 -10.30700 -10.23344 -10.23273 -10.22983 -10.21907 -10.20248 -10.16145 -10.16051 -10.15731 -7.95660 -7.90446 -6.67855 -5.92035 -5.91667 -5.91050 -5.86882 -5.86118 -5.86099 -4.84053 -4.84047 -4.83862 -1.13496 -1.08793 -1.07279 -1.04433 -1.04167 -0.95490 -0.81848 -0.78831 -0.77767 -0.76012 -0.74291 -0.72120 -0.69412 -0.66873 -0.65317 -0.62253 -0.62124 -0.57236 -0.55651 -0.53460 -0.52853 -0.51480 -0.50855 -0.50120 -0.48473 -0.48065 -0.47766 -0.46728 -0.45762 -0.44456 -0.44057 -0.42908 -0.42558 -0.41546 -0.41284 -0.40688 -0.39693 -0.39486 -0.38943 -0.38643 -0.38082 -0.37863 -0.36658 -0.36115 -0.35720 -0.34545 -0.34082 -0.32262 -0.31638 -0.31102 -0.30503 -0.29599 -0.28660 -0.27580 -0.25477 -0.25071 -0.04923 -0.01787 -0.00285 0.00692 0.01155 0.01478 0.01587 0.01893 0.02651 0.02821 0.03453 0.03562 0.03780 0.03946 0.05210 0.05258 0.05803 0.06161 0.06300 0.06428 0.06672 0.07414 0.08040 0.08379 0.08703 0.08882 0.09132 0.09459 0.09583 0.09879 0.10094 0.10473 0.10800 0.11473 0.11544 0.11691 0.12439 0.12855 0.12905 0.13180 0.13562 0.13909 0.14226 0.14580 0.14813 0.15151 0.15349 0.15809 0.16187 0.16487 0.16685 0.17161 0.17382 0.17725 0.17990 0.18568 0.18966 0.19196 0.19462 0.19804 0.20248 0.20425 0.20781 0.21095 0.21240 0.21456 0.21922 0.22026 0.22439 0.22679 0.22911 0.23155 0.23411 0.24310 0.24447 0.24602 0.25346 0.25878 0.26223 0.26250 0.26755 0.26973 0.27069 0.28242 0.28434 0.29001 0.29697 0.29911 0.30264 0.30689 0.31267 0.31480 0.32099 0.32702 0.32958 0.33534 0.33632 0.34257 0.34323 0.34667 0.35185 0.35317 0.35698 0.36001 0.36277 0.37188 0.37446 0.37528 0.38385 0.38750 0.39313 0.39775 0.40301 0.40730 0.41347 0.41908 0.42201 0.42485 0.43750 0.44409 0.44769 0.45582 0.45604 0.46682 0.48154 0.48725 0.49613 0.50673 0.51796 0.52372 0.53178 0.53796 0.54284 0.54932 0.55197 0.56080 0.57040 0.57623 0.58058 0.58289 0.59486 0.59859 0.60644 0.61257 0.62105 0.62686 0.63823 0.64094 0.64669 0.65186 0.66062 0.66717 0.67186 0.67701 0.68004 0.68793 0.68997 0.70132 0.70492 0.70832 0.71474 0.72045 0.72542 0.72643 0.73356 0.74228 0.74760 0.74901 0.75505 0.75918 0.76297 0.77369 0.78537 0.79591 0.80449 0.80980 0.81773 0.82812 0.83850 0.84476 0.84855 0.85994 0.86235 0.88377 0.88943 0.89549 0.89927 0.90888 0.92840 0.93780 0.93929 0.95821 0.96345 0.96629 0.97995 0.98741 1.01483 1.01785 1.03354 1.04335 1.05822 1.06537 1.06900 1.08098 1.09718 1.10962 1.11542 1.12404 1.14665 1.15606 1.16809 1.18315 1.19185 1.20309 1.21322 1.22588 1.23194 1.23964 1.24508 1.26065 1.26558 1.27459 1.28562 1.28889 1.29309 1.29746 1.31774 1.33259 1.34393 1.35251 1.36423 1.37503 1.38767 1.39625 1.42104 1.43673 1.47337 1.49032 1.49514 1.49976 1.51378 1.51798 1.52524 1.53466 1.54558 1.54681 1.55556 1.56593 1.57081 1.57373 1.57974 1.58697 1.59122 1.59448 1.60215 1.61522 1.62216 1.62889 1.63247 1.63555 1.64179 1.64410 1.65159 1.65756 1.66473 1.67109 1.68372 1.69248 1.70164 1.70854 1.71026 1.72538 1.73215 1.73832 1.74009 1.74705 1.76139 1.76832 1.77297 1.78273 1.78821 1.80630 1.81319 1.82177 1.82821 1.84816 1.85228 1.86169 1.86318 1.87203 1.88060 1.88703 1.89934 1.90679 1.92232 1.93793 1.95527 1.95861 1.98174 1.99881 2.00723 2.01878 2.03603 2.04363 2.06274 2.06935 2.08361 2.09883 2.10574 2.12886 2.13954 2.14919 2.16378 2.16755 2.19072 2.19684 2.21000 2.21822 2.25043 2.27857 2.30354 2.31088 2.32345 2.34627 2.35302 2.35582 2.37079 2.45350 2.46514 2.47445 2.48154 2.48884 2.49661 2.50227 2.51250 2.51566 2.52860 2.53644 2.53919 2.55524 2.58086 2.59084 2.59194 2.59920 2.61101 2.61489 2.62149 2.62657 2.63636 2.64014 2.64680 2.66753 2.67855 2.68643 2.69416 2.69584 2.70820 2.72435 2.73342 2.76991 2.77484 2.78581 2.80324 2.81230 2.82872 2.83995 2.85391 2.86024 2.86515 2.87332 2.88890 2.89373 2.90602 2.91866 2.92624 2.93020 2.93698 2.95214 2.96458 2.97040 2.99394 3.01022 3.02598 3.07274 3.09825 3.11133 3.11896 3.13766 3.15129 3.19433 3.23121 3.26303 3.27692 3.31566 3.32007 3.33556 3.34378 3.37253 3.43149 3.44270 3.44876 3.58595 3.61274 3.65640 3.77891 3.78490 3.81260 3.81373 3.82307 3.82495 3.82870 3.82905 3.83263 3.84588 3.84853 3.86050 3.88185 3.92655 4.00061 4.01861 4.02097 4.03473 4.13825 4.17022 4.24183 4.24861 4.26501 4.84372 4.92333 5.09000 5.10520 5.10696 5.14340 5.18597 5.21054 5.22179 5.23463 5.25330 5.42622 5.46459 5.54866 5.66687 5.81545 5.92034 7.20308 7.94448 7.99752 13.95689 14.00413 14.05480 17.35059 17.36004 17.37160 17.44956 17.46955 17.52546 23.82908 23.83262 23.86295 23.87737 23.88836 23.89250 23.96148 23.98662 24.00883 24.02609 35.54468 49.91954 49.92995 49.94772 50.01696 50.03433 163.34386 189.13805 189.19450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N 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 H H 0.307673 -0.274873 -0.294364 -0.007175 0.041249 -0.034604 -0.307795 -0.297577 0.099706 -0.444152 -0.151448 -0.117486 -0.205110 -0.306193 -0.111712 -0.628564 -0.511476 -0.146275 -0.450628 0.266875 0.268688 0.211075 0.201439 0.212737 0.209001 0.194497 0.202127 0.188494 0.168187 0.173974 0.170770 0.167425 0.168101 0.166917 0.185106 0.185890 0.165971 0.171835 0.161695 -0.00000 4.9822 4.9258 0.3169 7.0133 -137.5337 -141.9343 -132.0622 -2.5466 17.2186 -4.7520 -0.3570 -4.7575 5.1145 -2.5466 17.2186 -4.7520 106.2891 96.5696 -7.6854 5.8758 44.4569 -22.1762 9.9137 -5.0596 26.8310 3.4793 -3473.7760 -2518.3023 -1745.2932 -78.9316 106.6694 84.5952 -57.6349 67.1564 3.5692 -955.8695 -910.4689 -704.9903 -21.7326 86.1380 -21.9435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Mecarbam CONF1060 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2055424 RMSD=4.205e-09 Dipole=2.4350857,-0.343713,-1.2512519 Quadrupole=-8.2269385,4.9246877,3.3022508,-0.0741357,-4.6390771,-10.9782444 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.5664112061 0.2312316328 1.9060231839 0 -3.4371824614 -1.0364444675 -0.5553031258 0 -1.5985144246 -0.6465461933 -0.0285213965 0 -0.7312895174 0.2994826572 -0.9961662224 0 -0.5463821902 -1.8591051933 -0.0105020271 0 2.4812829857 0.5822293148 -1.3278820308 0 0.4988587526 2.7107826337 2.073358822 0 2.3546961655 -0.6469033448 0.5559318686 0 1.7042565082 1.5823164504 0.5357821353 0 0.2576642303 0.3561282602 2.2232085587 0 0.8387565706 1.6251256076 1.6217304128 0 -1.2064461043 1.6141648521 -1.4324817912 0 -0.7598113618 -3.0687031377 0.7828910064 0 2.051549448 2.8899139649 -0.0592538435 0 2.1914263158 0.3946267639 -0.0439503402 0 -0.4724444855 1.9632931357 -2.7058075786 0 0.4158174399 -3.9817277436 0.5254647663 0 3.0097228948 -0.5612702602 -2.0733107881 0 1.8863092103 -1.4456278837 -2.573016816 0 0.7373230313 -0.5627880156 1.9132730795 0 0.3357058058 0.4550289632 3.3066330415 0 -0.9987031403 2.3260512047 -0.6304311674 0 -2.2857809292 1.568004078 -1.5946162465 0 -1.7040445903 -3.5242967181 0.475268048 0 -0.8270975245 -2.7846730759 1.8366195174 0 2.3664828965 3.5629367229 0.7364947832 0 1.1882467416 3.3198714039 -0.5687735662 0 2.8659802805 2.7594398458 -0.7631267334 0 0.6071239437 1.9575033471 -2.5495840646 0 -0.7743012746 2.9641801965 -3.0283847576 0 -0.7196357025 1.2544233717 -3.4997323934 0 0.2964581741 -4.8941569363 1.1168965287 0 1.3526897703 -3.4995270169 0.8133461414 0 0.4687330065 -4.2588117023 -0.53007977 0 3.7073262345 -1.1019719158 -1.4328234143 0 3.5586707063 -0.0976721086 -2.8923769686 0 2.315682213 -2.2658546959 -3.1563953228 0 1.316843844 -1.8669776594 -1.7443436339 0 1.206356231 -0.8833738259 -3.2168289731 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5664,.2312,1.906;-3.4372,-1.0364,-.5553;-1.5985,-.6465,-.0285;-.7313,.2995,-.9962;-.5464,-1.8591,-.0105;2.4813,.5822,-1.3279;.4989,2.7108,2.0734;2.3547,-.6469,.5559;1.7043,1.5823,.5358;.2577,.3561,2.2232;.8388,1.6251,1.6217;-1.2064,1.6142,-1.4325;-.7598,-3.0687,.7829;2.0515,2.8899,-.0593;2.1914,.3946,-.044;-.4724,1.9633,-2.7058;.4158,-3.9817,.5255;3.0097,-.5613,-2.0733;1.8863,-1.4456,-2.573;.7373,-.5628,1.9133;.3357,.455,3.3066;-.9987,2.3261,-.6304;-2.2858,1.568,-1.5946;-1.704,-3.5243,.4753;-.8271,-2.7847,1.8366;2.3665,3.5629,.7365;1.1882,3.3199,-.5688;2.866,2.7594,-.7631;.6071,1.9575,-2.5496;-.7743,2.9642,-3.0284;-.7196,1.2544,-3.4997;.2965,-4.8942,1.1169;1.3527,-3.4995,.8133;.4687,-4.2588,-.5301;3.7073,-1.102,-1.4328;3.5587,-.0977,-2.8924;2.3157,-2.2659,-3.1564;1.3168,-1.867,-1.7443;1.2064,-.8834,-3.2168; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Mecarbam CONF1060 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 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 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 581 A 562 A 562 886 581 87 87 2218.7712038779 39 39 39 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 -0.0540126304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.341394 0.000000 2.124615 1.951978 0.000000 3.020727 3.049741 1.607292 0.000000 3.013808 3.054555 1.605493 2.380174 0.000000 5.192800 6.184272 4.454545 3.242006 4.106380 0.000000 3.231333 6.036886 4.482023 4.092630 5.130193 4.475398 0.000000 4.238980 5.910367 3.996181 3.581615 3.194767 2.252897 4.125624 0.000000 3.794767 5.872203 4.024247 3.150304 4.148154 2.253262 2.256227 2.322262 0.000000 1.855655 4.828175 3.085619 3.368325 3.247031 4.195932 2.371714 2.860669 2.538420 0.000000 2.794386 5.486992 3.718079 3.328026 4.089334 3.533517 1.223989 2.931913 1.389319 1.519802 0.000000 3.631487 3.573704 2.689914 1.464423 3.810684 3.830819 4.049883 4.663470 3.513868 4.134047 3.675757 0.000000 3.577932 3.617894 2.688616 3.809269 1.462242 5.318775 6.054091 3.951807 5.269220 3.852174 5.029026 5.199674 0.000000 4.901076 6.766723 5.082368 3.915652 5.413392 2.668239 2.644045 3.602697 1.478003 3.853275 2.428222 3.758700 6.642144 0.000000 4.236796 5.830153 3.930385 3.075392 3.546269 1.329546 3.565440 1.212972 1.408556 2.980088 2.473527 3.867923 4.624730 2.499251 0.000000 5.046363 4.734212 3.904761 2.399612 4.677699 3.539848 4.933822 5.044283 3.923146 5.235574 4.534445 1.510631 6.129811 3.772720 4.079510 0.000000 4.856357 4.968738 3.935463 4.686147 2.391363 5.341418 6.869685 3.857620 5.711284 4.660938 5.728654 6.146487 1.510624 7.087805 4.757047 6.824471 0.000000 6.115894 6.640235 5.042250 3.987018 4.311083 1.463729 5.848559 2.710961 3.620300 5.184161 4.811107 4.787406 5.352990 4.109160 2.387813 4.347294 5.018118 0.000000 5.898723 5.707728 4.388278 3.519047 3.557448 2.452868 6.386672 3.263076 4.343526 5.376113 5.303093 4.497587 4.571482 5.014303 3.142580 4.147541 4.265529 1.514547 0.000000 2.436742 4.872855 3.038703 3.371227 2.651273 3.854549 3.286146 2.113137 2.726521 1.081915 2.209582 4.439757 3.130301 4.187983 2.619501 5.401901 3.703853 4.588753 4.714485 0.000000 2.372729 5.601226 4.009730 4.435849 4.139647 5.108660 2.576045 3.585657 3.289578 1.090725 2.112128 5.116741 4.470584 4.494661 3.830634 6.251193 5.236996 6.093195 6.370804 1.771638 0.000000 3.338287 4.154299 3.091667 2.076596 4.254931 3.954448 3.114673 4.635861 3.036311 3.688132 2.989948 1.092348 5.581928 3.154081 3.775088 2.171573 6.566966 5.146456 5.130546 4.222512 4.558711 0.000000 3.815617 3.031344 2.798075 2.093737 4.156922 4.875223 4.744913 5.573572 4.523185 4.744844 4.484516 1.092420 5.429565 4.787193 4.881267 2.163143 6.526324 5.727593 5.238853 5.097521 5.668611 1.777880 0.000000 4.021193 3.202382 2.923421 4.211016 2.085430 6.134482 6.803153 4.975869 6.139843 4.686288 5.856344 5.503717 1.092600 7.452000 5.549977 6.461403 2.169234 6.123266 5.148159 4.098618 5.292659 5.995552 5.527600 0.000000 3.105975 3.948435 2.940310 4.188779 2.085026 5.682912 5.658113 4.041538 5.212536 3.345264 4.718853 5.493697 1.093409 6.639419 4.770322 6.580472 2.167234 5.912044 5.347945 2.718467 3.742823 5.677613 5.731225 1.780269 0.000000 5.285424 7.517019 5.833198 4.821664 6.200107 3.627595 2.449774 4.213727 2.098020 4.115951 2.621584 4.611723 7.331747 1.088742 3.267710 4.740023 7.795614 5.031684 6.022388 4.589180 4.515391 3.837037 5.572916 8.177182 7.190367 0.000000 4.822080 6.353917 4.877538 3.604169 5.490210 3.121357 2.797697 4.284958 2.122594 4.176712 2.791525 3.064308 6.814383 1.090764 3.136696 3.027394 7.423433 4.543640 5.216729 4.630219 4.894173 2.402963 4.023712 7.503200 6.863890 1.775119 0.000000 5.758671 7.360828 5.663223 4.364178 5.791513 2.281926 3.694764 3.688428 2.102947 4.636531 3.329241 4.283030 7.035893 1.084324 2.562143 3.943721 7.287462 3.572724 4.681672 4.767756 5.317475 3.891171 5.352713 7.867915 7.150853 1.773124 1.779507 0.000000 5.249448 5.412698 4.242838 2.636947 4.726946 2.626101 4.685163 4.413748 3.296051 5.046392 4.190942 2.157507 6.183579 3.026136 3.351238 1.090829 6.690814 3.513337 3.635680 5.126979 6.051973 2.529359 3.071249 6.673932 6.616949 4.058457 2.473330 2.989476 0.000000 5.696036 5.404819 4.766115 3.351474 5.694176 4.377697 5.264308 5.973096 4.555884 5.953664 5.100842 2.134525 7.135945 4.099596 4.930010 1.094051 7.892520 5.259259 5.170359 6.256556 6.903652 2.491535 2.507902 7.432384 7.531293 4.939368 3.166670 4.292431 1.775101 0.000000 5.566520 4.615496 4.054062 2.679532 4.679616 3.926151 5.887704 5.432768 4.718914 5.874870 5.366133 2.154048 6.085384 4.710753 4.599561 1.092665 6.701399 4.386290 3.865233 5.892844 6.933930 3.075574 2.486084 6.293318 6.693467 5.727040 4.061602 4.755074 1.776906 1.774380 0.000000 5.510228 5.623012 4.790104 5.700455 3.345586 6.382884 7.667522 4.752914 6.653142 5.365718 6.561249 7.149567 2.135309 8.065695 5.736698 7.888530 1.093876 6.026038 5.294850 4.425984 5.780162 7.540690 7.468587 2.508030 2.496057 8.715053 8.432499 8.289419 7.777200 8.948930 7.755691 0.000000 4.861446 5.557234 4.190208 4.695719 2.641247 4.745452 6.394107 3.034426 5.101546 4.248867 5.213413 6.143514 2.156200 6.486508 4.074662 6.749664 1.092302 4.439809 3.996337 3.195771 4.784271 6.445999 6.687049 3.075473 2.511887 7.135270 6.959992 6.629478 6.453243 7.814250 6.745163 1.775601 0.000000 5.498809 5.063641 4.192080 4.736596 2.656880 5.303067 7.440030 4.216890 6.064764 5.377994 6.275980 6.173525 2.156287 7.336979 4.985828 6.658393 1.092589 4.744471 3.754613 4.438773 6.079338 6.747137 6.532409 2.504236 3.074659 8.147724 7.612860 7.420038 6.537593 7.743273 6.373917 1.773661 1.778394 0.000000 6.382604 7.198496 5.507397 4.675046 4.548657 2.085840 6.093002 2.447824 3.884984 5.233813 4.999605 5.614495 5.360293 4.534693 2.542976 5.337305 4.791859 1.090519 2.175832 4.506440 6.021173 5.877235 6.562948 6.228275 5.837957 5.316500 5.161884 4.008348 4.496532 6.258146 5.424270 5.702259 4.042012 4.611840 0.000000 7.028463 7.435400 5.924482 4.707134 5.315949 2.017591 6.473670 3.693514 4.244230 6.105063 5.544649 5.269537 6.401867 4.384481 3.197694 4.531255 6.053516 1.089558 2.171582 5.592013 7.008617 5.635645 6.214199 7.125936 6.987013 5.290565 4.764205 3.629961 3.612877 5.307361 4.527797 7.051423 5.492846 5.695897 1.777924 0.000000 6.850852 6.432152 5.265614 4.531179 4.272412 3.388579 7.444333 4.050173 5.367908 6.328536 6.336523 5.516504 5.061739 6.020299 4.096452 5.085506 4.484395 2.135503 1.094287 5.576127 7.286580 6.200907 6.189595 5.561552 5.922536 7.009421 6.258373 5.593223 4.596101 6.075990 4.660836 5.407981 4.267101 3.778972 2.502398 2.513114 0.000000 5.103021 4.970349 3.596222 3.073788 2.545168 2.743715 6.016630 2.803032 4.152914 4.669639 4.873788 4.310754 3.484761 5.099739 2.961602 4.335544 3.230487 2.163084 1.090195 3.926183 5.645061 4.917728 4.980002 4.098677 4.273400 6.061375 5.319954 4.976580 3.972250 5.418647 4.119682 4.288554 3.034515 2.813290 2.529167 3.078021 1.775013 0.000000 5.930784 5.354400 4.253080 3.175683 3.782152 2.709530 6.434641 3.950738 4.517701 5.659540 5.462541 3.904255 4.963793 4.992227 3.559608 3.344103 4.922348 2.159518 1.092227 5.161464 6.716019 4.674628 4.564630 5.392262 5.769507 6.061711 4.967876 4.695221 2.979073 4.331534 2.891307 5.974569 4.807076 4.376790 3.079823 2.501196 1.773558 1.774231 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4383,-1.7974,-1.0899;-3.2547,-.6619,1.4745;-1.6464,-.3198,.4225;-.2461,-.24,1.2074;-1.5053,1.1091,-.2957;2.5435,1.1921,.3842;1.6144,-2.8198,-1.368;1.4201,1.2964,-1.5658;2.1862,-.7316,-.7333;.0407,-1.1686,-2.0176;1.3368,-1.6277,-1.3702;.2033,-1.3011,2.1111;-2.505,1.6147,-1.2355;3.3163,-1.3335,.005;1.9892,.6628,-.7022;1.2043,-.6925,3.0648;-2.0466,2.9848,-1.6767;2.4326,2.6411,.5593;1.1077,3.0082,1.1946;-.0526,-.0996,-2.1553;-.0207,-1.663,-2.9879;.6455,-2.0923,1.5014;-.6602,-1.7054,2.6444;-3.4717,1.6528,-.7278;-2.5712,.9207,-2.0778;3.823,-2.0413,-.6489;2.9579,-1.8599,.8905;4.0106,-.5536,.2974;2.039,-.2453,2.5233;1.5928,-1.4762,3.7219;.7309,.0743,3.6826;-2.7662,3.3888,-2.3948;-1.0672,2.9309,-2.1572;-1.9876,3.6675,-.8257;2.5728,3.1206,-.4101;3.2756,2.8832,1.2057;1.0765,4.0917,1.345;.271,2.7196,.5581;.9946,2.5217,2.1659; 0.3425442 0.2638753 0.2334147 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20554243198 -1962.20554243 1 1.957223144655e+03 -9.071134838424e+03 2.932988550323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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 4.6547 266.36 0.0088 0.000 83 88 -0.12047 85 88 -0.26826 87 88 0.62881 -1962.03448463 2 Singlet-A 4.9857 248.68 0.0399 0.000 83 88 -0.10127 86 88 0.68940 3 Singlet-A 5.0611 244.97 0.0018 0.000 83 88 0.44248 85 88 0.43120 86 88 0.10314 87 88 0.28594 4 Singlet-A 5.2435 236.45 0.0021 0.000 83 88 -0.12203 87 89 0.66844 5 Singlet-A 5.4488 227.55 0.0104 0.000 83 88 0.15062 84 88 0.13853 85 88 -0.14455 86 89 0.63194 87 89 0.12750 6 Singlet-A 5.4789 226.29 0.0102 0.000 83 88 0.39952 84 88 0.26179 85 88 -0.39596 86 89 -0.27094 87 89 0.11210 7 Singlet-A 5.6512 219.40 0.0930 0.000 81 88 0.19065 82 88 0.22696 83 88 -0.18952 84 88 0.54206 85 88 0.20927 8 Singlet-A 5.8446 212.13 0.0371 0.000 85 89 -0.42235 87 90 0.49919 9 Singlet-A 5.9557 208.18 0.1112 0.000 81 88 0.32211 82 88 0.48587 83 88 0.12066 84 88 -0.28733 87 90 -0.11783 10 Singlet-A 6.0207 205.93 0.0013 0.000 85 89 0.37824 86 90 0.30292 86 92 0.17337 86 94 0.15304 86 95 -0.18268 87 90 0.30727 87 92 0.13213 87 94 0.11679 87 95 -0.10799 PT11015.200S 2024-09-20T10:39:38.000 -88.87040 -88.81661 -77.19633 -19.18026 -19.16404 -19.16402 -19.12482 -19.12061 -14.38010 -10.34942 -10.30700 -10.23344 -10.23273 -10.22983 -10.21907 -10.20248 -10.16145 -10.16051 -10.15731 -7.95660 -7.90446 -6.67855 -5.92035 -5.91667 -5.91050 -5.86882 -5.86118 -5.86099 -4.84053 -4.84047 -4.83862 -1.13496 -1.08793 -1.07279 -1.04433 -1.04167 -0.95490 -0.81848 -0.78831 -0.77767 -0.76012 -0.74291 -0.72120 -0.69412 -0.66873 -0.65317 -0.62253 -0.62124 -0.57236 -0.55651 -0.53460 -0.52853 -0.51480 -0.50855 -0.50120 -0.48473 -0.48065 -0.47766 -0.46728 -0.45762 -0.44456 -0.44057 -0.42908 -0.42558 -0.41546 -0.41284 -0.40688 -0.39693 -0.39486 -0.38943 -0.38643 -0.38082 -0.37863 -0.36658 -0.36115 -0.35720 -0.34545 -0.34082 -0.32262 -0.31638 -0.31102 -0.30503 -0.29599 -0.28660 -0.27580 -0.25477 -0.25071 -0.04923 -0.01787 -0.00285 0.00692 0.01155 0.01478 0.01587 0.01893 0.02651 0.02821 0.03453 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0.57040 0.57623 0.58058 0.58289 0.59486 0.59859 0.60644 0.61257 0.62105 0.62686 0.63823 0.64094 0.64669 0.65186 0.66062 0.66717 0.67186 0.67701 0.68004 0.68793 0.68997 0.70132 0.70492 0.70832 0.71474 0.72045 0.72542 0.72643 0.73356 0.74228 0.74760 0.74901 0.75505 0.75918 0.76297 0.77369 0.78537 0.79591 0.80449 0.80980 0.81773 0.82812 0.83850 0.84476 0.84855 0.85994 0.86235 0.88377 0.88943 0.89549 0.89927 0.90888 0.92840 0.93780 0.93929 0.95821 0.96345 0.96629 0.97995 0.98741 1.01483 1.01785 1.03354 1.04335 1.05822 1.06537 1.06900 1.08098 1.09718 1.10962 1.11542 1.12404 1.14665 1.15606 1.16809 1.18315 1.19185 1.20309 1.21322 1.22588 1.23194 1.23964 1.24508 1.26065 1.26558 1.27459 1.28562 1.28889 1.29309 1.29746 1.31774 1.33259 1.34393 1.35251 1.36423 1.37503 1.38767 1.39625 1.42104 1.43673 1.47337 1.49032 1.49514 1.49976 1.51378 1.51798 1.52524 1.53466 1.54558 1.54681 1.55556 1.56593 1.57081 1.57373 1.57974 1.58697 1.59122 1.59448 1.60215 1.61522 1.62216 1.62889 1.63247 1.63555 1.64179 1.64410 1.65159 1.65756 1.66473 1.67109 1.68372 1.69248 1.70164 1.70854 1.71026 1.72538 1.73215 1.73832 1.74009 1.74705 1.76139 1.76832 1.77297 1.78273 1.78821 1.80630 1.81319 1.82177 1.82821 1.84816 1.85228 1.86169 1.86318 1.87203 1.88060 1.88703 1.89934 1.90679 1.92232 1.93793 1.95527 1.95861 1.98174 1.99881 2.00723 2.01878 2.03603 2.04363 2.06274 2.06935 2.08361 2.09883 2.10574 2.12886 2.13954 2.14919 2.16378 2.16755 2.19072 2.19684 2.21000 2.21822 2.25043 2.27857 2.30354 2.31088 2.32345 2.34627 2.35302 2.35582 2.37079 2.45350 2.46514 2.47445 2.48154 2.48884 2.49661 2.50227 2.51250 2.51566 2.52860 2.53644 2.53919 2.55524 2.58086 2.59084 2.59194 2.59920 2.61101 2.61489 2.62149 2.62657 2.63636 2.64014 2.64680 2.66753 2.67855 2.68643 2.69416 2.69584 2.70820 2.72435 2.73342 2.76991 2.77484 2.78581 2.80324 2.81230 2.82872 2.83995 2.85391 2.86024 2.86515 2.87332 2.88890 2.89373 2.90602 2.91866 2.92624 2.93020 2.93698 2.95214 2.96458 2.97040 2.99394 3.01022 3.02598 3.07274 3.09825 3.11133 3.11896 3.13766 3.15129 3.19433 3.23121 3.26303 3.27692 3.31566 3.32007 3.33556 3.34378 3.37253 3.43149 3.44270 3.44876 3.58595 3.61274 3.65640 3.77891 3.78490 3.81260 3.81373 3.82307 3.82495 3.82870 3.82905 3.83263 3.84588 3.84853 3.86050 3.88185 3.92655 4.00061 4.01861 4.02097 4.03473 4.13825 4.17022 4.24183 4.24861 4.26501 4.84372 4.92333 5.09000 5.10520 5.10696 5.14340 5.18597 5.21054 5.22179 5.23463 5.25330 5.42622 5.46459 5.54866 5.66687 5.81545 5.92034 7.20308 7.94448 7.99752 13.95689 14.00413 14.05480 17.35059 17.36004 17.37160 17.44956 17.46955 17.52546 23.82908 23.83262 23.86295 23.87737 23.88836 23.89250 23.96148 23.98662 24.00883 24.02609 35.54468 49.91954 49.92995 49.94772 50.01696 50.03433 163.34386 189.13805 189.19450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N 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 H H 0.307673 -0.274873 -0.294364 -0.007175 0.041249 -0.034604 -0.307795 -0.297577 0.099706 -0.444152 -0.151448 -0.117486 -0.205110 -0.306193 -0.111712 -0.628564 -0.511476 -0.146275 -0.450628 0.266875 0.268688 0.211075 0.201439 0.212737 0.209001 0.194497 0.202127 0.188494 0.168187 0.173974 0.170770 0.167425 0.168101 0.166917 0.185106 0.185890 0.165971 0.171835 0.161695 -0.00000 4.9822 4.9258 0.3169 7.0133 -137.5337 -141.9343 -132.0622 -2.5466 17.2186 -4.7520 -0.3570 -4.7575 5.1145 -2.5466 17.2186 -4.7520 106.2891 96.5696 -7.6854 5.8758 44.4569 -22.1762 9.9137 -5.0596 26.8310 3.4793 -3473.7760 -2518.3023 -1745.2932 -78.9316 106.6694 84.5952 -57.6349 67.1564 3.5692 -955.8695 -910.4689 -704.9903 -21.7326 86.1380 -21.9435 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Mecarbam CONF1060 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2055424 RMSD=4.193e-09 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.5664112061 0.2312316328 1.9060231839 0 -3.4371824614 -1.0364444675 -0.5553031258 0 -1.5985144246 -0.6465461933 -0.0285213965 0 -0.7312895174 0.2994826572 -0.9961662224 0 -0.5463821902 -1.8591051933 -0.0105020271 0 2.4812829857 0.5822293148 -1.3278820308 0 0.4988587526 2.7107826337 2.073358822 0 2.3546961655 -0.6469033448 0.5559318686 0 1.7042565082 1.5823164504 0.5357821353 0 0.2576642303 0.3561282602 2.2232085587 0 0.8387565706 1.6251256076 1.6217304128 0 -1.2064461043 1.6141648521 -1.4324817912 0 -0.7598113618 -3.0687031377 0.7828910064 0 2.051549448 2.8899139649 -0.0592538435 0 2.1914263158 0.3946267639 -0.0439503402 0 -0.4724444855 1.9632931357 -2.7058075786 0 0.4158174399 -3.9817277436 0.5254647663 0 3.0097228948 -0.5612702602 -2.0733107881 0 1.8863092103 -1.4456278837 -2.573016816 0 0.7373230313 -0.5627880156 1.9132730795 0 0.3357058058 0.4550289632 3.3066330415 0 -0.9987031403 2.3260512047 -0.6304311674 0 -2.2857809292 1.568004078 -1.5946162465 0 -1.7040445903 -3.5242967181 0.475268048 0 -0.8270975245 -2.7846730759 1.8366195174 0 2.3664828965 3.5629367229 0.7364947832 0 1.1882467416 3.3198714039 -0.5687735662 0 2.8659802805 2.7594398458 -0.7631267334 0 0.6071239437 1.9575033471 -2.5495840646 0 -0.7743012746 2.9641801965 -3.0283847576 0 -0.7196357025 1.2544233717 -3.4997323934 0 0.2964581741 -4.8941569363 1.1168965287 0 1.3526897703 -3.4995270169 0.8133461414 0 0.4687330065 -4.2588117023 -0.53007977 0 3.7073262345 -1.1019719158 -1.4328234143 0 3.5586707063 -0.0976721086 -2.8923769686 0 2.315682213 -2.2658546959 -3.1563953228 0 1.316843844 -1.8669776594 -1.7443436339 0 1.206356231 -0.8833738259 -3.2168289731 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5664,.2312,1.906;-3.4372,-1.0364,-.5553;-1.5985,-.6465,-.0285;-.7313,.2995,-.9962;-.5464,-1.8591,-.0105;2.4813,.5822,-1.3279;.4989,2.7108,2.0734;2.3547,-.6469,.5559;1.7043,1.5823,.5358;.2577,.3561,2.2232;.8388,1.6251,1.6217;-1.2064,1.6142,-1.4325;-.7598,-3.0687,.7829;2.0515,2.8899,-.0593;2.1914,.3946,-.044;-.4724,1.9633,-2.7058;.4158,-3.9817,.5255;3.0097,-.5613,-2.0733;1.8863,-1.4456,-2.573;.7373,-.5628,1.9133;.3357,.455,3.3066;-.9987,2.3261,-.6304;-2.2858,1.568,-1.5946;-1.704,-3.5243,.4753;-.8271,-2.7847,1.8366;2.3665,3.5629,.7365;1.1882,3.3199,-.5688;2.866,2.7594,-.7631;.6071,1.9575,-2.5496;-.7743,2.9642,-3.0284;-.7196,1.2544,-3.4997;.2965,-4.8942,1.1169;1.3527,-3.4995,.8133;.4687,-4.2588,-.5301;3.7073,-1.102,-1.4328;3.5587,-.0977,-2.8924;2.3157,-2.2659,-3.1564;1.3168,-1.867,-1.7443;1.2064,-.8834,-3.2168; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Mecarbam CONF1060 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 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 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1059 A 945 A 945 1364 1059 87 87 2218.7712038779 39 39 39 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 -0.0540126304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.341394 0.000000 2.124615 1.951978 0.000000 3.020727 3.049741 1.607292 0.000000 3.013808 3.054555 1.605493 2.380174 0.000000 5.192800 6.184272 4.454545 3.242006 4.106380 0.000000 3.231333 6.036886 4.482023 4.092630 5.130193 4.475398 0.000000 4.238980 5.910367 3.996181 3.581615 3.194767 2.252897 4.125624 0.000000 3.794767 5.872203 4.024247 3.150304 4.148154 2.253262 2.256227 2.322262 0.000000 1.855655 4.828175 3.085619 3.368325 3.247031 4.195932 2.371714 2.860669 2.538420 0.000000 2.794386 5.486992 3.718079 3.328026 4.089334 3.533517 1.223989 2.931913 1.389319 1.519802 0.000000 3.631487 3.573704 2.689914 1.464423 3.810684 3.830819 4.049883 4.663470 3.513868 4.134047 3.675757 0.000000 3.577932 3.617894 2.688616 3.809269 1.462242 5.318775 6.054091 3.951807 5.269220 3.852174 5.029026 5.199674 0.000000 4.901076 6.766723 5.082368 3.915652 5.413392 2.668239 2.644045 3.602697 1.478003 3.853275 2.428222 3.758700 6.642144 0.000000 4.236796 5.830153 3.930385 3.075392 3.546269 1.329546 3.565440 1.212972 1.408556 2.980088 2.473527 3.867923 4.624730 2.499251 0.000000 5.046363 4.734212 3.904761 2.399612 4.677699 3.539848 4.933822 5.044283 3.923146 5.235574 4.534445 1.510631 6.129811 3.772720 4.079510 0.000000 4.856357 4.968738 3.935463 4.686147 2.391363 5.341418 6.869685 3.857620 5.711284 4.660938 5.728654 6.146487 1.510624 7.087805 4.757047 6.824471 0.000000 6.115894 6.640235 5.042250 3.987018 4.311083 1.463729 5.848559 2.710961 3.620300 5.184161 4.811107 4.787406 5.352990 4.109160 2.387813 4.347294 5.018118 0.000000 5.898723 5.707728 4.388278 3.519047 3.557448 2.452868 6.386672 3.263076 4.343526 5.376113 5.303093 4.497587 4.571482 5.014303 3.142580 4.147541 4.265529 1.514547 0.000000 2.436742 4.872855 3.038703 3.371227 2.651273 3.854549 3.286146 2.113137 2.726521 1.081915 2.209582 4.439757 3.130301 4.187983 2.619501 5.401901 3.703853 4.588753 4.714485 0.000000 2.372729 5.601226 4.009730 4.435849 4.139647 5.108660 2.576045 3.585657 3.289578 1.090725 2.112128 5.116741 4.470584 4.494661 3.830634 6.251193 5.236996 6.093195 6.370804 1.771638 0.000000 3.338287 4.154299 3.091667 2.076596 4.254931 3.954448 3.114673 4.635861 3.036311 3.688132 2.989948 1.092348 5.581928 3.154081 3.775088 2.171573 6.566966 5.146456 5.130546 4.222512 4.558711 0.000000 3.815617 3.031344 2.798075 2.093737 4.156922 4.875223 4.744913 5.573572 4.523185 4.744844 4.484516 1.092420 5.429565 4.787193 4.881267 2.163143 6.526324 5.727593 5.238853 5.097521 5.668611 1.777880 0.000000 4.021193 3.202382 2.923421 4.211016 2.085430 6.134482 6.803153 4.975869 6.139843 4.686288 5.856344 5.503717 1.092600 7.452000 5.549977 6.461403 2.169234 6.123266 5.148159 4.098618 5.292659 5.995552 5.527600 0.000000 3.105975 3.948435 2.940310 4.188779 2.085026 5.682912 5.658113 4.041538 5.212536 3.345264 4.718853 5.493697 1.093409 6.639419 4.770322 6.580472 2.167234 5.912044 5.347945 2.718467 3.742823 5.677613 5.731225 1.780269 0.000000 5.285424 7.517019 5.833198 4.821664 6.200107 3.627595 2.449774 4.213727 2.098020 4.115951 2.621584 4.611723 7.331747 1.088742 3.267710 4.740023 7.795614 5.031684 6.022388 4.589180 4.515391 3.837037 5.572916 8.177182 7.190367 0.000000 4.822080 6.353917 4.877538 3.604169 5.490210 3.121357 2.797697 4.284958 2.122594 4.176712 2.791525 3.064308 6.814383 1.090764 3.136696 3.027394 7.423433 4.543640 5.216729 4.630219 4.894173 2.402963 4.023712 7.503200 6.863890 1.775119 0.000000 5.758671 7.360828 5.663223 4.364178 5.791513 2.281926 3.694764 3.688428 2.102947 4.636531 3.329241 4.283030 7.035893 1.084324 2.562143 3.943721 7.287462 3.572724 4.681672 4.767756 5.317475 3.891171 5.352713 7.867915 7.150853 1.773124 1.779507 0.000000 5.249448 5.412698 4.242838 2.636947 4.726946 2.626101 4.685163 4.413748 3.296051 5.046392 4.190942 2.157507 6.183579 3.026136 3.351238 1.090829 6.690814 3.513337 3.635680 5.126979 6.051973 2.529359 3.071249 6.673932 6.616949 4.058457 2.473330 2.989476 0.000000 5.696036 5.404819 4.766115 3.351474 5.694176 4.377697 5.264308 5.973096 4.555884 5.953664 5.100842 2.134525 7.135945 4.099596 4.930010 1.094051 7.892520 5.259259 5.170359 6.256556 6.903652 2.491535 2.507902 7.432384 7.531293 4.939368 3.166670 4.292431 1.775101 0.000000 5.566520 4.615496 4.054062 2.679532 4.679616 3.926151 5.887704 5.432768 4.718914 5.874870 5.366133 2.154048 6.085384 4.710753 4.599561 1.092665 6.701399 4.386290 3.865233 5.892844 6.933930 3.075574 2.486084 6.293318 6.693467 5.727040 4.061602 4.755074 1.776906 1.774380 0.000000 5.510228 5.623012 4.790104 5.700455 3.345586 6.382884 7.667522 4.752914 6.653142 5.365718 6.561249 7.149567 2.135309 8.065695 5.736698 7.888530 1.093876 6.026038 5.294850 4.425984 5.780162 7.540690 7.468587 2.508030 2.496057 8.715053 8.432499 8.289419 7.777200 8.948930 7.755691 0.000000 4.861446 5.557234 4.190208 4.695719 2.641247 4.745452 6.394107 3.034426 5.101546 4.248867 5.213413 6.143514 2.156200 6.486508 4.074662 6.749664 1.092302 4.439809 3.996337 3.195771 4.784271 6.445999 6.687049 3.075473 2.511887 7.135270 6.959992 6.629478 6.453243 7.814250 6.745163 1.775601 0.000000 5.498809 5.063641 4.192080 4.736596 2.656880 5.303067 7.440030 4.216890 6.064764 5.377994 6.275980 6.173525 2.156287 7.336979 4.985828 6.658393 1.092589 4.744471 3.754613 4.438773 6.079338 6.747137 6.532409 2.504236 3.074659 8.147724 7.612860 7.420038 6.537593 7.743273 6.373917 1.773661 1.778394 0.000000 6.382604 7.198496 5.507397 4.675046 4.548657 2.085840 6.093002 2.447824 3.884984 5.233813 4.999605 5.614495 5.360293 4.534693 2.542976 5.337305 4.791859 1.090519 2.175832 4.506440 6.021173 5.877235 6.562948 6.228275 5.837957 5.316500 5.161884 4.008348 4.496532 6.258146 5.424270 5.702259 4.042012 4.611840 0.000000 7.028463 7.435400 5.924482 4.707134 5.315949 2.017591 6.473670 3.693514 4.244230 6.105063 5.544649 5.269537 6.401867 4.384481 3.197694 4.531255 6.053516 1.089558 2.171582 5.592013 7.008617 5.635645 6.214199 7.125936 6.987013 5.290565 4.764205 3.629961 3.612877 5.307361 4.527797 7.051423 5.492846 5.695897 1.777924 0.000000 6.850852 6.432152 5.265614 4.531179 4.272412 3.388579 7.444333 4.050173 5.367908 6.328536 6.336523 5.516504 5.061739 6.020299 4.096452 5.085506 4.484395 2.135503 1.094287 5.576127 7.286580 6.200907 6.189595 5.561552 5.922536 7.009421 6.258373 5.593223 4.596101 6.075990 4.660836 5.407981 4.267101 3.778972 2.502398 2.513114 0.000000 5.103021 4.970349 3.596222 3.073788 2.545168 2.743715 6.016630 2.803032 4.152914 4.669639 4.873788 4.310754 3.484761 5.099739 2.961602 4.335544 3.230487 2.163084 1.090195 3.926183 5.645061 4.917728 4.980002 4.098677 4.273400 6.061375 5.319954 4.976580 3.972250 5.418647 4.119682 4.288554 3.034515 2.813290 2.529167 3.078021 1.775013 0.000000 5.930784 5.354400 4.253080 3.175683 3.782152 2.709530 6.434641 3.950738 4.517701 5.659540 5.462541 3.904255 4.963793 4.992227 3.559608 3.344103 4.922348 2.159518 1.092227 5.161464 6.716019 4.674628 4.564630 5.392262 5.769507 6.061711 4.967876 4.695221 2.979073 4.331534 2.891307 5.974569 4.807076 4.376790 3.079823 2.501196 1.773558 1.774231 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4383,-1.7974,-1.0899;-3.2547,-.6619,1.4745;-1.6464,-.3198,.4225;-.2461,-.24,1.2074;-1.5053,1.1091,-.2957;2.5435,1.1921,.3842;1.6144,-2.8198,-1.368;1.4201,1.2964,-1.5658;2.1862,-.7316,-.7333;.0407,-1.1686,-2.0176;1.3368,-1.6277,-1.3702;.2033,-1.3011,2.1111;-2.505,1.6147,-1.2355;3.3163,-1.3335,.005;1.9892,.6628,-.7022;1.2043,-.6925,3.0648;-2.0466,2.9848,-1.6767;2.4326,2.6411,.5593;1.1077,3.0082,1.1946;-.0526,-.0996,-2.1553;-.0207,-1.663,-2.9879;.6455,-2.0923,1.5014;-.6602,-1.7054,2.6444;-3.4717,1.6528,-.7278;-2.5712,.9207,-2.0778;3.823,-2.0413,-.6489;2.9579,-1.8599,.8905;4.0106,-.5536,.2974;2.039,-.2453,2.5233;1.5928,-1.4762,3.7219;.7309,.0743,3.6826;-2.7662,3.3888,-2.3948;-1.0672,2.9309,-2.1572;-1.9876,3.6675,-.8257;2.5728,3.1206,-.4101;3.2756,2.8832,1.2057;1.0765,4.0917,1.345;.271,2.7196,.5581;.9946,2.5217,2.1659; 0.3425442 0.2638753 0.2334147 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= 945 RedAO= T EigKep= 5.79D-06 NBF= 945 NBsUse= 945 1.00D-06 EigRej= -1.00D+00 NBFU= 945 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= 1043 1043 1043 1043 1043 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.21078393268 -1962.29888462602 -0.088100693343 -1962.29518609737 0.003698528649 -1962.30134310588 -0.006157008502 -1962.30143683170 -0.000093725825 -1962.30144678807 -0.000009956372 -1962.30144842914 -0.000001641063 -1962.30144852240 -0.000000093264 -1962.30144853874 -0.000000016337 -1962.30144853952 -0.000000000782 -1962.30144853957 -0.000000000054 -1962.30144854 11 1.956883944545e+03 -9.071505033476e+03 2.933602039377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547485903 LenY= 7546363363 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. PT10295.100S 2024-09-20T11:01:10.000 -88.86750 -88.81330 -77.18265 -19.17958 -19.16182 -19.16180 -19.12269 -19.11891 -14.37833 -10.34549 -10.30362 -10.23057 -10.22991 -10.22811 -10.21564 -10.20068 -10.15974 -10.15892 -10.15627 -7.95271 -7.90060 -6.66114 -5.91608 -5.91270 -5.90753 -5.86398 -5.85791 -5.85780 -4.82351 -4.82341 -4.82149 -1.13094 -1.08021 -1.06851 -1.03854 -1.03746 -0.95203 -0.81294 -0.78422 -0.77587 -0.75818 -0.73734 -0.71733 -0.69150 -0.66481 -0.64963 -0.62046 -0.61920 -0.56902 -0.55508 -0.53236 -0.52420 -0.51298 -0.50678 -0.49821 -0.48272 -0.47919 -0.47460 -0.46588 -0.45619 -0.44237 -0.43895 -0.42717 -0.42403 -0.41319 -0.41146 -0.40604 -0.39595 -0.39354 -0.38832 -0.38533 -0.38017 -0.37815 -0.36471 -0.35906 -0.35547 -0.34454 -0.33923 -0.32164 -0.31547 -0.30973 -0.30319 -0.29461 -0.28603 -0.27410 -0.25344 -0.24966 -0.04788 -0.01452 -0.00332 0.00611 0.01051 0.01406 0.01487 0.01807 0.02510 0.02784 0.03343 0.03490 0.03627 0.03762 0.05044 0.05126 0.05655 0.05954 0.06167 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0.50182 0.50698 0.51151 0.51345 0.51498 0.52373 0.52798 0.53047 0.53424 0.53514 0.54068 0.54820 0.55039 0.55479 0.56042 0.56532 0.56836 0.57606 0.57927 0.58434 0.59252 0.59631 0.60054 0.60281 0.60776 0.60962 0.61259 0.61966 0.62160 0.62574 0.63219 0.63599 0.63974 0.64132 0.64747 0.65302 0.65766 0.65881 0.66659 0.66768 0.67560 0.68085 0.68591 0.68787 0.69321 0.69630 0.69690 0.69974 0.70208 0.70866 0.71894 0.72614 0.72674 0.73208 0.73686 0.74214 0.74479 0.75768 0.76152 0.76385 0.77502 0.78147 0.78314 0.79068 0.79580 0.80606 0.80693 0.81067 0.81902 0.82741 0.83564 0.84238 0.84849 0.85658 0.86001 0.86519 0.86819 0.87140 0.87837 0.88360 0.89265 0.89805 0.90554 0.91197 0.91588 0.92059 0.92565 0.93583 0.94251 0.94505 0.95059 0.96073 0.96132 0.96670 0.97468 0.98006 0.98887 0.99608 1.00179 1.00672 1.01002 1.01477 1.02296 1.02791 1.03050 1.03260 1.03808 1.04469 1.04553 1.05209 1.06078 1.06575 1.07052 1.07364 1.08176 1.08804 1.09258 1.10305 1.10624 1.10999 1.11270 1.11873 1.11986 1.13221 1.13410 1.13624 1.13880 1.14280 1.14869 1.15067 1.15907 1.16144 1.16633 1.17230 1.17670 1.18046 1.18610 1.19109 1.19133 1.19846 1.20078 1.20638 1.20892 1.21419 1.21721 1.21923 1.23024 1.23539 1.23804 1.24235 1.24544 1.25903 1.26080 1.26440 1.27023 1.27367 1.27785 1.28182 1.28779 1.29424 1.29800 1.30484 1.30922 1.31173 1.31949 1.32318 1.33105 1.33313 1.33876 1.34481 1.34815 1.35276 1.35538 1.36464 1.36654 1.36922 1.37116 1.38032 1.38222 1.39130 1.39402 1.40028 1.40911 1.41333 1.41530 1.42329 1.42967 1.43112 1.44002 1.44799 1.44969 1.46090 1.46339 1.47377 1.48047 1.48317 1.49737 1.50264 1.50680 1.52381 1.52604 1.52950 1.53082 1.54384 1.54947 1.55865 1.56460 1.56678 1.57543 1.58013 1.58939 1.59493 1.60419 1.61152 1.61597 1.62327 1.63235 1.64441 1.65424 1.65954 1.66978 1.67303 1.68276 1.68600 1.69904 1.70351 1.71032 1.71710 1.72669 1.73307 1.74157 1.74662 1.75498 1.76204 1.76637 1.77660 1.78448 1.79854 1.80102 1.80906 1.81773 1.82385 1.83645 1.83718 1.84667 1.86008 1.86745 1.88876 1.90167 1.90795 1.92040 1.92460 1.93395 1.93838 1.95167 1.95645 1.95788 1.96372 1.97654 1.98344 1.99399 2.01047 2.01578 2.02175 2.02765 2.03361 2.04848 2.05936 2.06178 2.07055 2.07745 2.08839 2.09516 2.09592 2.10496 2.11834 2.12942 2.14384 2.15631 2.15774 2.17019 2.17570 2.17926 2.20185 2.21044 2.23011 2.23233 2.23426 2.24702 2.25109 2.26006 2.26947 2.27198 2.27826 2.28974 2.29870 2.30741 2.31546 2.32522 2.33002 2.33532 2.35230 2.36650 2.37239 2.38499 2.38929 2.40878 2.42392 2.43442 2.45177 2.48605 2.49612 2.50347 2.51739 2.53219 2.54987 2.56532 2.59591 2.61154 2.63914 2.69186 2.69947 2.71358 2.72514 2.73748 2.76392 2.77449 2.80028 2.81776 2.83396 2.84940 2.85840 2.86017 2.88132 2.88896 2.90323 2.91258 2.92885 2.93223 2.94789 2.95996 2.96189 2.96906 2.97287 2.97888 2.98245 2.99202 3.00972 3.01645 3.02532 3.03007 3.03327 3.04742 3.05813 3.06845 3.07635 3.07807 3.08243 3.09476 3.10863 3.10979 3.11227 3.11920 3.12999 3.14059 3.15001 3.16489 3.17272 3.18189 3.19084 3.20434 3.21091 3.21523 3.22096 3.23220 3.24756 3.24885 3.25684 3.26483 3.27428 3.28240 3.29997 3.31009 3.31365 3.32620 3.32843 3.33953 3.34077 3.34669 3.35682 3.37259 3.38103 3.39245 3.39540 3.40804 3.41565 3.42559 3.45057 3.45380 3.47139 3.48361 3.49198 3.52763 3.54133 3.54851 3.55604 3.56419 3.58898 3.60142 3.61373 3.63071 3.65951 3.66251 3.66982 3.67778 3.68523 3.69597 3.70155 3.70485 3.71924 3.73019 3.73684 3.74347 3.76889 3.78128 3.79461 3.80283 3.82923 3.83804 3.84758 3.85109 3.86345 3.87331 3.88739 3.89637 3.91479 3.92861 3.94588 3.95554 3.96027 3.98065 3.98650 3.99857 4.02554 4.03887 4.06797 4.07540 4.10015 4.11107 4.11481 4.11869 4.13076 4.14486 4.16873 4.17794 4.19248 4.21638 4.23223 4.24858 4.25575 4.26699 4.28920 4.29897 4.31675 4.31811 4.33095 4.33868 4.34549 4.35073 4.35682 4.36435 4.37170 4.37420 4.38179 4.38825 4.39392 4.39837 4.41208 4.42428 4.43036 4.44614 4.45298 4.46428 4.48580 4.49679 4.49795 4.50811 4.51475 4.52520 4.53343 4.54481 4.55122 4.55583 4.57063 4.57425 4.58841 4.60495 4.60913 4.62006 4.62443 4.62968 4.64334 4.64863 4.65654 4.66230 4.69411 4.70112 4.70446 4.71109 4.71788 4.72556 4.72978 4.73740 4.74333 4.75199 4.79627 4.81048 4.81260 4.83202 4.83752 4.85722 4.87452 4.87908 4.89906 4.93625 4.93971 4.98779 4.99562 5.10769 5.11919 5.14203 5.14351 5.14933 5.17522 5.19383 5.21839 5.23588 5.25092 5.26303 5.28110 5.29368 5.30700 5.31989 5.33599 5.34245 5.35594 5.38749 5.43620 5.46186 5.47490 5.49939 5.51451 5.52416 5.52769 5.54326 5.54913 5.55731 5.57400 5.57712 5.59866 5.61144 5.62478 5.63847 5.64866 5.65751 5.66270 5.68232 5.69426 5.71941 5.72695 5.75120 5.75866 5.76591 5.78124 5.79114 5.79679 5.80953 5.81500 5.83975 5.85077 5.85801 5.86404 5.87188 5.90009 5.90889 5.92511 5.92923 5.99557 6.02182 6.09420 6.11245 6.17860 6.29165 6.29585 6.35759 6.37273 6.39172 6.46412 6.59630 6.65281 6.84135 7.07662 7.13911 7.16335 7.21540 7.22581 7.23273 7.23731 7.24748 7.25714 7.30940 7.31412 7.33638 7.35510 7.39968 7.43228 7.43362 7.44117 7.45439 7.46283 7.46389 7.47884 7.50753 7.65003 7.66513 7.69229 7.73393 7.75218 7.76078 7.77194 7.89410 7.90382 7.91285 7.93117 7.95162 7.96063 7.97515 7.99228 7.99439 8.09087 8.09478 8.17092 8.19622 8.20303 8.22912 8.25730 8.26297 8.27655 8.28654 8.29467 8.32246 8.33827 8.37917 8.41235 8.47906 8.50414 10.54676 10.61636 10.87392 11.27684 11.38786 14.22831 14.31643 14.35038 14.40601 14.42783 14.44707 14.45296 14.45539 14.46824 14.47440 14.47798 14.49282 14.50030 14.52396 14.55658 14.60617 14.67181 14.71787 14.77004 14.79854 14.81512 14.82803 14.88746 14.96483 14.98479 15.08120 15.12894 15.24429 17.46597 17.49554 17.56313 17.80134 17.84187 17.93070 24.24364 24.25923 24.27906 24.30033 24.35956 24.51624 24.52016 24.52499 25.05941 25.20241 36.10371 50.18029 50.19202 50.25062 50.45556 50.52229 164.17629 189.34595 189.40599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N 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 H H -0.545794 -0.814337 1.279878 -0.235753 -0.329887 -0.494888 -0.783227 -0.688125 -0.564014 -0.350069 0.903573 0.085623 -0.003389 -0.234838 0.872165 -0.758226 -0.597026 0.092829 -0.608821 0.253796 0.188211 0.194030 0.184730 0.193092 0.195360 0.170774 0.182227 0.191244 0.203173 0.166191 0.168315 0.164564 0.180406 0.162516 0.172905 0.161187 0.160074 0.304474 0.177058 -0.00000 5.0931 4.9354 0.3431 7.1004 -136.9791 -141.1869 -131.6321 -2.3365 17.1330 -4.4492 -0.3798 -4.5875 4.9673 -2.3365 17.1330 -4.4492 105.3780 93.9271 -7.8828 5.0098 43.2858 -21.9094 9.8729 -4.9925 26.3868 3.2395 -3461.6513 -2512.8080 -1743.4060 -74.2558 104.2932 84.4853 -55.1695 65.3526 4.5635 -954.3302 -908.1711 -704.4492 -19.7951 84.3709 -20.4625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-20T00:00:00.000 0 Single Point Mecarbam CONF1060 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.3014485 RMSD=6.283e-09 Dipole=2.46797,-0.3188759,-1.269312 Quadrupole=-8.1479405,4.7396919,3.4082486,-0.0798416,-4.780781,-10.7607627 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.5664112061 0.2312316328 1.9060231839 0 -3.4371824614 -1.0364444675 -0.5553031258 0 -1.5985144246 -0.6465461933 -0.0285213965 0 -0.7312895174 0.2994826572 -0.9961662224 0 -0.5463821902 -1.8591051933 -0.0105020271 0 2.4812829857 0.5822293148 -1.3278820308 0 0.4988587526 2.7107826337 2.073358822 0 2.3546961655 -0.6469033448 0.5559318686 0 1.7042565082 1.5823164504 0.5357821353 0 0.2576642303 0.3561282602 2.2232085587 0 0.8387565706 1.6251256076 1.6217304128 0 -1.2064461043 1.6141648521 -1.4324817912 0 -0.7598113618 -3.0687031377 0.7828910064 0 2.051549448 2.8899139649 -0.0592538435 0 2.1914263158 0.3946267639 -0.0439503402 0 -0.4724444855 1.9632931357 -2.7058075786 0 0.4158174399 -3.9817277436 0.5254647663 0 3.0097228948 -0.5612702602 -2.0733107881 0 1.8863092103 -1.4456278837 -2.573016816 0 0.7373230313 -0.5627880156 1.9132730795 0 0.3357058058 0.4550289632 3.3066330415 0 -0.9987031403 2.3260512047 -0.6304311674 0 -2.2857809292 1.568004078 -1.5946162465 0 -1.7040445903 -3.5242967181 0.475268048 0 -0.8270975245 -2.7846730759 1.8366195174 0 2.3664828965 3.5629367229 0.7364947832 0 1.1882467416 3.3198714039 -0.5687735662 0 2.8659802805 2.7594398458 -0.7631267334 0 0.6071239437 1.9575033471 -2.5495840646 0 -0.7743012746 2.9641801965 -3.0283847576 0 -0.7196357025 1.2544233717 -3.4997323934 0 0.2964581741 -4.8941569363 1.1168965287 0 1.3526897703 -3.4995270169 0.8133461414 0 0.4687330065 -4.2588117023 -0.53007977 0 3.7073262345 -1.1019719158 -1.4328234143 0 3.5586707063 -0.0976721086 -2.8923769686 0 2.315682213 -2.2658546959 -3.1563953228 0 1.316843844 -1.8669776594 -1.7443436339 0 1.206356231 -0.8833738259 -3.2168289731