Gaussian 16 GINC-CABRERA ALCAMI Optimization Mecarbam CONF1063 water 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=Water) 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:-1.4754,.0941,2.0428;-3.7198,-.5093,-.246;-1.843,-.1865,.0087;-1.1818,1.0443,-.7655;-.7977,-1.2856,-.4972;2.7794,-.2418,-1.1806;.5519,2.367,1.6905;2.7621,-.9071,.9584;1.81,1.0839,.3239;.3495,.0503,2.0818;.9289,1.2593,1.3742;-1.8634,2.3172,-.8423;-.9628,-2.6647,-.0986;2.0224,2.1947,-.607;2.4774,-.1136,.0929;-2.4865,2.4948,-2.2026;.2751,-3.4247,-.4929;3.6125,-1.3477,-1.5823;5.0679,-1.1052,-1.2682;.6801,-.9172,1.7296;.6107,.1164,3.1398;-1.1035,3.0731,-.6538;-2.6128,2.3993,-.0523;-1.8482,-3.0693,-.5916;-1.1219,-2.7209,.9813;1.4813,2.0377,-1.538;3.0813,2.3132,-.82;1.6719,3.1122,-.1507;-1.7394,2.4252,-2.9929;-2.943,3.4829,-2.2614;-3.2629,1.7533,-2.3875;.1446,-4.4717,-.2193;1.1585,-3.0541,.0258;.45,-3.38,-1.5676;3.457,-1.4152,-2.6563;3.2473,-2.2704,-1.1325;5.655,-1.9231,-1.6861;5.4218,-.1794,-1.7193;5.2643,-1.0707,-.1983; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488923/Gau-3553285.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488923/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Mecarbam CONF1063 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2.0861 1.8258 1.9213 1.5973 1.5989 1.4459 1.4451 1.3151 1.4416 1.212 1.2082 1.3822 1.4647 1.3903 1.516 1.0814 1.0918 1.5067 1.0883 1.092 1.5052 1.0912 1.093 1.0882 1.0867 1.0831 1.0898 1.09 1.0894 1.09 1.0894 1.0898 1.5085 1.0873 1.0896 1.09 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 101.1693 108.9043 107.2158 106.6035 118.0067 118.7664 96.0674 120.5917 119.6089 118.5122 118.6285 122.7909 118.559 110.6614 108.6674 104.9685 116.406 108.2142 107.2615 120.8351 119.2226 119.8084 110.2836 105.8492 110.5688 111.298 111.1255 107.5599 108.4018 108.7785 109.7655 111.2075 110.6486 108.0156 111.2389 110.4051 109.1384 109.4237 108.7649 107.7884 125.1377 110.7979 124.045 111.323 109.1948 111.5794 107.8066 108.7855 108.0239 108.7066 111.7369 111.6924 107.7234 107.8312 108.995 112.1014 103.9032 109.9335 110.7082 111.9329 107.8902 108.6188 111.3428 112.5738 107.7063 107.6664 108.7525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 169.4214 -61.842 40.1551 67.6663 -61.317 -175.8072 -80.6061 42.6904 169.896 71.7008 -51.6237 -178.2832 -102.9359 136.5693 20.3687 -169.7067 69.2428 -48.7457 -5.6686 172.7769 -77.5675 162.849 47.6096 -15.0891 160.6713 166.63 -17.6096 -102.557 135.758 17.4558 75.7976 -45.8874 -164.1896 153.3473 -28.1868 -24.9346 153.5312 52.2845 -123.5444 176.9766 1.1477 -62.2153 121.9557 -57.6981 -176.6119 64.0465 59.469 -59.4449 -178.7864 179.322 60.4082 -58.9334 -178.4547 62.7942 -59.5975 -58.9171 -177.6681 59.9401 61.132 -57.619 179.9892 -174.1705 -55.7326 66.6949 -58.6544 59.7835 -177.7891 61.7603 -179.8018 -57.3744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2186.3075458389 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= 7.48D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 60 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00099 0.00260 0.00503 0.00532 0.00556 0.00678 0.00992 0.01237 0.01422 0.01825 0.02093 0.02347 0.02605 0.03838 0.04450 0.05163 0.05399 0.05598 0.05622 0.05736 0.05742 0.05773 0.05924 0.05947 0.05982 0.06023 0.06104 0.06463 0.06898 0.07177 0.07613 0.07795 0.09564 0.11186 0.11472 0.11685 0.11863 0.13319 0.13418 0.13667 0.13767 0.13985 0.14912 0.15416 0.15692 0.15756 0.15906 0.15978 0.16015 0.16030 0.16041 0.16243 0.16329 0.16515 0.16596 0.17996 0.20115 0.20921 0.21786 0.22275 0.22910 0.23704 0.24410 0.25272 0.25313 0.26451 0.26842 0.27332 0.28793 0.29770 0.31484 0.31818 0.32393 0.32656 0.34240 0.34524 0.34562 0.34675 0.34686 0.34717 0.34818 0.34841 0.34853 0.34896 0.34920 0.34948 0.34988 0.35036 0.35076 0.35196 0.35420 0.35493 0.35691 0.35875 0.36119 0.37299 0.39214 0.40246 0.41575 0.42779 0.44764 0.47574 0.50042 0.53661 0.56007 0.63338 0.87397 0.97120 1.10352 1.63225 -8.09298206e-08 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 4.01484 3.50612 3.69052 3.03613 3.03618 2.77042 2.76912 2.50611 2.77017 2.32042 2.29404 2.61436 2.79346 2.66736 2.86972 2.04456 2.06070 2.85408 2.06283 2.06390 2.85405 2.06351 2.06490 2.05978 2.04976 2.05633 2.06238 2.06615 2.06439 2.06602 2.06295 2.06444 2.86040 2.05715 2.05979 2.06628 2.06457 2.06294 1.78162 1.91381 1.88453 1.87068 2.04805 2.06331 1.66181 2.13846 2.13871 2.04750 2.03056 2.15869 2.08372 1.94639 1.90499 1.81645 2.01308 1.86769 1.90413 2.08488 2.08299 2.11453 1.87275 1.87650 1.90250 1.95667 1.94632 1.90685 1.86706 1.89204 1.89221 1.95411 1.94957 1.90667 1.93121 1.90436 1.89555 1.91949 1.90795 1.90494 2.18245 1.93473 2.16594 1.93564 1.90333 1.93186 1.89470 1.90224 1.89527 1.90279 1.93425 1.93298 1.89638 1.89363 1.90301 1.93858 1.80045 1.89022 1.95380 1.96570 1.90705 1.90180 1.93213 1.94141 1.89206 1.89189 1.90348 3.00527 -1.02728 0.74521 1.44393 -0.80064 -2.83163 -1.19207 0.98019 -3.11134 1.18379 -0.98798 3.11493 -2.74921 1.42606 -0.63907 3.13213 1.02185 -1.04609 -0.00934 3.12049 -1.43951 2.74770 0.72772 -0.12839 2.97037 -3.11558 -0.01683 -1.19490 2.97413 0.89937 1.79929 -0.31487 -2.38962 2.48296 -0.67026 -0.49979 2.63018 1.14516 -1.95365 -2.95235 0.23203 -0.83063 2.35375 -1.00879 -3.09437 1.10484 1.04765 -1.03793 -3.12191 -3.09103 1.10657 -0.97740 -3.13500 1.06172 -1.05271 -1.06463 3.13209 1.01767 1.08017 -1.00630 -3.12072 -3.08480 -1.00557 1.11372 -1.08248 0.99675 3.11604 1.07466 -3.12929 -1.01001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 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0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00011 0.00013 0.00000 -0.00005 -0.00001 -0.00010 0.00002 0.00003 -0.00025 0.00012 0.00004 0.00004 -0.00004 0.00001 -0.00008 0.00005 -0.00004 0.00005 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00010 -0.00003 0.00009 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 0.00005 0.00001 -0.00006 -0.00003 0.00002 0.00007 -0.00011 0.00004 0.00000 0.00011 -0.00005 -0.00000 -0.00006 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00003 -0.00000 0.00006 -0.00002 0.00008 -0.00003 -0.00006 -0.00003 0.00005 0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00017 0.00024 0.00025 -0.00049 -0.00038 -0.00041 -0.00022 -0.00006 -0.00017 -0.00020 -0.00025 -0.00020 0.00032 0.00028 0.00031 0.00012 0.00012 0.00012 -0.00016 -0.00008 -0.00025 -0.00023 -0.00022 0.00037 0.00039 0.00005 0.00007 -0.00039 -0.00035 -0.00041 -0.00007 -0.00003 -0.00009 -0.00008 -0.00001 -0.00043 -0.00035 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-0.00038 -0.00025 -0.00038 0.00015 0.00013 0.00012 0.00014 0.00012 0.00011 0.00017 0.00015 0.00013 0.00026 0.00028 0.00026 0.00026 0.00028 0.00026 0.00025 0.00027 0.00024 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00006 0.00006 0.00006 4.01483 3.50609 3.69052 3.03614 3.03625 2.77042 2.76912 2.50612 2.77015 2.32044 2.29404 2.61431 2.79344 2.66743 2.86972 2.04455 2.06070 2.85408 2.06284 2.06390 2.85403 2.06352 2.06490 2.05978 2.04976 2.05633 2.06238 2.06615 2.06439 2.06602 2.06295 2.06444 2.86040 2.05715 2.05979 2.06628 2.06457 2.06293 1.78154 1.91383 1.88454 1.87067 2.04805 2.06329 1.66180 2.13845 2.13867 2.04750 2.03061 2.15871 2.08365 1.94643 1.90496 1.81645 2.01307 1.86768 1.90414 2.08489 2.08298 2.11454 1.87272 1.87648 1.90251 1.95671 1.94632 1.90685 1.86708 1.89202 1.89222 1.95412 1.94955 1.90667 1.93124 1.90436 1.89556 1.91944 1.90796 1.90494 2.18245 1.93470 2.16597 1.93565 1.90336 1.93184 1.89470 1.90221 1.89528 1.90278 1.93426 1.93299 1.89637 1.89362 1.90302 1.93861 1.80046 1.89022 1.95379 1.96568 1.90704 1.90180 1.93213 1.94141 1.89206 1.89188 1.90348 3.00547 -1.02707 0.74542 1.44367 -0.80088 -2.83188 -1.19231 0.97998 -3.11158 1.18375 -0.98803 3.11489 -2.74896 1.42628 -0.63884 3.13246 1.02217 -1.04576 -0.00959 3.12025 -1.43917 2.74803 0.72806 -0.12823 2.97067 -3.11535 -0.01646 -1.19535 2.97371 0.89895 1.79878 -0.31534 -2.39010 2.48284 -0.67038 -0.49985 2.63011 1.14492 -1.95402 -2.95259 0.23165 -0.83088 2.35337 -1.00864 -3.09424 1.10496 1.04779 -1.03781 -3.12180 -3.09086 1.10672 -0.97727 -3.13474 1.06200 -1.05245 -1.06436 3.13238 1.01792 1.08042 -1.00603 -3.12048 -3.08474 -1.00551 1.11379 -1.08239 0.99684 3.11613 1.07472 -3.12924 -1.00994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001502 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.927202e-08 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 1.8554 1.9529 1.6067 1.6067 1.466 1.4654 1.3262 1.4659 1.2279 1.214 1.3835 1.4782 1.4115 1.5186 1.0819 1.0905 1.5103 1.0916 1.0922 1.5103 1.092 1.0927 1.09 1.0847 1.0882 1.0914 1.0934 1.0924 1.0933 1.0917 1.0925 1.5137 1.0886 1.09 1.0934 1.0925 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 102.0796 109.6533 107.9759 107.1819 117.3448 118.2187 95.2145 122.5245 122.5393 117.3133 116.3425 123.6841 119.3884 111.5201 109.1476 104.0749 115.3412 107.0108 109.0985 119.4551 119.3465 121.1535 107.3007 107.5156 109.0054 112.1087 111.5162 109.2545 106.9748 108.4058 108.4157 111.9622 111.7021 109.2444 110.65 109.1117 108.607 109.9787 109.3174 109.1449 125.045 110.8519 124.0993 110.9041 109.0528 110.6872 108.5582 108.9901 108.591 109.0218 110.8243 110.7516 108.6548 108.4967 109.0343 111.0726 103.1584 108.3014 111.9447 112.6261 109.266 108.9651 110.7027 111.2344 108.407 108.397 109.0613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 172.1894 -58.8591 42.6975 82.7309 -45.8731 -162.2406 -68.3006 56.161 -178.2669 67.8263 -56.607 178.4724 -157.5181 81.7069 -36.6158 179.4576 58.5476 -59.9366 -0.5353 178.7908 -82.4777 157.4315 41.6954 -7.3564 170.1894 -178.5099 -0.9641 -68.4626 170.4049 51.5304 103.0919 -18.0406 -136.9151 142.2633 -38.4029 -28.6358 150.6979 65.6127 -111.9357 -169.1574 13.2942 -47.5915 134.86 -57.7996 -177.2946 63.3026 60.0257 -59.4692 -178.872 -177.1031 63.4019 -56.0009 -179.6223 60.8321 -60.3157 -60.9986 179.4558 58.3079 61.8891 -57.6565 -178.8043 -176.7462 -57.6151 63.8112 -62.0214 57.1098 178.5361 61.5735 -179.2953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500136965 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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:-1.4754,.0941,2.0428;-3.7198,-.5093,-.246;-1.843,-.1865,.0087;-1.1818,1.0443,-.7655;-.7977,-1.2856,-.4972;2.7794,-.2418,-1.1806;.5519,2.367,1.6905;2.7621,-.9071,.9584;1.81,1.0839,.3239;.3495,.0503,2.0818;.9289,1.2593,1.3742;-1.8634,2.3172,-.8423;-.9628,-2.6647,-.0986;2.0224,2.1946,-.607;2.4774,-.1136,.0929;-2.4865,2.4948,-2.2026;.2751,-3.4248,-.4929;3.6125,-1.3476,-1.5823;5.0679,-1.1052,-1.2682;.6801,-.9172,1.7296;.6107,.1164,3.1398;-1.1035,3.0731,-.6538;-2.6128,2.3993,-.0523;-1.8482,-3.0693,-.5916;-1.1219,-2.7209,.9813;1.4813,2.0377,-1.538;3.0813,2.3132,-.82;1.6719,3.1122,-.1507;-1.7394,2.4252,-2.9929;-2.943,3.4829,-2.2614;-3.2629,1.7533,-2.3875;.1446,-4.4717,-.2193;1.1585,-3.0541,.0258;.45,-3.38,-1.5676;3.457,-1.4152,-2.6563;3.2473,-2.2704,-1.1325;5.655,-1.9231,-1.6861;5.4218,-.1794,-1.7193;5.2643,-1.0706,-.1983; 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1.772213 1.778854 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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0.3438315 0.2510181 0.2195008 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= 572 570 571 572 572 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= 1.06D-05 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= 571 571 571 571 571 MxSgAt= 39 MxSgA2= 39. 1 -2.71196034e+00 3.46040637e-01 -1.34193212e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.006954677 0.000181642 0.011451508 -0.016058762 -0.003215668 -0.003856695 0.003246846 0.000291469 0.001219579 0.006088938 -0.002349115 -0.003105347 0.005316417 0.002241193 -0.004262500 -0.002555755 0.006105364 -0.011333073 -0.004170295 0.016948964 0.004095908 0.003686898 -0.011235248 0.010628413 -0.000434432 0.003637485 -0.000320972 0.005398063 -0.004227125 0.003845660 0.002362625 -0.009995746 0.000383050 -0.002697152 0.011398593 0.000278470 -0.001247042 -0.011554036 0.002826479 0.001543125 0.007685401 -0.004818048 -0.002475754 0.002025698 0.001141688 -0.001779952 0.000808195 -0.003387565 0.003237016 -0.001736264 -0.000427944 0.004677055 -0.009663679 -0.004808839 0.004161141 -0.000002293 0.000733734 0.000767597 0.000642373 -0.002737514 -0.000189518 0.001347196 0.000166428 0.002157538 -0.000382209 0.000486028 0.000084292 -0.001468736 0.000917209 -0.000814890 0.000751733 -0.001204018 0.000275539 0.001547528 0.000739779 -0.001088489 -0.002136454 -0.000711820 0.001682765 -0.001977802 -0.000249324 -0.001454816 0.000291991 0.001821780 0.002228615 -0.000812034 -0.000723884 -0.001055775 0.002596174 0.000331176 -0.000631362 -0.001587587 0.000246514 -0.000710215 -0.002390545 0.000583287 0.000979282 0.002304743 0.000731618 -0.000209885 0.001305189 -0.001961743 -0.001088493 0.001017152 -0.001278551 -0.001739185 0.000688883 0.002334857 0.001047228 -0.002120465 -0.001072902 -0.000298904 0.002575773 -0.001217446 -0.001285628 0.000462267 0.002515022 0.016948964 0.004318815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1962.19769894866 -1962.19770008268 -0.000001134027 -1962.19770007975 0.000000002931 -1962.19770010101 -0.000000021254 -1962.19770010158 -0.000000000570 -1962.19770010181 -0.000000000230 -1962.19770010170 0.000000000105 -1962.19770010164 0.000000000064 -1962.19770010 8 1.957207663409e+03 -9.032759382694e+03 2.913844978295e+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) PT142217.900S 2024-09-20T11:57:48.000 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 0.157052 -0.281651 -0.054813 -0.019824 0.045754 -0.022770 -0.339910 -0.319637 0.158455 -0.396945 -0.129999 -0.209737 -0.312373 -0.288406 -0.263013 -0.507733 -0.541086 -0.091907 -0.450337 0.260431 0.276436 0.206910 0.224012 0.219715 0.216871 0.203839 0.192589 0.199424 0.162619 0.167930 0.163975 0.172049 0.164076 0.169400 0.186488 0.189901 0.168856 0.161614 0.161745 -0.00000 -88.87266 -88.81887 -77.19857 -19.18291 -19.16637 -19.16524 -19.12900 -19.12265 -14.38094 -10.35247 -10.30954 -10.23306 -10.23205 -10.22942 -10.22043 -10.20168 -10.16053 -10.16035 -10.15960 -7.95884 -7.90673 -6.68076 -5.92262 -5.91891 -5.91274 -5.87109 -5.86347 -5.86324 -4.84277 -4.84268 -4.84082 -1.13786 -1.08926 -1.07365 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2.19126 2.19765 2.21858 2.24498 2.27880 2.30278 2.31461 2.32038 2.34490 2.35183 2.35468 2.38114 2.44575 2.46021 2.47443 2.47692 2.48361 2.49175 2.49622 2.50768 2.51408 2.51655 2.53017 2.54327 2.55177 2.57777 2.58763 2.59192 2.59778 2.60511 2.61307 2.61631 2.62165 2.62265 2.63763 2.65010 2.65325 2.67080 2.67899 2.68609 2.68986 2.70364 2.71162 2.72666 2.74110 2.77528 2.78083 2.80050 2.80091 2.82028 2.83044 2.84605 2.85206 2.86254 2.87378 2.88763 2.90307 2.91042 2.91476 2.92914 2.93224 2.93962 2.94727 2.95672 2.97288 2.98002 3.00420 3.01580 3.05621 3.08631 3.10466 3.12846 3.13011 3.14402 3.20734 3.22642 3.24417 3.27948 3.28906 3.31330 3.33500 3.33930 3.37024 3.41952 3.43799 3.44732 3.58346 3.59707 3.65247 3.77748 3.78732 3.81189 3.81580 3.81954 3.82560 3.82682 3.82727 3.83059 3.83205 3.84286 3.85938 3.88424 3.93830 3.99435 4.00526 4.01159 4.03797 4.13499 4.16972 4.23577 4.24290 4.25078 4.84359 4.92270 5.09084 5.10335 5.11744 5.14829 5.17214 5.17784 5.20955 5.21712 5.24644 5.42508 5.44681 5.54008 5.66475 5.80910 5.90521 7.19090 7.93933 7.99238 13.94287 13.99780 14.05780 17.34671 17.35572 17.36732 17.44667 17.47100 17.52210 23.82606 23.83116 23.86229 23.87649 23.88584 23.88875 23.96141 23.98832 23.99145 24.02120 35.54539 49.91897 49.92763 49.93926 50.01323 50.02568 163.33035 189.13251 189.18898 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 0.258061 -0.225764 -0.295562 0.020686 0.034856 0.043551 -0.348520 -0.279334 0.203725 -0.393703 -0.166054 -0.079831 -0.191990 -0.305841 -0.414341 -0.652427 -0.543628 -0.065914 -0.484437 0.260056 0.276395 0.215918 0.201872 0.211537 0.215700 0.206709 0.188973 0.197358 0.169743 0.176750 0.171452 0.171440 0.167723 0.169165 0.193551 0.193238 0.171519 0.164152 0.163213 -0.00000 -2.62361235e+00 1.27874773e+00 -6.03199119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6686 3.2503 -1.5332 7.5753 -142.6978 -134.9200 -134.0366 4.1177 14.2862 11.5074 -5.4797 2.2982 3.1815 4.1177 14.2862 11.5074 -146.1307 75.7110 3.5966 -8.1022 11.8729 3.0117 -12.7268 5.7331 -42.5439 20.1875 -3965.9355 -2533.6561 -1649.6974 20.2903 107.0279 30.2690 146.4658 57.3097 27.5784 -984.2148 -963.6713 -723.2679 -19.4078 66.9260 -13.4536 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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 -1962.1977001 3.487E-9 7.396E-6 -8.791808,6.9046614,1.8871466,-0.6933746,-5.3027903,-10.7272074 C01 [X(C10H20N1O5P1S2)] 2.6027885 -0.3187811 -1.4164242 0.000006428 0.000004873 0.000005757 -0.000002090 0.000008978 0.000001575 0.000006591 -0.000023704 0.000004723 0.000015167 0.000014927 -0.000008468 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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:-1.6494,.0693,1.9508;-3.5883,-1.0091,-.5385;-1.7362,-.6192,-.0572;-.9403,.4311,-.9763;-.6498,-1.7938,-.2036;2.1518,.4554,-1.3262;.4679,2.4936,2.2412;2.2883,-.814,.5315;1.653,1.4152,.6521;.1788,.1361,2.2597;.7865,1.4233,1.7305;-1.4267,1.7926,-1.2195;-.7915,-3.087,.4708;2.0052,2.7336,.0837;2.0541,.2412,-.0211;-.7876,2.2759,-2.4997;.4067,-3.9204,.0826;2.5872,-.6678,-2.1615;4.0953,-.7972,-2.1566;.6339,-.7751,1.8948;.2632,.1666,3.3465;-1.1391,2.4025,-.361;-2.5158,1.7725,-1.2983;-1.7289,-3.5439,.1469;-.8298,-2.9119,1.5486;1.1408,3.1859,-.4025;2.8098,2.608,-.6327;2.3436,3.3804,.8907;.301,2.2438,-2.4278;-1.0938,3.3093,-2.6836;-1.1062,1.6625,-3.3457;.3312,-4.899,.5641;1.3332,-3.4424,.4065;.4414,-4.0682,-.9993;2.2044,-.407,-3.1466;2.0878,-1.5702,-1.8089;4.3848,-1.6056,-2.8336;4.5634,.1272,-2.5031;4.4687,-1.0335,-1.1584; Gaussian 16 GINC-CABRERA ALCAMI Optimization Mecarbam CONF1063 water 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:-1.6494,.0693,1.9508;-3.5883,-1.0091,-.5385;-1.7362,-.6192,-.0572;-.9403,.4311,-.9763;-.6498,-1.7938,-.2036;2.1518,.4554,-1.3262;.4679,2.4936,2.2412;2.2883,-.814,.5315;1.653,1.4152,.6521;.1788,.1361,2.2597;.7865,1.4233,1.7305;-1.4267,1.7926,-1.2195;-.7915,-3.087,.4708;2.0052,2.7336,.0837;2.0541,.2412,-.0211;-.7876,2.2759,-2.4997;.4067,-3.9204,.0826;2.5872,-.6678,-2.1615;4.0953,-.7972,-2.1566;.6339,-.7751,1.8948;.2632,.1666,3.3465;-1.1391,2.4025,-.361;-2.5158,1.7725,-1.2983;-1.7289,-3.5439,.1469;-.8298,-2.9119,1.5486;1.1408,3.1859,-.4025;2.8098,2.608,-.6327;2.3436,3.3804,.8907;.301,2.2438,-2.4278;-1.0938,3.3093,-2.6836;-1.1062,1.6625,-3.3457;.3312,-4.899,.5641;1.3332,-3.4424,.4065;.4414,-4.0682,-.9993;2.2044,-.407,-3.1466;2.0878,-1.5702,-1.8089;4.3848,-1.6056,-2.8336;4.5634,.1272,-2.5031;4.4687,-1.0335,-1.1584; Optimization Mecarbam CONF1063 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 1.8554 1.9529 1.6067 1.6067 1.466 1.4654 1.3262 1.4659 1.2279 1.214 1.3835 1.4782 1.4115 1.5186 1.0819 1.0905 1.5103 1.0916 1.0922 1.5103 1.092 1.0927 1.09 1.0847 1.0882 1.0914 1.0934 1.0924 1.0933 1.0917 1.0925 1.5137 1.0886 1.09 1.0934 1.0925 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 102.0796 109.6533 107.9759 107.1819 117.3448 118.2187 95.2145 122.5245 122.5393 117.3133 116.3425 123.6841 119.3884 111.5201 109.1476 104.0749 115.3412 107.0108 109.0985 119.4551 119.3465 121.1535 107.3007 107.5156 109.0054 112.1087 111.5162 109.2545 106.9748 108.4058 108.4157 111.9622 111.7021 109.2444 110.65 109.1117 108.607 109.9787 109.3174 109.1449 125.045 110.8519 124.0993 110.9041 109.0528 110.6872 108.5582 108.9901 108.591 109.0218 110.8243 110.7516 108.6548 108.4967 109.0343 111.0726 103.1584 108.3014 111.9447 112.6261 109.266 108.9651 110.7027 111.2344 108.407 108.397 109.0613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 172.1894 -58.8591 42.6975 82.7309 -45.8731 -162.2406 -68.3006 56.161 -178.2669 67.8263 -56.607 178.4724 -157.5181 81.7069 -36.6158 179.4576 58.5476 -59.9366 -0.5353 178.7908 -82.4777 157.4315 41.6954 -7.3564 170.1894 -178.5099 -0.9641 -68.4626 170.4049 51.5304 103.0919 -18.0406 -136.9151 142.2633 -38.4029 -28.6358 150.6979 65.6127 -111.9357 -169.1574 13.2942 -47.5915 134.86 -57.7996 -177.2946 63.3026 60.0257 -59.4692 -178.872 -177.1031 63.4019 -56.0009 -179.6223 60.8321 -60.3157 -60.9986 179.4558 58.3079 61.8891 -57.6565 -178.8043 -176.7462 -57.6151 63.8112 -62.0214 57.1098 178.5361 61.5735 -179.2953 -57.8691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00098 0.00242 0.00257 0.00282 0.00296 0.00404 0.00541 0.00654 0.00792 0.01281 0.01361 0.01787 0.02090 0.03621 0.04273 0.04283 0.04301 0.04387 0.04421 0.04433 0.04451 0.04483 0.04495 0.04555 0.04762 0.05843 0.05975 0.06049 0.06060 0.06370 0.06543 0.07634 0.08250 0.08996 0.09332 0.09416 0.09447 0.10566 0.10714 0.11556 0.12154 0.12289 0.12332 0.12389 0.12402 0.12416 0.12656 0.12807 0.13147 0.13164 0.13228 0.14290 0.15206 0.16434 0.16459 0.16490 0.16847 0.17208 0.17824 0.18080 0.19065 0.19744 0.20514 0.22275 0.22604 0.23579 0.23790 0.24456 0.24818 0.25992 0.26213 0.26570 0.27031 0.28221 0.29371 0.29990 0.31532 0.31734 0.32384 0.33209 0.33289 0.33504 0.33553 0.33599 0.33617 0.33700 0.33748 0.33867 0.34079 0.34271 0.34295 0.34339 0.34392 0.34425 0.34685 0.34851 0.35258 0.35295 0.35794 0.35975 0.36369 0.39360 0.39657 0.45706 0.47800 0.50727 0.75662 0.76418 0.81405 1.29913 Angle between quadratic step and forces= 77.58 degrees. 1 2 3 0.00210077 0.00000446 0.00000000 0.00000303 0.00000002 0.00000002 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 4.01484 3.50612 3.69052 3.03613 3.03618 2.77042 2.76912 2.50611 2.77017 2.32042 2.29404 2.61436 2.79346 2.66736 2.86972 2.04456 2.06070 2.85408 2.06283 2.06390 2.85405 2.06351 2.06490 2.05978 2.04976 2.05633 2.06238 2.06615 2.06439 2.06602 2.06295 2.06444 2.86040 2.05715 2.05979 2.06628 2.06457 2.06294 1.78162 1.91381 1.88453 1.87068 2.04805 2.06331 1.66181 2.13846 2.13871 2.04750 2.03056 2.15869 2.08372 1.94639 1.90499 1.81645 2.01308 1.86769 1.90413 2.08488 2.08299 2.11453 1.87275 1.87650 1.90250 1.95667 1.94632 1.90685 1.86706 1.89204 1.89221 1.95411 1.94957 1.90667 1.93121 1.90436 1.89555 1.91949 1.90795 1.90494 2.18245 1.93473 2.16594 1.93564 1.90333 1.93186 1.89470 1.90224 1.89527 1.90279 1.93425 1.93298 1.89638 1.89363 1.90301 1.93858 1.80045 1.89022 1.95380 1.96570 1.90705 1.90180 1.93213 1.94141 1.89206 1.89189 1.90348 3.00527 -1.02728 0.74521 1.44393 -0.80064 -2.83163 -1.19207 0.98019 -3.11134 1.18379 -0.98798 3.11493 -2.74921 1.42606 -0.63907 3.13213 1.02185 -1.04609 -0.00934 3.12049 -1.43951 2.74770 0.72772 -0.12839 2.97037 -3.11558 -0.01683 -1.19490 2.97413 0.89937 1.79929 -0.31487 -2.38962 2.48296 -0.67026 -0.49979 2.63018 1.14516 -1.95365 -2.95235 0.23203 -0.83063 2.35375 -1.00879 -3.09437 1.10484 1.04765 -1.03793 -3.12191 -3.09103 1.10657 -0.97740 -3.13500 1.06172 -1.05271 -1.06463 3.13209 1.01767 1.08017 -1.00630 -3.12072 -3.08480 -1.00557 1.11372 -1.08248 0.99675 3.11604 1.07466 -3.12929 -1.01001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 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1.89527 1.90271 1.93433 1.93299 1.89640 1.89361 1.90300 1.93871 1.80041 1.89016 1.95370 1.96575 1.90705 1.90174 1.93208 1.94150 1.89203 1.89190 1.90350 3.00587 -1.02675 0.74577 1.44391 -0.80072 -2.83170 -1.19272 0.97942 -3.11205 1.18492 -0.98687 3.11595 -2.74887 1.42634 -0.63877 3.13560 1.02540 -1.04247 -0.00980 3.11997 -1.43873 2.74855 0.72862 -0.12848 2.97062 -3.11463 -0.01553 -1.19600 2.97300 0.89831 1.79721 -0.31698 -2.39168 2.48262 -0.67066 -0.49908 2.63083 1.14465 -1.95450 -2.95283 0.23121 -0.83117 2.35287 -1.00874 -3.09430 1.10494 1.04777 -1.03779 -3.12174 -3.09095 1.10668 -0.97727 -3.13429 1.06242 -1.05206 -1.06412 3.13259 1.01811 1.08065 -1.00583 -3.12031 -3.08416 -1.00503 1.11432 -1.08187 0.99726 3.11662 1.07524 -3.12882 -1.00947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.013253 0.002101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.803734e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 581 A 562 A 562 886 581 87 87 2199.5483904309 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 -0.0517975612 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.334466 0.000000 2.124562 1.952937 0.000000 3.033476 3.045956 1.606651 0.000000 3.018592 3.059845 1.606675 2.373172 0.000000 5.033652 5.976185 4.228701 3.111997 3.764130 0.000000 3.231809 6.037201 4.453074 4.072956 5.060433 4.440252 0.000000 4.277819 5.976399 4.071972 3.774639 3.183251 2.254177 4.144405 0.000000 3.795292 5.896267 4.016030 3.216432 4.041430 2.254707 2.256644 2.321058 0.000000 1.855357 4.830371 3.099342 3.436784 3.237157 4.105312 2.375208 2.887692 2.528598 0.000000 2.795630 5.495795 3.705637 3.360572 4.019168 3.484920 1.227913 2.949236 1.383461 1.518588 0.000000 3.615320 3.603611 2.695079 1.466045 3.807635 3.821694 4.007128 4.864301 3.623494 4.174529 3.706410 0.000000 3.590060 3.627435 2.694691 3.807062 1.465353 4.943847 5.988597 3.828287 5.126280 3.811851 4.941645 5.203009 0.000000 4.892917 6.758833 5.025811 3.885995 5.256344 2.683210 2.659933 3.586910 1.478238 3.849344 2.431893 3.789652 6.469236 0.000000 4.199314 5.802413 3.886909 3.148845 3.389107 1.326174 3.564683 1.213954 1.411505 2.954636 2.464217 3.994871 4.406465 2.495071 0.000000 5.041780 4.741528 3.904779 2.397347 4.674809 3.651218 4.909145 5.310069 4.078115 5.307073 4.593471 1.510313 6.130661 3.831848 4.284702 0.000000 4.861601 4.982136 3.938221 4.676726 2.391758 4.917124 6.767708 3.659482 5.508744 4.609405 5.604871 6.139656 1.510299 6.843303 4.477028 6.818288 0.000000 5.950053 6.394339 4.808520 3.880171 3.947065 1.465912 5.819710 2.713522 3.623247 5.098364 4.771059 4.801288 4.919055 4.116986 2.385732 4.490992 4.513271 0.000000 7.115016 7.855017 6.200433 5.315962 5.227198 2.456758 6.582360 3.239120 4.329938 5.976079 5.566735 6.170713 6.002304 4.674878 3.131307 5.779630 5.326738 1.513656 0.000000 2.435114 4.878798 3.074427 3.489493 2.662525 3.767367 3.291173 2.143986 2.716681 1.081934 2.209782 4.531901 3.066686 4.179866 2.592390 5.535439 3.637067 4.503317 5.328713 0.000000 2.369713 5.595480 4.024976 4.495017 4.156956 5.048202 2.584221 3.603618 3.278750 1.090475 2.112857 5.133016 4.468599 4.502128 3.814905 6.303285 5.232316 6.036116 6.774781 1.769683 0.000000 3.323988 4.203429 3.095018 2.074653 4.227640 3.943701 3.059768 4.784234 3.129982 3.706970 3.006901 1.091605 5.563006 3.192769 3.870799 2.171093 6.524170 5.153009 6.392246 4.281266 4.550938 0.000000 3.769386 3.076459 2.804999 2.094037 4.171168 4.850000 4.685124 5.754765 4.616343 4.753757 4.494572 1.092170 5.451358 4.824217 4.986008 2.164220 6.546507 5.721972 7.144713 5.158173 5.645854 1.780657 0.000000 4.039225 3.217469 2.931826 4.205284 2.085690 5.764124 6.757439 4.872234 6.023747 4.652506 5.788618 5.516942 1.091964 7.304419 5.354152 6.462266 2.169554 5.677091 6.839029 4.037870 5.289058 5.997077 5.565182 0.000000 3.117762 3.947892 2.942230 4.190871 2.086362 5.337959 5.601968 3.893349 5.068701 3.288282 4.630199 5.490992 1.092698 6.484927 4.552271 6.580591 2.166908 5.520577 6.515950 2.613034 3.728792 5.655476 5.735024 1.781269 0.000000 4.799647 6.323043 4.782768 3.499865 5.295609 3.054673 2.814402 4.264732 2.123607 4.160993 2.789646 3.033275 6.621626 1.089988 3.106557 2.990848 7.160556 4.476322 5.260346 4.606933 4.892915 2.411094 4.021339 7.336704 6.698708 0.000000 5.744960 7.350383 5.604640 4.349739 5.615094 2.355306 3.709018 3.652050 2.100403 4.625864 3.329029 4.353958 6.827940 1.084688 2.558677 4.066561 6.993331 3.621850 3.945914 4.750606 5.317844 3.963556 5.431697 7.684657 6.962340 1.781160 0.000000 5.294481 7.516494 5.791365 4.792507 6.077063 3.675194 2.475551 4.210061 2.096616 4.133506 2.638217 4.603169 7.199503 1.088165 3.281712 4.745443 7.596451 5.075769 5.459580 4.604276 4.548286 3.827841 5.566975 8.067505 7.077834 1.776765 1.770548 0.000000 5.263560 5.410844 4.238654 2.633104 4.706715 2.799547 4.678664 4.696501 3.464156 5.141038 4.266282 2.156007 6.165445 3.074454 3.588322 1.091364 6.656601 3.711491 4.870118 5.282938 6.136662 2.524014 3.071204 6.651809 6.608442 2.386445 3.106339 4.059212 0.000000 5.681904 5.428866 4.768984 3.349913 5.691129 4.530010 5.230414 6.227079 4.717921 6.010379 5.155283 2.134148 7.138206 4.194371 5.139158 1.093359 7.884895 5.444231 6.638340 6.374049 6.933913 2.493703 2.510586 7.441835 7.528876 3.195617 4.464925 4.959450 1.773712 0.000000 5.557537 4.602025 4.051758 2.675352 4.693284 4.018727 5.863546 5.717375 4.863779 5.949911 5.422873 2.154104 6.101005 4.752756 4.802128 1.092430 6.723903 4.524830 5.875363 6.035914 6.992693 3.075164 2.488137 6.300176 6.704891 4.004025 4.856863 5.727071 1.777750 1.774943 0.000000 5.525366 5.631141 4.793455 5.692143 3.345762 5.963089 7.581668 4.529812 6.451726 5.315135 6.445104 7.144899 2.133687 7.828810 5.452825 7.881535 1.093288 5.515570 6.196447 4.343846 5.779895 7.505291 7.488848 2.500930 2.503240 8.182659 7.995738 8.526752 7.744169 8.941728 7.772147 0.000000 4.859315 5.570961 4.196081 4.699571 2.650030 4.343502 6.273023 2.799425 4.874371 4.191981 5.072184 6.137337 2.155229 6.220886 3.777836 6.756009 1.091668 3.983169 4.603928 3.133445 4.776359 6.392522 6.701996 3.074823 2.502941 6.680304 6.314152 6.914226 6.436778 7.811844 6.788985 1.774977 0.000000 5.494762 5.080208 4.186231 4.706728 2.645048 4.847212 7.318268 4.042810 5.853402 5.325903 6.142194 6.155224 2.154914 7.062743 4.704094 6.633924 1.092453 4.185403 5.038841 4.388218 6.070455 6.691338 6.553413 2.509728 3.073240 7.312090 7.093313 7.916526 6.473087 7.721420 6.382885 1.773855 1.778506 0.000000 6.408039 6.381299 5.011775 3.911808 4.327961 2.015066 6.360601 3.701588 4.249099 5.798831 5.398827 4.662325 5.407759 4.509833 3.195573 4.070463 5.099369 1.088599 2.169742 5.293169 6.801307 5.179956 5.517916 6.013206 6.125897 4.644450 3.971980 5.537525 3.341636 4.990358 3.909350 6.120195 4.753707 4.596037 0.000000 5.548886 5.843531 4.312257 3.723992 3.181405 2.083380 5.961683 2.467809 3.893400 4.807212 4.814792 4.899760 3.973415 4.702361 2.545356 4.851564 3.453553 1.089993 2.179152 4.057483 5.737927 5.318966 5.712050 4.720991 4.646029 5.049340 4.400302 5.644682 4.257038 5.890427 4.797273 4.449459 2.997115 3.099316 1.776558 0.000000 7.880823 8.318298 6.793209 5.996223 5.683272 3.392054 7.609078 4.043059 5.360768 6.831187 6.553847 6.922896 6.317279 5.744744 4.093015 6.475405 5.448648 2.136004 1.093429 6.092288 7.636832 7.258883 7.834991 7.072358 6.935613 6.276327 5.007876 6.549578 5.626711 7.361620 6.410465 6.230810 4.815040 4.997981 2.507704 2.515468 0.000000 7.644543 8.461721 6.798792 5.719611 6.012905 2.703359 6.699265 3.907779 4.481538 6.473648 5.819614 6.348381 6.917360 4.475424 3.531202 5.766236 6.351881 2.157312 1.092523 5.966196 7.260151 6.502555 7.367050 7.751921 7.398559 5.047996 3.567586 5.198898 4.759587 6.493206 5.933923 7.251334 5.625114 6.070691 2.502828 3.080865 1.773025 0.000000 6.950796 8.080809 6.315384 5.606709 5.261973 2.759086 6.324750 2.767311 4.147478 5.608334 5.285770 6.537999 5.877134 4.669306 2.957714 6.354446 5.135528 2.163288 1.091658 4.908491 6.278470 6.624802 7.528324 6.812936 6.239390 5.426692 4.035896 5.310056 5.451734 7.219860 6.567476 5.918458 4.252413 5.045164 3.077717 2.525863 1.772213 1.778854 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:1.9149,-1.0135,1.4288;3.5382,.1338,-1.2484;1.7915,.1015,-.3755;.5521,-.4664,-1.2255;1.094,1.5044,-.0197;-2.4132,.3493,-.7501;-.7183,-2.8444,1.8274;-1.7892,1.1209,1.2739;-1.8292,-1.1558,.8238;.2509,-.7063,2.1896;-.8036,-1.6375,1.6177;.5552,-1.8035,-1.8266;1.7447,2.5193,.8134;-2.6622,-2.1689,.1421;-1.994,.2082,.5001;-.4439,-1.7892,-2.9592;.793,3.6881,.9084;-2.6579,1.7135,-1.2275;-4.0268,2.2011,-.804;.0207,.3489,2.1255;.3836,-.9796,3.2369;.281,-2.5154,-1.0458;1.5621,-2.0307,-2.1836;2.689,2.7989,.3417;1.9475,2.0826,1.7942;-2.0873,-2.6854,-.6265;-3.5219,-1.6803,-.3037;-3.0053,-2.8905,.8809;-1.4362,-1.5114,-2.5995;-.5002,-2.789,-3.3982;-.1371,-1.0846,-3.7356;1.2499,4.4709,1.5197;-.1474,3.3861,1.3735;.5847,4.0992,-.0821;-2.5773,1.6158,-2.3088;-1.8538,2.353,-.8633;-4.196,3.1956,-1.2258;-4.8069,1.5319,-1.1746;-4.1031,2.2702,.2828; 0.3438315 0.2510181 0.2195008 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= 1.06D-05 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= 571 571 571 571 571 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.19770010175 -1962.19770010 1 1.957207664132e+03 -9.032759383603e+03 2.913844978480e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 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= 830000000 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= 1.81D+02 3.61D+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= 3.62D+01 7.31D-01. 117 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 4.64D-01 7.04D-02. 117 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 3.19D-03 4.72D-03. 117 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 1.90D-05 3.67D-04. 92 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 3.32D-08 1.46D-05. 32 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 5.13D-11 6.08D-07. 3 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 6.89D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 712 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.971 1.961 297.910 -6.099 -13.096 291.803 310.091 -1.124 300.677 -12.935 -15.184 304.289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23721.500S 2024-09-20T12:47:29.000 -88.87266 -88.81887 -77.19857 -19.18291 -19.16637 -19.16524 -19.12900 -19.12265 -14.38094 -10.35247 -10.30954 -10.23306 -10.23205 -10.22942 -10.22043 -10.20168 -10.16053 -10.16035 -10.15960 -7.95884 -7.90673 -6.68076 -5.92262 -5.91891 -5.91274 -5.87109 -5.86347 -5.86324 -4.84277 -4.84268 -4.84082 -1.13786 -1.08926 -1.07365 -1.04565 -1.04415 -0.95680 -0.81998 -0.78911 -0.77888 -0.75964 -0.74449 -0.72217 -0.69561 -0.67045 -0.65286 -0.62353 -0.62096 -0.57286 -0.55865 -0.53544 -0.52903 -0.52086 -0.51162 -0.49922 -0.48826 -0.47989 -0.47096 -0.46913 -0.46093 -0.44585 -0.44304 -0.42937 -0.42605 -0.41842 -0.41413 -0.40812 -0.39628 -0.39362 -0.38899 -0.38607 -0.38093 -0.37950 -0.36908 -0.36174 -0.35550 -0.34963 -0.34442 -0.32467 -0.31740 -0.31472 -0.30784 -0.29921 -0.28743 -0.27836 -0.25751 -0.25239 -0.05026 -0.02029 -0.00570 0.00497 0.01106 0.01201 0.01592 0.01729 0.02567 0.02838 0.03533 0.03673 0.03846 0.04001 0.05071 0.05212 0.05742 0.06034 0.06300 0.06345 0.06615 0.07402 0.07969 0.08237 0.08357 0.08557 0.08886 0.09202 0.09478 0.09614 0.09821 0.10289 0.10712 0.11042 0.11391 0.11873 0.12234 0.12569 0.12749 0.13015 0.13192 0.13604 0.13911 0.14327 0.14688 0.15161 0.15576 0.15854 0.16032 0.16525 0.16778 0.16909 0.17253 0.17516 0.18441 0.18612 0.18953 0.19129 0.19369 0.19709 0.20203 0.20451 0.20744 0.21099 0.21217 0.21352 0.21754 0.22201 0.22626 0.22749 0.22862 0.23381 0.23574 0.24075 0.24518 0.24657 0.25310 0.25779 0.26075 0.26441 0.26452 0.26806 0.27033 0.27528 0.28180 0.28760 0.29305 0.29951 0.30152 0.30340 0.31072 0.31667 0.32447 0.32627 0.32962 0.33258 0.33580 0.34216 0.34276 0.34667 0.34915 0.35110 0.35500 0.36230 0.36850 0.37032 0.37491 0.37962 0.38314 0.38705 0.39334 0.39617 0.40067 0.40658 0.41331 0.41371 0.42688 0.42780 0.42848 0.43791 0.44325 0.45161 0.45632 0.45875 0.47109 0.48526 0.48677 0.49798 0.50234 0.52247 0.53229 0.53579 0.54108 0.54583 0.55621 0.55930 0.57120 0.57690 0.58232 0.58584 0.58658 0.59631 0.60322 0.61285 0.61440 0.63007 0.63206 0.63923 0.64377 0.65261 0.65740 0.66025 0.66496 0.66973 0.67306 0.67972 0.68478 0.69494 0.70073 0.70252 0.70441 0.71017 0.72554 0.72786 0.73123 0.73466 0.74368 0.74595 0.75005 0.75308 0.76210 0.77146 0.77995 0.78974 0.80444 0.80619 0.81243 0.82347 0.83246 0.83947 0.84570 0.85322 0.87014 0.87654 0.88677 0.89374 0.89523 0.90710 0.92180 0.92460 0.93864 0.94930 0.96044 0.96864 0.97838 0.98292 0.99980 1.01296 1.01479 1.03168 1.04740 1.05649 1.06353 1.07900 1.08268 1.09460 1.11335 1.11894 1.13212 1.14422 1.16200 1.18464 1.18941 1.20419 1.21130 1.21854 1.23144 1.23522 1.24842 1.25570 1.27189 1.27389 1.28040 1.28501 1.29041 1.31139 1.31302 1.31835 1.33792 1.35919 1.37232 1.38191 1.38723 1.39302 1.39861 1.43572 1.45421 1.47461 1.48167 1.48587 1.50609 1.51154 1.52098 1.53027 1.54011 1.54286 1.55560 1.56006 1.56750 1.57675 1.57843 1.58462 1.58924 1.59368 1.59586 1.60201 1.61405 1.61782 1.62691 1.63188 1.63754 1.64681 1.65102 1.65940 1.66508 1.66990 1.68206 1.68883 1.69425 1.69912 1.70469 1.71470 1.72450 1.72942 1.74350 1.75049 1.75317 1.76816 1.77735 1.78081 1.78611 1.79876 1.81039 1.82157 1.83344 1.83915 1.84293 1.85669 1.86539 1.86846 1.87917 1.88799 1.89821 1.90370 1.91017 1.92748 1.94289 1.94913 1.98348 1.98496 2.00359 2.01872 2.03150 2.04302 2.06212 2.06610 2.07356 2.08088 2.10221 2.11656 2.12914 2.14443 2.15126 2.16306 2.17839 2.19126 2.19765 2.21858 2.24498 2.27880 2.30278 2.31461 2.32038 2.34490 2.35183 2.35468 2.38114 2.44575 2.46021 2.47443 2.47692 2.48361 2.49175 2.49622 2.50768 2.51408 2.51655 2.53017 2.54327 2.55177 2.57777 2.58763 2.59192 2.59778 2.60511 2.61307 2.61631 2.62165 2.62265 2.63763 2.65010 2.65325 2.67080 2.67899 2.68609 2.68986 2.70364 2.71162 2.72666 2.74110 2.77528 2.78083 2.80050 2.80091 2.82028 2.83044 2.84605 2.85206 2.86254 2.87378 2.88763 2.90307 2.91042 2.91476 2.92914 2.93224 2.93962 2.94727 2.95672 2.97288 2.98002 3.00420 3.01580 3.05621 3.08631 3.10466 3.12846 3.13011 3.14402 3.20734 3.22642 3.24417 3.27948 3.28906 3.31330 3.33500 3.33930 3.37024 3.41952 3.43799 3.44732 3.58346 3.59707 3.65247 3.77748 3.78732 3.81189 3.81580 3.81954 3.82560 3.82682 3.82727 3.83059 3.83205 3.84286 3.85938 3.88424 3.93830 3.99435 4.00526 4.01159 4.03797 4.13499 4.16972 4.23577 4.24290 4.25078 4.84359 4.92270 5.09084 5.10335 5.11744 5.14829 5.17214 5.17784 5.20955 5.21712 5.24644 5.42508 5.44681 5.54008 5.66475 5.80910 5.90521 7.19090 7.93933 7.99238 13.94287 13.99780 14.05780 17.34671 17.35572 17.36732 17.44667 17.47100 17.52210 23.82606 23.83116 23.86229 23.87649 23.88584 23.88875 23.96141 23.98832 23.99145 24.02120 35.54539 49.91897 49.92763 49.93926 50.01323 50.02568 163.33035 189.13251 189.18898 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 0.258060 -0.225764 -0.295562 0.020687 0.034856 0.043551 -0.348520 -0.279334 0.203725 -0.393703 -0.166054 -0.079831 -0.191990 -0.305841 -0.414341 -0.652427 -0.543628 -0.065914 -0.484437 0.260056 0.276395 0.215918 0.201872 0.211537 0.215700 0.206709 0.188973 0.197358 0.169743 0.176750 0.171452 0.171440 0.167723 0.169165 0.193552 0.193238 0.171519 0.164152 0.163213 -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 0.258060 -0.225764 -0.295562 0.020687 0.034856 0.043551 -0.348520 -0.279334 0.203725 0.142748 -0.166054 0.337959 0.235247 0.287199 -0.414341 -0.134480 -0.035300 0.320875 0.014448 0.00000 -2.62361243e+00 1.27874806e+00 -6.03199042e-01 2.96970948e+02 1.96129789e+00 2.97909974e+02 -6.09887212e+00 -1.30963765e+01 2.91803340e+02 -4.8295 -2.5907 -0.0018 0.0007 0.0008 12.5848 18.8393 28.0247 39.6953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2011 27.7359 39.6402 52.6453 60.2728 73.4391 78.8367 81.0759 89.4520 92.1495 120.2518 130.8811 138.5161 160.5744 171.2400 191.1195 198.0868 220.8003 228.4337 254.6193 259.9154 268.4384 287.3632 300.3127 321.0045 332.9071 351.8804 369.3729 381.2382 401.7972 417.5445 463.8458 476.2037 478.9166 549.4192 601.6994 626.6281 692.5105 756.9203 777.0094 786.6387 797.4136 799.3299 825.2155 827.3416 844.6217 869.1024 908.9721 935.8941 970.3083 976.1637 1005.6056 1023.9441 1040.6432 1082.7049 1109.8526 1116.3254 1119.9898 1144.1009 1168.2295 1169.3909 1172.3527 1189.8415 1200.4916 1264.7634 1308.0115 1311.1488 1318.1220 1324.5436 1353.3407 1393.3400 1395.0184 1395.2241 1414.2882 1417.5801 1420.7421 1461.4323 1462.5635 1463.0278 1466.2542 1471.7833 1476.6228 1477.1298 1478.5467 1482.4765 1498.1178 1502.2990 1504.4218 1511.0970 1648.2049 1716.8852 3037.5613 3038.2044 3038.3388 3051.0169 3055.9338 3078.7106 3086.8673 3096.7478 3099.8316 3103.1266 3106.2729 3107.9008 3109.5560 3111.5116 3122.3579 3124.6460 3147.8536 3148.7997 3189.6744 3207.1507 3.9864 2.1216 4.5097 2.8215 4.7568 3.6913 2.9973 4.1688 5.4070 4.3262 4.7592 4.4457 4.7202 2.1236 4.8824 1.3817 1.6864 2.9849 2.8825 2.2695 1.5380 1.7601 3.9389 2.6814 4.0970 3.3207 6.5739 4.1214 6.1615 4.0547 3.1724 6.2452 4.9235 6.3498 4.3064 5.1221 15.0045 5.5374 4.1379 3.7884 6.4188 4.0048 2.1466 1.0923 1.1297 2.4709 3.2185 2.0331 8.7206 2.8133 2.4997 2.3688 3.3760 5.3712 2.0387 2.0046 2.0514 2.0526 1.4579 1.5129 2.4312 1.5408 1.5333 1.8338 1.3745 1.1168 2.9930 1.0911 1.1255 2.9465 1.2076 1.2476 1.2206 1.3233 1.3016 1.2892 1.1040 1.0372 1.0376 1.0392 1.1796 1.0547 1.0560 1.0624 1.0756 1.0965 1.0697 1.0831 1.0820 10.2246 10.9265 1.0351 1.0350 1.0353 1.0572 1.0575 1.0342 1.0631 1.1077 1.1062 1.0680 1.0987 1.1022 1.1026 1.1031 1.1064 1.1064 1.1098 1.1053 1.1038 1.0982 0.0008 0.0010 0.0042 0.0046 0.0102 0.0117 0.0110 0.0161 0.0255 0.0216 0.0405 0.0449 0.0534 0.0323 0.0844 0.0297 0.0390 0.0857 0.0886 0.0867 0.0612 0.0747 0.1916 0.1425 0.2487 0.2168 0.4796 0.3313 0.5276 0.3857 0.3259 0.7917 0.6578 0.8581 0.7659 1.0926 3.4713 1.5646 1.3968 1.3476 2.3402 1.5004 0.8081 0.4382 0.4556 1.0385 1.4324 0.9897 4.5004 1.5606 1.4034 1.4113 2.0855 3.4271 1.4081 1.4548 1.5062 1.5170 1.1244 1.2165 1.9588 1.2477 1.2790 1.5571 1.2954 1.1258 3.0315 1.1169 1.1634 3.1796 1.3813 1.4305 1.4000 1.5595 1.5410 1.5332 1.3892 1.3073 1.3086 1.3164 1.5054 1.3550 1.3575 1.3684 1.3928 1.4500 1.4224 1.4443 1.4557 16.3650 18.9765 5.6271 5.6288 5.6312 5.7980 5.8187 5.7753 5.9687 6.2590 6.2624 6.0592 6.2463 6.2726 6.2813 6.2923 6.3552 6.3648 6.4793 6.4571 6.6163 6.6555 0.5484 1.3075 1.7822 0.2837 2.0578 8.2359 1.2156 3.9202 4.9807 3.1531 7.8443 2.5763 3.1405 7.1198 3.1437 1.4266 3.3820 7.6785 1.9399 12.4528 3.4088 2.5250 19.1595 2.0880 2.8567 37.5886 24.8880 18.1189 41.5562 3.3375 3.0710 4.9592 14.3737 98.6942 36.2268 16.5352 379.3472 30.0416 14.2432 35.2208 193.0373 143.5049 51.1142 1.4491 9.1855 7.5437 40.6270 14.7749 1004.8342 108.1536 29.6300 264.0187 125.4721 36.5445 252.9019 38.8089 2.3836 24.3293 190.6761 5.8717 620.0749 23.4712 70.6190 185.5386 21.7814 4.0974 393.3437 2.4814 55.7412 472.1114 0.4885 38.1029 18.3256 14.1623 26.2249 20.4493 48.7846 14.6129 15.1316 16.9213 39.8746 1.7377 4.3253 11.9471 12.3109 42.3604 92.3170 10.4619 14.1001 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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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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:-1.6494,.0693,1.9508;-3.5883,-1.0091,-.5385;-1.7362,-.6192,-.0572;-.9403,.4311,-.9763;-.6498,-1.7938,-.2036;2.1518,.4554,-1.3262;.4679,2.4936,2.2412;2.2883,-.814,.5315;1.653,1.4152,.6521;.1788,.1361,2.2597;.7865,1.4233,1.7305;-1.4267,1.7926,-1.2195;-.7915,-3.087,.4708;2.0052,2.7336,.0837;2.0541,.2412,-.0211;-.7876,2.2759,-2.4997;.4067,-3.9204,.0826;2.5872,-.6678,-2.1615;4.0953,-.7972,-2.1566;.6339,-.7751,1.8948;.2632,.1666,3.3465;-1.1391,2.4025,-.361;-2.5158,1.7725,-1.2983;-1.7289,-3.5439,.1469;-.8298,-2.9119,1.5486;1.1408,3.1859,-.4025;2.8098,2.608,-.6327;2.3436,3.3804,.8907;.301,2.2438,-2.4278;-1.0938,3.3093,-2.6836;-1.1062,1.6625,-3.3457;.3312,-4.899,.5641;1.3332,-3.4424,.4065;.4414,-4.0682,-.9993;2.2044,-.407,-3.1466;2.0878,-1.5702,-1.8089;4.3848,-1.6056,-2.8336;4.5634,.1272,-2.5031;4.4687,-1.0335,-1.1584; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Mecarbam CONF1063 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2199.5483904309 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 -0.0517975612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.334466 0.000000 2.124562 1.952937 0.000000 3.033476 3.045956 1.606651 0.000000 3.018592 3.059845 1.606675 2.373172 0.000000 5.033652 5.976185 4.228701 3.111997 3.764130 0.000000 3.231809 6.037201 4.453074 4.072956 5.060433 4.440252 0.000000 4.277819 5.976399 4.071972 3.774639 3.183251 2.254177 4.144405 0.000000 3.795292 5.896267 4.016030 3.216432 4.041430 2.254707 2.256644 2.321058 0.000000 1.855357 4.830371 3.099342 3.436784 3.237157 4.105312 2.375208 2.887692 2.528598 0.000000 2.795630 5.495795 3.705637 3.360572 4.019168 3.484920 1.227913 2.949236 1.383461 1.518588 0.000000 3.615320 3.603611 2.695079 1.466045 3.807635 3.821694 4.007128 4.864301 3.623494 4.174529 3.706410 0.000000 3.590060 3.627435 2.694691 3.807062 1.465353 4.943847 5.988597 3.828287 5.126280 3.811851 4.941645 5.203009 0.000000 4.892917 6.758833 5.025811 3.885995 5.256344 2.683210 2.659933 3.586910 1.478238 3.849344 2.431893 3.789652 6.469236 0.000000 4.199314 5.802413 3.886909 3.148845 3.389107 1.326174 3.564683 1.213954 1.411505 2.954636 2.464217 3.994871 4.406465 2.495071 0.000000 5.041780 4.741528 3.904779 2.397347 4.674809 3.651218 4.909145 5.310069 4.078115 5.307073 4.593471 1.510313 6.130661 3.831848 4.284702 0.000000 4.861601 4.982136 3.938221 4.676726 2.391758 4.917124 6.767708 3.659482 5.508744 4.609405 5.604871 6.139656 1.510299 6.843303 4.477028 6.818288 0.000000 5.950053 6.394339 4.808520 3.880171 3.947065 1.465912 5.819710 2.713522 3.623247 5.098364 4.771059 4.801288 4.919055 4.116986 2.385732 4.490992 4.513271 0.000000 7.115016 7.855017 6.200433 5.315962 5.227198 2.456758 6.582360 3.239120 4.329938 5.976079 5.566735 6.170713 6.002304 4.674878 3.131307 5.779630 5.326738 1.513656 0.000000 2.435114 4.878798 3.074427 3.489493 2.662525 3.767367 3.291173 2.143986 2.716681 1.081934 2.209782 4.531901 3.066686 4.179866 2.592390 5.535439 3.637067 4.503317 5.328713 0.000000 2.369713 5.595480 4.024976 4.495017 4.156956 5.048202 2.584221 3.603618 3.278750 1.090475 2.112857 5.133016 4.468599 4.502128 3.814905 6.303285 5.232316 6.036116 6.774781 1.769683 0.000000 3.323988 4.203429 3.095018 2.074653 4.227640 3.943701 3.059768 4.784234 3.129982 3.706970 3.006901 1.091605 5.563006 3.192769 3.870799 2.171093 6.524170 5.153009 6.392246 4.281266 4.550938 0.000000 3.769386 3.076459 2.804999 2.094037 4.171168 4.850000 4.685124 5.754765 4.616343 4.753757 4.494572 1.092170 5.451358 4.824217 4.986008 2.164220 6.546507 5.721972 7.144713 5.158173 5.645854 1.780657 0.000000 4.039225 3.217469 2.931826 4.205284 2.085690 5.764124 6.757439 4.872234 6.023747 4.652506 5.788618 5.516942 1.091964 7.304419 5.354152 6.462266 2.169554 5.677091 6.839029 4.037870 5.289058 5.997077 5.565182 0.000000 3.117762 3.947892 2.942230 4.190871 2.086362 5.337959 5.601968 3.893349 5.068701 3.288282 4.630199 5.490992 1.092698 6.484927 4.552271 6.580591 2.166908 5.520577 6.515950 2.613034 3.728792 5.655476 5.735024 1.781269 0.000000 4.799647 6.323043 4.782768 3.499865 5.295609 3.054673 2.814402 4.264732 2.123607 4.160993 2.789646 3.033275 6.621626 1.089988 3.106557 2.990848 7.160556 4.476322 5.260346 4.606933 4.892915 2.411094 4.021339 7.336704 6.698708 0.000000 5.744960 7.350383 5.604640 4.349739 5.615094 2.355306 3.709018 3.652050 2.100403 4.625864 3.329029 4.353958 6.827940 1.084688 2.558677 4.066561 6.993331 3.621850 3.945914 4.750606 5.317844 3.963556 5.431697 7.684657 6.962340 1.781160 0.000000 5.294481 7.516494 5.791365 4.792507 6.077063 3.675194 2.475551 4.210061 2.096616 4.133506 2.638217 4.603169 7.199503 1.088165 3.281712 4.745443 7.596451 5.075769 5.459580 4.604276 4.548286 3.827841 5.566975 8.067505 7.077834 1.776765 1.770548 0.000000 5.263560 5.410844 4.238654 2.633104 4.706715 2.799547 4.678664 4.696501 3.464156 5.141038 4.266282 2.156007 6.165445 3.074454 3.588322 1.091364 6.656601 3.711491 4.870118 5.282938 6.136662 2.524014 3.071204 6.651809 6.608442 2.386445 3.106339 4.059212 0.000000 5.681904 5.428866 4.768984 3.349913 5.691129 4.530010 5.230414 6.227079 4.717921 6.010379 5.155283 2.134148 7.138206 4.194371 5.139158 1.093359 7.884895 5.444231 6.638340 6.374049 6.933913 2.493703 2.510586 7.441835 7.528876 3.195617 4.464925 4.959450 1.773712 0.000000 5.557537 4.602025 4.051758 2.675352 4.693284 4.018727 5.863546 5.717375 4.863779 5.949911 5.422873 2.154104 6.101005 4.752756 4.802128 1.092430 6.723903 4.524830 5.875363 6.035914 6.992693 3.075164 2.488137 6.300176 6.704891 4.004025 4.856863 5.727071 1.777750 1.774943 0.000000 5.525366 5.631141 4.793455 5.692143 3.345762 5.963089 7.581668 4.529812 6.451726 5.315135 6.445104 7.144899 2.133687 7.828810 5.452825 7.881535 1.093288 5.515570 6.196447 4.343846 5.779895 7.505291 7.488848 2.500930 2.503240 8.182659 7.995738 8.526752 7.744169 8.941728 7.772147 0.000000 4.859315 5.570961 4.196081 4.699571 2.650030 4.343502 6.273023 2.799425 4.874371 4.191981 5.072184 6.137337 2.155229 6.220886 3.777836 6.756009 1.091668 3.983169 4.603928 3.133445 4.776359 6.392522 6.701996 3.074823 2.502941 6.680304 6.314152 6.914226 6.436778 7.811844 6.788985 1.774977 0.000000 5.494762 5.080208 4.186231 4.706728 2.645048 4.847212 7.318268 4.042810 5.853402 5.325903 6.142194 6.155224 2.154914 7.062743 4.704094 6.633924 1.092453 4.185403 5.038841 4.388218 6.070455 6.691338 6.553413 2.509728 3.073240 7.312090 7.093313 7.916526 6.473087 7.721420 6.382885 1.773855 1.778506 0.000000 6.408039 6.381299 5.011775 3.911808 4.327961 2.015066 6.360601 3.701588 4.249099 5.798831 5.398827 4.662325 5.407759 4.509833 3.195573 4.070463 5.099369 1.088599 2.169742 5.293169 6.801307 5.179956 5.517916 6.013206 6.125897 4.644450 3.971980 5.537525 3.341636 4.990358 3.909350 6.120195 4.753707 4.596037 0.000000 5.548886 5.843531 4.312257 3.723992 3.181405 2.083380 5.961683 2.467809 3.893400 4.807212 4.814792 4.899760 3.973415 4.702361 2.545356 4.851564 3.453553 1.089993 2.179152 4.057483 5.737927 5.318966 5.712050 4.720991 4.646029 5.049340 4.400302 5.644682 4.257038 5.890427 4.797273 4.449459 2.997115 3.099316 1.776558 0.000000 7.880823 8.318298 6.793209 5.996223 5.683272 3.392054 7.609078 4.043059 5.360768 6.831187 6.553847 6.922896 6.317279 5.744744 4.093015 6.475405 5.448648 2.136004 1.093429 6.092288 7.636832 7.258883 7.834991 7.072358 6.935613 6.276327 5.007876 6.549578 5.626711 7.361620 6.410465 6.230810 4.815040 4.997981 2.507704 2.515468 0.000000 7.644543 8.461721 6.798792 5.719611 6.012905 2.703359 6.699265 3.907779 4.481538 6.473648 5.819614 6.348381 6.917360 4.475424 3.531202 5.766236 6.351881 2.157312 1.092523 5.966196 7.260151 6.502555 7.367050 7.751921 7.398559 5.047996 3.567586 5.198898 4.759587 6.493206 5.933923 7.251334 5.625114 6.070691 2.502828 3.080865 1.773025 0.000000 6.950796 8.080809 6.315384 5.606709 5.261973 2.759086 6.324750 2.767311 4.147478 5.608334 5.285770 6.537999 5.877134 4.669306 2.957714 6.354446 5.135528 2.163288 1.091658 4.908491 6.278470 6.624802 7.528324 6.812936 6.239390 5.426692 4.035896 5.310056 5.451734 7.219860 6.567476 5.918458 4.252413 5.045164 3.077717 2.525863 1.772213 1.778854 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:1.9149,-1.0135,1.4288;3.5382,.1338,-1.2484;1.7915,.1015,-.3755;.5521,-.4664,-1.2255;1.094,1.5044,-.0197;-2.4132,.3493,-.7501;-.7183,-2.8444,1.8274;-1.7892,1.1209,1.2739;-1.8292,-1.1558,.8238;.2509,-.7063,2.1896;-.8036,-1.6375,1.6177;.5552,-1.8035,-1.8266;1.7447,2.5193,.8134;-2.6622,-2.1689,.1421;-1.994,.2082,.5001;-.4439,-1.7892,-2.9592;.793,3.6881,.9084;-2.6579,1.7135,-1.2275;-4.0268,2.2011,-.804;.0207,.3489,2.1255;.3836,-.9796,3.2369;.281,-2.5154,-1.0458;1.5621,-2.0307,-2.1836;2.689,2.7989,.3417;1.9475,2.0826,1.7942;-2.0873,-2.6854,-.6265;-3.5219,-1.6803,-.3037;-3.0053,-2.8905,.8809;-1.4362,-1.5114,-2.5995;-.5002,-2.789,-3.3982;-.1371,-1.0846,-3.7356;1.2499,4.4709,1.5197;-.1474,3.3861,1.3735;.5847,4.0992,-.0821;-2.5773,1.6158,-2.3088;-1.8538,2.353,-.8633;-4.196,3.1956,-1.2258;-4.8069,1.5319,-1.1746;-4.1031,2.2702,.2828; 0.3438315 0.2510181 0.2195008 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= 1.06D-05 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= 571 571 571 571 571 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.19770010175 -1962.19770010 1 1.957207662975e+03 -9.032759383325e+03 2.913844979358e+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. PT258.300S 2024-09-20T12:48:03.000 -88.87266 -88.81887 -77.19857 -19.18291 -19.16637 -19.16524 -19.12900 -19.12265 -14.38094 -10.35247 -10.30954 -10.23306 -10.23205 -10.22942 -10.22043 -10.20168 -10.16053 -10.16035 -10.15960 -7.95884 -7.90673 -6.68076 -5.92262 -5.91891 -5.91274 -5.87109 -5.86347 -5.86324 -4.84277 -4.84268 -4.84082 -1.13786 -1.08926 -1.07365 -1.04565 -1.04415 -0.95680 -0.81998 -0.78911 -0.77888 -0.75964 -0.74449 -0.72217 -0.69561 -0.67045 -0.65286 -0.62353 -0.62096 -0.57286 -0.55865 -0.53544 -0.52903 -0.52086 -0.51162 -0.49922 -0.48826 -0.47989 -0.47096 -0.46913 -0.46093 -0.44585 -0.44304 -0.42937 -0.42605 -0.41842 -0.41413 -0.40812 -0.39628 -0.39362 -0.38899 -0.38607 -0.38093 -0.37950 -0.36908 -0.36174 -0.35550 -0.34963 -0.34442 -0.32467 -0.31740 -0.31472 -0.30784 -0.29921 -0.28743 -0.27836 -0.25751 -0.25239 -0.05026 -0.02029 -0.00570 0.00497 0.01106 0.01201 0.01592 0.01729 0.02567 0.02838 0.03533 0.03673 0.03846 0.04001 0.05071 0.05212 0.05742 0.06034 0.06300 0.06345 0.06615 0.07402 0.07969 0.08237 0.08357 0.08557 0.08886 0.09202 0.09478 0.09614 0.09821 0.10289 0.10712 0.11042 0.11391 0.11873 0.12234 0.12569 0.12749 0.13015 0.13192 0.13604 0.13911 0.14327 0.14688 0.15161 0.15576 0.15854 0.16032 0.16525 0.16778 0.16909 0.17253 0.17516 0.18441 0.18612 0.18953 0.19129 0.19369 0.19709 0.20203 0.20451 0.20744 0.21099 0.21217 0.21352 0.21754 0.22201 0.22626 0.22749 0.22862 0.23381 0.23574 0.24075 0.24518 0.24657 0.25310 0.25779 0.26075 0.26441 0.26452 0.26806 0.27033 0.27528 0.28180 0.28760 0.29305 0.29951 0.30152 0.30340 0.31072 0.31667 0.32447 0.32627 0.32962 0.33258 0.33580 0.34216 0.34276 0.34667 0.34915 0.35110 0.35500 0.36230 0.36850 0.37032 0.37491 0.37962 0.38314 0.38705 0.39334 0.39617 0.40067 0.40658 0.41331 0.41371 0.42688 0.42780 0.42848 0.43791 0.44325 0.45161 0.45632 0.45875 0.47109 0.48526 0.48677 0.49798 0.50234 0.52247 0.53229 0.53579 0.54108 0.54583 0.55621 0.55930 0.57120 0.57690 0.58232 0.58584 0.58658 0.59631 0.60322 0.61285 0.61440 0.63007 0.63206 0.63923 0.64377 0.65261 0.65740 0.66025 0.66496 0.66973 0.67306 0.67972 0.68478 0.69494 0.70073 0.70252 0.70441 0.71017 0.72554 0.72786 0.73123 0.73466 0.74368 0.74595 0.75005 0.75308 0.76210 0.77146 0.77995 0.78974 0.80444 0.80619 0.81243 0.82347 0.83246 0.83947 0.84570 0.85322 0.87014 0.87654 0.88677 0.89374 0.89523 0.90710 0.92180 0.92460 0.93864 0.94930 0.96044 0.96864 0.97838 0.98292 0.99980 1.01296 1.01479 1.03168 1.04740 1.05649 1.06353 1.07900 1.08268 1.09460 1.11335 1.11894 1.13212 1.14422 1.16200 1.18464 1.18941 1.20419 1.21130 1.21854 1.23144 1.23522 1.24842 1.25570 1.27189 1.27389 1.28040 1.28501 1.29041 1.31139 1.31302 1.31835 1.33792 1.35919 1.37232 1.38191 1.38723 1.39302 1.39861 1.43572 1.45421 1.47461 1.48167 1.48587 1.50609 1.51154 1.52098 1.53027 1.54011 1.54286 1.55560 1.56006 1.56750 1.57675 1.57843 1.58462 1.58924 1.59368 1.59586 1.60201 1.61405 1.61782 1.62691 1.63188 1.63754 1.64681 1.65102 1.65940 1.66508 1.66990 1.68206 1.68883 1.69425 1.69912 1.70469 1.71470 1.72450 1.72942 1.74350 1.75049 1.75317 1.76816 1.77735 1.78081 1.78611 1.79876 1.81039 1.82157 1.83344 1.83915 1.84293 1.85669 1.86539 1.86846 1.87917 1.88799 1.89821 1.90370 1.91017 1.92748 1.94289 1.94913 1.98348 1.98496 2.00359 2.01872 2.03150 2.04302 2.06212 2.06610 2.07356 2.08088 2.10221 2.11656 2.12914 2.14443 2.15126 2.16306 2.17839 2.19126 2.19765 2.21858 2.24498 2.27880 2.30278 2.31461 2.32038 2.34490 2.35183 2.35468 2.38114 2.44575 2.46021 2.47443 2.47692 2.48361 2.49175 2.49622 2.50768 2.51408 2.51655 2.53017 2.54327 2.55177 2.57777 2.58763 2.59192 2.59778 2.60511 2.61307 2.61631 2.62165 2.62265 2.63763 2.65010 2.65325 2.67080 2.67899 2.68609 2.68986 2.70364 2.71162 2.72666 2.74110 2.77528 2.78083 2.80050 2.80091 2.82028 2.83044 2.84605 2.85206 2.86254 2.87378 2.88763 2.90307 2.91042 2.91476 2.92914 2.93224 2.93962 2.94727 2.95672 2.97288 2.98002 3.00420 3.01580 3.05621 3.08631 3.10466 3.12846 3.13011 3.14402 3.20734 3.22642 3.24417 3.27948 3.28906 3.31330 3.33500 3.33930 3.37024 3.41952 3.43799 3.44732 3.58346 3.59707 3.65247 3.77748 3.78732 3.81189 3.81580 3.81954 3.82560 3.82682 3.82727 3.83059 3.83205 3.84286 3.85938 3.88424 3.93830 3.99435 4.00526 4.01159 4.03797 4.13499 4.16972 4.23577 4.24290 4.25078 4.84359 4.92270 5.09084 5.10335 5.11744 5.14829 5.17214 5.17784 5.20955 5.21712 5.24644 5.42508 5.44681 5.54008 5.66475 5.80910 5.90521 7.19090 7.93933 7.99238 13.94287 13.99780 14.05780 17.34671 17.35572 17.36732 17.44667 17.47100 17.52210 23.82606 23.83116 23.86229 23.87649 23.88584 23.88875 23.96141 23.98832 23.99145 24.02120 35.54539 49.91897 49.92763 49.93926 50.01323 50.02568 163.33035 189.13251 189.18898 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 0.258061 -0.225764 -0.295562 0.020686 0.034856 0.043551 -0.348520 -0.279334 0.203724 -0.393703 -0.166054 -0.079831 -0.191990 -0.305841 -0.414341 -0.652427 -0.543628 -0.065914 -0.484437 0.260056 0.276395 0.215918 0.201872 0.211537 0.215700 0.206709 0.188973 0.197358 0.169743 0.176750 0.171452 0.171440 0.167723 0.169165 0.193551 0.193238 0.171519 0.164152 0.163213 -0.00000 -6.6686 3.2503 -1.5332 7.5753 -142.6978 -134.9200 -134.0366 4.1177 14.2862 11.5074 -5.4797 2.2982 3.1815 4.1177 14.2862 11.5074 -146.1307 75.7110 3.5966 -8.1022 11.8729 3.0117 -12.7268 5.7331 -42.5439 20.1875 -3965.9355 -2533.6561 -1649.6974 20.2903 107.0279 30.2690 146.4658 57.3097 27.5784 -984.2148 -963.6713 -723.2679 -19.4078 66.9260 -13.4536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF1063 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.1977001 RMSD=1.299e-09 Dipole=2.6027883,-0.3187808,-1.4164242 Quadrupole=-8.7918093,6.9046621,1.8871472,-0.6933747,-5.302792,-10.7272074 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.6493992842 0.0692503531 1.9508157432 0 -3.588307875 -1.0090896223 -0.5384569799 0 -1.7361827493 -0.6191847642 -0.0572402468 0 -0.9403227976 0.4311474029 -0.9763356859 0 -0.6498143178 -1.7938225882 -0.2036414136 0 2.151845507 0.4554356182 -1.3262333549 0 0.4679220783 2.4935517318 2.2411640321 0 2.2882859593 -0.8139519179 0.5315483758 0 1.6530031631 1.4152188894 0.652068483 0 0.1788454475 0.1360730063 2.259692217 0 0.7865178771 1.4232570867 1.7305408394 0 -1.4266865242 1.792620236 -1.2195049878 0 -0.7915284208 -3.0870183483 0.4707629743 0 2.0051593677 2.7336140024 0.0837316731 0 2.0541272769 0.2412283899 -0.0211266132 0 -0.7875621892 2.2759229177 -2.4997325468 0 0.4067256676 -3.9203927805 0.0825913515 0 2.5871957365 -0.6678194583 -2.1614978628 0 4.0953054 -0.7971879113 -2.1566288102 0 0.6339457469 -0.7751265692 1.8947522831 0 0.2632473846 0.166619318 3.3464665053 0 -1.1390891841 2.4024591517 -0.3610266081 0 -2.5158252976 1.7724657169 -1.2982815076 0 -1.7289427232 -3.5438882112 0.1468650841 0 -0.8298052613 -2.9118509224 1.5486493928 0 1.1407953353 3.1859020568 -0.4024609407 0 2.8097950591 2.6080241779 -0.6327427394 0 2.3436014362 3.3803948756 0.890723005 0 0.3009563086 2.2437671118 -2.4278430534 0 -1.0937851511 3.3093009014 -2.6835551744 0 -1.1062248977 1.6625214789 -3.3456613693 0 0.3311917332 -4.8990375378 0.5640766389 0 1.3332192876 -3.442447558 0.406500283 0 0.4413707951 -4.0681511582 -0.999268646 0 2.2044310796 -0.4070126117 -3.1466473288 0 2.0877672559 -1.5702392647 -1.8089438134 0 4.384808989 -1.6055682946 -2.833605079 0 4.5633684041 0.127200598 -2.5030804966 0 4.4686504252 -1.0334537752 -1.1583754282 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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:-1.6494,.0693,1.9508;-3.5883,-1.0091,-.5385;-1.7362,-.6192,-.0572;-.9403,.4311,-.9763;-.6498,-1.7938,-.2036;2.1518,.4554,-1.3262;.4679,2.4936,2.2412;2.2883,-.814,.5315;1.653,1.4152,.6521;.1788,.1361,2.2597;.7865,1.4233,1.7305;-1.4267,1.7926,-1.2195;-.7915,-3.087,.4708;2.0052,2.7336,.0837;2.0541,.2412,-.0211;-.7876,2.2759,-2.4997;.4067,-3.9204,.0826;2.5872,-.6678,-2.1615;4.0953,-.7972,-2.1566;.6339,-.7751,1.8948;.2632,.1666,3.3465;-1.1391,2.4025,-.361;-2.5158,1.7725,-1.2983;-1.7289,-3.5439,.1469;-.8298,-2.9119,1.5486;1.1408,3.1859,-.4025;2.8098,2.608,-.6327;2.3436,3.3804,.8907;.301,2.2438,-2.4278;-1.0938,3.3093,-2.6836;-1.1062,1.6625,-3.3457;.3312,-4.899,.5641;1.3332,-3.4424,.4065;.4414,-4.0682,-.9993;2.2044,-.407,-3.1466;2.0878,-1.5702,-1.8089;4.3848,-1.6056,-2.8336;4.5634,.1272,-2.5031;4.4687,-1.0335,-1.1584; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Mecarbam CONF1063 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2199.5483904309 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 -0.0517975612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.334466 0.000000 2.124562 1.952937 0.000000 3.033476 3.045956 1.606651 0.000000 3.018592 3.059845 1.606675 2.373172 0.000000 5.033652 5.976185 4.228701 3.111997 3.764130 0.000000 3.231809 6.037201 4.453074 4.072956 5.060433 4.440252 0.000000 4.277819 5.976399 4.071972 3.774639 3.183251 2.254177 4.144405 0.000000 3.795292 5.896267 4.016030 3.216432 4.041430 2.254707 2.256644 2.321058 0.000000 1.855357 4.830371 3.099342 3.436784 3.237157 4.105312 2.375208 2.887692 2.528598 0.000000 2.795630 5.495795 3.705637 3.360572 4.019168 3.484920 1.227913 2.949236 1.383461 1.518588 0.000000 3.615320 3.603611 2.695079 1.466045 3.807635 3.821694 4.007128 4.864301 3.623494 4.174529 3.706410 0.000000 3.590060 3.627435 2.694691 3.807062 1.465353 4.943847 5.988597 3.828287 5.126280 3.811851 4.941645 5.203009 0.000000 4.892917 6.758833 5.025811 3.885995 5.256344 2.683210 2.659933 3.586910 1.478238 3.849344 2.431893 3.789652 6.469236 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5.048202 2.584221 3.603618 3.278750 1.090475 2.112857 5.133016 4.468599 4.502128 3.814905 6.303285 5.232316 6.036116 6.774781 1.769683 0.000000 3.323988 4.203429 3.095018 2.074653 4.227640 3.943701 3.059768 4.784234 3.129982 3.706970 3.006901 1.091605 5.563006 3.192769 3.870799 2.171093 6.524170 5.153009 6.392246 4.281266 4.550938 0.000000 3.769386 3.076459 2.804999 2.094037 4.171168 4.850000 4.685124 5.754765 4.616343 4.753757 4.494572 1.092170 5.451358 4.824217 4.986008 2.164220 6.546507 5.721972 7.144713 5.158173 5.645854 1.780657 0.000000 4.039225 3.217469 2.931826 4.205284 2.085690 5.764124 6.757439 4.872234 6.023747 4.652506 5.788618 5.516942 1.091964 7.304419 5.354152 6.462266 2.169554 5.677091 6.839029 4.037870 5.289058 5.997077 5.565182 0.000000 3.117762 3.947892 2.942230 4.190871 2.086362 5.337959 5.601968 3.893349 5.068701 3.288282 4.630199 5.490992 1.092698 6.484927 4.552271 6.580591 2.166908 5.520577 6.515950 2.613034 3.728792 5.655476 5.735024 1.781269 0.000000 4.799647 6.323043 4.782768 3.499865 5.295609 3.054673 2.814402 4.264732 2.123607 4.160993 2.789646 3.033275 6.621626 1.089988 3.106557 2.990848 7.160556 4.476322 5.260346 4.606933 4.892915 2.411094 4.021339 7.336704 6.698708 0.000000 5.744960 7.350383 5.604640 4.349739 5.615094 2.355306 3.709018 3.652050 2.100403 4.625864 3.329029 4.353958 6.827940 1.084688 2.558677 4.066561 6.993331 3.621850 3.945914 4.750606 5.317844 3.963556 5.431697 7.684657 6.962340 1.781160 0.000000 5.294481 7.516494 5.791365 4.792507 6.077063 3.675194 2.475551 4.210061 2.096616 4.133506 2.638217 4.603169 7.199503 1.088165 3.281712 4.745443 7.596451 5.075769 5.459580 4.604276 4.548286 3.827841 5.566975 8.067505 7.077834 1.776765 1.770548 0.000000 5.263560 5.410844 4.238654 2.633104 4.706715 2.799547 4.678664 4.696501 3.464156 5.141038 4.266282 2.156007 6.165445 3.074454 3.588322 1.091364 6.656601 3.711491 4.870118 5.282938 6.136662 2.524014 3.071204 6.651809 6.608442 2.386445 3.106339 4.059212 0.000000 5.681904 5.428866 4.768984 3.349913 5.691129 4.530010 5.230414 6.227079 4.717921 6.010379 5.155283 2.134148 7.138206 4.194371 5.139158 1.093359 7.884895 5.444231 6.638340 6.374049 6.933913 2.493703 2.510586 7.441835 7.528876 3.195617 4.464925 4.959450 1.773712 0.000000 5.557537 4.602025 4.051758 2.675352 4.693284 4.018727 5.863546 5.717375 4.863779 5.949911 5.422873 2.154104 6.101005 4.752756 4.802128 1.092430 6.723903 4.524830 5.875363 6.035914 6.992693 3.075164 2.488137 6.300176 6.704891 4.004025 4.856863 5.727071 1.777750 1.774943 0.000000 5.525366 5.631141 4.793455 5.692143 3.345762 5.963089 7.581668 4.529812 6.451726 5.315135 6.445104 7.144899 2.133687 7.828810 5.452825 7.881535 1.093288 5.515570 6.196447 4.343846 5.779895 7.505291 7.488848 2.500930 2.503240 8.182659 7.995738 8.526752 7.744169 8.941728 7.772147 0.000000 4.859315 5.570961 4.196081 4.699571 2.650030 4.343502 6.273023 2.799425 4.874371 4.191981 5.072184 6.137337 2.155229 6.220886 3.777836 6.756009 1.091668 3.983169 4.603928 3.133445 4.776359 6.392522 6.701996 3.074823 2.502941 6.680304 6.314152 6.914226 6.436778 7.811844 6.788985 1.774977 0.000000 5.494762 5.080208 4.186231 4.706728 2.645048 4.847212 7.318268 4.042810 5.853402 5.325903 6.142194 6.155224 2.154914 7.062743 4.704094 6.633924 1.092453 4.185403 5.038841 4.388218 6.070455 6.691338 6.553413 2.509728 3.073240 7.312090 7.093313 7.916526 6.473087 7.721420 6.382885 1.773855 1.778506 0.000000 6.408039 6.381299 5.011775 3.911808 4.327961 2.015066 6.360601 3.701588 4.249099 5.798831 5.398827 4.662325 5.407759 4.509833 3.195573 4.070463 5.099369 1.088599 2.169742 5.293169 6.801307 5.179956 5.517916 6.013206 6.125897 4.644450 3.971980 5.537525 3.341636 4.990358 3.909350 6.120195 4.753707 4.596037 0.000000 5.548886 5.843531 4.312257 3.723992 3.181405 2.083380 5.961683 2.467809 3.893400 4.807212 4.814792 4.899760 3.973415 4.702361 2.545356 4.851564 3.453553 1.089993 2.179152 4.057483 5.737927 5.318966 5.712050 4.720991 4.646029 5.049340 4.400302 5.644682 4.257038 5.890427 4.797273 4.449459 2.997115 3.099316 1.776558 0.000000 7.880823 8.318298 6.793209 5.996223 5.683272 3.392054 7.609078 4.043059 5.360768 6.831187 6.553847 6.922896 6.317279 5.744744 4.093015 6.475405 5.448648 2.136004 1.093429 6.092288 7.636832 7.258883 7.834991 7.072358 6.935613 6.276327 5.007876 6.549578 5.626711 7.361620 6.410465 6.230810 4.815040 4.997981 2.507704 2.515468 0.000000 7.644543 8.461721 6.798792 5.719611 6.012905 2.703359 6.699265 3.907779 4.481538 6.473648 5.819614 6.348381 6.917360 4.475424 3.531202 5.766236 6.351881 2.157312 1.092523 5.966196 7.260151 6.502555 7.367050 7.751921 7.398559 5.047996 3.567586 5.198898 4.759587 6.493206 5.933923 7.251334 5.625114 6.070691 2.502828 3.080865 1.773025 0.000000 6.950796 8.080809 6.315384 5.606709 5.261973 2.759086 6.324750 2.767311 4.147478 5.608334 5.285770 6.537999 5.877134 4.669306 2.957714 6.354446 5.135528 2.163288 1.091658 4.908491 6.278470 6.624802 7.528324 6.812936 6.239390 5.426692 4.035896 5.310056 5.451734 7.219860 6.567476 5.918458 4.252413 5.045164 3.077717 2.525863 1.772213 1.778854 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:1.9149,-1.0135,1.4288;3.5382,.1338,-1.2484;1.7915,.1015,-.3755;.5521,-.4664,-1.2255;1.094,1.5044,-.0197;-2.4132,.3493,-.7501;-.7183,-2.8444,1.8274;-1.7892,1.1209,1.2739;-1.8292,-1.1558,.8238;.2509,-.7063,2.1896;-.8036,-1.6375,1.6177;.5552,-1.8035,-1.8266;1.7447,2.5193,.8134;-2.6622,-2.1689,.1421;-1.994,.2082,.5001;-.4439,-1.7892,-2.9592;.793,3.6881,.9084;-2.6579,1.7135,-1.2275;-4.0268,2.2011,-.804;.0207,.3489,2.1255;.3836,-.9796,3.2369;.281,-2.5154,-1.0458;1.5621,-2.0307,-2.1836;2.689,2.7989,.3417;1.9475,2.0826,1.7942;-2.0873,-2.6854,-.6265;-3.5219,-1.6803,-.3037;-3.0053,-2.8905,.8809;-1.4362,-1.5114,-2.5995;-.5002,-2.789,-3.3982;-.1371,-1.0846,-3.7356;1.2499,4.4709,1.5197;-.1474,3.3861,1.3735;.5847,4.0992,-.0821;-2.5773,1.6158,-2.3088;-1.8538,2.353,-.8633;-4.196,3.1956,-1.2258;-4.8069,1.5319,-1.1746;-4.1031,2.2702,.2828; 0.3438315 0.2510181 0.2195008 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= 1.06D-05 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= 571 571 571 571 571 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.19770010175 -1962.19770010 1 1.957207662975e+03 -9.032759383325e+03 2.913844979358e+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 4.6906 264.33 0.0084 0.000 83 88 0.10056 85 88 -0.23651 86 88 -0.10820 87 88 0.63825 -1962.02532474 2 Singlet-A 5.0316 246.41 0.0396 0.000 86 88 0.68850 87 88 0.12309 3 Singlet-A 5.1181 242.25 0.0022 0.000 82 88 0.10983 83 88 -0.44363 85 88 0.45645 87 88 0.23690 4 Singlet-A 5.2306 237.04 0.0029 0.000 83 88 0.13557 87 89 0.66885 5 Singlet-A 5.4525 227.39 0.0092 0.000 84 88 0.11217 86 89 0.66340 87 89 0.12541 6 Singlet-A 5.5140 224.86 0.0141 0.000 83 88 0.38521 84 88 -0.36268 85 88 0.38191 86 89 0.17823 7 Singlet-A 5.6582 219.12 0.1074 0.000 81 88 0.14827 82 88 -0.18067 83 88 0.25448 84 88 0.50941 85 88 0.26342 8 Singlet-A 5.8329 212.56 0.0306 0.000 85 89 -0.37079 87 90 0.54472 9 Singlet-A 5.9941 206.84 0.0196 0.000 81 88 -0.12009 82 88 0.15916 85 89 0.35464 86 90 0.26539 86 93 0.21063 86 94 -0.12825 87 90 0.27163 87 93 0.22705 87 94 -0.12924 10 Singlet-A 6.0170 206.06 0.0672 0.000 80 88 -0.19085 81 88 -0.29231 82 88 0.42636 83 88 0.12790 84 88 0.23414 85 89 -0.24237 PT10073.500S 2024-09-20T13:09:09.000 -88.87266 -88.81887 -77.19857 -19.18291 -19.16637 -19.16524 -19.12900 -19.12265 -14.38094 -10.35247 -10.30954 -10.23306 -10.23205 -10.22942 -10.22043 -10.20168 -10.16053 -10.16035 -10.15960 -7.95884 -7.90673 -6.68076 -5.92262 -5.91891 -5.91274 -5.87109 -5.86347 -5.86324 -4.84277 -4.84268 -4.84082 -1.13786 -1.08926 -1.07365 -1.04565 -1.04415 -0.95680 -0.81998 -0.78911 -0.77888 -0.75964 -0.74449 -0.72217 -0.69561 -0.67045 -0.65286 -0.62353 -0.62096 -0.57286 -0.55865 -0.53544 -0.52903 -0.52086 -0.51162 -0.49922 -0.48826 -0.47989 -0.47096 -0.46913 -0.46093 -0.44585 -0.44304 -0.42937 -0.42605 -0.41842 -0.41413 -0.40812 -0.39628 -0.39362 -0.38899 -0.38607 -0.38093 -0.37950 -0.36908 -0.36174 -0.35550 -0.34963 -0.34442 -0.32467 -0.31740 -0.31472 -0.30784 -0.29921 -0.28743 -0.27836 -0.25751 -0.25239 -0.05026 -0.02029 -0.00570 0.00497 0.01106 0.01201 0.01592 0.01729 0.02567 0.02838 0.03533 0.03673 0.03846 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0.58232 0.58584 0.58658 0.59631 0.60322 0.61285 0.61440 0.63007 0.63206 0.63923 0.64377 0.65261 0.65740 0.66025 0.66496 0.66973 0.67306 0.67972 0.68478 0.69494 0.70073 0.70252 0.70441 0.71017 0.72554 0.72786 0.73123 0.73466 0.74368 0.74595 0.75005 0.75308 0.76210 0.77146 0.77995 0.78974 0.80444 0.80619 0.81243 0.82347 0.83246 0.83947 0.84570 0.85322 0.87014 0.87654 0.88677 0.89374 0.89523 0.90710 0.92180 0.92460 0.93864 0.94930 0.96044 0.96864 0.97838 0.98292 0.99980 1.01296 1.01479 1.03168 1.04740 1.05649 1.06353 1.07900 1.08268 1.09460 1.11335 1.11894 1.13212 1.14422 1.16200 1.18464 1.18941 1.20419 1.21130 1.21854 1.23144 1.23522 1.24842 1.25570 1.27189 1.27389 1.28040 1.28501 1.29041 1.31139 1.31302 1.31835 1.33792 1.35919 1.37232 1.38191 1.38723 1.39302 1.39861 1.43572 1.45421 1.47461 1.48167 1.48587 1.50609 1.51154 1.52098 1.53027 1.54011 1.54286 1.55560 1.56006 1.56750 1.57675 1.57843 1.58462 1.58924 1.59368 1.59586 1.60201 1.61405 1.61782 1.62691 1.63188 1.63754 1.64681 1.65102 1.65940 1.66508 1.66990 1.68206 1.68883 1.69425 1.69912 1.70469 1.71470 1.72450 1.72942 1.74350 1.75049 1.75317 1.76816 1.77735 1.78081 1.78611 1.79876 1.81039 1.82157 1.83344 1.83915 1.84293 1.85669 1.86539 1.86846 1.87917 1.88799 1.89821 1.90370 1.91017 1.92748 1.94289 1.94913 1.98348 1.98496 2.00359 2.01872 2.03150 2.04302 2.06212 2.06610 2.07356 2.08088 2.10221 2.11656 2.12914 2.14443 2.15126 2.16306 2.17839 2.19126 2.19765 2.21858 2.24498 2.27880 2.30278 2.31461 2.32038 2.34490 2.35183 2.35468 2.38114 2.44575 2.46021 2.47443 2.47692 2.48361 2.49175 2.49622 2.50768 2.51408 2.51655 2.53017 2.54327 2.55177 2.57777 2.58763 2.59192 2.59778 2.60511 2.61307 2.61631 2.62165 2.62265 2.63763 2.65010 2.65325 2.67080 2.67899 2.68609 2.68986 2.70364 2.71162 2.72666 2.74110 2.77528 2.78083 2.80050 2.80091 2.82028 2.83044 2.84605 2.85206 2.86254 2.87378 2.88763 2.90307 2.91042 2.91476 2.92914 2.93224 2.93962 2.94727 2.95672 2.97288 2.98002 3.00420 3.01580 3.05621 3.08631 3.10466 3.12846 3.13011 3.14402 3.20734 3.22642 3.24417 3.27948 3.28906 3.31330 3.33500 3.33930 3.37024 3.41952 3.43799 3.44732 3.58346 3.59707 3.65247 3.77748 3.78732 3.81189 3.81580 3.81954 3.82560 3.82682 3.82727 3.83059 3.83205 3.84286 3.85938 3.88424 3.93830 3.99435 4.00526 4.01159 4.03797 4.13499 4.16972 4.23577 4.24290 4.25078 4.84359 4.92270 5.09084 5.10335 5.11744 5.14829 5.17214 5.17784 5.20955 5.21712 5.24644 5.42508 5.44681 5.54008 5.66475 5.80910 5.90521 7.19090 7.93933 7.99238 13.94287 13.99780 14.05780 17.34671 17.35572 17.36732 17.44667 17.47100 17.52210 23.82606 23.83116 23.86229 23.87649 23.88584 23.88875 23.96141 23.98832 23.99145 24.02120 35.54539 49.91897 49.92763 49.93926 50.01323 50.02568 163.33035 189.13251 189.18898 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 0.258061 -0.225764 -0.295562 0.020686 0.034856 0.043551 -0.348520 -0.279334 0.203724 -0.393703 -0.166054 -0.079831 -0.191990 -0.305841 -0.414341 -0.652427 -0.543628 -0.065914 -0.484437 0.260056 0.276395 0.215918 0.201872 0.211537 0.215700 0.206709 0.188973 0.197358 0.169743 0.176750 0.171452 0.171440 0.167723 0.169165 0.193551 0.193238 0.171519 0.164152 0.163213 -0.00000 -6.6686 3.2503 -1.5332 7.5753 -142.6978 -134.9200 -134.0366 4.1177 14.2862 11.5074 -5.4797 2.2982 3.1815 4.1177 14.2862 11.5074 -146.1307 75.7110 3.5966 -8.1022 11.8729 3.0117 -12.7268 5.7331 -42.5439 20.1875 -3965.9355 -2533.6561 -1649.6974 20.2903 107.0279 30.2690 146.4658 57.3097 27.5784 -984.2148 -963.6713 -723.2679 -19.4078 66.9260 -13.4536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF1063 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.1977001 RMSD=1.290e-09 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.6493992842 0.0692503531 1.9508157432 0 -3.588307875 -1.0090896223 -0.5384569799 0 -1.7361827493 -0.6191847642 -0.0572402468 0 -0.9403227976 0.4311474029 -0.9763356859 0 -0.6498143178 -1.7938225882 -0.2036414136 0 2.151845507 0.4554356182 -1.3262333549 0 0.4679220783 2.4935517318 2.2411640321 0 2.2882859593 -0.8139519179 0.5315483758 0 1.6530031631 1.4152188894 0.652068483 0 0.1788454475 0.1360730063 2.259692217 0 0.7865178771 1.4232570867 1.7305408394 0 -1.4266865242 1.792620236 -1.2195049878 0 -0.7915284208 -3.0870183483 0.4707629743 0 2.0051593677 2.7336140024 0.0837316731 0 2.0541272769 0.2412283899 -0.0211266132 0 -0.7875621892 2.2759229177 -2.4997325468 0 0.4067256676 -3.9203927805 0.0825913515 0 2.5871957365 -0.6678194583 -2.1614978628 0 4.0953054 -0.7971879113 -2.1566288102 0 0.6339457469 -0.7751265692 1.8947522831 0 0.2632473846 0.166619318 3.3464665053 0 -1.1390891841 2.4024591517 -0.3610266081 0 -2.5158252976 1.7724657169 -1.2982815076 0 -1.7289427232 -3.5438882112 0.1468650841 0 -0.8298052613 -2.9118509224 1.5486493928 0 1.1407953353 3.1859020568 -0.4024609407 0 2.8097950591 2.6080241779 -0.6327427394 0 2.3436014362 3.3803948756 0.890723005 0 0.3009563086 2.2437671118 -2.4278430534 0 -1.0937851511 3.3093009014 -2.6835551744 0 -1.1062248977 1.6625214789 -3.3456613693 0 0.3311917332 -4.8990375378 0.5640766389 0 1.3332192876 -3.442447558 0.406500283 0 0.4413707951 -4.0681511582 -0.999268646 0 2.2044310796 -0.4070126117 -3.1466473288 0 2.0877672559 -1.5702392647 -1.8089438134 0 4.384808989 -1.6055682946 -2.833605079 0 4.5633684041 0.127200598 -2.5030804966 0 4.4686504252 -1.0334537752 -1.1583754282 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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:-1.6494,.0693,1.9508;-3.5883,-1.0091,-.5385;-1.7362,-.6192,-.0572;-.9403,.4311,-.9763;-.6498,-1.7938,-.2036;2.1518,.4554,-1.3262;.4679,2.4936,2.2412;2.2883,-.814,.5315;1.653,1.4152,.6521;.1788,.1361,2.2597;.7865,1.4233,1.7305;-1.4267,1.7926,-1.2195;-.7915,-3.087,.4708;2.0052,2.7336,.0837;2.0541,.2412,-.0211;-.7876,2.2759,-2.4997;.4067,-3.9204,.0826;2.5872,-.6678,-2.1615;4.0953,-.7972,-2.1566;.6339,-.7751,1.8948;.2632,.1666,3.3465;-1.1391,2.4025,-.361;-2.5158,1.7725,-1.2983;-1.7289,-3.5439,.1469;-.8298,-2.9119,1.5486;1.1408,3.1859,-.4025;2.8098,2.608,-.6327;2.3436,3.3804,.8907;.301,2.2438,-2.4278;-1.0938,3.3093,-2.6836;-1.1062,1.6625,-3.3457;.3312,-4.899,.5641;1.3332,-3.4424,.4065;.4414,-4.0682,-.9993;2.2044,-.407,-3.1466;2.0878,-1.5702,-1.8089;4.3848,-1.6056,-2.8336;4.5634,.1272,-2.5031;4.4687,-1.0335,-1.1584; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Mecarbam CONF1063 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 2199.5483904309 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 -0.0517975612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.334466 0.000000 2.124562 1.952937 0.000000 3.033476 3.045956 1.606651 0.000000 3.018592 3.059845 1.606675 2.373172 0.000000 5.033652 5.976185 4.228701 3.111997 3.764130 0.000000 3.231809 6.037201 4.453074 4.072956 5.060433 4.440252 0.000000 4.277819 5.976399 4.071972 3.774639 3.183251 2.254177 4.144405 0.000000 3.795292 5.896267 4.016030 3.216432 4.041430 2.254707 2.256644 2.321058 0.000000 1.855357 4.830371 3.099342 3.436784 3.237157 4.105312 2.375208 2.887692 2.528598 0.000000 2.795630 5.495795 3.705637 3.360572 4.019168 3.484920 1.227913 2.949236 1.383461 1.518588 0.000000 3.615320 3.603611 2.695079 1.466045 3.807635 3.821694 4.007128 4.864301 3.623494 4.174529 3.706410 0.000000 3.590060 3.627435 2.694691 3.807062 1.465353 4.943847 5.988597 3.828287 5.126280 3.811851 4.941645 5.203009 0.000000 4.892917 6.758833 5.025811 3.885995 5.256344 2.683210 2.659933 3.586910 1.478238 3.849344 2.431893 3.789652 6.469236 0.000000 4.199314 5.802413 3.886909 3.148845 3.389107 1.326174 3.564683 1.213954 1.411505 2.954636 2.464217 3.994871 4.406465 2.495071 0.000000 5.041780 4.741528 3.904779 2.397347 4.674809 3.651218 4.909145 5.310069 4.078115 5.307073 4.593471 1.510313 6.130661 3.831848 4.284702 0.000000 4.861601 4.982136 3.938221 4.676726 2.391758 4.917124 6.767708 3.659482 5.508744 4.609405 5.604871 6.139656 1.510299 6.843303 4.477028 6.818288 0.000000 5.950053 6.394339 4.808520 3.880171 3.947065 1.465912 5.819710 2.713522 3.623247 5.098364 4.771059 4.801288 4.919055 4.116986 2.385732 4.490992 4.513271 0.000000 7.115016 7.855017 6.200433 5.315962 5.227198 2.456758 6.582360 3.239120 4.329938 5.976079 5.566735 6.170713 6.002304 4.674878 3.131307 5.779630 5.326738 1.513656 0.000000 2.435114 4.878798 3.074427 3.489493 2.662525 3.767367 3.291173 2.143986 2.716681 1.081934 2.209782 4.531901 3.066686 4.179866 2.592390 5.535439 3.637067 4.503317 5.328713 0.000000 2.369713 5.595480 4.024976 4.495017 4.156956 5.048202 2.584221 3.603618 3.278750 1.090475 2.112857 5.133016 4.468599 4.502128 3.814905 6.303285 5.232316 6.036116 6.774781 1.769683 0.000000 3.323988 4.203429 3.095018 2.074653 4.227640 3.943701 3.059768 4.784234 3.129982 3.706970 3.006901 1.091605 5.563006 3.192769 3.870799 2.171093 6.524170 5.153009 6.392246 4.281266 4.550938 0.000000 3.769386 3.076459 2.804999 2.094037 4.171168 4.850000 4.685124 5.754765 4.616343 4.753757 4.494572 1.092170 5.451358 4.824217 4.986008 2.164220 6.546507 5.721972 7.144713 5.158173 5.645854 1.780657 0.000000 4.039225 3.217469 2.931826 4.205284 2.085690 5.764124 6.757439 4.872234 6.023747 4.652506 5.788618 5.516942 1.091964 7.304419 5.354152 6.462266 2.169554 5.677091 6.839029 4.037870 5.289058 5.997077 5.565182 0.000000 3.117762 3.947892 2.942230 4.190871 2.086362 5.337959 5.601968 3.893349 5.068701 3.288282 4.630199 5.490992 1.092698 6.484927 4.552271 6.580591 2.166908 5.520577 6.515950 2.613034 3.728792 5.655476 5.735024 1.781269 0.000000 4.799647 6.323043 4.782768 3.499865 5.295609 3.054673 2.814402 4.264732 2.123607 4.160993 2.789646 3.033275 6.621626 1.089988 3.106557 2.990848 7.160556 4.476322 5.260346 4.606933 4.892915 2.411094 4.021339 7.336704 6.698708 0.000000 5.744960 7.350383 5.604640 4.349739 5.615094 2.355306 3.709018 3.652050 2.100403 4.625864 3.329029 4.353958 6.827940 1.084688 2.558677 4.066561 6.993331 3.621850 3.945914 4.750606 5.317844 3.963556 5.431697 7.684657 6.962340 1.781160 0.000000 5.294481 7.516494 5.791365 4.792507 6.077063 3.675194 2.475551 4.210061 2.096616 4.133506 2.638217 4.603169 7.199503 1.088165 3.281712 4.745443 7.596451 5.075769 5.459580 4.604276 4.548286 3.827841 5.566975 8.067505 7.077834 1.776765 1.770548 0.000000 5.263560 5.410844 4.238654 2.633104 4.706715 2.799547 4.678664 4.696501 3.464156 5.141038 4.266282 2.156007 6.165445 3.074454 3.588322 1.091364 6.656601 3.711491 4.870118 5.282938 6.136662 2.524014 3.071204 6.651809 6.608442 2.386445 3.106339 4.059212 0.000000 5.681904 5.428866 4.768984 3.349913 5.691129 4.530010 5.230414 6.227079 4.717921 6.010379 5.155283 2.134148 7.138206 4.194371 5.139158 1.093359 7.884895 5.444231 6.638340 6.374049 6.933913 2.493703 2.510586 7.441835 7.528876 3.195617 4.464925 4.959450 1.773712 0.000000 5.557537 4.602025 4.051758 2.675352 4.693284 4.018727 5.863546 5.717375 4.863779 5.949911 5.422873 2.154104 6.101005 4.752756 4.802128 1.092430 6.723903 4.524830 5.875363 6.035914 6.992693 3.075164 2.488137 6.300176 6.704891 4.004025 4.856863 5.727071 1.777750 1.774943 0.000000 5.525366 5.631141 4.793455 5.692143 3.345762 5.963089 7.581668 4.529812 6.451726 5.315135 6.445104 7.144899 2.133687 7.828810 5.452825 7.881535 1.093288 5.515570 6.196447 4.343846 5.779895 7.505291 7.488848 2.500930 2.503240 8.182659 7.995738 8.526752 7.744169 8.941728 7.772147 0.000000 4.859315 5.570961 4.196081 4.699571 2.650030 4.343502 6.273023 2.799425 4.874371 4.191981 5.072184 6.137337 2.155229 6.220886 3.777836 6.756009 1.091668 3.983169 4.603928 3.133445 4.776359 6.392522 6.701996 3.074823 2.502941 6.680304 6.314152 6.914226 6.436778 7.811844 6.788985 1.774977 0.000000 5.494762 5.080208 4.186231 4.706728 2.645048 4.847212 7.318268 4.042810 5.853402 5.325903 6.142194 6.155224 2.154914 7.062743 4.704094 6.633924 1.092453 4.185403 5.038841 4.388218 6.070455 6.691338 6.553413 2.509728 3.073240 7.312090 7.093313 7.916526 6.473087 7.721420 6.382885 1.773855 1.778506 0.000000 6.408039 6.381299 5.011775 3.911808 4.327961 2.015066 6.360601 3.701588 4.249099 5.798831 5.398827 4.662325 5.407759 4.509833 3.195573 4.070463 5.099369 1.088599 2.169742 5.293169 6.801307 5.179956 5.517916 6.013206 6.125897 4.644450 3.971980 5.537525 3.341636 4.990358 3.909350 6.120195 4.753707 4.596037 0.000000 5.548886 5.843531 4.312257 3.723992 3.181405 2.083380 5.961683 2.467809 3.893400 4.807212 4.814792 4.899760 3.973415 4.702361 2.545356 4.851564 3.453553 1.089993 2.179152 4.057483 5.737927 5.318966 5.712050 4.720991 4.646029 5.049340 4.400302 5.644682 4.257038 5.890427 4.797273 4.449459 2.997115 3.099316 1.776558 0.000000 7.880823 8.318298 6.793209 5.996223 5.683272 3.392054 7.609078 4.043059 5.360768 6.831187 6.553847 6.922896 6.317279 5.744744 4.093015 6.475405 5.448648 2.136004 1.093429 6.092288 7.636832 7.258883 7.834991 7.072358 6.935613 6.276327 5.007876 6.549578 5.626711 7.361620 6.410465 6.230810 4.815040 4.997981 2.507704 2.515468 0.000000 7.644543 8.461721 6.798792 5.719611 6.012905 2.703359 6.699265 3.907779 4.481538 6.473648 5.819614 6.348381 6.917360 4.475424 3.531202 5.766236 6.351881 2.157312 1.092523 5.966196 7.260151 6.502555 7.367050 7.751921 7.398559 5.047996 3.567586 5.198898 4.759587 6.493206 5.933923 7.251334 5.625114 6.070691 2.502828 3.080865 1.773025 0.000000 6.950796 8.080809 6.315384 5.606709 5.261973 2.759086 6.324750 2.767311 4.147478 5.608334 5.285770 6.537999 5.877134 4.669306 2.957714 6.354446 5.135528 2.163288 1.091658 4.908491 6.278470 6.624802 7.528324 6.812936 6.239390 5.426692 4.035896 5.310056 5.451734 7.219860 6.567476 5.918458 4.252413 5.045164 3.077717 2.525863 1.772213 1.778854 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:1.9149,-1.0135,1.4288;3.5382,.1338,-1.2484;1.7915,.1015,-.3755;.5521,-.4664,-1.2255;1.094,1.5044,-.0197;-2.4132,.3493,-.7501;-.7183,-2.8444,1.8274;-1.7892,1.1209,1.2739;-1.8292,-1.1558,.8238;.2509,-.7063,2.1896;-.8036,-1.6375,1.6177;.5552,-1.8035,-1.8266;1.7447,2.5193,.8134;-2.6622,-2.1689,.1421;-1.994,.2082,.5001;-.4439,-1.7892,-2.9592;.793,3.6881,.9084;-2.6579,1.7135,-1.2275;-4.0268,2.2011,-.804;.0207,.3489,2.1255;.3836,-.9796,3.2369;.281,-2.5154,-1.0458;1.5621,-2.0307,-2.1836;2.689,2.7989,.3417;1.9475,2.0826,1.7942;-2.0873,-2.6854,-.6265;-3.5219,-1.6803,-.3037;-3.0053,-2.8905,.8809;-1.4362,-1.5114,-2.5995;-.5002,-2.789,-3.3982;-.1371,-1.0846,-3.7356;1.2499,4.4709,1.5197;-.1474,3.3861,1.3735;.5847,4.0992,-.0821;-2.5773,1.6158,-2.3088;-1.8538,2.353,-.8633;-4.196,3.1956,-1.2258;-4.8069,1.5319,-1.1746;-4.1031,2.2702,.2828; 0.3438315 0.2510181 0.2195008 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= 6.19D-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 -1962.20297934587 -1962.29075927932 -0.087779933453 -1962.28738343261 0.003375846718 -1962.29318544055 -0.005802007940 -1962.29326823833 -0.000082797784 -1962.29327489745 -0.000006659116 -1962.29327645040 -0.000001552956 -1962.29327652639 -0.000000075991 -1962.29327653871 -0.000000012318 -1962.29327653943 -0.000000000722 -1962.29327653939 0.000000000041 -1962.29327654 11 1.956867737537e+03 -9.033107859622e+03 2.914437804656e+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. PT8908.900S 2024-09-20T13:27:48.000 -88.86967 -88.81551 -77.18471 -19.18187 -19.16381 -19.16264 -19.12666 -19.12088 -14.37902 -10.34829 -10.30607 -10.23015 -10.22919 -10.22745 -10.21699 -10.19979 -10.15915 -10.15856 -10.15788 -7.95485 -7.90283 -6.66317 -5.91823 -5.91484 -5.90968 -5.86621 -5.86017 -5.86001 -4.82557 -4.82544 -4.82351 -1.13354 -1.08118 -1.06936 -1.04099 -1.03825 -0.95378 -0.81437 -0.78475 -0.77682 -0.75756 -0.73887 -0.71815 -0.69289 -0.66639 -0.64915 -0.62117 -0.61882 -0.56934 -0.55710 -0.53306 -0.52464 -0.51864 -0.50966 -0.49564 -0.48608 -0.47765 -0.46930 -0.46677 -0.45948 -0.44362 -0.44109 -0.42737 -0.42415 -0.41697 -0.41177 -0.40683 -0.39470 -0.39257 -0.38770 -0.38488 -0.38012 -0.37880 -0.36706 -0.35954 -0.35332 -0.34888 -0.34239 -0.32361 -0.31616 -0.31316 -0.30583 -0.29773 -0.28668 -0.27661 -0.25617 -0.25129 -0.04874 -0.01674 -0.00585 0.00417 0.01069 0.01107 0.01492 0.01678 0.02419 0.02793 0.03430 0.03567 0.03698 0.03866 0.04905 0.05085 0.05585 0.05886 0.06107 0.06266 0.06402 0.07182 0.07799 0.08056 0.08166 0.08299 0.08625 0.09014 0.09152 0.09479 0.09594 0.09894 0.10522 0.10816 0.11118 0.11430 0.11905 0.12271 0.12384 0.12694 0.12847 0.13273 0.13482 0.13983 0.14333 0.14859 0.15064 0.15397 0.15535 0.16071 0.16300 0.16463 0.16658 0.17015 0.17843 0.18079 0.18298 0.18468 0.18735 0.19172 0.19501 0.19816 0.19991 0.20454 0.20561 0.20691 0.20783 0.21374 0.21913 0.22037 0.22252 0.22590 0.22743 0.22866 0.23092 0.23457 0.23810 0.23916 0.24678 0.24843 0.25196 0.25319 0.25751 0.25849 0.26356 0.26821 0.27140 0.27684 0.27789 0.28387 0.28546 0.29013 0.30077 0.30287 0.30538 0.31079 0.31362 0.31780 0.32272 0.32314 0.32339 0.32440 0.32971 0.33196 0.33357 0.33829 0.34329 0.34490 0.34578 0.34705 0.35193 0.35757 0.36017 0.36293 0.36385 0.36941 0.37284 0.37777 0.37905 0.38024 0.38310 0.38491 0.38913 0.39769 0.40011 0.40654 0.40779 0.41823 0.42216 0.42467 0.42973 0.43594 0.43993 0.44230 0.45095 0.45627 0.45844 0.46527 0.46895 0.47562 0.48171 0.48772 0.48921 0.49915 0.50089 0.50116 0.50800 0.51151 0.51423 0.51712 0.52331 0.52601 0.52768 0.53372 0.53994 0.54827 0.55030 0.55365 0.55942 0.56010 0.56387 0.57143 0.57444 0.57684 0.58147 0.58763 0.59767 0.59948 0.60469 0.60601 0.61598 0.61907 0.61978 0.62538 0.62715 0.62946 0.63555 0.63755 0.64211 0.64628 0.64869 0.65564 0.66002 0.66678 0.67144 0.68039 0.68372 0.68647 0.68790 0.69378 0.69843 0.70190 0.70313 0.70769 0.71305 0.72370 0.72566 0.72974 0.73342 0.73700 0.74093 0.75255 0.75448 0.76421 0.76905 0.77022 0.77991 0.78206 0.78560 0.79351 0.79699 0.80802 0.81210 0.81657 0.82690 0.83077 0.83565 0.84288 0.84943 0.86041 0.86425 0.86923 0.87254 0.88288 0.88820 0.89027 0.89937 0.90799 0.91296 0.91438 0.92775 0.93121 0.93570 0.94317 0.94508 0.94838 0.96020 0.96766 0.97498 0.97925 0.98691 0.99507 1.00031 1.00500 1.00888 1.01121 1.01562 1.02382 1.02864 1.03212 1.03603 1.04415 1.04722 1.04930 1.05086 1.05745 1.06779 1.07308 1.07939 1.08368 1.08935 1.09858 1.10169 1.10415 1.10791 1.11083 1.11587 1.12099 1.12249 1.13064 1.13500 1.13924 1.14136 1.14265 1.14919 1.15807 1.15900 1.16038 1.17065 1.17438 1.17582 1.17919 1.18558 1.19161 1.19399 1.19800 1.20015 1.20526 1.20901 1.21393 1.21792 1.22155 1.23226 1.23422 1.23805 1.24612 1.24870 1.25223 1.26057 1.26217 1.26820 1.27402 1.28364 1.28573 1.29175 1.29261 1.30144 1.30213 1.30657 1.31483 1.32170 1.32251 1.32898 1.33252 1.34129 1.34567 1.34829 1.34883 1.35705 1.35867 1.36540 1.36910 1.37146 1.37932 1.38486 1.39098 1.40013 1.40406 1.40627 1.41030 1.41540 1.42624 1.43054 1.43220 1.44506 1.45043 1.45088 1.45981 1.47104 1.47700 1.48466 1.48947 1.50297 1.50362 1.51017 1.51358 1.52247 1.53265 1.53804 1.54901 1.55368 1.55936 1.56081 1.57258 1.58080 1.58386 1.59246 1.60258 1.60680 1.62126 1.63044 1.63619 1.65045 1.65377 1.66523 1.67246 1.67622 1.69030 1.69206 1.69773 1.70574 1.71082 1.71490 1.72204 1.73116 1.74386 1.74750 1.75676 1.76451 1.77162 1.77872 1.78213 1.79509 1.80501 1.81229 1.82020 1.82172 1.83655 1.85404 1.86491 1.87439 1.88535 1.88725 1.90508 1.90897 1.91740 1.92870 1.93040 1.94893 1.95078 1.96230 1.96489 1.97701 1.98311 1.99578 2.00619 2.01521 2.01937 2.02258 2.03829 2.04435 2.04607 2.05165 2.06435 2.06662 2.07190 2.08945 2.09787 2.10843 2.11397 2.11551 2.13321 2.14907 2.15787 2.16363 2.17207 2.17871 2.18694 2.18958 2.20546 2.21193 2.23249 2.24064 2.24528 2.25929 2.26068 2.26834 2.28032 2.28541 2.29034 2.30673 2.30863 2.31173 2.32416 2.33416 2.34331 2.35480 2.37389 2.37797 2.39005 2.40614 2.41378 2.44112 2.45498 2.48483 2.49500 2.49703 2.51473 2.51951 2.53934 2.55600 2.58134 2.61175 2.62209 2.68553 2.69888 2.70635 2.71949 2.73907 2.75191 2.75589 2.76278 2.81271 2.82949 2.83904 2.84836 2.85548 2.87524 2.89291 2.90322 2.90892 2.91965 2.93319 2.94055 2.94424 2.95155 2.95879 2.96726 2.97627 2.98246 2.98936 2.99508 2.99816 3.01099 3.02529 3.02762 3.03532 3.04908 3.05886 3.06802 3.07174 3.08292 3.08988 3.09952 3.10700 3.11026 3.11455 3.13396 3.13847 3.14432 3.15115 3.16683 3.17120 3.18498 3.19833 3.20809 3.21530 3.21817 3.23083 3.24496 3.24753 3.25357 3.26237 3.27662 3.28013 3.28382 3.29694 3.31128 3.31658 3.32164 3.33413 3.33877 3.34568 3.35193 3.36544 3.37177 3.38229 3.39331 3.40672 3.41597 3.42839 3.45210 3.45453 3.47382 3.48361 3.49091 3.51507 3.53409 3.54381 3.55341 3.55981 3.58236 3.60383 3.61679 3.62164 3.63214 3.64851 3.66574 3.67103 3.67596 3.67887 3.69223 3.70852 3.71779 3.72707 3.73134 3.73658 3.76432 3.76659 3.78913 3.79715 3.81234 3.83957 3.84611 3.85368 3.86764 3.87041 3.88248 3.88826 3.91189 3.92510 3.94126 3.95207 3.95970 3.96908 3.97182 3.97887 4.00188 4.02614 4.06685 4.07618 4.09469 4.10509 4.10722 4.11443 4.11847 4.14541 4.15928 4.17329 4.20075 4.21208 4.22363 4.23940 4.26242 4.26590 4.28801 4.29059 4.30842 4.31337 4.31590 4.32435 4.33214 4.33717 4.34623 4.35266 4.35619 4.36326 4.36639 4.37486 4.38341 4.39102 4.40170 4.42531 4.43593 4.43850 4.45777 4.46185 4.46767 4.47394 4.49687 4.50626 4.50696 4.52040 4.53479 4.53597 4.54080 4.54746 4.56711 4.57218 4.58035 4.59903 4.60128 4.61548 4.62347 4.62851 4.63084 4.64055 4.65087 4.65554 4.67144 4.69021 4.69892 4.70156 4.70817 4.71283 4.72698 4.72811 4.73951 4.74365 4.76948 4.80025 4.80953 4.81991 4.83642 4.85272 4.87345 4.87444 4.90156 4.93817 4.94980 4.98404 4.99434 5.08451 5.11793 5.13797 5.13968 5.14503 5.17177 5.19119 5.21454 5.23160 5.24987 5.25619 5.27559 5.29130 5.29291 5.31420 5.32732 5.34646 5.35831 5.37953 5.43866 5.44206 5.46911 5.49428 5.51264 5.51357 5.53002 5.53239 5.54821 5.56284 5.56827 5.58348 5.59701 5.60311 5.60757 5.63091 5.63869 5.65459 5.66500 5.67771 5.68572 5.71715 5.72628 5.74616 5.76546 5.76608 5.77022 5.77880 5.79250 5.80318 5.81550 5.82907 5.84637 5.85352 5.85859 5.87009 5.89831 5.90886 5.91550 5.93283 5.99986 6.00508 6.09073 6.12644 6.17554 6.28122 6.28967 6.34977 6.37172 6.38135 6.45469 6.59669 6.64982 6.84602 7.07922 7.13954 7.16172 7.21878 7.22219 7.22955 7.23198 7.24033 7.25442 7.30599 7.31351 7.33356 7.36017 7.40081 7.42051 7.43209 7.43664 7.45432 7.45723 7.46539 7.48063 7.49883 7.64319 7.65615 7.68940 7.73830 7.74782 7.76215 7.76783 7.89133 7.89502 7.90833 7.93502 7.94321 7.95905 7.97487 7.98831 7.99665 8.06420 8.08716 8.15996 8.18724 8.19924 8.22805 8.24418 8.25437 8.27177 8.27838 8.28105 8.31973 8.33574 8.37459 8.40719 8.47772 8.50517 10.54903 10.63011 10.86974 11.27705 11.38253 14.22384 14.30935 14.34311 14.40324 14.42453 14.43655 14.44882 14.45340 14.45711 14.46354 14.47201 14.48313 14.50263 14.51821 14.54718 14.60473 14.66550 14.71373 14.75693 14.79473 14.80676 14.82153 14.87913 14.96100 14.97210 15.07833 15.12550 15.24126 17.46002 17.49338 17.55855 17.78646 17.83373 17.93160 24.24591 24.25688 24.27034 24.30124 24.36053 24.51156 24.51979 24.52488 25.06062 25.19778 36.10853 50.17504 50.18574 50.25664 50.44544 50.51955 164.14737 189.32913 189.40396 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 -0.573784 -0.750710 1.332257 -0.267681 -0.380796 -0.438554 -0.808343 -0.677462 -0.549679 -0.361034 0.956500 0.087873 0.016907 -0.237603 0.756282 -0.740625 -0.639609 0.049170 -0.510254 0.250420 0.192242 0.195930 0.181569 0.192775 0.197727 0.196594 0.191937 0.171381 0.206508 0.169025 0.167058 0.165874 0.187322 0.164217 0.173330 0.236516 0.163450 0.162031 0.171236 -0.00000 -6.7885 3.2072 -1.5970 7.6759 -142.1492 -134.6027 -133.4409 3.9352 14.3707 11.1597 -5.4183 2.1283 3.2900 3.9352 14.3707 11.1597 -143.9069 74.0013 3.7361 -7.5093 10.6859 3.3491 -12.4991 5.7548 -41.9851 19.6152 -3952.1284 -2534.3727 -1647.4262 19.1886 107.0280 28.4432 141.6343 56.6445 26.2052 -984.5437 -960.0459 -722.9673 -20.1015 65.3593 -13.5471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF1063 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2932765 RMSD=5.783e-09 Dipole=2.6361233,-0.2845041,-1.4456672 Quadrupole=-8.756108,6.6448175,2.1112905,-0.6843147,-5.4168965,-10.5574291 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.6493992842 0.0692503531 1.9508157432 0 -3.588307875 -1.0090896223 -0.5384569799 0 -1.7361827493 -0.6191847642 -0.0572402468 0 -0.9403227976 0.4311474029 -0.9763356859 0 -0.6498143178 -1.7938225882 -0.2036414136 0 2.151845507 0.4554356182 -1.3262333549 0 0.4679220783 2.4935517318 2.2411640321 0 2.2882859593 -0.8139519179 0.5315483758 0 1.6530031631 1.4152188894 0.652068483 0 0.1788454475 0.1360730063 2.259692217 0 0.7865178771 1.4232570867 1.7305408394 0 -1.4266865242 1.792620236 -1.2195049878 0 -0.7915284208 -3.0870183483 0.4707629743 0 2.0051593677 2.7336140024 0.0837316731 0 2.0541272769 0.2412283899 -0.0211266132 0 -0.7875621892 2.2759229177 -2.4997325468 0 0.4067256676 -3.9203927805 0.0825913515 0 2.5871957365 -0.6678194583 -2.1614978628 0 4.0953054 -0.7971879113 -2.1566288102 0 0.6339457469 -0.7751265692 1.8947522831 0 0.2632473846 0.166619318 3.3464665053 0 -1.1390891841 2.4024591517 -0.3610266081 0 -2.5158252976 1.7724657169 -1.2982815076 0 -1.7289427232 -3.5438882112 0.1468650841 0 -0.8298052613 -2.9118509224 1.5486493928 0 1.1407953353 3.1859020568 -0.4024609407 0 2.8097950591 2.6080241779 -0.6327427394 0 2.3436014362 3.3803948756 0.890723005 0 0.3009563086 2.2437671118 -2.4278430534 0 -1.0937851511 3.3093009014 -2.6835551744 0 -1.1062248977 1.6625214789 -3.3456613693 0 0.3311917332 -4.8990375378 0.5640766389 0 1.3332192876 -3.442447558 0.406500283 0 0.4413707951 -4.0681511582 -0.999268646 0 2.2044310796 -0.4070126117 -3.1466473288 0 2.0877672559 -1.5702392647 -1.8089438134 0 4.384808989 -1.6055682946 -2.833605079 0 4.5633684041 0.127200598 -2.5030804966 0 4.4686504252 -1.0334537752 -1.1583754282