Gaussian 16 GINC-CIBELES01 ALCAMI Optimization Famphur CONF1 octanol EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 85 85 538 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C10H16NO5PS2)] C1[X(C10H16NO5PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.21446099999986 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8191,-.0365,-.4683;2.7285,-.4353,1.837;3.1656,-.0754,.008;2.0161,.6602,-.8666;-4.4605,1.1227,-1.0637;-4.1758,-1.3651,-.9347;4.4018,.8806,-.281;3.4932,-1.3131,-.9362;-4.1305,.0104,1.1586;-2.0655,.1542,-.6342;-1.5157,1.43,-.6878;-1.2519,-.9713,-.6536;.6698,.4507,-.7581;-.1413,1.5774,-.741;.1231,-.8249,-.7194;-3.6285,-1.1196,1.9311;-3.9109,1.293,1.8149;4.6295,2.0668,.4884;4.4957,-2.2695,-.57;-2.1422,2.3119,-.6896;-1.6745,-1.9666,-.6328;.3008,2.5644,-.7814;.7486,-1.7066,-.7638;-2.5448,-1.0816,2.0846;-3.8912,-2.0641,1.4629;-4.1086,-1.0942,2.9081;-4.3704,2.1044,1.2573;-2.8497,1.5157,1.9699;-4.3919,1.253,2.7912;4.7162,1.8356,1.5508;3.8294,2.7932,.3371;5.5674,2.4908,.1359;4.3055,-2.6813,.4217;5.4895,-1.8213,-.593;4.4466,-3.0689,-1.3049; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490555/Gau-1840096.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490555/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Famphur CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 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 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 -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 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 3 4 7 8 13 18 19 16 17 11 12 14 20 15 21 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4525 1.4526 1.6571 1.7718 1.9147 1.6209 1.5892 1.5908 1.3668 1.4321 1.4332 1.458 1.4574 1.3902 1.3889 1.3832 1.0818 1.3844 1.0815 1.3884 1.3884 1.0823 1.0819 1.0952 1.0864 1.0889 1.0865 1.0954 1.0891 1.0908 1.0911 1.088 1.0905 1.0904 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 9 9 9 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 9 10 9 10 10 4 7 8 7 8 8 13 18 19 16 17 17 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.3381 107.2731 108.2265 107.1536 108.1438 105.955 116.0258 117.6674 117.8873 100.4048 100.3034 101.5358 125.8873 121.6214 120.7655 115.6953 116.0233 113.0522 119.5914 119.5942 120.7604 119.4839 121.2713 119.2447 119.7895 121.107 119.0973 116.875 122.0645 121.0128 119.6354 120.2964 120.064 119.3105 119.3412 121.3316 112.8344 111.2365 107.7869 109.2626 108.0382 107.4809 111.2457 112.8697 107.7483 109.3003 107.498 107.973 111.1151 111.1239 106.6081 109.5354 109.2506 109.1353 111.2468 110.9714 106.6379 109.4781 109.2156 109.2226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 4 4 15 15 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 19 19 19 14 15 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 176.7291 -47.3411 47.4596 -176.6106 -67.8306 68.0992 28.1892 -154.4644 158.7869 -23.8668 -86.5999 90.7464 -36.3024 -164.2569 91.8543 -41.5245 85.3436 -171.7665 -53.7471 179.3282 76.3577 134.997 -47.4918 57.0795 -65.161 176.0264 54.3168 -67.8357 173.3127 74.9575 -48.2491 -165.8378 -62.2565 174.537 56.9482 47.8302 -75.459 165.4214 -175.1034 61.6074 -57.5122 176.358 -3.6997 -0.9566 178.9856 -176.9548 3.9601 0.3598 -178.7253 0.8446 -179.9007 -179.0989 0.1559 0.3401 -178.1929 179.4436 0.9106 177.389 -1.8675 -0.15 -179.4065 -177.8568 0.6461 -0.4471 178.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 557 A 538 A 854 557 2012.1675238224 35 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= 538 RedAO= T EigKep= 3.39D-06 NBF= 538 NBsUse= 536 1.00D-06 EigRej= 9.87D-07 NBFU= 536 Berny optimization. local minimum Step number 37 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00391 0.00447 0.00572 0.00846 0.01051 0.01276 0.01489 0.01773 0.01936 0.01990 0.02171 0.02274 0.02291 0.02337 0.02412 0.02579 0.02958 0.03094 0.03247 0.07222 0.07312 0.07694 0.07809 0.10135 0.10220 0.10699 0.10720 0.11084 0.11825 0.13193 0.13555 0.14519 0.14596 0.15546 0.15657 0.15882 0.15961 0.15977 0.15990 0.16024 0.16043 0.16061 0.16122 0.16209 0.16259 0.16599 0.16735 0.17099 0.18967 0.20070 0.20682 0.20932 0.21552 0.21724 0.22206 0.22895 0.23436 0.24066 0.24714 0.26458 0.26851 0.27966 0.29767 0.31524 0.33780 0.33969 0.34269 0.34449 0.34704 0.34760 0.34779 0.34995 0.35064 0.35087 0.35170 0.35311 0.35525 0.35722 0.35813 0.35846 0.36278 0.36659 0.39345 0.40101 0.40640 0.43947 0.44355 0.44753 0.47473 0.48077 0.48306 0.49062 0.50175 0.52328 0.53578 0.55491 0.83760 0.94815 -1.69428232e-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 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 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 2.77384 2.77374 3.18064 3.38916 3.67282 3.07728 3.02122 3.02065 2.63288 2.74926 2.74929 2.78582 2.78602 2.63660 2.63708 2.62737 2.04514 2.62766 2.04533 2.62681 2.62964 2.04586 2.04562 2.07342 2.05642 2.06151 2.05652 2.07349 2.06166 2.06212 2.06284 2.05635 2.06209 2.06252 2.05641 2.08696 1.86131 1.88506 1.86178 1.88676 1.87198 2.02044 2.05606 2.05196 1.75168 1.75599 1.77696 2.15420 2.12604 2.12911 2.00573 2.00451 1.97114 2.07816 2.07886 2.12456 2.07722 2.10604 2.09990 2.07906 2.10621 2.09782 2.05817 2.09264 2.13153 2.07832 2.11586 2.08899 2.07566 2.11351 2.09401 1.95536 1.92494 1.87218 1.91884 1.89879 1.89194 1.92488 1.95560 1.87264 1.91837 1.89155 1.89901 1.92211 1.92284 1.84148 1.93071 1.92327 1.92159 1.92212 1.92392 1.84045 1.93046 1.92271 1.92233 3.09562 -0.85698 0.84678 -3.10582 -1.17149 1.15910 0.44763 -2.75385 2.72897 -0.47250 -1.55260 1.52911 -0.73824 -2.97114 1.49272 -0.84591 1.36335 -3.11749 -0.83765 -3.04778 1.43647 1.85316 -1.33163 1.12477 -1.00965 -3.08323 1.07965 -1.05517 -3.12959 1.29816 -0.84535 -2.90244 -1.04775 3.09193 1.03484 0.84243 -1.30060 2.89929 -3.09427 1.04588 -1.03741 3.07540 -0.07371 -0.00468 3.12939 -3.07940 0.07747 0.00066 -3.12566 0.00266 3.14034 -3.13144 0.00625 0.00526 -3.13172 3.13165 -0.00533 3.10074 -0.03701 0.00336 -3.13438 -3.10391 0.03312 -0.00738 3.12965 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 0.00002 -0.00007 -0.00003 0.00001 -0.00002 0.00013 0.00007 -0.00009 -0.00000 -0.00008 -0.00003 0.00005 0.00002 0.00001 -0.00005 -0.00005 0.00003 0.00006 0.00007 -0.00003 -0.00001 -0.00006 -0.00002 -0.00010 -0.00002 -0.00009 -0.00001 -0.00013 -0.00005 0.00077 0.00100 0.00087 0.00110 0.00085 0.00108 -0.00093 -0.00078 -0.00084 -0.00038 -0.00048 -0.00042 0.00142 0.00134 0.00140 -0.00366 -0.00371 0.00021 0.00023 0.00018 0.00016 0.00009 0.00010 0.00002 -0.00002 0.00003 -0.00009 -0.00013 -0.00007 -0.00035 -0.00048 -0.00043 -0.00033 -0.00047 -0.00042 0.00048 0.00008 0.00024 -0.00016 -0.00070 -0.00019 -0.00047 0.00004 0.00018 -0.00022 0.00058 0.00017 0.00028 0.00027 -0.00023 -0.00024 -0.00043 -0.00004 -0.00037 0.00003 0.00019 0.00020 0.00014 0.00015 -0.00005 -0.00006 -0.00011 -0.00001 0.00009 0.00003 0.00004 0.00005 0.00008 0.00004 0.00016 0.00003 0.00006 0.00008 0.00003 0.00011 0.00002 -0.00003 0.00001 0.00005 0.00007 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 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-0.00017 -0.00025 -0.00026 0.00019 0.00019 0.00041 0.00002 0.00038 -0.00001 -0.00018 -0.00018 -0.00016 -0.00015 -0.00000 -0.00001 -0.00008 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00004 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00022 -0.00019 -0.00021 -0.00018 -0.00022 -0.00019 -0.00045 -0.00044 -0.00044 -0.00043 -0.00043 -0.00042 -0.00005 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 -0.00027 -0.00028 -0.00030 0.00029 0.00026 0.00006 0.00006 0.00006 0.00014 0.00012 0.00013 0.00007 0.00004 0.00004 0.00005 0.00002 0.00001 0.00009 0.00008 0.00010 0.00014 0.00013 0.00015 0.00003 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 2.77384 2.77373 3.18057 3.38917 3.67282 3.07726 3.02121 3.02066 2.63286 2.74923 2.74929 2.78583 2.78605 2.63659 2.63709 2.62737 2.04514 2.62765 2.04533 2.62681 2.62964 2.04586 2.04562 2.07341 2.05642 2.06150 2.05652 2.07349 2.06165 2.06212 2.06284 2.05635 2.06209 2.06251 2.05641 2.08696 1.86128 1.88506 1.86179 1.88675 1.87199 2.02045 2.05604 2.05196 1.75170 1.75599 1.77696 2.15424 2.12605 2.12908 2.00577 2.00451 1.97114 2.07818 2.07884 2.12455 2.07723 2.10602 2.09991 2.07906 2.10622 2.09780 2.05818 2.09264 2.13153 2.07832 2.11586 2.08899 2.07566 2.11350 2.09402 1.95535 1.92493 1.87216 1.91887 1.89878 1.89196 1.92490 1.95560 1.87263 1.91837 1.89156 1.89901 1.92211 1.92284 1.84149 1.93070 1.92327 1.92158 1.92212 1.92393 1.84044 1.93046 1.92270 1.92232 3.09541 -0.85717 0.84657 -3.10600 -1.17170 1.15891 0.44718 -2.75428 2.72853 -0.47294 -1.55302 1.52870 -0.73829 -2.97118 1.49267 -0.84598 1.36329 -3.11754 -0.83792 -3.04805 1.43617 1.85345 -1.33137 1.12482 -1.00959 -3.08317 1.07979 -1.05505 -3.12947 1.29823 -0.84531 -2.90240 -1.04771 3.09194 1.03485 0.84252 -1.30052 2.89939 -3.09413 1.04601 -1.03726 3.07543 -0.07370 -0.00466 3.12939 -3.07944 0.07750 0.00063 -3.12561 0.00265 3.14033 -3.13143 0.00625 0.00529 -3.13170 3.13161 -0.00538 3.10072 -0.03702 0.00337 -3.13437 -3.10390 0.03315 -0.00740 3.12964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001392 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.471416e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 3 4 7 8 13 18 19 16 17 11 12 14 20 15 21 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4679 1.4678 1.6831 1.7935 1.9436 1.6284 1.5988 1.5985 1.3933 1.4548 1.4549 1.4742 1.4743 1.3952 1.3955 1.3903 1.0822 1.3905 1.0823 1.39 1.3915 1.0826 1.0825 1.0972 1.0882 1.0909 1.0883 1.0972 1.091 1.0912 1.0916 1.0882 1.0912 1.0914 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 9 9 9 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 9 10 9 10 10 4 7 8 7 8 8 13 18 19 16 17 17 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.5738 106.6451 108.0057 106.6723 108.1034 107.2564 115.7627 117.8034 117.5687 100.3641 100.6108 101.8124 123.4266 121.8131 121.9889 114.9196 114.8502 112.9382 119.0699 119.1097 121.7281 119.0161 120.6673 120.3152 119.1211 120.6767 120.1964 117.9246 119.8994 122.1276 119.0792 121.2299 119.6905 118.9265 121.0952 119.9778 112.0338 110.2908 107.2681 109.9416 108.7929 108.4002 110.2878 112.0478 107.2943 109.9144 108.378 108.8054 110.1286 110.1706 105.5093 110.6215 110.195 110.0992 110.1292 110.2324 105.4498 110.607 110.1631 110.1414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 4 4 15 15 4 4 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 19 19 19 14 15 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 177.3662 -49.1011 48.5169 -177.9504 -67.1214 66.4113 25.6474 -157.7837 156.3585 -27.0725 -88.9572 87.6117 -42.2982 -170.2337 85.5263 -48.4669 78.1143 -178.6188 -47.9939 -174.6246 82.3035 106.1782 -76.2966 64.4444 -57.8485 -176.6562 61.8595 -60.4568 -179.3126 74.379 -48.4349 -166.2974 -60.0318 177.1544 59.2918 48.2676 -74.519 166.1172 -177.2888 59.9247 -59.4392 176.2075 -4.2235 -0.268 179.3011 -176.4366 4.439 0.0375 -179.0869 0.1523 179.9284 -179.4183 0.3578 0.3013 -179.4343 179.4301 -0.3056 177.6593 -2.1203 0.1927 -179.587 -177.8408 1.8979 -0.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413903699 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8191,-.0365,-.4683;2.7285,-.4353,1.837;3.1657,-.0754,.0079;2.0161,.6602,-.8665;-4.4605,1.1227,-1.0637;-4.1758,-1.3651,-.9347;4.4018,.8806,-.281;3.4932,-1.3131,-.9362;-4.1305,.0104,1.1586;-2.0655,.1542,-.6343;-1.5157,1.43,-.6878;-1.2519,-.9713,-.6536;.6698,.4507,-.7581;-.1413,1.5774,-.741;.1231,-.825,-.7194;-3.6285,-1.1196,1.9311;-3.9109,1.293,1.8149;4.6295,2.0668,.4884;4.4957,-2.2695,-.57;-2.1422,2.3119,-.6896;-1.6745,-1.9666,-.6328;.3008,2.5644,-.7814;.7486,-1.7066,-.7638;-2.5448,-1.0816,2.0846;-3.8912,-2.0641,1.4629;-4.1086,-1.0942,2.9081;-4.3704,2.1044,1.2573;-2.8497,1.5157,1.9699;-4.3919,1.253,2.7912;4.7162,1.8356,1.5508;3.8294,2.7932,.3371;5.5674,2.4908,.1359;4.3055,-2.6813,.4217;5.4895,-1.8213,-.593;4.4466,-3.0689,-1.3049; 0.000000 6.953078 0.000000 7.001107 1.914686 0.000000 5.890149 3.002785 1.620877 0.000000 1.452473 7.907218 7.793748 6.496116 0.000000 1.452561 7.497744 7.513227 6.515049 2.507401 0.000000 8.274045 3.002856 1.589154 2.466382 8.900123 8.890749 0.000000 7.437619 3.007662 1.590807 2.465826 8.319282 7.669115 2.463167 0.000000 1.657067 6.906876 7.386805 6.504142 2.506963 2.505118 8.696521 8.016213 0.000000 1.771785 5.425588 5.275393 4.119367 2.618918 2.617638 6.517518 5.756953 2.738464 0.000000 2.739470 5.278908 4.966374 3.619107 2.984625 3.866501 5.956821 5.716159 3.501658 1.390238 0.000000 2.738396 4.725899 4.555774 3.658810 3.853353 2.963640 5.960928 4.765746 3.540306 1.388893 2.415966 0.000000 4.524567 3.428940 2.663233 1.366823 5.183169 5.177633 3.786862 3.333764 5.187486 2.754067 2.395875 2.392869 0.000000 4.025548 4.351190 3.772082 2.347663 4.355029 4.997243 4.619220 4.647828 4.687975 2.395627 1.383231 2.781476 1.388392 0.000000 4.028169 3.670837 3.216798 2.410510 4.992183 4.338064 4.626883 3.412090 4.724169 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4.572676 6.267761 6.112091 5.599010 1.090902 2.667086 10.083703 8.428218 5.430406 4.336592 6.935163 6.125085 1.779077 1.767402 0.000000 2.801316 6.932962 7.652620 6.905374 2.512711 4.123509 8.967664 8.374478 2.114357 3.567004 3.537434 4.762791 5.660108 4.723369 5.700366 3.397053 1.088265 9.172679 9.313477 3.003509 5.197310 5.160981 6.674735 3.752433 4.213286 3.644495 0.000000 3.043683 5.329599 6.207887 5.724068 3.466288 4.304114 7.614917 6.882458 2.142892 3.045243 3.033181 3.911162 4.572098 3.885296 4.606295 2.747508 1.097244 7.939101 7.699372 2.968127 4.427801 4.403668 5.493318 2.582127 3.752592 3.063135 1.789335 0.000000 3.575800 6.925541 7.898222 7.453971 3.874171 4.597292 9.346388 8.449053 2.078490 4.324856 4.584391 5.168650 6.256907 5.601521 6.091735 2.668723 1.090984 9.695941 9.151874 4.364062 5.398277 6.135078 6.908673 3.066419 3.645131 2.411705 1.767266 1.779313 0.000000 9.107844 3.182544 2.973261 3.806817 9.500058 10.015305 2.097616 4.283947 9.388118 7.420392 6.541010 7.230240 4.928787 5.214781 6.057508 9.429397 8.884458 1.091224 4.830457 7.034530 8.140763 4.635666 6.186588 8.478260 10.032111 10.045977 9.137687 7.835956 9.548062 0.000000 8.252859 3.765727 2.926518 2.917356 8.516965 9.122776 2.098427 4.281020 8.826061 6.535974 5.581443 6.430696 4.034631 4.214493 5.287229 9.049124 8.445067 1.091606 5.276530 6.057197 7.397330 3.559328 5.536529 8.196921 9.567123 9.804530 8.565975 7.489921 9.262298 1.794834 0.000000 9.793213 4.525609 3.534163 4.041373 10.175727 10.554252 2.036501 4.493936 10.327678 8.030239 7.210922 7.710143 5.363621 5.822493 6.430097 10.386685 10.001106 1.088175 5.129738 7.773904 8.579055 5.286586 6.411664 9.455818 10.854492 11.121681 10.212679 9.009190 10.771045 1.787385 1.786655 0.000000 8.149464 3.149863 2.957163 4.264227 9.237106 8.510244 3.841574 2.097630 8.072405 6.688454 6.765495 5.756014 4.797658 5.894083 4.706671 7.327370 8.123419 5.075649 1.091213 7.693931 6.072614 6.268791 4.147003 6.243490 7.623748 7.824724 8.898223 7.204330 8.563191 5.059957 5.690081 5.696099 0.000000 9.252355 3.795377 2.948765 4.324765 10.230229 9.619176 3.020870 2.099080 9.408506 7.628117 7.531447 6.697804 5.287182 6.432557 5.436750 8.809801 9.440679 4.280699 1.091437 8.457032 7.111292 6.624693 4.810767 7.740648 9.075729 9.405814 10.102977 8.486297 9.990222 4.424886 5.090480 4.596150 1.794529 0.000000 8.577507 4.507261 3.535264 4.488377 9.716108 8.694784 4.106244 2.035759 8.768178 7.082368 7.309822 5.932447 5.117769 6.423327 4.802802 8.008378 9.063391 5.528785 1.088204 8.332321 6.099317 6.889969 3.936522 6.990883 8.085543 8.639106 9.809100 8.233992 9.609342 5.825456 6.123475 5.932631 1.787052 1.786999 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8025,-.2342,-.4451;-2.6922,.2999,1.8916;-3.1486,.0726,.0161;-2.0841,-.7807,-.873;4.3812,-1.5689,-.2495;4.2871,.6118,-1.5424;-4.5022,-.7032,-.3333;-3.2875,1.3913,-.8766;4.0715,.6214,.9792;2.0281,-.4204,-.6269;1.4006,-1.528,-.0557;1.3029,.5818,-1.2726;-.7029,-.6291,-.7705;.016,-1.6307,-.1284;-.0814,.4739,-1.348;3.6111,2.0217,.959;3.6891,-.0915,2.2117;-4.8368,-1.9777,.2833;-4.0641,2.5406,-.438;1.9809,-2.3009,.4312;1.8083,1.4265,-1.7227;-.5076,-2.4752,.3014;-.6745,1.2281,-1.8492;2.5189,2.097,1.0314;3.9584,2.5201,.0561;4.0558,2.5212,1.8209;4.0902,-1.1031,2.2024;2.6009,-.1221,2.3491;4.1343,.4474,3.0494;-4.9777,-1.8495,1.3578;-4.0524,-2.7101,.0831;-5.7687,-2.2909,-.1831;-3.6413,2.9512,.4804;-5.107,2.2562,-.2872;-3.9868,3.2675,-1.2442; 0.6433333 0.1303522 0.1281440 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= 551 551 551 551 551 MxSgAt= 35 MxSgA2= 35. 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 552 552 552 552 552 MxSgAt= 35 MxSgA2= 35. 1 -3.04786946e+00 -8.33560136e-01 1.64662634e+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 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 0.008528487 0.000831232 0.001422022 -0.003643279 -0.002719380 0.014493833 -0.000232162 0.000746636 -0.006563656 0.009364093 0.003992918 -0.002998968 -0.007811973 0.013948786 -0.005852574 -0.004497602 -0.015465375 -0.004619773 0.004298316 -0.002732837 -0.004486570 -0.004587798 0.000868798 -0.004953713 -0.007176453 -0.000871743 0.004106097 0.002746281 0.000276137 -0.003397175 -0.002371210 0.005538268 0.001019107 -0.001187020 -0.005771611 0.001038845 -0.010119701 -0.000471113 0.000075620 0.002019256 0.004109563 -0.000650667 0.002338249 -0.004464717 -0.001297463 0.001912649 -0.008049586 0.005646594 0.000040161 0.008876305 0.004801482 0.003665779 0.011497626 0.005749037 0.008640561 -0.009284454 0.001637760 -0.001527882 -0.000452781 -0.000069157 -0.001597930 -0.000127975 -0.000036315 0.001511033 -0.000128355 -0.000044070 0.001812027 0.000674403 0.000253506 0.001956519 0.001263659 -0.000669794 -0.000630832 -0.000590811 -0.002024875 -0.001050058 0.000737203 0.001397698 -0.000690713 0.000160093 -0.002058126 0.002067982 -0.000935366 -0.000696812 -0.000987185 -0.000699663 0.001309091 0.000164196 -0.001365852 0.000523752 -0.001733863 -0.000373142 -0.001158939 0.000725029 -0.000768077 -0.001204025 -0.001512961 -0.000067587 0.001219449 0.000627010 0.002129330 -0.000478115 -0.001059006 -0.000310529 -0.001433105 0.015465375 0.004410995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1959.66739149483 -1959.66762221058 -0.000230715756 -1959.66760218848 0.000020022101 -1959.66763188767 -0.000029699188 -1959.66763230580 -0.000000418131 -1959.66763233522 -0.000000029416 -1959.66763233663 -0.000000001412 -1959.66763233664 -0.000000000011 -1959.66763233671 -0.000000000072 -1959.66763233671 0.000000000006 -1959.66763233675 -0.000000000046 -1959.66763233650 0.000000000255 -1959.66763234 12 1.954750303912e+03 -8.633277462806e+03 2.715336243893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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) PT117688.900S 2024-09-19T13:23:49.000 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 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 0.697922 -0.182210 0.130673 -0.107609 -0.311493 -0.320649 -0.164544 -0.193762 -0.098323 -0.133258 -0.122922 -0.203148 -0.175312 -0.226683 -0.033859 -0.431954 -0.428285 -0.363673 -0.334628 0.186583 0.184080 0.173559 0.198582 0.183349 0.191726 0.176375 0.190507 0.183121 0.175383 0.199502 0.191327 0.187414 0.198955 0.194171 0.189083 -0.00000 -89.07595 -88.81956 -77.21721 -19.18350 -19.17151 -19.17145 -19.13206 -19.13199 -14.35870 -10.26432 -10.22958 -10.22946 -10.22298 -10.20560 -10.20538 -10.20077 -10.20075 -10.19693 -10.19658 -8.13781 -7.90754 -6.69738 -6.10063 -6.10010 -6.09884 -5.87197 -5.86415 -5.86407 -4.85988 -4.85926 -4.85759 -1.13439 -1.11887 -1.06841 -1.05307 -1.02458 -0.94605 -0.88885 -0.79729 -0.77921 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1.06977 1.08063 1.08864 1.10342 1.11986 1.12852 1.13732 1.15248 1.16729 1.17764 1.18068 1.18927 1.20193 1.20785 1.21248 1.21644 1.23699 1.25366 1.26125 1.26545 1.26990 1.28897 1.30137 1.32047 1.33292 1.36134 1.36388 1.37875 1.40085 1.42493 1.43966 1.44814 1.44990 1.45310 1.47345 1.49340 1.49543 1.51611 1.51977 1.53886 1.54423 1.55174 1.55495 1.55859 1.56163 1.57162 1.57377 1.58583 1.59444 1.60490 1.60732 1.62156 1.62389 1.63253 1.64234 1.65441 1.66144 1.66812 1.67862 1.69217 1.69397 1.70227 1.70627 1.71149 1.71641 1.74845 1.75628 1.76356 1.77993 1.78037 1.79522 1.79960 1.81470 1.83849 1.84135 1.84464 1.86096 1.88009 1.88400 1.90855 1.91703 1.92428 1.93415 1.95046 1.95852 1.96068 1.96800 1.97907 2.00370 2.01405 2.04038 2.05144 2.07146 2.07371 2.07671 2.09099 2.09559 2.10895 2.11347 2.12586 2.14130 2.17144 2.17480 2.18104 2.19128 2.22720 2.25623 2.31192 2.32910 2.34662 2.39709 2.40866 2.42475 2.43150 2.44238 2.44948 2.45088 2.47982 2.49162 2.49798 2.50820 2.52623 2.53768 2.54855 2.55082 2.56892 2.59891 2.60228 2.61637 2.62103 2.62528 2.63281 2.64175 2.65932 2.66216 2.68569 2.69280 2.70820 2.72845 2.73367 2.73778 2.75334 2.76489 2.76779 2.78103 2.78293 2.80180 2.80728 2.82106 2.82700 2.84158 2.86691 2.87408 2.88423 2.88659 2.89865 2.90906 2.91177 2.93254 2.95297 2.96466 2.98637 3.00055 3.00905 3.01766 3.02876 3.03189 3.04419 3.06808 3.08318 3.09240 3.11137 3.11714 3.11952 3.19207 3.23078 3.25250 3.29873 3.35156 3.39808 3.41814 3.44701 3.46382 3.48618 3.49726 3.60730 3.60865 3.62573 3.63627 3.77436 3.77801 3.77969 3.78301 3.79100 3.80219 3.80934 3.80994 3.82396 3.98138 3.99084 4.01113 4.04790 4.13580 4.14470 4.17189 4.42067 4.78937 4.82854 5.00702 5.02380 5.04421 5.06318 5.06788 5.07620 5.09064 5.09709 5.11138 5.15144 5.16408 5.31729 5.42844 5.48294 5.64081 7.23710 7.96765 8.18916 13.95522 13.97516 14.00457 17.36935 17.38164 17.38997 17.41664 17.48485 17.58840 23.57882 23.90188 23.90780 23.92078 23.93823 23.94668 23.95876 24.03712 24.08824 24.17403 35.45287 49.87552 49.87775 49.89510 49.91300 49.91930 163.35180 189.16530 189.30179 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 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 0.499193 -0.181316 0.151889 -0.129880 -0.306546 -0.305996 -0.145815 -0.203646 -0.080649 0.178532 -0.326520 -0.448611 -0.876571 0.187522 0.537237 -0.416799 -0.421490 -0.365581 -0.383209 0.190210 0.189897 0.181294 0.190931 0.183520 0.191051 0.179138 0.190473 0.183983 0.179352 0.200690 0.196024 0.189942 0.201285 0.199571 0.190897 -0.00000 -3.11184716e+00 9.03559294e-01 1.27295100e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9095 2.2966 3.2355 8.8489 -153.3845 -117.7803 -140.6650 12.0585 22.5517 -4.4320 -16.1079 19.4963 -3.3884 12.0585 22.5517 -4.4320 -329.0818 20.2770 5.9034 -66.0734 39.3129 83.3648 22.3698 5.6752 1.9577 19.9374 -9228.3150 -1167.7581 -1094.2450 284.3862 362.5883 35.2102 -38.7434 144.3278 -6.2583 -1446.4765 -1716.9482 -387.5241 -15.8639 55.4946 1.3357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1959.6676323 3.823E-9 5.612E-6 -11.854302,14.9633321,-3.1090301,3.5582339,-18.6629842,-2.0678335 C01 [X(C10H16N1O5P1S2)] 3.1085914 -0.4741742 1.4940664 0.000005965 -0.000004480 0.000019097 0.000005511 -0.000004930 -0.000005583 -0.000000350 0.000006422 -0.000000833 -0.000010980 -0.000011198 0.000001050 -0.000008995 0.000010864 0.000009612 -0.000001711 0.000002865 -0.000001442 0.000001752 0.000006333 0.000006593 -0.000004433 -0.000013770 -0.000000388 -0.000002196 0.000004467 -0.000016277 0.000004840 0.000010343 0.000000669 0.000003167 0.000002759 0.000002971 0.000003135 -0.000001562 0.000006574 0.000008547 0.000007020 0.000002581 -0.000000453 -0.000001137 0.000002693 -0.000004005 0.000004277 -0.000006094 -0.000002635 -0.000006894 0.000000894 0.000006716 0.000004920 0.000003566 -0.000002311 -0.000014564 -0.000004483 -0.000002103 0.000007783 -0.000013853 0.000000425 -0.000000373 0.000002312 -0.000002036 0.000005971 -0.000003925 0.000001809 -0.000000373 0.000002795 -0.000000324 0.000002257 -0.000002386 -0.000002034 0.000000690 0.000001947 -0.000002493 0.000004723 -0.000002977 0.000000931 0.000002721 -0.000003070 0.000002634 0.000001069 0.000007972 -0.000000135 -0.000000852 0.000004629 0.000003946 -0.000001383 0.000000988 0.000002294 -0.000004286 0.000001960 0.000002569 -0.000001962 0.000003053 0.000000577 -0.000002954 0.000000146 -0.000002230 -0.000007030 -0.000006823 -0.000002239 -0.000005835 -0.000006364 -0.000003155 -0.000001900 -0.000007603 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8098,.2314,-.4656;2.6717,.4444,1.9575;3.1397,.1268,.0981;2.076,.6799,-1.004;-4.3984,1.5613,-.6648;-4.2813,-.8981,-1.2758;4.4907,.7804,-.453;3.2933,-1.3916,-.3772;-4.0833,-.1808,1.1432;-2.0354,.372,-.6846;-1.4191,1.6021,-.4529;-1.2993,-.7676,-1.0115;.6952,.5529,-.8689;-.0346,1.6908,-.5453;.0848,-.6746,-1.1079;-3.6138,-1.5241,1.5286;-3.7141,.8593,2.1206;4.8128,2.1811,-.2271;4.0742,-2.3601,.3771;-2.0077,2.4776,-.2115;-1.7961,-1.71,-1.2022;.4805,2.6275,-.3738;.6862,-1.5362,-1.3683;-2.5216,-1.5665,1.6249;-3.9516,-2.2638,.8055;-4.0612,-1.7584,2.4955;-4.1216,1.8222,1.819;-2.6271,.937,2.2486;-4.1616,.5803,3.0757;4.947,2.3683,.8395;4.0252,2.8186,-.6332;5.7459,2.3546,-.7594;3.6476,-2.4928,1.3726;5.1141,-2.0358,.4448;4.0072,-3.2885,-.1866; Gaussian 16 GINC-CIBELES01 ALCAMI Optimization Famphur CONF1 octanol EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8098,.2314,-.4656;2.6717,.4444,1.9575;3.1397,.1268,.0981;2.076,.6799,-1.004;-4.3984,1.5613,-.6648;-4.2813,-.8981,-1.2758;4.4907,.7804,-.453;3.2933,-1.3916,-.3772;-4.0833,-.1808,1.1432;-2.0354,.372,-.6846;-1.4191,1.6021,-.4529;-1.2993,-.7676,-1.0115;.6952,.5529,-.8689;-.0346,1.6908,-.5453;.0848,-.6746,-1.1079;-3.6138,-1.5241,1.5286;-3.7141,.8593,2.1206;4.8128,2.1811,-.2271;4.0742,-2.3601,.3771;-2.0077,2.4776,-.2115;-1.7961,-1.71,-1.2022;.4805,2.6275,-.3738;.6862,-1.5362,-1.3683;-2.5216,-1.5665,1.6249;-3.9516,-2.2638,.8055;-4.0612,-1.7584,2.4955;-4.1216,1.8222,1.819;-2.6271,.937,2.2486;-4.1616,.5803,3.0757;4.947,2.3683,.8395;4.0252,2.8186,-.6332;5.7459,2.3546,-.7594;3.6476,-2.4928,1.3726;5.1141,-2.0358,.4448;4.0072,-3.2885,-.1866; Optimization Famphur CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 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 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 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 (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 1 1 1 1 2 3 3 3 4 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 9 10 3 4 7 8 13 18 19 16 17 11 12 14 20 15 21 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4679 1.4678 1.6831 1.7935 1.9436 1.6284 1.5988 1.5985 1.3933 1.4548 1.4549 1.4742 1.4743 1.3952 1.3955 1.3903 1.0822 1.3905 1.0823 1.39 1.3915 1.0826 1.0825 1.0972 1.0882 1.0909 1.0883 1.0972 1.091 1.0912 1.0916 1.0882 1.0912 1.0914 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 9 2 2 2 4 4 7 3 3 3 1 1 16 1 1 11 10 10 14 10 10 15 4 4 14 11 11 13 12 12 13 9 9 9 24 24 25 9 9 9 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 9 10 9 10 10 4 7 8 7 8 8 13 18 19 16 17 17 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.5738 106.6451 108.0057 106.6723 108.1034 107.2564 115.7627 117.8034 117.5687 100.3641 100.6108 101.8124 123.4266 121.8131 121.9889 114.9196 114.8502 112.9382 119.0699 119.1097 121.7281 119.0161 120.6673 120.3152 119.1211 120.6767 120.1964 117.9246 119.8994 122.1276 119.0792 121.2299 119.6905 118.9265 121.0952 119.9778 112.0338 110.2908 107.2681 109.9416 108.7929 108.4002 110.2878 112.0478 107.2943 109.9144 108.378 108.8054 110.1286 110.1706 105.5093 110.6215 110.195 110.0992 110.1292 110.2324 105.4498 110.607 110.1631 110.1414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 10 10 5 5 6 6 9 9 2 7 8 2 4 8 2 4 7 3 3 3 3 3 3 3 3 1 1 1 17 17 17 1 1 1 16 16 16 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 4 4 15 15 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 7 7 7 8 8 8 13 13 18 18 18 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 13 13 13 18 18 18 19 19 19 14 15 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 177.3662 -49.1011 48.5169 -177.9504 -67.1214 66.4113 25.6474 -157.7837 156.3585 -27.0725 -88.9572 87.6117 -42.2982 -170.2337 85.5263 -48.4669 78.1143 -178.6188 -47.9939 -174.6246 82.3035 106.1782 -76.2966 64.4444 -57.8485 -176.6562 61.8595 -60.4568 -179.3126 74.379 -48.4349 -166.2974 -60.0318 177.1544 59.2918 48.2676 -74.519 166.1172 -177.2888 59.9247 -59.4392 176.2075 -4.2235 -0.268 179.3011 -176.4366 4.439 0.0375 -179.0869 0.1523 179.9284 -179.4183 0.3578 0.3013 -179.4343 179.4301 -0.3056 177.6593 -2.1203 0.1927 -179.587 -177.8408 1.8979 -0.4229 179.3158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00165 0.00304 0.00305 0.00383 0.00428 0.00454 0.00534 0.00854 0.01000 0.01233 0.01634 0.01758 0.01786 0.01994 0.02222 0.02487 0.02712 0.02875 0.03046 0.06048 0.06091 0.06105 0.06175 0.08342 0.08351 0.08356 0.08358 0.10854 0.10867 0.11210 0.11246 0.11547 0.11767 0.11946 0.12092 0.12449 0.12498 0.12604 0.12704 0.12817 0.13298 0.13607 0.15311 0.15480 0.15850 0.16686 0.17353 0.17452 0.17776 0.17854 0.18024 0.18511 0.18656 0.18731 0.18959 0.19187 0.19449 0.19523 0.19674 0.21111 0.22600 0.22842 0.23467 0.27118 0.27524 0.29654 0.29932 0.30214 0.31116 0.32162 0.32373 0.32604 0.33779 0.33781 0.33821 0.33948 0.34297 0.34341 0.34994 0.35167 0.35297 0.35398 0.35447 0.35500 0.36146 0.36170 0.36348 0.36437 0.37240 0.37784 0.40019 0.41826 0.43906 0.46687 0.46964 0.51345 0.54769 0.56111 Angle between quadratic step and forces= 71.89 degrees. 1 2 0.00068147 0.00000021 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.77384 2.77374 3.18064 3.38916 3.67282 3.07728 3.02122 3.02065 2.63288 2.74926 2.74929 2.78582 2.78602 2.63660 2.63708 2.62737 2.04514 2.62766 2.04533 2.62681 2.62964 2.04586 2.04562 2.07342 2.05642 2.06151 2.05652 2.07349 2.06166 2.06212 2.06284 2.05635 2.06209 2.06252 2.05641 2.08696 1.86131 1.88506 1.86178 1.88676 1.87198 2.02044 2.05606 2.05196 1.75168 1.75599 1.77696 2.15420 2.12604 2.12911 2.00573 2.00451 1.97114 2.07816 2.07886 2.12456 2.07722 2.10604 2.09990 2.07906 2.10621 2.09782 2.05817 2.09264 2.13153 2.07832 2.11586 2.08899 2.07566 2.11351 2.09401 1.95536 1.92494 1.87218 1.91884 1.89879 1.89194 1.92488 1.95560 1.87264 1.91837 1.89155 1.89901 1.92211 1.92284 1.84148 1.93071 1.92327 1.92159 1.92212 1.92392 1.84045 1.93046 1.92271 1.92233 3.09562 -0.85698 0.84678 -3.10582 -1.17149 1.15910 0.44763 -2.75385 2.72897 -0.47250 -1.55260 1.52911 -0.73824 -2.97114 1.49272 -0.84591 1.36335 -3.11749 -0.83765 -3.04778 1.43647 1.85316 -1.33163 1.12477 -1.00965 -3.08323 1.07965 -1.05517 -3.12959 1.29816 -0.84535 -2.90244 -1.04775 3.09193 1.03484 0.84243 -1.30060 2.89929 -3.09427 1.04588 -1.03741 3.07540 -0.07371 -0.00468 3.12939 -3.07940 0.07747 0.00066 -3.12566 0.00266 3.14034 -3.13144 0.00625 0.00526 -3.13172 3.13165 -0.00533 3.10074 -0.03701 0.00336 -3.13438 -3.10391 0.03312 -0.00738 3.12965 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00009 0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00009 0.00000 -0.00005 0.00008 -0.00003 -0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00003 -0.00002 -0.00049 -0.00043 -0.00046 -0.00041 -0.00048 -0.00042 -0.00057 -0.00055 -0.00057 -0.00056 -0.00054 -0.00052 0.00022 0.00022 0.00022 -0.00010 -0.00005 -0.00009 -0.00080 -0.00082 -0.00085 0.00015 0.00009 0.00025 0.00025 0.00025 0.00044 0.00041 0.00041 0.00032 0.00030 0.00030 0.00028 0.00026 0.00026 0.00012 0.00009 0.00012 0.00022 0.00019 0.00022 0.00003 -0.00000 0.00001 -0.00002 -0.00005 0.00006 -0.00003 0.00008 -0.00000 -0.00003 0.00003 -0.00001 0.00004 0.00002 -0.00007 -0.00009 -0.00005 -0.00002 0.00001 0.00004 0.00003 0.00005 -0.00003 -0.00001 0.00002 0.00001 -0.00009 0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00009 0.00000 -0.00005 0.00008 -0.00003 -0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00003 -0.00002 -0.00049 -0.00043 -0.00046 -0.00041 -0.00048 -0.00042 -0.00057 -0.00055 -0.00057 -0.00056 -0.00054 -0.00052 0.00022 0.00022 0.00022 -0.00010 -0.00005 -0.00009 -0.00080 -0.00082 -0.00085 0.00015 0.00009 0.00025 0.00025 0.00025 0.00044 0.00041 0.00041 0.00032 0.00030 0.00030 0.00028 0.00026 0.00026 0.00012 0.00009 0.00012 0.00022 0.00019 0.00022 0.00003 -0.00000 0.00001 -0.00002 -0.00005 0.00006 -0.00003 0.00008 -0.00000 -0.00003 0.00003 -0.00001 0.00004 0.00002 -0.00007 -0.00009 -0.00005 -0.00002 0.00001 0.00004 0.00003 0.00005 -0.00003 -0.00001 2.77386 2.77375 3.18055 3.38918 3.67280 3.07725 3.02121 3.02067 2.63284 2.74921 2.74925 2.78583 2.78605 2.63658 2.63710 2.62737 2.04514 2.62765 2.04533 2.62680 2.62964 2.04586 2.04563 2.07341 2.05641 2.06150 2.05652 2.07348 2.06165 2.06212 2.06284 2.05635 2.06210 2.06251 2.05641 2.08695 1.86126 1.88507 1.86181 1.88675 1.87201 2.02048 2.05601 2.05197 1.75173 1.75593 1.77697 2.15429 2.12604 2.12906 2.00581 2.00449 1.97114 2.07820 2.07881 2.12456 2.07722 2.10601 2.09993 2.07905 2.10621 2.09782 2.05820 2.09261 2.13153 2.07832 2.11587 2.08899 2.07566 2.11353 2.09399 1.95535 1.92492 1.87216 1.91887 1.89879 1.89196 1.92490 1.95560 1.87263 1.91838 1.89155 1.89900 1.92211 1.92286 1.84150 1.93069 1.92326 1.92158 1.92212 1.92396 1.84045 1.93046 1.92268 1.92231 3.09514 -0.85741 0.84631 -3.10623 -1.17197 1.15867 0.44706 -2.75440 2.72840 -0.47306 -1.55313 1.52859 -0.73802 -2.97092 1.49293 -0.84601 1.36331 -3.11758 -0.83846 -3.04859 1.43562 1.85331 -1.33153 1.12501 -1.00939 -3.08298 1.08009 -1.05476 -3.12918 1.29848 -0.84504 -2.90214 -1.04747 3.09219 1.03509 0.84255 -1.30051 2.89941 -3.09406 1.04607 -1.03719 3.07543 -0.07371 -0.00467 3.12938 -3.07945 0.07754 0.00063 -3.12557 0.00266 3.14031 -3.13141 0.00624 0.00529 -3.13170 3.13157 -0.00542 3.10069 -0.03703 0.00337 -3.13434 -3.10387 0.03317 -0.00741 3.12964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002837 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.769973e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 557 A 538 A 538 854 557 85 85 2003.5608999210 35 35 35 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 -0.0415201993 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.922961 0.000000 6.973200 1.943573 0.000000 5.927431 3.029938 1.628428 0.000000 1.467855 7.622975 7.711224 6.542936 0.000000 1.467798 7.784645 7.616425 6.555885 2.536873 0.000000 8.318738 3.038461 1.598760 2.478821 8.925874 8.969026 0.000000 7.286726 3.034503 1.598461 2.483034 8.244024 7.643642 2.481409 0.000000 1.683124 6.832533 7.304701 6.579339 2.530388 2.530788 8.774119 7.628285 0.000000 1.793465 5.398393 5.239706 4.135251 2.645490 2.647060 6.542981 5.621327 2.800065 0.000000 2.755867 4.887210 4.823161 3.656495 2.987113 3.888530 5.966668 5.583400 3.581097 1.395230 0.000000 2.756626 5.104163 4.662179 3.672570 3.892098 2.996573 6.019347 4.677946 3.568952 1.395484 2.437596 0.000000 4.534426 3.450674 2.663193 1.393260 5.196411 5.199628 3.825087 3.282237 5.236412 2.742702 2.396642 2.396185 0.000000 4.048263 3.891289 3.596786 2.384819 4.367295 5.026965 4.616984 4.539252 4.769221 2.400330 1.390343 2.803647 1.390050 0.000000 4.049861 4.164292 3.380769 2.410490 5.029329 4.375010 4.686012 3.367884 4.762732 2.401979 2.806057 1.390500 1.391546 2.434339 0.000000 2.664036 6.600479 7.098040 6.606450 3.865983 2.949874 8.655684 7.166396 1.474195 3.314362 4.303051 3.518712 5.350592 5.239006 4.620846 0.000000 2.663099 6.401314 7.183462 6.581832 2.952871 3.865955 8.599343 7.772299 1.474300 3.305300 3.527316 4.276466 5.335965 4.619209 5.216082 2.457831 0.000000 8.843524 3.517537 2.669242 3.216671 9.242365 9.658348 1.454844 3.885305 9.305699 7.097833 6.262766 6.831332 4.474125 4.882538 5.593288 9.371134 8.942407 0.000000 8.341678 3.511395 2.671261 3.891131 9.393965 8.641936 3.274936 1.454862 8.478182 6.776275 6.823744 5.773895 4.632009 5.843205 4.578362 7.818546 8.605869 4.640346 0.000000 2.891012 5.543928 5.667276 4.531727 2.600125 4.206874 6.720728 6.564944 3.634654 2.158297 1.082242 3.416618 3.382612 2.150187 3.888229 4.649875 3.312072 6.826914 7.793494 0.000000 2.892529 5.881074 5.424738 4.554631 4.214502 2.615460 6.803587 5.165683 3.615245 2.158711 3.416721 1.082344 3.382086 3.885913 2.149159 3.285663 4.617459 7.731082 6.113689 4.308455 0.000000 4.914931 3.873276 3.680702 2.595387 5.002482 5.993167 4.415880 4.905588 5.569169 3.393117 2.160082 3.885952 2.143620 1.082622 3.405749 6.133330 5.190684 4.357700 6.193058 2.497944 4.968230 0.000000 4.914620 4.350381 3.306899 2.641031 5.995169 5.009167 4.547408 2.792852 5.558056 3.393433 3.888290 2.158717 2.147914 3.407391 1.082498 5.184788 6.105165 5.669993 3.899160 4.970463 2.493969 4.285680 0.000000 3.043404 5.578990 6.103276 5.752886 4.306706 3.457904 7.681100 6.152438 2.142598 3.054235 3.946278 3.013832 4.588986 4.637390 3.880388 1.097205 2.748066 8.442063 6.759570 4.471195 2.922258 5.531465 4.387553 0.000000 2.803894 7.247724 7.516813 6.947751 4.122188 2.511026 9.062225 7.392394 2.114261 3.583269 4.789826 3.546093 5.685900 5.727674 4.741182 1.088211 3.397004 9.881172 8.037758 5.224391 2.997204 6.705115 5.173370 1.789556 0.000000 3.576445 7.104536 7.820242 7.473794 4.595798 3.874403 9.395522 7.904182 2.078000 4.330854 5.193020 4.572676 6.267761 6.112091 5.599010 1.090902 2.667086 10.083703 8.428218 5.430406 4.336592 6.935163 6.125085 1.779077 1.767402 0.000000 2.801316 6.932962 7.652620 6.905374 2.512711 4.123509 8.967664 8.374478 2.114357 3.567004 3.537434 4.762791 5.660108 4.723369 5.700366 3.397053 1.088265 9.172679 9.313477 3.003509 5.197310 5.160981 6.674735 3.752433 4.213286 3.644495 0.000000 3.043683 5.329599 6.207887 5.724068 3.466288 4.304114 7.614917 6.882458 2.142892 3.045243 3.033181 3.911162 4.572098 3.885296 4.606295 2.747508 1.097244 7.939101 7.699372 2.968127 4.427801 4.403668 5.493318 2.582127 3.752592 3.063135 1.789335 0.000000 3.575800 6.925541 7.898222 7.453971 3.874171 4.597292 9.346388 8.449053 2.078490 4.324856 4.584391 5.168650 6.256907 5.601521 6.091735 2.668723 1.090984 9.695941 9.151874 4.364062 5.398277 6.135078 6.908673 3.066419 3.645131 2.411705 1.767266 1.779313 0.000000 9.107844 3.182544 2.973261 3.806817 9.500058 10.015305 2.097616 4.283947 9.388118 7.420392 6.541010 7.230240 4.928787 5.214781 6.057508 9.429397 8.884458 1.091224 4.830457 7.034530 8.140763 4.635666 6.186588 8.478260 10.032111 10.045977 9.137687 7.835956 9.548062 0.000000 8.252859 3.765727 2.926518 2.917356 8.516965 9.122776 2.098427 4.281020 8.826061 6.535974 5.581443 6.430696 4.034631 4.214493 5.287229 9.049124 8.445067 1.091606 5.276530 6.057197 7.397330 3.559328 5.536529 8.196921 9.567123 9.804530 8.565975 7.489921 9.262298 1.794834 0.000000 9.793213 4.525609 3.534163 4.041373 10.175727 10.554252 2.036501 4.493936 10.327678 8.030239 7.210922 7.710143 5.363621 5.822493 6.430097 10.386685 10.001106 1.088175 5.129738 7.773904 8.579055 5.286586 6.411664 9.455818 10.854492 11.121681 10.212679 9.009190 10.771045 1.787385 1.786655 0.000000 8.149464 3.149863 2.957163 4.264227 9.237106 8.510244 3.841574 2.097630 8.072405 6.688454 6.765495 5.756014 4.797658 5.894083 4.706671 7.327370 8.123419 5.075649 1.091213 7.693931 6.072614 6.268791 4.147003 6.243490 7.623748 7.824724 8.898223 7.204330 8.563191 5.059957 5.690081 5.696099 0.000000 9.252355 3.795377 2.948765 4.324765 10.230229 9.619176 3.020870 2.099080 9.408506 7.628117 7.531447 6.697804 5.287182 6.432557 5.436750 8.809801 9.440679 4.280699 1.091437 8.457032 7.111292 6.624693 4.810767 7.740648 9.075729 9.405814 10.102977 8.486297 9.990222 4.424886 5.090480 4.596150 1.794529 0.000000 8.577507 4.507261 3.535264 4.488377 9.716108 8.694784 4.106244 2.035759 8.768178 7.082368 7.309822 5.932447 5.117769 6.423327 4.802802 8.008378 9.063391 5.528785 1.088204 8.332321 6.099317 6.889969 3.936522 6.990883 8.085543 8.639106 9.809100 8.233992 9.609342 5.825456 6.123475 5.932631 1.787052 1.786999 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8025,-.2342,-.4451;-2.6922,.2999,1.8916;-3.1486,.0726,.0161;-2.0841,-.7807,-.873;4.3812,-1.5689,-.2495;4.2871,.6118,-1.5424;-4.5022,-.7032,-.3333;-3.2875,1.3913,-.8766;4.0715,.6214,.9792;2.0281,-.4204,-.6269;1.4006,-1.528,-.0557;1.3029,.5818,-1.2726;-.7029,-.6291,-.7705;.016,-1.6307,-.1284;-.0814,.4739,-1.348;3.6111,2.0217,.959;3.6891,-.0915,2.2117;-4.8368,-1.9777,.2833;-4.0641,2.5406,-.438;1.9809,-2.3009,.4312;1.8083,1.4265,-1.7227;-.5076,-2.4752,.3014;-.6745,1.2281,-1.8492;2.5189,2.097,1.0314;3.9584,2.5201,.0561;4.0558,2.5212,1.8209;4.0902,-1.1031,2.2024;2.6009,-.1221,2.3491;4.1343,.4474,3.0494;-4.9777,-1.8495,1.3578;-4.0524,-2.7101,.0831;-5.7687,-2.2909,-.1831;-3.6413,2.9512,.4804;-5.107,2.2562,-.2872;-3.9868,3.2675,-1.2442; 0.6433333 0.1303522 0.1281440 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 552 552 552 552 552 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.66763233687 -1959.66763233676 0.000000000111 -1959.66763234 2 1.954750303858e+03 -8.633277462985e+03 2.715336244125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10830 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 2.16D+02 5.69D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 3.69D+01 1.17D+00. 105 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 3.98D-01 5.75D-02. 105 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 2.32D-03 4.94D-03. 105 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 1.56D-05 3.87D-04. 93 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 3.03D-08 1.50D-05. 38 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 4.58D-11 6.50D-07. 5 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 6.15D-14 3.58D-08. 1 vectors produced by pass 8 Test12= 3.85D-14 1.00D-09 XBig12= 8.73D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 662 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.637 5.631 259.847 9.370 -17.761 244.866 324.550 5.733 295.974 14.953 -26.070 290.407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26624.100S 2024-09-19T14:19:29.000 -89.07595 -88.81956 -77.21721 -19.18350 -19.17151 -19.17145 -19.13206 -19.13199 -14.35870 -10.26432 -10.22958 -10.22946 -10.22298 -10.20560 -10.20538 -10.20077 -10.20075 -10.19693 -10.19658 -8.13781 -7.90754 -6.69738 -6.10063 -6.10010 -6.09884 -5.87197 -5.86415 -5.86407 -4.85988 -4.85926 -4.85759 -1.13439 -1.11887 -1.06841 -1.05307 -1.02458 -0.94605 -0.88885 -0.79729 -0.77921 -0.76371 -0.72391 -0.71848 -0.71447 -0.70838 -0.66183 -0.64454 -0.60645 -0.58484 -0.55524 -0.54356 -0.53447 -0.52199 -0.50797 -0.49324 -0.48666 -0.47530 -0.47303 -0.46897 -0.46624 -0.46054 -0.45516 -0.45128 -0.44959 -0.42525 -0.41830 -0.41480 -0.40508 -0.39382 -0.38651 -0.38443 -0.36793 -0.36160 -0.35451 -0.35126 -0.34131 -0.33773 -0.33194 -0.32550 -0.32353 -0.28539 -0.28274 -0.26497 -0.26074 -0.25894 -0.05197 -0.03820 -0.00530 0.00735 0.01360 0.01713 0.01810 0.02342 0.02625 0.02712 0.03337 0.03677 0.04245 0.04534 0.04852 0.05136 0.05818 0.05983 0.06369 0.06851 0.07005 0.07148 0.07331 0.07716 0.07952 0.08175 0.08355 0.08628 0.09341 0.09634 0.09907 0.09968 0.10708 0.11057 0.11272 0.11516 0.11637 0.11976 0.12374 0.12935 0.13140 0.13627 0.13665 0.14073 0.14623 0.14921 0.15426 0.15852 0.16107 0.16593 0.16899 0.17383 0.17692 0.18012 0.18155 0.18821 0.19195 0.19235 0.19972 0.20116 0.20490 0.20850 0.20992 0.21241 0.21670 0.22074 0.22288 0.22873 0.23052 0.23322 0.23580 0.23999 0.24277 0.24433 0.24859 0.25521 0.25936 0.26103 0.26574 0.27017 0.27383 0.27547 0.28064 0.28264 0.28756 0.29349 0.29665 0.29801 0.30546 0.30676 0.30901 0.31231 0.31370 0.32013 0.32040 0.32663 0.33283 0.33550 0.34144 0.34632 0.34860 0.35234 0.36321 0.36578 0.36932 0.37315 0.37865 0.38105 0.38603 0.38815 0.39189 0.40453 0.40730 0.42169 0.42595 0.42959 0.43482 0.43856 0.44889 0.45268 0.46272 0.47175 0.47253 0.48028 0.49633 0.50062 0.51824 0.52602 0.53640 0.54386 0.54806 0.55685 0.55832 0.56666 0.57914 0.58496 0.58787 0.59558 0.60401 0.60905 0.61705 0.61894 0.62092 0.62656 0.63951 0.64617 0.64985 0.65490 0.66345 0.67063 0.67668 0.68350 0.68397 0.68566 0.69997 0.71176 0.71256 0.71446 0.72678 0.72884 0.73566 0.74092 0.75217 0.75736 0.77023 0.77635 0.79204 0.81205 0.81664 0.82960 0.83310 0.84518 0.85161 0.85640 0.85864 0.86585 0.87139 0.87865 0.89752 0.90070 0.90745 0.92395 0.92965 0.93354 0.94574 0.94975 0.95902 0.97057 0.98207 0.99078 1.00908 1.01585 1.02398 1.02942 1.03929 1.04828 1.05293 1.05916 1.06559 1.06977 1.08063 1.08864 1.10342 1.11986 1.12852 1.13732 1.15248 1.16729 1.17764 1.18068 1.18927 1.20193 1.20785 1.21248 1.21644 1.23699 1.25366 1.26125 1.26545 1.26990 1.28897 1.30137 1.32047 1.33292 1.36134 1.36388 1.37875 1.40085 1.42493 1.43966 1.44814 1.44990 1.45310 1.47345 1.49340 1.49543 1.51611 1.51977 1.53886 1.54423 1.55174 1.55495 1.55859 1.56163 1.57162 1.57377 1.58583 1.59444 1.60490 1.60732 1.62156 1.62389 1.63253 1.64234 1.65441 1.66144 1.66812 1.67862 1.69217 1.69397 1.70227 1.70627 1.71149 1.71641 1.74845 1.75628 1.76356 1.77993 1.78037 1.79522 1.79960 1.81470 1.83849 1.84135 1.84464 1.86096 1.88009 1.88400 1.90855 1.91703 1.92428 1.93415 1.95046 1.95852 1.96068 1.96800 1.97907 2.00370 2.01405 2.04038 2.05144 2.07146 2.07371 2.07671 2.09099 2.09559 2.10895 2.11347 2.12586 2.14130 2.17144 2.17480 2.18104 2.19128 2.22720 2.25623 2.31192 2.32910 2.34662 2.39709 2.40866 2.42475 2.43150 2.44238 2.44948 2.45088 2.47982 2.49162 2.49798 2.50820 2.52623 2.53768 2.54855 2.55082 2.56892 2.59891 2.60228 2.61637 2.62103 2.62528 2.63281 2.64175 2.65932 2.66216 2.68569 2.69280 2.70820 2.72845 2.73367 2.73778 2.75334 2.76489 2.76779 2.78103 2.78293 2.80180 2.80728 2.82106 2.82700 2.84158 2.86691 2.87408 2.88423 2.88659 2.89865 2.90906 2.91177 2.93254 2.95297 2.96466 2.98637 3.00055 3.00905 3.01766 3.02876 3.03189 3.04419 3.06808 3.08318 3.09240 3.11137 3.11714 3.11952 3.19207 3.23078 3.25250 3.29873 3.35156 3.39808 3.41814 3.44701 3.46382 3.48618 3.49726 3.60730 3.60865 3.62573 3.63627 3.77436 3.77801 3.77969 3.78301 3.79100 3.80219 3.80934 3.80994 3.82396 3.98138 3.99084 4.01113 4.04790 4.13580 4.14470 4.17189 4.42067 4.78937 4.82854 5.00702 5.02380 5.04421 5.06318 5.06788 5.07620 5.09064 5.09709 5.11138 5.15144 5.16408 5.31729 5.42844 5.48294 5.64081 7.23710 7.96765 8.18916 13.95522 13.97516 14.00457 17.36935 17.38164 17.38997 17.41664 17.48485 17.58840 23.57882 23.90188 23.90780 23.92078 23.93823 23.94668 23.95876 24.03712 24.08824 24.17403 35.45287 49.87552 49.87775 49.89510 49.91300 49.91930 163.35180 189.16530 189.30179 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 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 0.499193 -0.181316 0.151889 -0.129880 -0.306546 -0.305996 -0.145815 -0.203646 -0.080649 0.178532 -0.326520 -0.448611 -0.876571 0.187522 0.537237 -0.416799 -0.421490 -0.365581 -0.383209 0.190210 0.189897 0.181294 0.190931 0.183520 0.191051 0.179138 0.190473 0.183983 0.179352 0.200690 0.196024 0.189942 0.201285 0.199571 0.190897 -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 0.499193 -0.181316 0.151889 -0.129880 -0.306546 -0.305996 -0.145815 -0.203646 -0.080649 0.178532 -0.136310 -0.258714 -0.876571 0.368816 0.728168 0.136910 0.132318 0.221074 0.208544 0.00000 -3.11184717e+00 9.03559250e-01 1.27295101e+00 3.13636529e+02 5.63130493e+00 2.59846548e+02 9.37020088e+00 -1.77605325e+01 2.44865912e+02 -0.0024 -0.0018 0.0014 2.0482 9.9079 16.6447 21.8597 29.4407 34.7152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9615 29.3377 34.4064 51.9360 53.9564 70.6755 80.6431 86.5494 106.2866 120.5305 149.3973 155.0281 169.3064 191.5934 219.8707 235.1226 242.9161 267.9050 279.1955 294.5035 314.5170 344.4221 364.4310 376.5148 383.8265 411.6327 426.0105 430.9614 460.7353 485.6460 503.5416 522.6165 561.8728 574.9829 636.0188 643.2977 676.5704 732.4908 781.0537 794.6010 798.1520 838.8820 861.4346 906.1552 926.3516 978.7511 995.0658 1011.8517 1028.9028 1044.5141 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1.0469 1.0561 1.0395 1.0452 1.0529 1.0426 1.0482 1.0491 2.2038 6.4799 6.2989 1.0475 1.0489 1.0294 1.0292 1.0896 1.0896 1.1096 1.1095 1.1019 1.1026 1.1066 1.1069 1.0902 1.0896 1.0955 1.0964 0.0012 0.0033 0.0029 0.0038 0.0058 0.0085 0.0118 0.0114 0.0079 0.0137 0.0569 0.0782 0.0821 0.1234 0.0323 0.1425 0.0445 0.2037 0.1893 0.2293 0.5122 0.4749 0.3531 0.4855 0.3750 0.6026 0.3176 0.7530 0.8185 0.7760 0.9334 0.9235 0.8644 1.7002 1.9359 1.7665 1.8204 1.2745 2.8960 3.6438 3.0599 0.5141 0.7544 3.9597 1.7062 0.7552 0.7932 6.8448 2.4482 5.4322 1.1314 3.1934 4.0827 0.9145 0.9968 1.0045 1.0095 1.1255 1.1195 1.0771 1.1081 2.6302 2.7642 14.7039 1.7193 1.3201 11.2253 3.6325 1.4011 1.4340 1.4619 1.4141 1.3492 1.3649 1.3438 1.3538 1.3655 1.3617 1.3803 1.3987 2.9806 10.0272 9.7921 5.5817 5.5960 5.6268 5.6321 6.1729 6.1839 6.4015 6.4087 6.4461 6.4531 6.4992 6.5052 6.5842 6.5866 6.6671 6.6766 4.2455 1.3114 0.1799 9.3414 1.3104 10.8675 0.1332 0.4186 1.5989 2.7566 8.5189 6.4745 3.3957 2.4953 0.6371 2.7480 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0.000006422 -0.000000831 -0.000010980 -0.000011198 0.000001050 -0.000008994 0.000010864 0.000009612 -0.000001711 0.000002864 -0.000001442 0.000001752 0.000006333 0.000006593 -0.000004433 -0.000013770 -0.000000388 -0.000002196 0.000004466 -0.000016277 0.000004840 0.000010343 0.000000670 0.000003168 0.000002759 0.000002971 0.000003134 -0.000001562 0.000006574 0.000008547 0.000007021 0.000002582 -0.000000455 -0.000001137 0.000002692 -0.000004005 0.000004278 -0.000006093 -0.000002635 -0.000006894 0.000000894 0.000006717 0.000004920 0.000003566 -0.000002311 -0.000014564 -0.000004482 -0.000002103 0.000007783 -0.000013853 0.000000425 -0.000000373 0.000002312 -0.000002036 0.000005971 -0.000003925 0.000001809 -0.000000374 0.000002795 -0.000000324 0.000002257 -0.000002386 -0.000002034 0.000000690 0.000001947 -0.000002494 0.000004723 -0.000002977 0.000000931 0.000002721 -0.000003070 0.000002634 0.000001069 0.000007972 -0.000000135 -0.000000852 0.000004629 0.000003945 -0.000001383 0.000000988 0.000002294 -0.000004286 0.000001959 0.000002569 -0.000001962 0.000003053 0.000000577 -0.000002954 0.000000146 -0.000002230 -0.000007030 -0.000006823 -0.000002239 -0.000005835 -0.000006364 -0.000003155 -0.000001900 -0.000007603 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8098,.2314,-.4656;2.6717,.4444,1.9575;3.1397,.1268,.0981;2.076,.6799,-1.004;-4.3984,1.5613,-.6648;-4.2813,-.8981,-1.2758;4.4907,.7804,-.453;3.2933,-1.3916,-.3772;-4.0833,-.1808,1.1432;-2.0354,.372,-.6846;-1.4191,1.6021,-.4529;-1.2993,-.7676,-1.0115;.6952,.5529,-.8689;-.0346,1.6908,-.5453;.0848,-.6746,-1.1079;-3.6138,-1.5241,1.5286;-3.7141,.8593,2.1206;4.8128,2.1811,-.2271;4.0742,-2.3601,.3771;-2.0077,2.4776,-.2115;-1.7961,-1.71,-1.2022;.4805,2.6275,-.3738;.6862,-1.5362,-1.3683;-2.5216,-1.5665,1.6249;-3.9516,-2.2638,.8055;-4.0612,-1.7584,2.4955;-4.1216,1.8222,1.819;-2.6271,.937,2.2486;-4.1616,.5803,3.0757;4.947,2.3683,.8395;4.0252,2.8186,-.6332;5.7459,2.3546,-.7594;3.6476,-2.4928,1.3726;5.1141,-2.0358,.4448;4.0072,-3.2885,-.1866; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8098,.2314,-.4656;2.6717,.4444,1.9575;3.1397,.1268,.0981;2.076,.6799,-1.004;-4.3984,1.5613,-.6648;-4.2813,-.8981,-1.2758;4.4907,.7804,-.453;3.2933,-1.3916,-.3772;-4.0833,-.1808,1.1432;-2.0354,.372,-.6846;-1.4191,1.6021,-.4529;-1.2993,-.7676,-1.0115;.6952,.5529,-.8689;-.0346,1.6908,-.5453;.0848,-.6746,-1.1079;-3.6138,-1.5241,1.5286;-3.7141,.8593,2.1206;4.8128,2.1811,-.2271;4.0742,-2.3601,.3771;-2.0077,2.4776,-.2115;-1.7961,-1.71,-1.2022;.4805,2.6275,-.3738;.6862,-1.5362,-1.3683;-2.5216,-1.5665,1.6249;-3.9516,-2.2638,.8055;-4.0612,-1.7584,2.4955;-4.1216,1.8222,1.819;-2.6271,.937,2.2486;-4.1616,.5803,3.0757;4.947,2.3683,.8395;4.0252,2.8186,-.6332;5.7459,2.3546,-.7594;3.6476,-2.4928,1.3726;5.1141,-2.0358,.4448;4.0072,-3.2885,-.1866; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Famphur CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 557 A 538 A 538 854 557 85 85 2003.5608999210 35 35 35 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 -0.0415201993 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.922961 0.000000 6.973200 1.943573 0.000000 5.927431 3.029938 1.628428 0.000000 1.467855 7.622975 7.711224 6.542936 0.000000 1.467798 7.784645 7.616425 6.555885 2.536873 0.000000 8.318738 3.038461 1.598760 2.478821 8.925874 8.969026 0.000000 7.286726 3.034503 1.598461 2.483034 8.244024 7.643642 2.481409 0.000000 1.683124 6.832533 7.304701 6.579339 2.530388 2.530788 8.774119 7.628285 0.000000 1.793465 5.398393 5.239706 4.135251 2.645490 2.647060 6.542981 5.621327 2.800065 0.000000 2.755867 4.887210 4.823161 3.656495 2.987113 3.888530 5.966668 5.583400 3.581097 1.395230 0.000000 2.756626 5.104163 4.662179 3.672570 3.892098 2.996573 6.019347 4.677946 3.568952 1.395484 2.437596 0.000000 4.534426 3.450674 2.663193 1.393260 5.196411 5.199628 3.825087 3.282237 5.236412 2.742702 2.396642 2.396185 0.000000 4.048263 3.891289 3.596786 2.384819 4.367295 5.026965 4.616984 4.539252 4.769221 2.400330 1.390343 2.803647 1.390050 0.000000 4.049861 4.164292 3.380769 2.410490 5.029329 4.375010 4.686012 3.367884 4.762732 2.401979 2.806057 1.390500 1.391546 2.434339 0.000000 2.664036 6.600479 7.098040 6.606450 3.865983 2.949874 8.655684 7.166396 1.474195 3.314362 4.303051 3.518712 5.350592 5.239006 4.620846 0.000000 2.663099 6.401314 7.183462 6.581832 2.952871 3.865955 8.599343 7.772299 1.474300 3.305300 3.527316 4.276466 5.335965 4.619209 5.216082 2.457831 0.000000 8.843524 3.517537 2.669242 3.216671 9.242365 9.658348 1.454844 3.885305 9.305699 7.097833 6.262766 6.831332 4.474125 4.882538 5.593288 9.371134 8.942407 0.000000 8.341678 3.511395 2.671261 3.891131 9.393965 8.641936 3.274936 1.454862 8.478182 6.776275 6.823744 5.773895 4.632009 5.843205 4.578362 7.818546 8.605869 4.640346 0.000000 2.891012 5.543928 5.667276 4.531727 2.600125 4.206874 6.720728 6.564944 3.634654 2.158297 1.082242 3.416618 3.382612 2.150187 3.888229 4.649875 3.312072 6.826914 7.793494 0.000000 2.892529 5.881074 5.424738 4.554631 4.214502 2.615460 6.803587 5.165683 3.615245 2.158711 3.416721 1.082344 3.382086 3.885913 2.149159 3.285663 4.617459 7.731082 6.113689 4.308455 0.000000 4.914931 3.873276 3.680702 2.595387 5.002482 5.993167 4.415880 4.905588 5.569169 3.393117 2.160082 3.885952 2.143620 1.082622 3.405749 6.133330 5.190684 4.357700 6.193058 2.497944 4.968230 0.000000 4.914620 4.350381 3.306899 2.641031 5.995169 5.009167 4.547408 2.792852 5.558056 3.393433 3.888290 2.158717 2.147914 3.407391 1.082498 5.184788 6.105165 5.669993 3.899160 4.970463 2.493969 4.285680 0.000000 3.043404 5.578990 6.103276 5.752886 4.306706 3.457904 7.681100 6.152438 2.142598 3.054235 3.946278 3.013832 4.588986 4.637390 3.880388 1.097205 2.748066 8.442063 6.759570 4.471195 2.922258 5.531465 4.387553 0.000000 2.803894 7.247724 7.516813 6.947751 4.122188 2.511026 9.062225 7.392394 2.114261 3.583269 4.789826 3.546093 5.685900 5.727674 4.741182 1.088211 3.397004 9.881172 8.037758 5.224391 2.997204 6.705115 5.173370 1.789556 0.000000 3.576445 7.104536 7.820242 7.473794 4.595798 3.874403 9.395522 7.904182 2.078000 4.330854 5.193020 4.572676 6.267761 6.112091 5.599010 1.090902 2.667086 10.083703 8.428218 5.430406 4.336592 6.935163 6.125085 1.779077 1.767402 0.000000 2.801316 6.932962 7.652620 6.905374 2.512711 4.123509 8.967664 8.374478 2.114357 3.567004 3.537434 4.762791 5.660108 4.723369 5.700366 3.397053 1.088265 9.172679 9.313477 3.003509 5.197310 5.160981 6.674735 3.752433 4.213286 3.644495 0.000000 3.043683 5.329599 6.207887 5.724068 3.466288 4.304114 7.614917 6.882458 2.142892 3.045243 3.033181 3.911162 4.572098 3.885296 4.606295 2.747508 1.097244 7.939101 7.699372 2.968127 4.427801 4.403668 5.493318 2.582127 3.752592 3.063135 1.789335 0.000000 3.575800 6.925541 7.898222 7.453971 3.874171 4.597292 9.346388 8.449053 2.078490 4.324856 4.584391 5.168650 6.256907 5.601521 6.091735 2.668723 1.090984 9.695941 9.151874 4.364062 5.398277 6.135078 6.908673 3.066419 3.645131 2.411705 1.767266 1.779313 0.000000 9.107844 3.182544 2.973261 3.806817 9.500058 10.015305 2.097616 4.283947 9.388118 7.420392 6.541010 7.230240 4.928787 5.214781 6.057508 9.429397 8.884458 1.091224 4.830457 7.034530 8.140763 4.635666 6.186588 8.478260 10.032111 10.045977 9.137687 7.835956 9.548062 0.000000 8.252859 3.765727 2.926518 2.917356 8.516965 9.122776 2.098427 4.281020 8.826061 6.535974 5.581443 6.430696 4.034631 4.214493 5.287229 9.049124 8.445067 1.091606 5.276530 6.057197 7.397330 3.559328 5.536529 8.196921 9.567123 9.804530 8.565975 7.489921 9.262298 1.794834 0.000000 9.793213 4.525609 3.534163 4.041373 10.175727 10.554252 2.036501 4.493936 10.327678 8.030239 7.210922 7.710143 5.363621 5.822493 6.430097 10.386685 10.001106 1.088175 5.129738 7.773904 8.579055 5.286586 6.411664 9.455818 10.854492 11.121681 10.212679 9.009190 10.771045 1.787385 1.786655 0.000000 8.149464 3.149863 2.957163 4.264227 9.237106 8.510244 3.841574 2.097630 8.072405 6.688454 6.765495 5.756014 4.797658 5.894083 4.706671 7.327370 8.123419 5.075649 1.091213 7.693931 6.072614 6.268791 4.147003 6.243490 7.623748 7.824724 8.898223 7.204330 8.563191 5.059957 5.690081 5.696099 0.000000 9.252355 3.795377 2.948765 4.324765 10.230229 9.619176 3.020870 2.099080 9.408506 7.628117 7.531447 6.697804 5.287182 6.432557 5.436750 8.809801 9.440679 4.280699 1.091437 8.457032 7.111292 6.624693 4.810767 7.740648 9.075729 9.405814 10.102977 8.486297 9.990222 4.424886 5.090480 4.596150 1.794529 0.000000 8.577507 4.507261 3.535264 4.488377 9.716108 8.694784 4.106244 2.035759 8.768178 7.082368 7.309822 5.932447 5.117769 6.423327 4.802802 8.008378 9.063391 5.528785 1.088204 8.332321 6.099317 6.889969 3.936522 6.990883 8.085543 8.639106 9.809100 8.233992 9.609342 5.825456 6.123475 5.932631 1.787052 1.786999 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8025,-.2342,-.4451;-2.6922,.2999,1.8916;-3.1486,.0726,.0161;-2.0841,-.7807,-.873;4.3812,-1.5689,-.2495;4.2871,.6118,-1.5424;-4.5022,-.7032,-.3333;-3.2875,1.3913,-.8766;4.0715,.6214,.9792;2.0281,-.4204,-.6269;1.4006,-1.528,-.0557;1.3029,.5818,-1.2726;-.7029,-.6291,-.7705;.016,-1.6307,-.1284;-.0814,.4739,-1.348;3.6111,2.0217,.959;3.6891,-.0915,2.2117;-4.8368,-1.9777,.2833;-4.0641,2.5406,-.438;1.9809,-2.3009,.4312;1.8083,1.4265,-1.7227;-.5076,-2.4752,.3014;-.6745,1.2281,-1.8492;2.5189,2.097,1.0314;3.9584,2.5201,.0561;4.0558,2.5212,1.8209;4.0902,-1.1031,2.2024;2.6009,-.1221,2.3491;4.1343,.4474,3.0494;-4.9777,-1.8495,1.3578;-4.0524,-2.7101,.0831;-5.7687,-2.2909,-.1831;-3.6413,2.9512,.4804;-5.107,2.2562,-.2872;-3.9868,3.2675,-1.2442; 0.6433333 0.1303522 0.1281440 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 552 552 552 552 552 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.66763233672 -1959.66763233668 0.000000000043 -1959.66763234 2 1.954750303872e+03 -8.633277463058e+03 2.715336244184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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. PT416.600S 2024-09-19T14:20:22.000 -89.07595 -88.81956 -77.21721 -19.18350 -19.17151 -19.17145 -19.13206 -19.13199 -14.35870 -10.26432 -10.22958 -10.22946 -10.22298 -10.20560 -10.20538 -10.20077 -10.20075 -10.19693 -10.19658 -8.13781 -7.90754 -6.69738 -6.10063 -6.10010 -6.09884 -5.87197 -5.86415 -5.86407 -4.85988 -4.85926 -4.85759 -1.13439 -1.11887 -1.06841 -1.05307 -1.02458 -0.94605 -0.88885 -0.79729 -0.77921 -0.76371 -0.72391 -0.71848 -0.71447 -0.70838 -0.66183 -0.64454 -0.60645 -0.58484 -0.55524 -0.54356 -0.53447 -0.52199 -0.50797 -0.49324 -0.48666 -0.47530 -0.47303 -0.46897 -0.46624 -0.46054 -0.45516 -0.45128 -0.44959 -0.42525 -0.41830 -0.41480 -0.40508 -0.39382 -0.38651 -0.38443 -0.36793 -0.36160 -0.35451 -0.35126 -0.34131 -0.33773 -0.33194 -0.32550 -0.32353 -0.28539 -0.28274 -0.26497 -0.26074 -0.25894 -0.05197 -0.03820 -0.00530 0.00735 0.01360 0.01713 0.01810 0.02342 0.02625 0.02712 0.03337 0.03677 0.04245 0.04534 0.04852 0.05136 0.05818 0.05983 0.06369 0.06851 0.07005 0.07148 0.07331 0.07716 0.07952 0.08175 0.08355 0.08628 0.09341 0.09634 0.09907 0.09968 0.10708 0.11057 0.11272 0.11516 0.11637 0.11976 0.12374 0.12935 0.13140 0.13627 0.13665 0.14073 0.14623 0.14921 0.15426 0.15852 0.16107 0.16593 0.16899 0.17383 0.17692 0.18012 0.18155 0.18821 0.19195 0.19235 0.19972 0.20116 0.20490 0.20850 0.20992 0.21241 0.21670 0.22074 0.22288 0.22873 0.23052 0.23322 0.23580 0.23999 0.24277 0.24433 0.24859 0.25521 0.25936 0.26103 0.26574 0.27017 0.27383 0.27547 0.28064 0.28264 0.28756 0.29349 0.29665 0.29801 0.30546 0.30676 0.30901 0.31231 0.31370 0.32013 0.32040 0.32663 0.33283 0.33550 0.34144 0.34632 0.34860 0.35234 0.36321 0.36578 0.36932 0.37315 0.37865 0.38105 0.38603 0.38815 0.39189 0.40453 0.40730 0.42169 0.42595 0.42959 0.43482 0.43856 0.44889 0.45268 0.46272 0.47175 0.47253 0.48028 0.49633 0.50062 0.51824 0.52602 0.53640 0.54386 0.54806 0.55685 0.55832 0.56666 0.57914 0.58496 0.58787 0.59558 0.60401 0.60905 0.61705 0.61894 0.62092 0.62656 0.63951 0.64617 0.64985 0.65490 0.66345 0.67063 0.67668 0.68350 0.68397 0.68566 0.69997 0.71176 0.71256 0.71446 0.72678 0.72884 0.73566 0.74092 0.75217 0.75736 0.77023 0.77635 0.79204 0.81205 0.81664 0.82960 0.83310 0.84518 0.85161 0.85640 0.85864 0.86585 0.87139 0.87865 0.89752 0.90070 0.90745 0.92395 0.92965 0.93354 0.94574 0.94975 0.95902 0.97057 0.98207 0.99078 1.00908 1.01585 1.02398 1.02942 1.03929 1.04828 1.05293 1.05916 1.06559 1.06977 1.08063 1.08864 1.10342 1.11986 1.12852 1.13732 1.15248 1.16729 1.17764 1.18068 1.18927 1.20193 1.20785 1.21248 1.21644 1.23699 1.25366 1.26125 1.26545 1.26990 1.28897 1.30137 1.32047 1.33292 1.36134 1.36388 1.37875 1.40085 1.42493 1.43966 1.44814 1.44990 1.45310 1.47345 1.49340 1.49543 1.51611 1.51977 1.53886 1.54423 1.55174 1.55495 1.55859 1.56163 1.57162 1.57377 1.58583 1.59444 1.60490 1.60732 1.62156 1.62389 1.63253 1.64234 1.65441 1.66144 1.66812 1.67862 1.69217 1.69397 1.70227 1.70627 1.71149 1.71641 1.74845 1.75628 1.76356 1.77993 1.78037 1.79522 1.79960 1.81470 1.83849 1.84135 1.84464 1.86096 1.88009 1.88400 1.90855 1.91703 1.92428 1.93415 1.95046 1.95852 1.96068 1.96800 1.97907 2.00370 2.01405 2.04038 2.05144 2.07146 2.07371 2.07671 2.09099 2.09559 2.10895 2.11347 2.12586 2.14130 2.17144 2.17480 2.18104 2.19128 2.22720 2.25623 2.31192 2.32910 2.34662 2.39709 2.40866 2.42475 2.43150 2.44238 2.44948 2.45088 2.47982 2.49162 2.49798 2.50820 2.52623 2.53768 2.54855 2.55082 2.56892 2.59891 2.60228 2.61637 2.62103 2.62528 2.63281 2.64175 2.65932 2.66216 2.68569 2.69280 2.70820 2.72845 2.73367 2.73778 2.75334 2.76489 2.76779 2.78103 2.78293 2.80180 2.80728 2.82106 2.82700 2.84158 2.86691 2.87408 2.88423 2.88659 2.89865 2.90906 2.91177 2.93254 2.95297 2.96466 2.98637 3.00055 3.00905 3.01766 3.02876 3.03189 3.04419 3.06808 3.08318 3.09240 3.11137 3.11714 3.11952 3.19207 3.23078 3.25250 3.29873 3.35156 3.39808 3.41814 3.44701 3.46382 3.48618 3.49726 3.60730 3.60865 3.62573 3.63627 3.77436 3.77801 3.77969 3.78301 3.79100 3.80219 3.80934 3.80994 3.82396 3.98138 3.99084 4.01113 4.04790 4.13580 4.14470 4.17189 4.42067 4.78937 4.82854 5.00702 5.02380 5.04421 5.06318 5.06788 5.07620 5.09064 5.09709 5.11138 5.15144 5.16408 5.31729 5.42844 5.48294 5.64081 7.23710 7.96765 8.18916 13.95522 13.97516 14.00457 17.36935 17.38164 17.38997 17.41664 17.48485 17.58840 23.57882 23.90188 23.90780 23.92078 23.93823 23.94668 23.95876 24.03712 24.08824 24.17403 35.45287 49.87552 49.87775 49.89510 49.91300 49.91930 163.35180 189.16530 189.30179 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 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 0.499193 -0.181316 0.151889 -0.129880 -0.306546 -0.305996 -0.145815 -0.203646 -0.080649 0.178532 -0.326520 -0.448611 -0.876570 0.187522 0.537237 -0.416799 -0.421490 -0.365581 -0.383209 0.190210 0.189897 0.181294 0.190931 0.183520 0.191051 0.179138 0.190473 0.183983 0.179352 0.200690 0.196024 0.189942 0.201285 0.199571 0.190897 -0.00000 -7.9095 2.2966 3.2355 8.8489 -153.3845 -117.7803 -140.6650 12.0585 22.5517 -4.4320 -16.1079 19.4963 -3.3884 12.0585 22.5517 -4.4320 -329.0818 20.2770 5.9034 -66.0734 39.3129 83.3648 22.3698 5.6752 1.9577 19.9374 -9228.3150 -1167.7581 -1094.2450 284.3862 362.5883 35.2102 -38.7434 144.3279 -6.2583 -1446.4765 -1716.9482 -387.5241 -15.8639 55.4946 1.3357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Famphur CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1959.6676323 RMSD=9.283e-10 Dipole=3.1085915,-0.4741742,1.4940664 Quadrupole=-11.8543021,14.9633322,-3.1090302,3.5582339,-18.6629842,-2.0678335 PG=C01 [X(C10H16N1O5P1S2)] 0 -3.8098486976 0.2314015535 -0.4656298634 0 2.6716951553 0.4444042832 1.9575103129 0 3.139743636 0.1268195298 0.0980624893 0 2.0760273101 0.6798517715 -1.0039538821 0 -4.3983875859 1.5612770731 -0.6647543861 0 -4.2813085869 -0.8981314521 -1.2757599066 0 4.4907429476 0.7804241344 -0.4529674956 0 3.2932773843 -1.3916086615 -0.3772066071 0 -4.0832586691 -0.180849171 1.1431593419 0 -2.0353679879 0.3720080741 -0.6846410713 0 -1.4190755347 1.6021102216 -0.4529108101 0 -1.2992669369 -0.7675954572 -1.0114958238 0 0.6951524043 0.5528835284 -0.8689123519 0 -0.0346479695 1.6908334064 -0.5453386884 0 0.0847628446 -0.6745905645 -1.1079356035 0 -3.6137937462 -1.5240909537 1.5285861643 0 -3.7140792668 0.859260368 2.1206255657 0 4.812781794 2.1810913007 -0.2271474338 0 4.0741683308 -2.3600762442 0.3770506198 0 -2.0076709538 2.4776274689 -0.2115154907 0 -1.7961498447 -1.710044514 -1.2021961673 0 0.4804867189 2.6274694589 -0.3738189326 0 0.6861980028 -1.5361514976 -1.3683003789 0 -2.521648881 -1.5664893402 1.6249286593 0 -3.9515870134 -2.2638084338 0.8054568873 0 -4.0612483552 -1.7584264347 2.4955084783 0 -4.1215655362 1.8222207329 1.8189919115 0 -2.6271025602 0.9369550875 2.2486492104 0 -4.161630976 0.5803010415 3.0756781074 0 4.947044013 2.3683025189 0.8394810641 0 4.0251999157 2.8186024778 -0.6332249443 0 5.7459275839 2.354578597 -0.7593753303 0 3.6475855163 -2.4928019655 1.3726194445 0 5.1141075313 -2.0357823584 0.4448367413 0 4.0071712164 -3.288534621 -0.1865671669 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8098,.2314,-.4656;2.6717,.4444,1.9575;3.1397,.1268,.0981;2.076,.6799,-1.004;-4.3984,1.5613,-.6648;-4.2813,-.8981,-1.2758;4.4907,.7804,-.453;3.2933,-1.3916,-.3772;-4.0833,-.1808,1.1432;-2.0354,.372,-.6846;-1.4191,1.6021,-.4529;-1.2993,-.7676,-1.0115;.6952,.5529,-.8689;-.0346,1.6908,-.5453;.0848,-.6746,-1.1079;-3.6138,-1.5241,1.5286;-3.7141,.8593,2.1206;4.8128,2.1811,-.2271;4.0742,-2.3601,.3771;-2.0077,2.4776,-.2115;-1.7961,-1.71,-1.2022;.4805,2.6275,-.3738;.6862,-1.5362,-1.3683;-2.5216,-1.5665,1.6249;-3.9516,-2.2638,.8055;-4.0612,-1.7584,2.4955;-4.1216,1.8222,1.819;-2.6271,.937,2.2486;-4.1616,.5803,3.0757;4.947,2.3683,.8395;4.0252,2.8186,-.6332;5.7459,2.3546,-.7594;3.6476,-2.4928,1.3726;5.1141,-2.0358,.4448;4.0072,-3.2885,-.1866; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Famphur CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 557 A 538 A 538 854 557 85 85 2003.5608999210 35 35 35 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 -0.0415201993 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.922961 0.000000 6.973200 1.943573 0.000000 5.927431 3.029938 1.628428 0.000000 1.467855 7.622975 7.711224 6.542936 0.000000 1.467798 7.784645 7.616425 6.555885 2.536873 0.000000 8.318738 3.038461 1.598760 2.478821 8.925874 8.969026 0.000000 7.286726 3.034503 1.598461 2.483034 8.244024 7.643642 2.481409 0.000000 1.683124 6.832533 7.304701 6.579339 2.530388 2.530788 8.774119 7.628285 0.000000 1.793465 5.398393 5.239706 4.135251 2.645490 2.647060 6.542981 5.621327 2.800065 0.000000 2.755867 4.887210 4.823161 3.656495 2.987113 3.888530 5.966668 5.583400 3.581097 1.395230 0.000000 2.756626 5.104163 4.662179 3.672570 3.892098 2.996573 6.019347 4.677946 3.568952 1.395484 2.437596 0.000000 4.534426 3.450674 2.663193 1.393260 5.196411 5.199628 3.825087 3.282237 5.236412 2.742702 2.396642 2.396185 0.000000 4.048263 3.891289 3.596786 2.384819 4.367295 5.026965 4.616984 4.539252 4.769221 2.400330 1.390343 2.803647 1.390050 0.000000 4.049861 4.164292 3.380769 2.410490 5.029329 4.375010 4.686012 3.367884 4.762732 2.401979 2.806057 1.390500 1.391546 2.434339 0.000000 2.664036 6.600479 7.098040 6.606450 3.865983 2.949874 8.655684 7.166396 1.474195 3.314362 4.303051 3.518712 5.350592 5.239006 4.620846 0.000000 2.663099 6.401314 7.183462 6.581832 2.952871 3.865955 8.599343 7.772299 1.474300 3.305300 3.527316 4.276466 5.335965 4.619209 5.216082 2.457831 0.000000 8.843524 3.517537 2.669242 3.216671 9.242365 9.658348 1.454844 3.885305 9.305699 7.097833 6.262766 6.831332 4.474125 4.882538 5.593288 9.371134 8.942407 0.000000 8.341678 3.511395 2.671261 3.891131 9.393965 8.641936 3.274936 1.454862 8.478182 6.776275 6.823744 5.773895 4.632009 5.843205 4.578362 7.818546 8.605869 4.640346 0.000000 2.891012 5.543928 5.667276 4.531727 2.600125 4.206874 6.720728 6.564944 3.634654 2.158297 1.082242 3.416618 3.382612 2.150187 3.888229 4.649875 3.312072 6.826914 7.793494 0.000000 2.892529 5.881074 5.424738 4.554631 4.214502 2.615460 6.803587 5.165683 3.615245 2.158711 3.416721 1.082344 3.382086 3.885913 2.149159 3.285663 4.617459 7.731082 6.113689 4.308455 0.000000 4.914931 3.873276 3.680702 2.595387 5.002482 5.993167 4.415880 4.905588 5.569169 3.393117 2.160082 3.885952 2.143620 1.082622 3.405749 6.133330 5.190684 4.357700 6.193058 2.497944 4.968230 0.000000 4.914620 4.350381 3.306899 2.641031 5.995169 5.009167 4.547408 2.792852 5.558056 3.393433 3.888290 2.158717 2.147914 3.407391 1.082498 5.184788 6.105165 5.669993 3.899160 4.970463 2.493969 4.285680 0.000000 3.043404 5.578990 6.103276 5.752886 4.306706 3.457904 7.681100 6.152438 2.142598 3.054235 3.946278 3.013832 4.588986 4.637390 3.880388 1.097205 2.748066 8.442063 6.759570 4.471195 2.922258 5.531465 4.387553 0.000000 2.803894 7.247724 7.516813 6.947751 4.122188 2.511026 9.062225 7.392394 2.114261 3.583269 4.789826 3.546093 5.685900 5.727674 4.741182 1.088211 3.397004 9.881172 8.037758 5.224391 2.997204 6.705115 5.173370 1.789556 0.000000 3.576445 7.104536 7.820242 7.473794 4.595798 3.874403 9.395522 7.904182 2.078000 4.330854 5.193020 4.572676 6.267761 6.112091 5.599010 1.090902 2.667086 10.083703 8.428218 5.430406 4.336592 6.935163 6.125085 1.779077 1.767402 0.000000 2.801316 6.932962 7.652620 6.905374 2.512711 4.123509 8.967664 8.374478 2.114357 3.567004 3.537434 4.762791 5.660108 4.723369 5.700366 3.397053 1.088265 9.172679 9.313477 3.003509 5.197310 5.160981 6.674735 3.752433 4.213286 3.644495 0.000000 3.043683 5.329599 6.207887 5.724068 3.466288 4.304114 7.614917 6.882458 2.142892 3.045243 3.033181 3.911162 4.572098 3.885296 4.606295 2.747508 1.097244 7.939101 7.699372 2.968127 4.427801 4.403668 5.493318 2.582127 3.752592 3.063135 1.789335 0.000000 3.575800 6.925541 7.898222 7.453971 3.874171 4.597292 9.346388 8.449053 2.078490 4.324856 4.584391 5.168650 6.256907 5.601521 6.091735 2.668723 1.090984 9.695941 9.151874 4.364062 5.398277 6.135078 6.908673 3.066419 3.645131 2.411705 1.767266 1.779313 0.000000 9.107844 3.182544 2.973261 3.806817 9.500058 10.015305 2.097616 4.283947 9.388118 7.420392 6.541010 7.230240 4.928787 5.214781 6.057508 9.429397 8.884458 1.091224 4.830457 7.034530 8.140763 4.635666 6.186588 8.478260 10.032111 10.045977 9.137687 7.835956 9.548062 0.000000 8.252859 3.765727 2.926518 2.917356 8.516965 9.122776 2.098427 4.281020 8.826061 6.535974 5.581443 6.430696 4.034631 4.214493 5.287229 9.049124 8.445067 1.091606 5.276530 6.057197 7.397330 3.559328 5.536529 8.196921 9.567123 9.804530 8.565975 7.489921 9.262298 1.794834 0.000000 9.793213 4.525609 3.534163 4.041373 10.175727 10.554252 2.036501 4.493936 10.327678 8.030239 7.210922 7.710143 5.363621 5.822493 6.430097 10.386685 10.001106 1.088175 5.129738 7.773904 8.579055 5.286586 6.411664 9.455818 10.854492 11.121681 10.212679 9.009190 10.771045 1.787385 1.786655 0.000000 8.149464 3.149863 2.957163 4.264227 9.237106 8.510244 3.841574 2.097630 8.072405 6.688454 6.765495 5.756014 4.797658 5.894083 4.706671 7.327370 8.123419 5.075649 1.091213 7.693931 6.072614 6.268791 4.147003 6.243490 7.623748 7.824724 8.898223 7.204330 8.563191 5.059957 5.690081 5.696099 0.000000 9.252355 3.795377 2.948765 4.324765 10.230229 9.619176 3.020870 2.099080 9.408506 7.628117 7.531447 6.697804 5.287182 6.432557 5.436750 8.809801 9.440679 4.280699 1.091437 8.457032 7.111292 6.624693 4.810767 7.740648 9.075729 9.405814 10.102977 8.486297 9.990222 4.424886 5.090480 4.596150 1.794529 0.000000 8.577507 4.507261 3.535264 4.488377 9.716108 8.694784 4.106244 2.035759 8.768178 7.082368 7.309822 5.932447 5.117769 6.423327 4.802802 8.008378 9.063391 5.528785 1.088204 8.332321 6.099317 6.889969 3.936522 6.990883 8.085543 8.639106 9.809100 8.233992 9.609342 5.825456 6.123475 5.932631 1.787052 1.786999 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8025,-.2342,-.4451;-2.6922,.2999,1.8916;-3.1486,.0726,.0161;-2.0841,-.7807,-.873;4.3812,-1.5689,-.2495;4.2871,.6118,-1.5424;-4.5022,-.7032,-.3333;-3.2875,1.3913,-.8766;4.0715,.6214,.9792;2.0281,-.4204,-.6269;1.4006,-1.528,-.0557;1.3029,.5818,-1.2726;-.7029,-.6291,-.7705;.016,-1.6307,-.1284;-.0814,.4739,-1.348;3.6111,2.0217,.959;3.6891,-.0915,2.2117;-4.8368,-1.9777,.2833;-4.0641,2.5406,-.438;1.9809,-2.3009,.4312;1.8083,1.4265,-1.7227;-.5076,-2.4752,.3014;-.6745,1.2281,-1.8492;2.5189,2.097,1.0314;3.9584,2.5201,.0561;4.0558,2.5212,1.8209;4.0902,-1.1031,2.2024;2.6009,-.1221,2.3491;4.1343,.4474,3.0494;-4.9777,-1.8495,1.3578;-4.0524,-2.7101,.0831;-5.7687,-2.2909,-.1831;-3.6413,2.9512,.4804;-5.107,2.2562,-.2872;-3.9868,3.2675,-1.2442; 0.6433333 0.1303522 0.1281440 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= 538 RedAO= T EigKep= 1.11D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 552 552 552 552 552 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.66763233672 -1959.66763233658 0.000000000140 -1959.66763234 2 1.954750303872e+03 -8.633277463058e+03 2.715336244184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414946511 LenY= 1414635705 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 4.9713 249.40 0.0601 0.000 83 86 0.10190 84 86 -0.34868 85 86 0.58268 -1959.48493990 2 Singlet-A 4.9929 248.32 0.0013 0.000 84 86 0.60437 85 86 0.35495 3 Singlet-A 5.1223 242.05 0.0451 0.000 81 86 0.12170 81 87 -0.15261 82 86 0.37643 83 86 -0.27518 83 87 -0.28213 85 86 0.14111 85 87 0.35869 4 Singlet-A 5.1770 239.49 0.1430 0.000 82 86 0.22110 83 86 0.62009 83 87 -0.12887 85 87 0.16662 5 Singlet-A 5.3741 230.71 0.0037 0.000 84 87 0.69852 6 Singlet-A 5.4157 228.93 0.0147 0.000 82 86 -0.13008 83 87 0.43562 85 87 0.52856 7 Singlet-A 5.6844 218.11 0.0228 0.000 81 87 0.45443 82 86 -0.29415 83 87 -0.39579 85 87 0.19160 8 Singlet-A 5.7507 215.60 0.1220 0.000 81 86 0.63047 82 86 -0.10606 82 87 0.25593 83 86 0.10075 9 Singlet-A 6.0263 205.74 0.0503 0.000 83 88 0.17267 84 88 0.21031 85 88 0.60517 85 89 -0.15710 10 Singlet-A 6.0540 204.80 0.0900 0.000 83 88 -0.10912 84 88 0.62334 84 89 -0.17664 85 88 -0.18653 PT11084.400S 2024-09-19T14:43:34.000 -89.07595 -88.81956 -77.21721 -19.18350 -19.17151 -19.17145 -19.13206 -19.13199 -14.35870 -10.26432 -10.22958 -10.22946 -10.22298 -10.20560 -10.20538 -10.20077 -10.20075 -10.19693 -10.19658 -8.13781 -7.90754 -6.69738 -6.10063 -6.10010 -6.09884 -5.87197 -5.86415 -5.86407 -4.85988 -4.85926 -4.85759 -1.13439 -1.11887 -1.06841 -1.05307 -1.02458 -0.94605 -0.88885 -0.79729 -0.77921 -0.76371 -0.72391 -0.71848 -0.71447 -0.70838 -0.66183 -0.64454 -0.60645 -0.58484 -0.55524 -0.54356 -0.53447 -0.52199 -0.50797 -0.49324 -0.48666 -0.47530 -0.47303 -0.46897 -0.46624 -0.46054 -0.45516 -0.45128 -0.44959 -0.42525 -0.41830 -0.41480 -0.40508 -0.39382 -0.38651 -0.38443 -0.36793 -0.36160 -0.35451 -0.35126 -0.34131 -0.33773 -0.33194 -0.32550 -0.32353 -0.28539 -0.28274 -0.26497 -0.26074 -0.25894 -0.05197 -0.03820 -0.00530 0.00735 0.01360 0.01713 0.01810 0.02342 0.02625 0.02712 0.03337 0.03677 0.04245 0.04534 0.04852 0.05136 0.05818 0.05983 0.06369 0.06851 0.07005 0.07148 0.07331 0.07716 0.07952 0.08175 0.08355 0.08628 0.09341 0.09634 0.09907 0.09968 0.10708 0.11057 0.11272 0.11516 0.11637 0.11976 0.12374 0.12935 0.13140 0.13627 0.13665 0.14073 0.14623 0.14921 0.15426 0.15852 0.16107 0.16593 0.16899 0.17383 0.17692 0.18012 0.18155 0.18821 0.19195 0.19235 0.19972 0.20116 0.20490 0.20850 0.20992 0.21241 0.21670 0.22074 0.22288 0.22873 0.23052 0.23322 0.23580 0.23999 0.24277 0.24433 0.24859 0.25521 0.25936 0.26103 0.26574 0.27017 0.27383 0.27547 0.28064 0.28264 0.28756 0.29349 0.29665 0.29801 0.30546 0.30676 0.30901 0.31231 0.31370 0.32013 0.32040 0.32663 0.33283 0.33550 0.34144 0.34632 0.34860 0.35234 0.36321 0.36578 0.36932 0.37315 0.37865 0.38105 0.38603 0.38815 0.39189 0.40453 0.40730 0.42169 0.42595 0.42959 0.43482 0.43856 0.44889 0.45268 0.46272 0.47175 0.47253 0.48028 0.49633 0.50062 0.51824 0.52602 0.53640 0.54386 0.54806 0.55685 0.55832 0.56666 0.57914 0.58496 0.58787 0.59558 0.60401 0.60905 0.61705 0.61894 0.62092 0.62656 0.63951 0.64617 0.64985 0.65490 0.66345 0.67063 0.67668 0.68350 0.68397 0.68566 0.69997 0.71176 0.71256 0.71446 0.72678 0.72884 0.73566 0.74092 0.75217 0.75736 0.77023 0.77635 0.79204 0.81205 0.81664 0.82960 0.83310 0.84518 0.85161 0.85640 0.85864 0.86585 0.87139 0.87865 0.89752 0.90070 0.90745 0.92395 0.92965 0.93354 0.94574 0.94975 0.95902 0.97057 0.98207 0.99078 1.00908 1.01585 1.02398 1.02942 1.03929 1.04828 1.05293 1.05916 1.06559 1.06977 1.08063 1.08864 1.10342 1.11986 1.12852 1.13732 1.15248 1.16729 1.17764 1.18068 1.18927 1.20193 1.20785 1.21248 1.21644 1.23699 1.25366 1.26125 1.26545 1.26990 1.28897 1.30137 1.32047 1.33292 1.36134 1.36388 1.37875 1.40085 1.42493 1.43966 1.44814 1.44990 1.45310 1.47345 1.49340 1.49543 1.51611 1.51977 1.53886 1.54423 1.55174 1.55495 1.55859 1.56163 1.57162 1.57377 1.58583 1.59444 1.60490 1.60732 1.62156 1.62389 1.63253 1.64234 1.65441 1.66144 1.66812 1.67862 1.69217 1.69397 1.70227 1.70627 1.71149 1.71641 1.74845 1.75628 1.76356 1.77993 1.78037 1.79522 1.79960 1.81470 1.83849 1.84135 1.84464 1.86096 1.88009 1.88400 1.90855 1.91703 1.92428 1.93415 1.95046 1.95852 1.96068 1.96800 1.97907 2.00370 2.01405 2.04038 2.05144 2.07146 2.07371 2.07671 2.09099 2.09559 2.10895 2.11347 2.12586 2.14130 2.17144 2.17480 2.18104 2.19128 2.22720 2.25623 2.31192 2.32910 2.34662 2.39709 2.40866 2.42475 2.43150 2.44238 2.44948 2.45088 2.47982 2.49162 2.49798 2.50820 2.52623 2.53768 2.54855 2.55082 2.56892 2.59891 2.60228 2.61637 2.62103 2.62528 2.63281 2.64175 2.65932 2.66216 2.68569 2.69280 2.70820 2.72845 2.73367 2.73778 2.75334 2.76489 2.76779 2.78103 2.78293 2.80180 2.80728 2.82106 2.82700 2.84158 2.86691 2.87408 2.88423 2.88659 2.89865 2.90906 2.91177 2.93254 2.95297 2.96466 2.98637 3.00055 3.00905 3.01766 3.02876 3.03189 3.04419 3.06808 3.08318 3.09240 3.11137 3.11714 3.11952 3.19207 3.23078 3.25250 3.29873 3.35156 3.39808 3.41814 3.44701 3.46382 3.48618 3.49726 3.60730 3.60865 3.62573 3.63627 3.77436 3.77801 3.77969 3.78301 3.79100 3.80219 3.80934 3.80994 3.82396 3.98138 3.99084 4.01113 4.04790 4.13580 4.14470 4.17189 4.42067 4.78937 4.82854 5.00702 5.02380 5.04421 5.06318 5.06788 5.07620 5.09064 5.09709 5.11138 5.15144 5.16408 5.31729 5.42844 5.48294 5.64081 7.23710 7.96765 8.18916 13.95522 13.97516 14.00457 17.36935 17.38164 17.38997 17.41664 17.48485 17.58840 23.57882 23.90188 23.90780 23.92078 23.93823 23.94668 23.95876 24.03712 24.08824 24.17403 35.45287 49.87552 49.87775 49.89510 49.91300 49.91930 163.35180 189.16530 189.30179 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 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 0.499193 -0.181316 0.151889 -0.129880 -0.306546 -0.305996 -0.145815 -0.203646 -0.080649 0.178532 -0.326520 -0.448611 -0.876571 0.187522 0.537237 -0.416799 -0.421490 -0.365581 -0.383209 0.190210 0.189897 0.181294 0.190931 0.183520 0.191051 0.179138 0.190473 0.183983 0.179352 0.200690 0.196024 0.189942 0.201285 0.199571 0.190897 -0.00000 -7.9095 2.2966 3.2355 8.8489 -153.3845 -117.7803 -140.6650 12.0585 22.5517 -4.4320 -16.1079 19.4963 -3.3884 12.0585 22.5517 -4.4320 -329.0818 20.2770 5.9034 -66.0734 39.3129 83.3648 22.3698 5.6752 1.9577 19.9374 -9228.3150 -1167.7581 -1094.2450 284.3862 362.5883 35.2102 -38.7434 144.3279 -6.2583 -1446.4765 -1716.9482 -387.5241 -15.8639 55.4946 1.3357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Famphur CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1959.6676323 RMSD=9.109e-10 PG=C01 [X(C10H16N1O5P1S2)] 0 -3.8098486976 0.2314015535 -0.4656298634 0 2.6716951553 0.4444042832 1.9575103129 0 3.139743636 0.1268195298 0.0980624893 0 2.0760273101 0.6798517715 -1.0039538821 0 -4.3983875859 1.5612770731 -0.6647543861 0 -4.2813085869 -0.8981314521 -1.2757599066 0 4.4907429476 0.7804241344 -0.4529674956 0 3.2932773843 -1.3916086615 -0.3772066071 0 -4.0832586691 -0.180849171 1.1431593419 0 -2.0353679879 0.3720080741 -0.6846410713 0 -1.4190755347 1.6021102216 -0.4529108101 0 -1.2992669369 -0.7675954572 -1.0114958238 0 0.6951524043 0.5528835284 -0.8689123519 0 -0.0346479695 1.6908334064 -0.5453386884 0 0.0847628446 -0.6745905645 -1.1079356035 0 -3.6137937462 -1.5240909537 1.5285861643 0 -3.7140792668 0.859260368 2.1206255657 0 4.812781794 2.1810913007 -0.2271474338 0 4.0741683308 -2.3600762442 0.3770506198 0 -2.0076709538 2.4776274689 -0.2115154907 0 -1.7961498447 -1.710044514 -1.2021961673 0 0.4804867189 2.6274694589 -0.3738189326 0 0.6861980028 -1.5361514976 -1.3683003789 0 -2.521648881 -1.5664893402 1.6249286593 0 -3.9515870134 -2.2638084338 0.8054568873 0 -4.0612483552 -1.7584264347 2.4955084783 0 -4.1215655362 1.8222207329 1.8189919115 0 -2.6271025602 0.9369550875 2.2486492104 0 -4.161630976 0.5803010415 3.0756781074 0 4.947044013 2.3683025189 0.8394810641 0 4.0251999157 2.8186024778 -0.6332249443 0 5.7459275839 2.354578597 -0.7593753303 0 3.6475855163 -2.4928019655 1.3726194445 0 5.1141075313 -2.0357823584 0.4448367413 0 4.0071712164 -3.288534621 -0.1865671669 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H16NO5PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8098,.2314,-.4656;2.6717,.4444,1.9575;3.1397,.1268,.0981;2.076,.6799,-1.004;-4.3984,1.5613,-.6648;-4.2813,-.8981,-1.2758;4.4907,.7804,-.453;3.2933,-1.3916,-.3772;-4.0833,-.1808,1.1432;-2.0354,.372,-.6846;-1.4191,1.6021,-.4529;-1.2993,-.7676,-1.0115;.6952,.5529,-.8689;-.0346,1.6908,-.5453;.0848,-.6746,-1.1079;-3.6138,-1.5241,1.5286;-3.7141,.8593,2.1206;4.8128,2.1811,-.2271;4.0742,-2.3601,.3771;-2.0077,2.4776,-.2115;-1.7961,-1.71,-1.2022;.4805,2.6275,-.3738;.6862,-1.5362,-1.3683;-2.5216,-1.5665,1.6249;-3.9516,-2.2638,.8055;-4.0612,-1.7584,2.4955;-4.1216,1.8222,1.819;-2.6271,.937,2.2486;-4.1616,.5803,3.0757;4.947,2.3683,.8395;4.0252,2.8186,-.6332;5.7459,2.3546,-.7594;3.6476,-2.4928,1.3726;5.1141,-2.0358,.4448;4.0072,-3.2885,-.1866; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Famphur CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1023 A 909 A 909 1320 1023 85 85 2003.5608999210 35 35 35 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 -0.0415201993 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.922961 0.000000 6.973200 1.943573 0.000000 5.927431 3.029938 1.628428 0.000000 1.467855 7.622975 7.711224 6.542936 0.000000 1.467798 7.784645 7.616425 6.555885 2.536873 0.000000 8.318738 3.038461 1.598760 2.478821 8.925874 8.969026 0.000000 7.286726 3.034503 1.598461 2.483034 8.244024 7.643642 2.481409 0.000000 1.683124 6.832533 7.304701 6.579339 2.530388 2.530788 8.774119 7.628285 0.000000 1.793465 5.398393 5.239706 4.135251 2.645490 2.647060 6.542981 5.621327 2.800065 0.000000 2.755867 4.887210 4.823161 3.656495 2.987113 3.888530 5.966668 5.583400 3.581097 1.395230 0.000000 2.756626 5.104163 4.662179 3.672570 3.892098 2.996573 6.019347 4.677946 3.568952 1.395484 2.437596 0.000000 4.534426 3.450674 2.663193 1.393260 5.196411 5.199628 3.825087 3.282237 5.236412 2.742702 2.396642 2.396185 0.000000 4.048263 3.891289 3.596786 2.384819 4.367295 5.026965 4.616984 4.539252 4.769221 2.400330 1.390343 2.803647 1.390050 0.000000 4.049861 4.164292 3.380769 2.410490 5.029329 4.375010 4.686012 3.367884 4.762732 2.401979 2.806057 1.390500 1.391546 2.434339 0.000000 2.664036 6.600479 7.098040 6.606450 3.865983 2.949874 8.655684 7.166396 1.474195 3.314362 4.303051 3.518712 5.350592 5.239006 4.620846 0.000000 2.663099 6.401314 7.183462 6.581832 2.952871 3.865955 8.599343 7.772299 1.474300 3.305300 3.527316 4.276466 5.335965 4.619209 5.216082 2.457831 0.000000 8.843524 3.517537 2.669242 3.216671 9.242365 9.658348 1.454844 3.885305 9.305699 7.097833 6.262766 6.831332 4.474125 4.882538 5.593288 9.371134 8.942407 0.000000 8.341678 3.511395 2.671261 3.891131 9.393965 8.641936 3.274936 1.454862 8.478182 6.776275 6.823744 5.773895 4.632009 5.843205 4.578362 7.818546 8.605869 4.640346 0.000000 2.891012 5.543928 5.667276 4.531727 2.600125 4.206874 6.720728 6.564944 3.634654 2.158297 1.082242 3.416618 3.382612 2.150187 3.888229 4.649875 3.312072 6.826914 7.793494 0.000000 2.892529 5.881074 5.424738 4.554631 4.214502 2.615460 6.803587 5.165683 3.615245 2.158711 3.416721 1.082344 3.382086 3.885913 2.149159 3.285663 4.617459 7.731082 6.113689 4.308455 0.000000 4.914931 3.873276 3.680702 2.595387 5.002482 5.993167 4.415880 4.905588 5.569169 3.393117 2.160082 3.885952 2.143620 1.082622 3.405749 6.133330 5.190684 4.357700 6.193058 2.497944 4.968230 0.000000 4.914620 4.350381 3.306899 2.641031 5.995169 5.009167 4.547408 2.792852 5.558056 3.393433 3.888290 2.158717 2.147914 3.407391 1.082498 5.184788 6.105165 5.669993 3.899160 4.970463 2.493969 4.285680 0.000000 3.043404 5.578990 6.103276 5.752886 4.306706 3.457904 7.681100 6.152438 2.142598 3.054235 3.946278 3.013832 4.588986 4.637390 3.880388 1.097205 2.748066 8.442063 6.759570 4.471195 2.922258 5.531465 4.387553 0.000000 2.803894 7.247724 7.516813 6.947751 4.122188 2.511026 9.062225 7.392394 2.114261 3.583269 4.789826 3.546093 5.685900 5.727674 4.741182 1.088211 3.397004 9.881172 8.037758 5.224391 2.997204 6.705115 5.173370 1.789556 0.000000 3.576445 7.104536 7.820242 7.473794 4.595798 3.874403 9.395522 7.904182 2.078000 4.330854 5.193020 4.572676 6.267761 6.112091 5.599010 1.090902 2.667086 10.083703 8.428218 5.430406 4.336592 6.935163 6.125085 1.779077 1.767402 0.000000 2.801316 6.932962 7.652620 6.905374 2.512711 4.123509 8.967664 8.374478 2.114357 3.567004 3.537434 4.762791 5.660108 4.723369 5.700366 3.397053 1.088265 9.172679 9.313477 3.003509 5.197310 5.160981 6.674735 3.752433 4.213286 3.644495 0.000000 3.043683 5.329599 6.207887 5.724068 3.466288 4.304114 7.614917 6.882458 2.142892 3.045243 3.033181 3.911162 4.572098 3.885296 4.606295 2.747508 1.097244 7.939101 7.699372 2.968127 4.427801 4.403668 5.493318 2.582127 3.752592 3.063135 1.789335 0.000000 3.575800 6.925541 7.898222 7.453971 3.874171 4.597292 9.346388 8.449053 2.078490 4.324856 4.584391 5.168650 6.256907 5.601521 6.091735 2.668723 1.090984 9.695941 9.151874 4.364062 5.398277 6.135078 6.908673 3.066419 3.645131 2.411705 1.767266 1.779313 0.000000 9.107844 3.182544 2.973261 3.806817 9.500058 10.015305 2.097616 4.283947 9.388118 7.420392 6.541010 7.230240 4.928787 5.214781 6.057508 9.429397 8.884458 1.091224 4.830457 7.034530 8.140763 4.635666 6.186588 8.478260 10.032111 10.045977 9.137687 7.835956 9.548062 0.000000 8.252859 3.765727 2.926518 2.917356 8.516965 9.122776 2.098427 4.281020 8.826061 6.535974 5.581443 6.430696 4.034631 4.214493 5.287229 9.049124 8.445067 1.091606 5.276530 6.057197 7.397330 3.559328 5.536529 8.196921 9.567123 9.804530 8.565975 7.489921 9.262298 1.794834 0.000000 9.793213 4.525609 3.534163 4.041373 10.175727 10.554252 2.036501 4.493936 10.327678 8.030239 7.210922 7.710143 5.363621 5.822493 6.430097 10.386685 10.001106 1.088175 5.129738 7.773904 8.579055 5.286586 6.411664 9.455818 10.854492 11.121681 10.212679 9.009190 10.771045 1.787385 1.786655 0.000000 8.149464 3.149863 2.957163 4.264227 9.237106 8.510244 3.841574 2.097630 8.072405 6.688454 6.765495 5.756014 4.797658 5.894083 4.706671 7.327370 8.123419 5.075649 1.091213 7.693931 6.072614 6.268791 4.147003 6.243490 7.623748 7.824724 8.898223 7.204330 8.563191 5.059957 5.690081 5.696099 0.000000 9.252355 3.795377 2.948765 4.324765 10.230229 9.619176 3.020870 2.099080 9.408506 7.628117 7.531447 6.697804 5.287182 6.432557 5.436750 8.809801 9.440679 4.280699 1.091437 8.457032 7.111292 6.624693 4.810767 7.740648 9.075729 9.405814 10.102977 8.486297 9.990222 4.424886 5.090480 4.596150 1.794529 0.000000 8.577507 4.507261 3.535264 4.488377 9.716108 8.694784 4.106244 2.035759 8.768178 7.082368 7.309822 5.932447 5.117769 6.423327 4.802802 8.008378 9.063391 5.528785 1.088204 8.332321 6.099317 6.889969 3.936522 6.990883 8.085543 8.639106 9.809100 8.233992 9.609342 5.825456 6.123475 5.932631 1.787052 1.786999 0.000000 C10H16NO5PS2 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 0 309.21446099999986 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/rA:35nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8025,-.2342,-.4451;-2.6922,.2999,1.8916;-3.1486,.0726,.0161;-2.0841,-.7807,-.873;4.3812,-1.5689,-.2495;4.2871,.6118,-1.5424;-4.5022,-.7032,-.3333;-3.2875,1.3913,-.8766;4.0715,.6214,.9792;2.0281,-.4204,-.6269;1.4006,-1.528,-.0557;1.3029,.5818,-1.2726;-.7029,-.6291,-.7705;.016,-1.6307,-.1284;-.0814,.4739,-1.348;3.6111,2.0217,.959;3.6891,-.0915,2.2117;-4.8368,-1.9777,.2833;-4.0641,2.5406,-.438;1.9809,-2.3009,.4312;1.8083,1.4265,-1.7227;-.5076,-2.4752,.3014;-.6745,1.2281,-1.8492;2.5189,2.097,1.0314;3.9584,2.5201,.0561;4.0558,2.5212,1.8209;4.0902,-1.1031,2.2024;2.6009,-.1221,2.3491;4.1343,.4474,3.0494;-4.9777,-1.8495,1.3578;-4.0524,-2.7101,.0831;-5.7687,-2.2909,-.1831;-3.6413,2.9512,.4804;-5.107,2.2562,-.2872;-3.9868,3.2675,-1.2442; 0.6433333 0.1303522 0.1281440 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= 909 RedAO= T EigKep= 1.07D-06 NBF= 909 NBsUse= 907 1.00D-06 EigRej= 8.18D-07 NBFU= 907 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1011 1011 1011 1011 1011 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1959.67241228457 -1959.81080163100 -0.138389346435 -1959.80528464824 0.005516982761 -1959.81542906945 -0.010144421205 -1959.81561809421 -0.000189024759 -1959.81564488288 -0.000026788677 -1959.81564775371 -0.000002870826 -1959.81564791426 -0.000000160546 -1959.81564794302 -0.000000028769 -1959.81564794409 -0.000000001060 -1959.81564794422 -0.000000000139 -1959.81564794436 -0.000000000136 -1959.81564794 12 1.954234665935e+03 -8.634047355724e+03 2.716473759180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413466983 LenY= 1412419431 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. PT10999.800S 2024-09-19T15:06:34.000 -89.05538 -88.81567 -77.20094 -19.18118 -19.16910 -19.16908 -19.12963 -19.12955 -14.35662 -10.26114 -10.22663 -10.22654 -10.21827 -10.20246 -10.20227 -10.19812 -10.19809 -10.19389 -10.19352 -8.11101 -7.90315 -6.67717 -6.07421 -6.07358 -6.07309 -5.86659 -5.86039 -5.86032 -4.84018 -4.83945 -4.83763 -1.11914 -1.11051 -1.06197 -1.04667 -1.01329 -0.94024 -0.88467 -0.79088 -0.77607 -0.75606 -0.72146 -0.71143 -0.70827 -0.70479 -0.65584 -0.64123 -0.60081 -0.58147 -0.55066 -0.53784 -0.52960 -0.51557 -0.50377 -0.48995 -0.48250 -0.47281 -0.47117 -0.46683 -0.46433 -0.45815 -0.45321 -0.44807 -0.44688 -0.42108 -0.41495 -0.41128 -0.40370 -0.39154 -0.38479 -0.38227 -0.36565 -0.36037 -0.35235 -0.34906 -0.34030 -0.33606 -0.33008 -0.32423 -0.32276 -0.28400 -0.28130 -0.26356 -0.25918 -0.25738 -0.05069 -0.03726 -0.00481 0.00786 0.01321 0.01665 0.01930 0.02294 0.02594 0.02753 0.03257 0.03623 0.04215 0.04406 0.04784 0.05051 0.05790 0.05891 0.06290 0.06820 0.06990 0.07121 0.07188 0.07645 0.07782 0.08142 0.08346 0.08486 0.09188 0.09596 0.09771 0.09962 0.10626 0.10942 0.11178 0.11431 0.11578 0.11898 0.12138 0.12675 0.13175 0.13390 0.13497 0.13893 0.14103 0.14663 0.15075 0.15633 0.15697 0.16132 0.16570 0.16814 0.17357 0.17543 0.17778 0.18245 0.18593 0.18721 0.19378 0.19688 0.19764 0.20234 0.20323 0.20491 0.20859 0.21436 0.21590 0.22038 0.22344 0.22710 0.22939 0.23042 0.23671 0.23799 0.23920 0.24091 0.25092 0.25243 0.25606 0.25760 0.26369 0.26609 0.27038 0.27274 0.27611 0.27793 0.28036 0.28597 0.29146 0.29405 0.29842 0.29974 0.30230 0.30540 0.30755 0.31091 0.31512 0.31688 0.32078 0.32199 0.32791 0.32890 0.33195 0.33526 0.33863 0.34468 0.34571 0.35002 0.35307 0.35366 0.36022 0.36471 0.36671 0.37535 0.37998 0.38289 0.38699 0.38872 0.39591 0.39859 0.40257 0.40709 0.41275 0.42046 0.42623 0.42839 0.43244 0.44022 0.44606 0.44795 0.45101 0.45680 0.45957 0.46064 0.46646 0.46976 0.47350 0.47401 0.48403 0.49169 0.49376 0.49916 0.49998 0.51013 0.51062 0.51642 0.51833 0.52240 0.53288 0.53687 0.54090 0.54589 0.55258 0.55688 0.55986 0.56261 0.56456 0.56661 0.57173 0.57445 0.58139 0.58659 0.59096 0.59968 0.60310 0.60791 0.61061 0.62008 0.62223 0.62740 0.63304 0.63698 0.64044 0.64814 0.65457 0.65575 0.66357 0.66633 0.66929 0.67758 0.68183 0.68214 0.69309 0.69727 0.70204 0.70892 0.71383 0.71957 0.72554 0.73140 0.73364 0.74165 0.74599 0.75067 0.75636 0.75764 0.76204 0.76815 0.76987 0.77849 0.78867 0.79748 0.80211 0.81093 0.81602 0.81798 0.82793 0.82942 0.83376 0.83808 0.84358 0.85065 0.85211 0.85410 0.86474 0.87099 0.87736 0.88027 0.89225 0.90390 0.91374 0.91448 0.92122 0.93250 0.93988 0.94333 0.95154 0.95380 0.95847 0.96336 0.96831 0.97472 0.97875 0.98528 0.98992 0.99468 0.99871 1.00188 1.00859 1.01991 1.02109 1.02591 1.03080 1.03500 1.04393 1.05252 1.06065 1.06239 1.07018 1.07189 1.07666 1.08239 1.09401 1.09866 1.10414 1.10717 1.11203 1.11342 1.11900 1.12405 1.12929 1.13478 1.13695 1.13923 1.14426 1.14916 1.15370 1.16436 1.16502 1.17344 1.17839 1.18173 1.18524 1.18789 1.19167 1.19388 1.20186 1.20958 1.21246 1.21454 1.22145 1.22646 1.22867 1.23114 1.23788 1.24588 1.24628 1.24835 1.25050 1.26013 1.26476 1.27035 1.27944 1.28232 1.28676 1.29005 1.29325 1.29921 1.30104 1.31331 1.31694 1.32056 1.32977 1.33575 1.34078 1.34232 1.35199 1.35382 1.36063 1.36675 1.37069 1.37571 1.37676 1.38352 1.38873 1.39667 1.40401 1.41308 1.42474 1.42711 1.43083 1.43513 1.43774 1.44500 1.45331 1.45733 1.46301 1.47905 1.48719 1.48739 1.49685 1.50351 1.50880 1.51190 1.51724 1.52554 1.53367 1.53609 1.54643 1.55171 1.56648 1.58217 1.58685 1.59442 1.61324 1.61644 1.62733 1.64130 1.65493 1.66209 1.67992 1.68598 1.69053 1.69761 1.70760 1.73388 1.73572 1.74053 1.75388 1.76356 1.76924 1.80042 1.80702 1.81301 1.81836 1.82581 1.83047 1.84166 1.85307 1.86510 1.87391 1.88003 1.89352 1.90412 1.90874 1.91086 1.92623 1.93060 1.93708 1.94694 1.94997 1.95720 1.96828 1.97517 1.97938 1.98913 1.99985 2.01402 2.02286 2.03182 2.04060 2.04659 2.05698 2.06858 2.07544 2.08075 2.09003 2.09512 2.09814 2.10700 2.10853 2.12181 2.12652 2.14824 2.15901 2.16867 2.17338 2.17805 2.19256 2.20924 2.21810 2.23206 2.24424 2.25248 2.25972 2.26473 2.27757 2.29471 2.30422 2.31074 2.31859 2.33862 2.34303 2.36485 2.37496 2.41209 2.41766 2.42193 2.44332 2.44661 2.46828 2.47131 2.48028 2.48558 2.49520 2.50892 2.55466 2.55660 2.55801 2.56442 2.61185 2.65627 2.66705 2.68963 2.69483 2.70631 2.73404 2.74238 2.77630 2.78569 2.79327 2.79811 2.81028 2.81084 2.81729 2.82813 2.83503 2.84073 2.85339 2.86472 2.87266 2.89227 2.90420 2.91033 2.92151 2.93002 2.93210 2.93474 2.94572 2.95249 2.96219 2.96864 2.98443 2.99667 3.00377 3.01881 3.02682 3.03414 3.03940 3.04591 3.05337 3.06674 3.07255 3.09183 3.10131 3.11539 3.14464 3.16617 3.19077 3.19391 3.20628 3.21528 3.24823 3.24993 3.25721 3.27121 3.27829 3.29061 3.29781 3.30153 3.30782 3.31639 3.31664 3.33147 3.33680 3.34077 3.34875 3.36499 3.37788 3.37969 3.39465 3.41024 3.41457 3.45164 3.46243 3.47527 3.48865 3.50169 3.50838 3.51389 3.51819 3.53226 3.53671 3.55130 3.55409 3.56506 3.56764 3.57942 3.58625 3.58722 3.59381 3.59960 3.60971 3.61363 3.61799 3.62086 3.62404 3.64836 3.66237 3.66531 3.66906 3.67888 3.70040 3.70847 3.71683 3.73851 3.74684 3.75524 3.77190 3.78186 3.78563 3.79935 3.80391 3.80824 3.81046 3.84145 3.84835 3.85456 3.85660 3.86423 3.91135 3.93497 3.93879 3.95157 3.97914 4.01747 4.06952 4.07438 4.10808 4.12840 4.15680 4.16235 4.17126 4.18075 4.20766 4.22721 4.23476 4.24323 4.25699 4.26277 4.27030 4.27659 4.28742 4.29005 4.29611 4.30552 4.32399 4.33365 4.33906 4.34943 4.35290 4.36754 4.36991 4.38048 4.39626 4.40450 4.40798 4.42673 4.43875 4.44321 4.44768 4.45403 4.46052 4.46735 4.47126 4.48240 4.49846 4.50112 4.52212 4.53600 4.54146 4.54259 4.55254 4.57904 4.59074 4.60041 4.60885 4.62965 4.70291 4.71169 4.71748 4.72779 4.74119 4.75389 4.76440 4.77814 4.79408 4.81608 4.83444 4.84477 4.86014 4.86294 4.86737 4.95994 4.96250 4.98527 5.01830 5.03445 5.03858 5.04103 5.05452 5.06843 5.07738 5.08117 5.09953 5.10892 5.12339 5.13763 5.15956 5.19193 5.19502 5.20042 5.21505 5.22506 5.23444 5.24395 5.25844 5.26214 5.28824 5.30599 5.34876 5.36468 5.37747 5.37800 5.40834 5.41801 5.44227 5.45660 5.47568 5.48907 5.53578 5.54082 5.54283 5.57006 5.60248 5.61319 5.63765 5.66214 5.66934 5.68791 5.71850 5.75232 5.75443 5.77163 5.77567 5.79720 5.80682 5.81182 5.81650 5.82504 5.82988 5.83577 5.86186 5.87220 5.90939 5.92342 5.93531 5.93752 5.97225 5.99302 6.05119 6.19309 6.27160 6.32019 6.34234 6.36233 6.42302 6.49158 6.61255 6.69646 6.72173 7.09230 7.13347 7.16099 7.19100 7.24410 7.24820 7.26358 7.26851 7.28163 7.30663 7.32889 7.33193 7.33360 7.33698 7.34195 7.36339 7.37001 7.41580 7.44775 7.46407 7.48541 7.56339 7.59981 7.61732 7.65893 7.78300 7.85009 7.87925 7.89117 7.91457 7.91789 7.92341 7.92598 7.92993 7.93948 7.96914 7.96933 7.99888 8.00408 8.07197 8.10020 8.11134 8.11446 8.14906 8.16401 8.26900 8.27674 8.29231 8.40578 8.45665 8.61278 9.16715 9.36767 10.43926 10.51294 10.63114 10.94419 11.18895 14.23646 14.24358 14.29538 14.34955 14.36361 14.37172 14.37721 14.38911 14.39197 14.39720 14.41289 14.42189 14.43273 14.45799 14.47136 14.47409 14.47942 14.50260 14.51846 14.58573 14.66279 14.67433 14.77551 14.78046 14.79407 14.87968 14.89517 15.01307 17.51833 17.52340 17.76850 17.87762 17.94886 18.30347 23.93844 24.25396 24.26222 24.32982 24.34098 24.94631 24.96290 25.36582 25.40915 25.79562 35.85203 50.09036 50.13282 50.14088 50.16925 50.21468 164.37269 189.34034 190.19016 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 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 1.062260 -0.643186 0.970150 -0.761323 -0.636904 -0.632410 -0.550059 -0.514482 -0.534880 -0.181977 -0.162844 0.094319 0.440191 -0.174526 -0.049307 -0.153978 -0.156882 -0.094791 -0.112407 0.168502 0.168381 0.165569 0.175739 0.185456 0.177505 0.160085 0.177269 0.186232 0.159947 0.184577 0.182902 0.168236 0.185715 0.180267 0.166653 -0.00000 -7.7253 2.2088 2.8526 8.5262 -150.8735 -117.3511 -139.4248 11.8558 22.9566 -4.3360 -14.9904 18.5321 -3.5417 11.8558 22.9566 -4.3360 -318.9478 18.8760 3.2919 -62.5424 37.9791 77.7872 21.6808 5.6573 0.7505 18.8252 -9107.8434 -1171.6992 -1092.5335 278.9145 367.9345 30.2196 -37.5151 139.4882 -6.8234 -1442.1283 -1700.4416 -386.8575 -16.5797 54.7332 1.6887 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Famphur CONF1octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1959.8156479 RMSD=5.773e-09 Dipole=3.0369493,-0.4849573,1.3394962 Quadrupole=-11.017386,14.2532578,-3.2358718,3.3394661,-18.9041775,-1.9645453 PG=C01[X(C10H16N1O5P1S2)] 0 -3.8098486976 0.2314015535 -0.4656298634 0 2.6716951553 0.4444042832 1.9575103129 0 3.139743636 0.1268195298 0.0980624893 0 2.0760273101 0.6798517715 -1.0039538821 0 -4.3983875859 1.5612770731 -0.6647543861 0 -4.2813085869 -0.8981314521 -1.2757599066 0 4.4907429476 0.7804241344 -0.4529674956 0 3.2932773843 -1.3916086615 -0.3772066071 0 -4.0832586691 -0.180849171 1.1431593419 0 -2.0353679879 0.3720080741 -0.6846410713 0 -1.4190755347 1.6021102216 -0.4529108101 0 -1.2992669369 -0.7675954572 -1.0114958238 0 0.6951524043 0.5528835284 -0.8689123519 0 -0.0346479695 1.6908334064 -0.5453386884 0 0.0847628446 -0.6745905645 -1.1079356035 0 -3.6137937462 -1.5240909537 1.5285861643 0 -3.7140792668 0.859260368 2.1206255657 0 4.812781794 2.1810913007 -0.2271474338 0 4.0741683308 -2.3600762442 0.3770506198 0 -2.0076709538 2.4776274689 -0.2115154907 0 -1.7961498447 -1.710044514 -1.2021961673 0 0.4804867189 2.6274694589 -0.3738189326 0 0.6861980028 -1.5361514976 -1.3683003789 0 -2.521648881 -1.5664893402 1.6249286593 0 -3.9515870134 -2.2638084338 0.8054568873 0 -4.0612483552 -1.7584264347 2.4955084783 0 -4.1215655362 1.8222207329 1.8189919115 0 -2.6271025602 0.9369550875 2.2486492104 0 -4.161630976 0.5803010415 3.0756781074 0 4.947044013 2.3683025189 0.8394810641 0 4.0251999157 2.8186024778 -0.6332249443 0 5.7459275839 2.354578597 -0.7593753303 0 3.6475855163 -2.4928019655 1.3726194445 0 5.1141075313 -2.0357823584 0.4448367413 0 4.0071712164 -3.288534621 -0.1865671669