Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization pyriftalid CONF2 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 83 83 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C15H14N2O4S)] C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 304.2364999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3926,2.0063,-.3988;-2.2845,-1.6023,-1.5861;-.2901,-.7289,-2.0258;4.7922,-.058,-.3418;1.3346,-2.3603,1.7409;2.6829,.8256,-.3156;.9336,-.3326,.7669;-3.4567,-1.3166,-.8057;-3.0915,-.0603,-.0802;-1.8147,.3101,-.4481;-1.2095,1.4462,.0834;-1.3268,-.678,-1.423;-4.6637,-1.1864,-1.708;-3.8356,.7004,.8067;-1.9477,2.2117,.9735;-3.2474,1.8434,1.3232;1.435,.6672,.0797;3.522,-.1474,.0154;1.7791,-1.3087,1.0722;3.121,-1.2751,.7209;5.2161,1.0829,-1.0812;-.0531,-2.4308,2.0535;-3.5972,-2.1471,-.1081;-4.5429,-.3682,-2.4184;-4.838,-2.1104,-2.2593;-5.5503,-.989,-1.1055;-4.8405,.4165,1.0912;-1.5112,3.1004,1.4104;-3.797,2.4623,2.0203;3.8053,-2.0722,.9739;4.694,1.1644,-2.035;6.2771,.9348,-1.2666;5.0769,2.0056,-.5171;-.184,-3.3613,2.6004;-.6676,-2.458,1.1524;-.3738,-1.5984,2.6805; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478449/Gau-3288070.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478449/" 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 pyriftalid CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7644 1.7632 1.4369 1.3409 1.2003 1.3225 1.4241 1.323 1.4242 1.3186 1.3268 1.3127 1.327 1.496 1.5126 1.0936 1.3794 1.3853 1.3926 1.4714 1.3868 1.0903 1.09 1.09 1.3853 1.0823 1.3954 1.0822 1.0821 1.3893 1.3875 1.0806 1.0903 1.0872 1.0904 1.0873 1.0911 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.7974 112.3016 118.7033 118.5319 115.8194 115.9323 103.3711 110.1231 107.4713 114.3168 111.0843 110.0831 108.7896 129.8314 121.3659 121.3 107.6559 131.044 123.3172 118.9162 117.6413 121.775 107.8611 130.3593 111.402 110.878 109.5662 108.9213 108.3218 107.6422 117.6257 121.5307 120.8435 120.7273 119.8506 119.42 121.3188 119.7581 118.92 112.7583 119.6508 127.5877 119.3663 117.9853 122.6467 119.134 118.175 122.6909 115.3017 122.3347 122.3629 111.8105 105.6528 111.7973 109.1661 109.1618 109.1492 105.6708 111.6365 112.0288 109.0388 109.1933 109.1653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 30 -62.1465 122.0235 173.6731 -6.9227 -1.1424 121.3961 -118.6886 -177.7709 1.5214 -0.3816 179.1654 -60.8286 -179.4729 61.9101 2.8753 -177.2525 -179.6803 61.9108 -60.8742 179.8558 0.5093 -179.7696 0.7055 179.1201 -1.5732 -178.6741 1.4599 0.2842 178.9582 -119.4159 59.2582 115.2692 -66.0567 -61.2407 60.2429 178.9161 54.5979 176.0814 -65.2454 -179.5616 -58.078 60.5952 -179.5537 0.569 1.6388 -178.2386 -179.1161 0.9767 -0.5862 179.5066 -177.3665 -1.4868 2.4785 178.3583 -1.2837 177.9267 178.8553 -1.9343 176.4239 -4.1164 0.3571 179.8167 -0.5454 -179.898 179.3624 0.0099 0.6578 -179.9843 -178.8042 0.5537 179.7416 -0.5585 -0.7272 178.9726 179.7167 0.0169 -0.416 179.8842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 598 A 576 A 918 598 1986.3362477773 36 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= 576 RedAO= T EigKep= 1.19D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.83D-07 NBFU= 574 Berny optimization. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00556 0.00677 0.00969 0.01175 0.01281 0.01379 0.01554 0.01798 0.01904 0.02064 0.02124 0.02195 0.02229 0.02239 0.02252 0.02278 0.02310 0.02474 0.02572 0.02712 0.02784 0.03114 0.03417 0.04456 0.04998 0.05762 0.05865 0.05929 0.08731 0.10033 0.10197 0.10722 0.10771 0.10902 0.13977 0.15669 0.15729 0.15899 0.15994 0.15999 0.15999 0.16000 0.16001 0.16003 0.16008 0.16050 0.16070 0.16167 0.20901 0.22096 0.22847 0.23525 0.23782 0.23962 0.24726 0.24956 0.25000 0.25005 0.25104 0.25282 0.25708 0.26288 0.28680 0.29541 0.30283 0.30805 0.31197 0.34175 0.34395 0.34678 0.34760 0.34772 0.34798 0.34802 0.34814 0.34890 0.35121 0.35135 0.35719 0.35727 0.35743 0.35908 0.35982 0.39622 0.41441 0.42397 0.42727 0.45046 0.46256 0.46671 0.46955 0.47923 0.49134 0.52326 0.54514 0.57016 0.59606 0.60293 0.61940 0.62464 0.64758 1.02574 -1.37317406e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.38176 3.38245 2.76224 2.57450 2.28475 2.53331 2.72951 2.53499 2.73096 2.51482 2.52771 2.49945 2.52703 2.83796 2.86835 2.06666 2.62682 2.62719 2.65011 2.79218 2.63557 2.06485 2.06370 2.06546 2.63095 2.04777 2.64762 2.04744 2.04875 2.63425 2.62861 2.04153 2.06245 2.05736 2.06258 2.05730 2.06329 2.06186 1.79315 1.94749 2.06743 2.05878 2.01399 2.02002 1.80432 1.91104 1.85535 2.01078 1.93707 1.93447 1.90496 2.25651 2.12164 2.11030 1.88262 2.29026 2.16181 2.06686 2.05385 2.11403 1.88500 2.28401 1.92782 1.92409 1.90967 1.90664 1.90030 1.89483 2.05465 2.11619 2.11234 2.11014 2.08785 2.08510 2.11522 2.09155 2.07629 1.96946 2.08554 2.22813 2.08547 2.05194 2.14573 2.07677 2.06231 2.14411 2.01377 2.13268 2.13661 1.93215 1.83062 1.93253 1.92446 1.91848 1.92414 1.83041 1.92766 1.93621 1.92402 1.92497 1.91906 -1.06369 2.11798 3.07775 -0.07330 -0.00601 2.14553 -2.04708 -3.10488 0.02008 -0.01008 3.12276 -1.06039 -3.13593 1.07191 0.09271 -3.04756 3.11627 1.04366 -1.08881 3.13473 0.00354 -3.13308 0.01777 3.12245 -0.03015 -3.10352 0.03669 -0.01138 3.11667 -2.09555 1.03250 1.97126 -1.18387 -1.06135 1.04749 3.13014 0.96279 3.07164 -1.12890 -3.10270 -0.99385 1.08880 -3.12016 0.02324 0.03373 -3.10605 -3.13588 0.00791 -0.00930 3.13449 -3.13392 -0.03213 0.00538 3.10717 -0.02706 3.09571 3.11660 -0.04382 3.11169 -0.04457 0.00767 3.13460 -0.01538 -3.13960 3.12402 -0.00020 0.01621 3.14058 -3.11074 0.01363 3.13999 -0.01821 -0.01068 3.11430 3.12203 -0.00291 -0.01819 3.14005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00002 0.00003 0.00008 0.00001 0.00006 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00008 0.00008 -0.00000 -0.00000 3.38176 3.38245 2.76224 2.57451 2.28475 2.53330 2.72952 2.53499 2.73097 2.51481 2.52770 2.49945 2.52703 2.83795 2.86835 2.06666 2.62682 2.62719 2.65011 2.79218 2.63557 2.06485 2.06370 2.06546 2.63095 2.04777 2.64762 2.04744 2.04875 2.63426 2.62861 2.04153 2.06245 2.05736 2.06258 2.05730 2.06328 2.06186 1.79315 1.94748 2.06743 2.05879 2.01400 2.02003 1.80433 1.91103 1.85534 2.01077 1.93708 1.93447 1.90496 2.25651 2.12164 2.11030 1.88262 2.29027 2.16180 2.06687 2.05385 2.11402 1.88500 2.28401 1.92783 1.92409 1.90968 1.90664 1.90030 1.89482 2.05466 2.11620 2.11233 2.11014 2.08784 2.08511 2.11522 2.09154 2.07630 1.96947 2.08554 2.22813 2.08548 2.05194 2.14573 2.07677 2.06231 2.14411 2.01377 2.13268 2.13661 1.93216 1.83062 1.93253 1.92446 1.91848 1.92414 1.83041 1.92768 1.93621 1.92402 1.92496 1.91906 -1.06380 2.11787 3.07779 -0.07322 -0.00599 2.14554 -2.04707 -3.10496 0.02005 -0.01010 3.12268 -1.06034 -3.13587 1.07197 0.09295 -3.04740 3.11597 1.04336 -1.08912 3.13476 0.00353 -3.13311 0.01780 3.12239 -0.03017 -3.10358 0.03671 -0.01139 3.11668 -2.09554 1.03252 1.97126 -1.18386 -1.06137 1.04748 3.13012 0.96278 3.07162 -1.12892 -3.10270 -0.99386 1.08879 -3.12016 0.02323 0.03372 -3.10608 -3.13590 0.00790 -0.00930 3.13450 -3.13392 -0.03213 0.00541 3.10720 -0.02703 3.09579 3.11661 -0.04376 3.11171 -0.04456 0.00769 3.13461 -0.01536 -3.13959 3.12403 -0.00020 0.01618 3.14056 -3.11076 0.01362 3.14002 -0.01818 -0.01071 3.11427 3.12211 -0.00283 -0.01819 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000410 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.778170e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7896 1.7899 1.4617 1.3624 1.209 1.3406 1.4444 1.3415 1.4452 1.3308 1.3376 1.3227 1.3372 1.5018 1.5179 1.0936 1.3901 1.3903 1.4024 1.4776 1.3947 1.0927 1.0921 1.093 1.3922 1.0836 1.4011 1.0835 1.0842 1.394 1.391 1.0803 1.0914 1.0887 1.0915 1.0887 1.0918 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.7398 111.5829 118.4552 117.9596 115.3932 115.7389 103.3802 109.4944 106.3037 115.2095 110.9859 110.8367 109.146 129.2887 121.5608 120.9114 107.8661 131.2223 123.8627 118.4226 117.6767 121.125 108.0026 130.8639 110.4562 110.2423 109.4161 109.2427 108.8794 108.5657 117.723 121.2489 121.028 120.9023 119.6251 119.4673 121.1931 119.8369 118.9627 112.842 119.4927 127.6627 119.4889 117.5677 122.9414 118.99 118.1616 122.8483 115.3804 122.1938 122.4186 110.7041 104.8869 110.7261 110.2634 109.9208 110.2449 104.875 110.4469 110.9369 110.2382 110.2925 109.954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 -60.9451 121.3512 176.3422 -4.1997 -0.3444 122.9297 -117.289 -177.8966 1.1506 -0.5774 178.9209 -60.7559 -179.6753 61.4159 5.312 -174.6124 178.5489 59.7973 -62.3843 179.6068 0.2026 -179.5121 1.0179 178.9033 -1.7276 -177.8186 2.102 -0.652 178.5719 -120.066 59.1578 112.9451 -67.831 -60.8111 60.0169 179.3439 55.1641 175.992 -64.681 -177.7715 -56.9435 62.3835 -178.7721 1.3316 1.9328 -177.9634 -179.6725 0.4533 -0.533 179.5929 -179.5605 -1.8409 0.3082 178.0278 -1.5504 177.3712 178.568 -2.5105 178.2866 -2.5535 0.4397 179.5996 -0.8814 -179.8861 178.993 -0.0116 0.9289 179.9421 -178.2323 0.7808 179.9082 -1.0434 -0.6122 178.4362 178.8791 -0.1669 -1.0421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0379539856 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3926,2.0064,-.3989;-2.2845,-1.6023,-1.5861;-.2901,-.7289,-2.0258;4.7922,-.058,-.3418;1.3346,-2.3602,1.7409;2.6829,.8256,-.3156;.9336,-.3326,.7669;-3.4567,-1.3166,-.8057;-3.0915,-.0603,-.0802;-1.8147,.3101,-.4481;-1.2095,1.4462,.0834;-1.3268,-.678,-1.423;-4.6637,-1.1864,-1.708;-3.8356,.7004,.8067;-1.9477,2.2117,.9735;-3.2474,1.8434,1.3232;1.435,.6672,.0797;3.522,-.1474,.0154;1.7791,-1.3087,1.0722;3.121,-1.275,.7209;5.216,1.0829,-1.0812;-.0531,-2.4308,2.0535;-3.5972,-2.1471,-.1081;-4.5429,-.3682,-2.4184;-4.838,-2.1104,-2.2593;-5.5503,-.989,-1.1055;-4.8405,.4165,1.0912;-1.5112,3.1004,1.4104;-3.797,2.4623,2.0203;3.8053,-2.0722,.9739;4.694,1.1644,-2.035;6.2771,.9348,-1.2666;5.0769,2.0056,-.5171;-.184,-3.3614,2.6004;-.6676,-2.458,1.1524;-.3738,-1.5984,2.6805; 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10.360827 9.342827 7.596679 8.895763 4.019643 2.393449 4.746552 3.664340 0.000000 5.129500 4.146931 4.314251 5.948731 1.445163 4.907770 2.671668 4.393142 4.309207 4.038812 4.523386 3.957460 5.880975 5.032036 5.198916 5.429714 3.991440 4.738994 2.388693 3.661783 7.128636 0.000000 5.790890 2.056739 4.089304 8.697546 5.148187 6.982873 4.896503 1.093631 2.151232 3.054830 4.321904 3.013022 2.163534 3.010851 4.790412 4.265909 5.765345 7.410218 5.502813 6.800590 9.525323 3.919089 0.000000 5.940867 2.696513 4.307343 9.742192 7.411886 7.758683 6.344040 2.158038 2.784536 3.462651 4.594416 3.398726 1.092670 3.493589 5.039174 4.575544 6.644948 8.550144 7.290861 8.396985 10.183817 6.479051 3.069595 0.000000 6.997453 2.686725 4.787234 10.177694 7.246387 8.418822 6.731801 2.154889 3.478747 4.301614 5.634002 3.908187 1.092061 4.295212 6.159442 5.596962 7.306672 8.978524 7.421761 8.571505 10.818979 6.192551 2.484349 1.781307 0.000000 6.776641 3.378476 5.386812 10.543976 7.509038 8.574418 6.779343 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7.336349 1.788744 1.787650 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5199,-2.1003,.1939;-2.4059,1.3385,1.5492;-.4099,.4642,2.071;4.8984,.1371,.3975;1.3274,2.5799,-1.3881;2.7988,-.8254,.2673;.9965,.4073,-.6832;-3.5166,1.0862,.6331;-3.0545,-.1071,-.153;-1.7862,-.4754,.2807;-1.1076,-1.5518,-.3089;-1.3986,.4378,1.3757;-4.7929,.8815,1.4287;-3.7137,-.8104,-1.1547;-1.7655,-2.2597,-1.3145;-3.0556,-1.8975,-1.7235;1.5354,-.6593,-.1163;3.6059,.2191,.0512;1.817,1.4484,-.8592;3.1644,1.4137,-.5155;5.3712,-1.0835,1.0081;-.0949,2.6532,-1.6333;-3.5942,1.9702,-.0061;-4.6942,.0203,2.0939;-5.0151,1.771,2.0221;-5.6247,.7045,.7421;-4.7051,-.5228,-1.4844;-1.2679,-3.093,-1.7961;-3.5373,-2.4691,-2.5087;3.8214,2.2587,-.662;4.8441,-1.276,1.9442;6.4286,-.909,1.1998;5.2449,-1.929,.3295;-.2588,3.6533,-2.0309;-.6498,2.5213,-.7022;-.4044,1.9012,-2.3608; 0.4847679 0.1764630 0.1595189 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 -2.58182097e+00 -3.07246412e-02 -1.94817910e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002910842 0.012393358 -0.004254273 -0.002146890 -0.015655326 -0.009561365 0.014198263 -0.002084498 -0.009465393 0.012670468 -0.005865539 0.000277578 0.002703016 -0.012312288 0.006359222 0.005163041 0.008891965 -0.006282136 -0.010414310 -0.001392649 0.004237914 -0.009445208 0.000970690 0.006227580 -0.004221213 -0.001319686 0.002201240 0.002505310 -0.001452030 -0.001872286 -0.001570073 0.001532762 -0.000140363 -0.001235885 0.008911353 0.007277894 -0.004428651 -0.001014693 -0.002715655 -0.004766883 -0.001952218 0.001265364 0.000048786 0.004395401 0.003105616 -0.002150314 0.003362455 0.003340477 -0.001966656 0.001615975 -0.000774574 -0.006070513 -0.005165163 0.004267627 0.007832325 0.003996947 -0.003821856 0.003250591 -0.003912312 0.001437743 0.005955476 0.009119231 -0.006596214 -0.012135640 -0.002541513 0.003439939 0.001389313 -0.000781212 -0.000034968 0.001643746 0.001380786 -0.000781255 0.001026081 -0.001752349 -0.000779731 -0.001276806 0.000760346 0.001891287 -0.000915371 -0.000519692 0.000039622 0.000591369 0.000759580 0.000283410 -0.000770068 0.000854237 0.001029260 -0.000038185 0.000092679 -0.000171448 -0.001886705 -0.001154122 -0.000543634 0.001522527 -0.001335201 0.000390846 -0.001273931 0.000256452 0.001860888 0.001125312 -0.001559892 0.000670191 0.000896045 0.000696695 -0.002086887 0.001280796 0.001779470 0.000278340 0.015655326 0.004801025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1388.98386081476 -1388.98386910450 -0.000008289737 -1388.98386889037 0.000000214130 -1388.98386928440 -0.000000394034 -1388.98386928931 -0.000000004913 -1388.98386929110 -0.000000001789 -1388.98386929102 0.000000000085 -1388.98386929134 -0.000000000319 -1388.98386929109 0.000000000248 -1388.98386929122 -0.000000000135 -1388.98386929 10 1.384451904898e+03 -7.204208624173e+03 2.459157330548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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) PT107942.900S Sat Sep 7 00:20:12 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.061265 -0.058115 -0.346530 -0.200096 -0.200632 -0.051819 0.023120 -0.104715 0.298029 0.650402 0.138764 0.002628 -0.615766 -0.653062 -0.159661 -0.201426 -0.623240 0.165980 0.297369 -0.315943 -0.271314 -0.212593 0.223718 0.179483 0.177762 0.174279 0.162686 0.181323 0.173868 0.166424 0.177890 0.177308 0.175491 0.177891 0.175468 0.176295 -0.00000 -88.87113 -19.17562 -19.17155 -19.17145 -19.12160 -14.32085 -14.31854 -10.31529 -10.28694 -10.28648 -10.28382 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20592 -10.19685 -10.19523 -10.19443 -10.17974 -10.16922 -7.95738 -5.92139 -5.91717 -5.91141 -1.11726 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 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2.13305 2.14373 2.16270 2.17938 2.18683 2.20183 2.22122 2.24927 2.27208 2.27697 2.29197 2.30491 2.35229 2.35667 2.36616 2.37255 2.37762 2.40851 2.43797 2.45026 2.46675 2.47110 2.49352 2.50124 2.51903 2.52736 2.53379 2.54381 2.54857 2.56096 2.56854 2.58383 2.60818 2.61145 2.61973 2.63163 2.66368 2.66787 2.68771 2.70676 2.71046 2.71365 2.72932 2.73336 2.74451 2.75295 2.76025 2.76454 2.77030 2.77813 2.78666 2.79848 2.80404 2.81284 2.81736 2.83181 2.83623 2.84987 2.85730 2.86646 2.87519 2.87876 2.90687 2.92569 2.94383 2.95035 2.96717 2.98960 2.99730 3.02239 3.04792 3.05038 3.07314 3.09207 3.09767 3.11042 3.12502 3.14127 3.18269 3.18601 3.19431 3.20368 3.20973 3.22430 3.24014 3.29961 3.33231 3.33884 3.34614 3.38425 3.39040 3.39638 3.40914 3.43786 3.46882 3.53255 3.54815 3.56819 3.61990 3.67177 3.69398 3.77857 3.78294 3.78973 3.79775 3.80921 3.81479 3.82402 3.88529 3.91791 3.93674 3.96062 3.98024 3.99031 4.02242 4.07121 4.07548 4.12632 4.13358 4.18434 4.21257 4.29056 4.31254 4.33868 4.41014 4.58917 4.83412 4.87679 5.00289 5.02666 5.07699 5.10356 5.22262 5.26855 5.36285 5.38384 5.39726 5.66375 5.75623 5.82911 5.91827 8.04223 17.39238 17.56361 17.60203 23.54546 23.71649 23.81954 23.87275 23.89724 23.91927 23.92486 23.93268 23.93622 23.95508 23.96436 24.05670 24.07817 24.10131 24.16767 35.62838 35.69597 49.91800 49.94104 49.97718 50.06105 189.22582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.066958 -0.068251 -0.345514 -0.215365 -0.214818 -0.046293 0.032192 -0.123375 0.348927 0.798205 0.107623 -0.040117 -0.642431 -0.686860 -0.243186 -0.211121 -0.607584 0.177549 0.287350 -0.301537 -0.263592 -0.210827 0.229682 0.180981 0.178757 0.175234 0.165219 0.183495 0.176472 0.169576 0.179847 0.180012 0.177650 0.180532 0.179486 0.179039 -0.00000 -2.55689285e+00 -2.04237497e-01 -2.04110577e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4990 -0.5191 -5.1880 8.3319 -95.2200 -130.2609 -139.7901 -6.1991 10.8105 -1.3554 26.5370 -8.5039 -18.0331 -6.1991 10.8105 -1.3554 -43.6708 20.7153 -21.4977 -14.1009 -18.1043 13.5941 -3.7663 -12.0196 -22.2614 -10.9794 -5579.3491 -1841.4847 -1129.2912 -290.8059 204.7264 -28.3293 7.2496 44.3088 -11.8684 -1344.4436 -1201.0326 -465.9916 3.9893 54.7339 15.2987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1388.9838693 5.461E-9 2.958E-6 19.9710116,-6.2967575,-13.6742541,4.7891844,-7.215288,-1.9006395 C01 [X(C15H14N2O4S1)] -2.6424295 0.3249907 1.9124524 0.000002002 -0.000003352 -0.000003359 -0.000002423 -0.000005843 -0.000001949 -0.000002621 -0.000003755 0.000003151 -0.000003557 -0.000002820 0.000005361 0.000002662 0.000007453 0.000009621 0.000002608 -0.000006579 0.000002341 0.000001846 -0.000003244 0.000003719 0.000001453 0.000001064 0.000004885 -0.000000405 0.000000357 -0.000004457 0.000000551 0.000001788 -0.000001845 -0.000004164 0.000001652 0.000001599 0.000005669 -0.000000132 -0.000003597 0.000002876 -0.000000441 -0.000000593 0.000000997 0.000000007 -0.000003311 0.000000513 0.000000763 -0.000005796 -0.000001619 0.000001059 -0.000002499 -0.000000160 0.000006279 -0.000000874 0.000002626 0.000007980 0.000000383 -0.000005828 -0.000001133 -0.000003701 0.000000906 -0.000002327 0.000002736 0.000000351 0.000000014 -0.000001482 -0.000001855 0.000000654 -0.000001170 0.000000056 0.000000073 -0.000000014 0.000000904 -0.000002311 -0.000002255 0.000001074 -0.000003037 -0.000000055 -0.000000444 -0.000001253 -0.000001378 -0.000000966 0.000001911 -0.000002980 0.000000527 0.000001644 -0.000005405 -0.000001402 0.000001678 -0.000004718 -0.000000238 0.000000799 0.000004152 0.000000850 -0.000002538 0.000000741 0.000000481 -0.000002059 0.000002006 0.000000421 -0.000001016 0.000000818 -0.000001108 0.000002582 0.000003159 -0.000001229 0.000001422 0.000003576 -0.000001355 0.000002663 0.000003192 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4089,2.0421,-.471;-2.3398,-1.6335,-1.5464;-.3558,-.7444,-2.0882;4.8665,-.0335,-.2694;1.3128,-2.4047,1.6425;2.7315,.8557,-.3217;.9359,-.3355,.6924;-3.4945,-1.3266,-.7043;-3.1058,-.0384,-.0375;-1.8345,.3296,-.4627;-1.2176,1.4888,.0296;-1.372,-.6811,-1.4362;-4.7441,-1.2586,-1.5633;-3.8286,.7432,.8566;-1.9394,2.2755,.927;-3.2317,1.91,1.3263;1.4601,.6835,.0319;3.5647,-.1274,.0367;1.784,-1.3191,1.011;3.1422,-1.2698,.7146;5.3212,1.1313,-.9925;-.1149,-2.5059,1.8426;-3.5673,-2.1386,.0247;-4.6485,-.4712,-2.3148;-4.9115,-2.215,-2.0632;-5.6084,-1.0406,-.9307;-4.822,.4549,1.1797;-1.4906,3.1745,1.3322;-3.7639,2.5442,2.0262;3.8215,-2.068,.9765;4.8258,1.2009,-1.9626;6.3908,.978,-1.1255;5.1386,2.0397,-.4157;-.2601,-3.4627,2.3413;-.636,-2.4971,.8832;-.479,-1.6922,2.4717; Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization pyriftalid CONF2 octanol EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4089,2.0421,-.471;-2.3398,-1.6335,-1.5464;-.3558,-.7444,-2.0882;4.8665,-.0335,-.2694;1.3128,-2.4047,1.6425;2.7315,.8557,-.3217;.9359,-.3355,.6924;-3.4945,-1.3266,-.7043;-3.1058,-.0384,-.0375;-1.8345,.3296,-.4627;-1.2176,1.4888,.0296;-1.372,-.6811,-1.4362;-4.7441,-1.2586,-1.5633;-3.8286,.7432,.8566;-1.9394,2.2755,.927;-3.2317,1.91,1.3263;1.4601,.6835,.0319;3.5647,-.1274,.0367;1.784,-1.3191,1.011;3.1422,-1.2698,.7146;5.3212,1.1313,-.9925;-.1148,-2.5059,1.8426;-3.5673,-2.1386,.0247;-4.6485,-.4712,-2.3148;-4.9115,-2.215,-2.0632;-5.6084,-1.0406,-.9307;-4.822,.4549,1.1797;-1.4906,3.1745,1.3322;-3.7639,2.5442,2.0262;3.8215,-2.068,.9765;4.8258,1.2009,-1.9626;6.3908,.978,-1.1255;5.1386,2.0397,-.4157;-.2601,-3.4627,2.3413;-.636,-2.4971,.8832;-.479,-1.6922,2.4717; Optimization pyriftalid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7896 1.7899 1.4617 1.3624 1.209 1.3406 1.4444 1.3415 1.4452 1.3308 1.3376 1.3227 1.3372 1.5018 1.5179 1.0936 1.3901 1.3903 1.4024 1.4776 1.3947 1.0927 1.0921 1.093 1.3922 1.0836 1.4011 1.0835 1.0842 1.394 1.391 1.0803 1.0914 1.0887 1.0915 1.0887 1.0918 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.7398 111.5829 118.4552 117.9596 115.3932 115.7389 103.3802 109.4944 106.3037 115.2095 110.9859 110.8367 109.146 129.2887 121.5608 120.9114 107.8661 131.2223 123.8627 118.4226 117.6767 121.125 108.0026 130.8639 110.4562 110.2423 109.4161 109.2427 108.8794 108.5657 117.723 121.2489 121.028 120.9023 119.6251 119.4673 121.1931 119.8369 118.9627 112.842 119.4927 127.6627 119.4889 117.5677 122.9414 118.99 118.1616 122.8483 115.3804 122.1938 122.4186 110.7041 104.8869 110.7261 110.2634 109.9208 110.2449 104.875 110.4469 110.9369 110.2382 110.2925 109.954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 30 -60.9451 121.3512 176.3422 -4.1997 -0.3444 122.9297 -117.289 -177.8966 1.1506 -0.5774 178.9209 -60.7559 -179.6753 61.4159 5.312 -174.6124 178.5489 59.7973 -62.3843 179.6068 0.2026 -179.5121 1.0179 178.9033 -1.7276 -177.8186 2.102 -0.652 178.5719 -120.066 59.1578 112.9451 -67.831 -60.8111 60.0169 179.3439 55.1641 175.992 -64.681 -177.7715 -56.9435 62.3835 -178.7721 1.3316 1.9328 -177.9634 -179.6725 0.4533 -0.533 179.5929 -179.5605 -1.8409 0.3082 178.0278 -1.5504 177.3712 178.568 -2.5105 178.2866 -2.5535 0.4397 179.5996 -0.8814 -179.8861 178.993 -0.0116 0.9289 179.9421 -178.2323 0.7808 179.9082 -1.0434 -0.6122 178.4362 178.8791 -0.1669 -1.0421 179.9119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00300 0.00493 0.00500 0.00579 0.00820 0.01051 0.01099 0.01192 0.01334 0.01491 0.01593 0.01676 0.01871 0.01972 0.02055 0.02201 0.02382 0.02448 0.02667 0.02824 0.04003 0.04299 0.04431 0.04452 0.04669 0.05261 0.05324 0.05789 0.07017 0.08203 0.08293 0.08409 0.08422 0.09532 0.09993 0.10974 0.11303 0.11897 0.12292 0.12451 0.12585 0.12685 0.14480 0.15480 0.15741 0.16615 0.17018 0.17347 0.18543 0.18568 0.18596 0.18868 0.19035 0.19271 0.19937 0.20735 0.21271 0.21956 0.22622 0.23118 0.23353 0.23612 0.24764 0.25984 0.26627 0.27176 0.28448 0.30662 0.30753 0.32267 0.32737 0.33166 0.33613 0.33705 0.33715 0.33751 0.33760 0.33870 0.34280 0.34409 0.34450 0.35345 0.35593 0.35768 0.35816 0.35945 0.36068 0.36753 0.39922 0.40308 0.40851 0.42918 0.45053 0.46198 0.48438 0.50007 0.50867 0.51790 0.53445 0.55571 0.59793 0.83031 Angle between quadratic step and forces= 70.45 degrees. 1 2 0.00011620 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.38176 3.38245 2.76224 2.57450 2.28475 2.53331 2.72951 2.53499 2.73096 2.51482 2.52771 2.49945 2.52703 2.83796 2.86835 2.06666 2.62682 2.62719 2.65011 2.79218 2.63557 2.06485 2.06370 2.06546 2.63095 2.04777 2.64762 2.04744 2.04875 2.63425 2.62861 2.04153 2.06245 2.05736 2.06258 2.05730 2.06329 2.06186 1.79315 1.94749 2.06743 2.05878 2.01399 2.02002 1.80432 1.91104 1.85535 2.01078 1.93707 1.93447 1.90496 2.25651 2.12164 2.11030 1.88262 2.29026 2.16181 2.06686 2.05385 2.11403 1.88500 2.28401 1.92782 1.92409 1.90967 1.90664 1.90030 1.89483 2.05465 2.11619 2.11234 2.11014 2.08785 2.08510 2.11522 2.09155 2.07629 1.96946 2.08554 2.22813 2.08547 2.05194 2.14573 2.07677 2.06231 2.14411 2.01377 2.13268 2.13661 1.93215 1.83062 1.93253 1.92446 1.91848 1.92414 1.83041 1.92766 1.93621 1.92402 1.92497 1.91906 -1.06369 2.11798 3.07775 -0.07330 -0.00601 2.14553 -2.04708 -3.10488 0.02008 -0.01008 3.12276 -1.06039 -3.13593 1.07191 0.09271 -3.04756 3.11627 1.04366 -1.08881 3.13473 0.00354 -3.13308 0.01777 3.12245 -0.03015 -3.10352 0.03669 -0.01138 3.11667 -2.09555 1.03250 1.97126 -1.18387 -1.06135 1.04749 3.13014 0.96279 3.07164 -1.12890 -3.10270 -0.99385 1.08880 -3.12016 0.02324 0.03373 -3.10605 -3.13588 0.00791 -0.00930 3.13449 -3.13392 -0.03213 0.00538 3.10717 -0.02706 3.09571 3.11660 -0.04382 3.11169 -0.04457 0.00767 3.13460 -0.01538 -3.13960 3.12402 -0.00020 0.01621 3.14058 -3.11074 0.01363 3.13999 -0.01821 -0.01068 3.11430 3.12203 -0.00291 -0.01819 3.14005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00015 -0.00015 0.00005 0.00007 0.00003 0.00003 0.00002 -0.00008 -0.00005 -0.00007 -0.00009 0.00011 0.00010 0.00011 0.00025 0.00020 -0.00038 -0.00039 -0.00040 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00008 -0.00003 -0.00000 0.00004 0.00001 0.00005 0.00000 0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00006 0.00006 0.00005 0.00008 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00009 0.00007 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00015 -0.00015 0.00005 0.00007 0.00003 0.00003 0.00002 -0.00008 -0.00005 -0.00007 -0.00009 0.00011 0.00010 0.00011 0.00025 0.00020 -0.00038 -0.00039 -0.00040 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00008 -0.00003 -0.00000 0.00004 0.00001 0.00005 0.00000 0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00006 0.00006 0.00005 0.00008 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00009 0.00007 0.00003 0.00002 3.38177 3.38244 2.76225 2.57451 2.28475 2.53330 2.72952 2.53499 2.73097 2.51482 2.52770 2.49946 2.52703 2.83795 2.86835 2.06666 2.62682 2.62719 2.65011 2.79219 2.63556 2.06485 2.06370 2.06546 2.63095 2.04777 2.64762 2.04744 2.04875 2.63426 2.62861 2.04153 2.06245 2.05736 2.06258 2.05730 2.06328 2.06186 1.79315 1.94748 2.06743 2.05879 2.01400 2.02002 1.80433 1.91103 1.85535 2.01078 1.93708 1.93447 1.90496 2.25651 2.12164 2.11029 1.88262 2.29027 2.16179 2.06688 2.05386 2.11403 1.88500 2.28401 1.92783 1.92409 1.90968 1.90664 1.90030 1.89482 2.05466 2.11619 2.11233 2.11014 2.08784 2.08511 2.11521 2.09154 2.07630 1.96947 2.08555 2.22812 2.08548 2.05194 2.14573 2.07677 2.06230 2.14411 2.01377 2.13269 2.13661 1.93215 1.83062 1.93253 1.92446 1.91849 1.92414 1.83041 1.92768 1.93620 1.92402 1.92496 1.91906 -1.06384 2.11783 3.07781 -0.07323 -0.00598 2.14556 -2.04706 -3.10496 0.02003 -0.01014 3.12267 -1.06029 -3.13582 1.07202 0.09296 -3.04736 3.11589 1.04327 -1.08921 3.13476 0.00355 -3.13310 0.01776 3.12244 -0.03015 -3.10360 0.03666 -0.01138 3.11670 -2.09554 1.03254 1.97127 -1.18384 -1.06140 1.04745 3.13009 0.96275 3.07159 -1.12895 -3.10273 -0.99389 1.08876 -3.12015 0.02321 0.03371 -3.10611 -3.13590 0.00788 -0.00929 3.13450 -3.13391 -0.03212 0.00544 3.10723 -0.02701 3.09579 3.11661 -0.04378 3.11170 -0.04456 0.00769 3.13461 -0.01537 -3.13960 3.12403 -0.00019 0.01618 3.14056 -3.11076 0.01361 3.13999 -0.01819 -0.01070 3.11430 3.12211 -0.00284 -0.01815 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000479 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.717067e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7896 1.7899 1.4617 1.3624 1.209 1.3406 1.4444 1.3415 1.4452 1.3308 1.3376 1.3227 1.3372 1.5018 1.5179 1.0936 1.3901 1.3903 1.4024 1.4776 1.3947 1.0927 1.0921 1.093 1.3922 1.0836 1.4011 1.0835 1.0842 1.394 1.391 1.0803 1.0914 1.0887 1.0915 1.0887 1.0918 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.7398 111.5829 118.4552 117.9596 115.3932 115.7389 103.3802 109.4944 106.3037 115.2095 110.9859 110.8367 109.146 129.2887 121.5608 120.9114 107.8661 131.2223 123.8627 118.4226 117.6767 121.125 108.0026 130.8639 110.4562 110.2423 109.4161 109.2427 108.8794 108.5657 117.723 121.2489 121.028 120.9023 119.6251 119.4673 121.1931 119.8369 118.9627 112.842 119.4927 127.6627 119.4889 117.5677 122.9414 118.99 118.1616 122.8483 115.3804 122.1938 122.4186 110.7041 104.8869 110.7261 110.2634 109.9208 110.2449 104.875 110.4469 110.9369 110.2382 110.2925 109.954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 -60.9451 121.3512 176.3422 -4.1997 -0.3444 122.9297 -117.289 -177.8966 1.1506 -0.5774 178.9209 -60.7559 -179.6753 61.4159 5.312 -174.6124 178.5489 59.7973 -62.3843 179.6068 0.2026 -179.5121 1.0179 178.9033 -1.7276 -177.8186 2.102 -0.652 178.5719 -120.066 59.1578 112.9451 -67.831 -60.8111 60.0169 179.3439 55.1641 175.992 -64.681 -177.7715 -56.9435 62.3835 -178.7721 1.3316 1.9328 -177.9634 -179.6725 0.4533 -0.533 179.5929 -179.5605 -1.8409 0.3082 178.0278 -1.5504 177.3712 178.568 -2.5105 178.2866 -2.5535 0.4397 179.5996 -0.8814 -179.8861 178.993 -0.0116 0.9289 179.9421 -178.2323 0.7808 179.9082 -1.0434 -0.6122 178.4362 178.8791 -0.1669 -1.0421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1971.6493534396 36 36 36 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 -0.0381498936 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311299 2.240683 0.000000 4.921249 7.491474 5.575467 0.000000 5.005850 4.909765 4.411305 4.680492 0.000000 2.612303 5.780511 3.900275 2.313372 4.062161 0.000000 2.698935 4.174588 3.093105 4.057806 2.307934 2.381459 0.000000 5.161361 1.461716 3.479378 8.471608 5.457139 6.608479 4.749900 0.000000 4.107242 2.325500 3.502369 7.975654 5.286409 5.912162 4.117782 1.501785 0.000000 2.822394 2.298580 2.445923 6.713656 4.670592 4.598392 3.074393 2.357318 1.390054 0.000000 1.789550 3.673121 3.196109 6.278821 4.915737 4.014947 2.899169 3.694499 2.429353 1.402378 0.000000 3.393957 1.362365 1.209039 6.379626 4.433740 4.521314 3.158586 2.336173 2.318547 1.477556 2.623125 0.000000 6.216218 2.433383 4.449433 9.774397 6.948163 7.867409 6.180804 1.517866 2.549724 3.492727 4.745656 3.423580 0.000000 4.626702 3.693208 4.790174 8.802060 6.079624 6.666022 4.887880 2.613873 1.390250 2.426524 2.838480 3.649778 3.271273 0.000000 2.742908 4.643080 4.551825 7.285784 5.743948 5.039041 3.890955 4.249072 2.764873 2.393479 1.394684 3.827276 5.153404 2.433482 0.000000 4.062234 4.648047 5.193818 8.479617 6.274524 6.275877 4.776306 3.829914 2.381588 2.765914 2.432118 4.219461 4.547214 1.392240 1.401059 0.000000 1.789917 4.722178 3.135455 3.494017 3.486115 1.330783 1.322651 5.397307 4.623129 3.350321 2.796254 3.469598 6.693916 5.352998 3.859070 5.019266 0.000000 3.863103 6.295930 4.501851 1.340568 3.582756 1.337606 2.717338 7.198644 6.671520 5.441548 5.048092 5.181452 8.536774 7.489447 6.071366 7.211460 2.255406 0.000000 3.922351 4.862613 3.809733 3.576853 1.341459 2.720912 1.337247 5.550232 5.162321 4.240733 4.225797 4.044284 7.017592 5.981531 5.176053 5.973596 2.252517 2.353790 0.000000 4.454780 5.941108 4.513049 2.338805 2.344295 2.400055 2.396043 6.786917 6.412409 5.358341 5.204535 5.034913 8.208665 7.257032 6.199695 7.149232 2.666587 1.393987 1.391000 0.000000 5.023120 8.163431 6.078338 1.444397 5.959342 2.689326 4.921468 9.156451 8.561162 7.219938 6.627869 6.948348 10.360827 9.342827 7.596679 8.895763 4.019643 2.393449 4.746552 3.664340 0.000000 5.129500 4.146931 4.314251 5.948731 1.445163 4.907770 2.671668 4.393142 4.309207 4.038812 4.523386 3.957460 5.880975 5.032036 5.198916 5.429714 3.991440 4.738994 2.388693 3.661783 7.128636 0.000000 5.790890 2.056739 4.089304 8.697546 5.148187 6.982873 4.896503 1.093631 2.151232 3.054830 4.321904 3.013022 2.163534 3.010851 4.790412 4.265909 5.765345 7.410218 5.502813 6.800590 9.525323 3.919089 0.000000 5.940867 2.696513 4.307343 9.742192 7.411886 7.758683 6.344040 2.158038 2.784536 3.462651 4.594416 3.398726 1.092670 3.493589 5.039174 4.575544 6.644948 8.550144 7.290861 8.396985 10.183817 6.479051 3.069595 0.000000 6.997453 2.686725 4.787234 10.177694 7.246387 8.418822 6.731801 2.154889 3.478747 4.301614 5.634002 3.908187 1.092061 4.295212 6.159442 5.596962 7.306672 8.978524 7.421761 8.571505 10.818979 6.192551 2.484349 1.781307 0.000000 6.776641 3.378476 5.386812 10.543976 7.509038 8.574418 6.779343 2.145124 2.839992 4.042104 5.157417 4.281606 1.092995 3.089395 5.282934 4.410138 7.339156 9.269118 7.648235 8.906865 11.143446 6.325950 2.506868 1.778047 1.774066 0.000000 5.710187 4.237200 5.662548 9.808390 6.784321 7.711622 5.832250 2.912945 2.161040 3.411428 3.922087 4.476147 3.235112 1.083634 3.418702 2.160535 6.390174 8.484216 6.842094 8.161999 10.395142 5.600234 3.103893 3.619341 4.201497 2.703508 0.000000 2.853440 5.667860 5.324004 7.298583 6.251721 5.092968 4.314850 5.331349 3.848047 3.381359 2.147781 4.748040 6.214615 3.406412 1.083461 2.151822 4.074695 6.175543 5.569491 6.449527 7.481955 5.866939 5.852471 6.046856 7.230326 6.312253 4.303210 0.000000 4.888872 5.678462 6.273690 9.295101 7.100209 7.110147 5.671038 4.744637 3.370716 3.849915 3.403532 5.302124 5.320375 2.148410 2.146959 1.084152 5.893280 8.050152 6.836361 7.997604 9.677219 6.233260 5.096394 5.359108 6.378866 4.999656 2.490235 2.459072 0.000000 5.534757 6.671997 5.347341 2.604517 2.617319 3.379526 3.377667 7.543112 7.289327 6.309530 6.240192 5.892108 8.970770 8.151147 7.214929 8.105166 3.746830 2.171411 2.170999 1.080331 4.044912 4.054204 7.450179 9.226188 9.248017 9.675515 9.006379 7.471861 8.939392 0.000000 4.737212 7.717072 5.536106 2.095734 6.191776 2.682877 4.953821 8.786307 8.255393 6.882500 6.369836 6.498546 9.888955 9.113508 7.434528 8.731690 3.946284 2.711397 4.944142 4.013217 1.091402 7.254629 9.249085 9.627143 10.319517 10.722015 10.173959 7.392411 9.565489 4.509113 0.000000 6.110933 9.122561 7.029201 2.019795 6.700081 3.748569 5.897964 10.159151 9.612586 8.277438 7.712565 7.944166 11.365740 10.412514 8.676884 9.973573 5.073247 3.249518 5.573494 4.358011 1.088709 7.954316 10.497632 11.197333 11.782002 12.169377 11.459213 8.542935 10.747340 4.505333 1.788713 0.000000 4.730012 8.408210 6.382529 2.096055 6.214983 2.684207 4.952999 9.270725 8.510659 7.179937 6.395609 7.129641 10.481586 9.149359 7.208092 8.550623 3.945999 2.716231 4.956834 4.026915 1.091469 7.304891 9.666702 10.280978 11.037231 11.191603 10.211260 6.949076 9.245166 4.532764 1.787237 1.788567 0.000000 6.217689 4.773417 5.198007 6.697528 2.020269 5.889764 3.732109 4.929529 5.048058 4.972224 5.547833 4.821183 6.341167 5.712186 6.143845 6.223114 5.048102 5.573555 3.247006 4.362360 7.960467 1.088676 4.249453 7.063047 6.526263 6.721414 6.124360 6.825384 6.961312 4.524024 8.132526 8.716234 8.186762 0.000000 4.850792 3.090596 3.461248 6.138067 2.093575 4.902357 2.679508 3.472920 3.604529 3.352324 4.117551 3.036379 4.939175 4.548954 4.947493 5.133832 3.903159 4.896797 2.694547 3.976125 7.222996 1.091843 3.075385 5.516462 5.200043 5.489639 5.130677 5.753188 6.041928 4.479091 7.183666 8.092458 7.457622 1.788775 0.000000 4.836659 4.428460 4.659055 6.232137 2.099017 4.960053 2.647400 4.394769 3.991394 3.812614 4.077801 4.134251 5.887285 4.445219 4.501239 4.676043 3.918805 4.972900 2.719240 4.047086 7.322235 1.091087 3.965437 6.464231 6.362818 6.189655 5.014031 5.099740 5.379290 4.568472 7.494912 8.201498 7.336349 1.788744 1.787650 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5199,-2.1003,.1939;-2.4059,1.3385,1.5492;-.4099,.4642,2.071;4.8984,.1371,.3975;1.3274,2.5799,-1.3881;2.7988,-.8254,.2673;.9965,.4073,-.6832;-3.5166,1.0862,.6331;-3.0545,-.1071,-.153;-1.7862,-.4754,.2807;-1.1076,-1.5518,-.3089;-1.3986,.4378,1.3757;-4.7929,.8815,1.4287;-3.7137,-.8104,-1.1547;-1.7655,-2.2597,-1.3145;-3.0556,-1.8975,-1.7235;1.5354,-.6593,-.1163;3.6059,.2191,.0512;1.817,1.4484,-.8592;3.1644,1.4137,-.5155;5.3712,-1.0835,1.0081;-.0949,2.6532,-1.6333;-3.5942,1.9702,-.0061;-4.6942,.0203,2.0939;-5.0151,1.771,2.0221;-5.6247,.7045,.7421;-4.7051,-.5228,-1.4844;-1.2679,-3.093,-1.7961;-3.5373,-2.4691,-2.5087;3.8214,2.2587,-.662;4.8441,-1.276,1.9442;6.4286,-.909,1.1998;5.2449,-1.929,.3295;-.2588,3.6533,-2.0309;-.6498,2.5213,-.7022;-.4044,1.9012,-2.3608; 0.4847679 0.1764630 0.1595189 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98386929111 -1388.98386929 1 1.384451905018e+03 -7.204208623662e+03 2.459157329917e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 3.11D+02 4.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.62D+01 1.02D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 6.18D-01 1.05D-01. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.93D-03 5.89D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.51D-06 2.01D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.65D-08 7.43D-06. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.71D-11 5.08D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 4.44D-14 2.43D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 8.14D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.35D-15 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.401 -10.336 298.879 47.350 11.772 239.265 412.941 -15.274 346.717 59.700 9.735 278.514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69641.600S Sat Sep 7 02:46:02 2024 -88.87113 -19.17562 -19.17155 -19.17145 -19.12160 -14.32085 -14.31854 -10.31529 -10.28694 -10.28648 -10.28382 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20592 -10.19685 -10.19523 -10.19443 -10.17974 -10.16922 -7.95738 -5.92139 -5.91717 -5.91141 -1.11726 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 -0.73541 -0.69847 -0.66795 -0.66080 -0.63538 -0.62486 -0.61954 -0.57120 -0.55951 -0.54623 -0.52870 -0.50606 -0.50158 -0.49420 -0.49189 -0.48597 -0.47759 -0.47386 -0.46290 -0.45435 -0.44885 -0.43610 -0.42968 -0.41852 -0.41411 -0.40977 -0.40313 -0.39293 -0.38503 -0.38200 -0.37053 -0.36848 -0.36398 -0.36194 -0.35766 -0.34683 -0.32039 -0.31384 -0.29928 -0.29124 -0.28520 -0.28062 -0.27496 -0.26521 -0.23526 -0.07041 -0.03937 -0.02969 -0.01887 0.00130 0.00984 0.01451 0.01965 0.02294 0.02704 0.03102 0.03290 0.03810 0.04030 0.04170 0.04495 0.04786 0.05552 0.05993 0.06410 0.06584 0.07074 0.07158 0.07789 0.08029 0.08149 0.08783 0.09225 0.09619 0.09774 0.10298 0.10398 0.10875 0.11437 0.11520 0.11991 0.12852 0.12962 0.13029 0.13578 0.13920 0.14230 0.14324 0.14650 0.15125 0.15520 0.15678 0.15973 0.16134 0.16208 0.16693 0.16979 0.17321 0.17732 0.17848 0.18373 0.18837 0.19031 0.19385 0.19575 0.19873 0.20191 0.20596 0.20798 0.21078 0.21189 0.21496 0.21942 0.22376 0.22842 0.23128 0.23417 0.23541 0.23979 0.24195 0.24424 0.24795 0.25155 0.25462 0.25765 0.26101 0.26294 0.26679 0.26985 0.27162 0.27200 0.27949 0.28176 0.28208 0.28664 0.29175 0.29351 0.29738 0.30084 0.30251 0.30756 0.30932 0.31474 0.31687 0.32042 0.32107 0.33229 0.33607 0.33947 0.34185 0.34518 0.34864 0.35317 0.35521 0.35820 0.35933 0.36752 0.37357 0.38107 0.38265 0.39086 0.39711 0.40278 0.40922 0.41338 0.42166 0.42374 0.43338 0.43395 0.44408 0.44695 0.45084 0.45524 0.45711 0.46722 0.47695 0.48369 0.48753 0.49747 0.50235 0.51156 0.52595 0.53587 0.54277 0.55226 0.55977 0.56516 0.57091 0.57513 0.57743 0.58759 0.59398 0.60117 0.60758 0.61509 0.62037 0.62464 0.63147 0.63813 0.64433 0.64746 0.65295 0.65656 0.65911 0.66670 0.67100 0.68109 0.68642 0.69703 0.69930 0.70420 0.71282 0.71869 0.72452 0.72689 0.73271 0.73957 0.74074 0.74754 0.75274 0.75899 0.76323 0.76665 0.77450 0.78622 0.79181 0.79585 0.80141 0.82510 0.82923 0.83903 0.84541 0.85519 0.86269 0.87694 0.88498 0.89208 0.90301 0.91073 0.92204 0.93236 0.93536 0.94014 0.95314 0.95776 0.96365 0.96817 0.97635 0.99003 0.99372 1.00024 1.01190 1.01450 1.01643 1.02777 1.03146 1.03639 1.04211 1.05226 1.05434 1.06778 1.08038 1.08369 1.09045 1.09804 1.10544 1.11227 1.13151 1.13876 1.14144 1.15727 1.16110 1.17597 1.18036 1.19218 1.19961 1.21188 1.21888 1.24099 1.25642 1.26788 1.27057 1.28617 1.29838 1.30587 1.32167 1.32785 1.33267 1.34338 1.34656 1.36662 1.38328 1.38524 1.39258 1.39848 1.41028 1.43700 1.45198 1.46261 1.47289 1.48473 1.49271 1.51340 1.52486 1.53026 1.53512 1.53949 1.54784 1.55437 1.55655 1.56677 1.56818 1.59016 1.59331 1.60140 1.61119 1.61421 1.62690 1.63520 1.64297 1.64969 1.65471 1.66741 1.67253 1.68065 1.69280 1.70752 1.71138 1.71283 1.72532 1.73250 1.74643 1.74910 1.75288 1.76152 1.77699 1.79808 1.79926 1.81056 1.82263 1.83808 1.85475 1.86042 1.88217 1.88500 1.90458 1.90719 1.91886 1.92771 1.92895 1.93837 1.94723 1.95323 1.95963 1.97580 1.98732 1.99540 2.00287 2.01335 2.01898 2.02954 2.04099 2.04397 2.05520 2.08856 2.10380 2.11307 2.11700 2.12321 2.13305 2.14373 2.16270 2.17938 2.18683 2.20183 2.22122 2.24927 2.27208 2.27697 2.29197 2.30491 2.35229 2.35667 2.36616 2.37255 2.37762 2.40851 2.43797 2.45026 2.46675 2.47110 2.49352 2.50124 2.51903 2.52736 2.53379 2.54381 2.54857 2.56096 2.56854 2.58383 2.60818 2.61145 2.61973 2.63163 2.66368 2.66787 2.68771 2.70676 2.71046 2.71365 2.72932 2.73336 2.74451 2.75295 2.76025 2.76454 2.77030 2.77813 2.78666 2.79848 2.80404 2.81284 2.81736 2.83181 2.83623 2.84987 2.85730 2.86646 2.87519 2.87876 2.90687 2.92569 2.94383 2.95035 2.96717 2.98960 2.99730 3.02239 3.04792 3.05038 3.07314 3.09207 3.09767 3.11042 3.12502 3.14127 3.18269 3.18601 3.19431 3.20368 3.20973 3.22430 3.24014 3.29961 3.33231 3.33884 3.34614 3.38425 3.39040 3.39638 3.40914 3.43786 3.46882 3.53255 3.54815 3.56819 3.61990 3.67177 3.69398 3.77857 3.78294 3.78973 3.79775 3.80921 3.81479 3.82402 3.88529 3.91791 3.93674 3.96062 3.98024 3.99031 4.02242 4.07121 4.07548 4.12632 4.13358 4.18434 4.21257 4.29056 4.31254 4.33868 4.41014 4.58917 4.83412 4.87679 5.00289 5.02666 5.07699 5.10356 5.22262 5.26855 5.36285 5.38384 5.39726 5.66375 5.75623 5.82911 5.91827 8.04223 17.39238 17.56361 17.60203 23.54546 23.71649 23.81954 23.87275 23.89724 23.91927 23.92486 23.93268 23.93622 23.95508 23.96436 24.05670 24.07817 24.10131 24.16767 35.62838 35.69597 49.91800 49.94104 49.97718 50.06105 189.22582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.066958 -0.068251 -0.345514 -0.215365 -0.214818 -0.046293 0.032192 -0.123375 0.348927 0.798205 0.107623 -0.040117 -0.642431 -0.686860 -0.243186 -0.211121 -0.607584 0.177549 0.287350 -0.301537 -0.263592 -0.210827 0.229682 0.180981 0.178757 0.175234 0.165219 0.183495 0.176472 0.169576 0.179847 0.180012 0.177650 0.180532 0.179486 0.179039 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N C C C C C C C C C C C C C C C -0.066958 -0.068251 -0.345514 -0.215365 -0.214818 -0.046293 0.032192 0.106307 0.348927 0.798205 0.107623 -0.040117 -0.107458 -0.521641 -0.059691 -0.034649 -0.607584 0.177549 0.287350 -0.131961 0.273917 0.328231 0.00000 -2.55689267e+00 -2.04237638e-01 -2.04110561e+00 3.90401293e+02 -1.03359800e+01 2.98879346e+02 4.73502508e+01 1.17716459e+01 2.39265361e+02 -0.0019 -0.0016 -0.0006 5.8761 9.0398 14.6185 23.3971 39.0329 43.5532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4853 38.9272 43.3229 73.4207 84.7019 119.2494 121.0875 141.9860 153.7316 159.5528 179.3702 190.3376 199.1271 205.4129 233.8222 245.9445 252.5688 256.9888 294.4848 322.1976 352.1972 379.5882 421.3383 434.0500 448.3450 498.5620 506.7248 538.6537 585.6468 597.7475 620.5254 629.4092 648.9723 672.7048 692.2138 703.9629 716.4895 766.0913 799.6912 801.9373 818.0479 832.6930 860.4198 911.7884 916.8515 931.7155 943.3422 1000.7470 1010.5837 1017.8552 1030.3170 1050.2957 1069.3741 1071.6366 1104.5632 1126.8036 1163.5689 1170.4019 1172.2047 1179.1903 1195.3304 1199.8874 1210.5502 1232.6104 1262.8772 1303.1002 1319.0687 1332.3473 1349.9150 1365.4160 1389.4185 1405.1251 1417.5511 1454.3228 1471.9286 1478.6194 1480.1398 1480.7935 1481.0167 1484.1881 1490.7376 1494.0711 1497.0365 1572.1519 1598.3226 1620.4279 1629.2065 1762.1324 3036.3943 3046.3001 3046.7684 3060.9866 3111.5174 3116.7222 3125.3700 3125.5701 3152.4058 3152.5021 3178.4380 3189.6119 3198.3194 3227.8156 5.2706 5.6836 5.8460 2.9726 4.9634 4.8319 3.6872 5.0787 4.0768 3.5020 3.5227 1.5619 1.9701 5.3734 3.9641 2.3203 1.1612 2.8119 3.6706 5.2328 6.9051 5.0937 6.0424 5.0265 10.8240 4.0130 7.1602 5.3148 7.2539 5.9595 6.1443 5.8343 4.4941 5.3802 4.5006 11.7670 3.5591 2.4918 1.7201 5.5599 4.0458 2.4692 3.9840 7.6345 6.8643 1.3746 3.8690 9.8480 1.3505 8.9349 2.9194 3.2711 2.2122 2.3158 1.9348 2.2727 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 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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 pyriftalid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1971.6493534396 36 36 36 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 -0.0381498936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311299 2.240683 0.000000 4.921249 7.491474 5.575467 0.000000 5.005850 4.909765 4.411305 4.680492 0.000000 2.612303 5.780511 3.900275 2.313372 4.062161 0.000000 2.698935 4.174588 3.093105 4.057806 2.307934 2.381459 0.000000 5.161361 1.461716 3.479378 8.471608 5.457139 6.608479 4.749900 0.000000 4.107242 2.325500 3.502369 7.975654 5.286409 5.912162 4.117782 1.501785 0.000000 2.822394 2.298580 2.445923 6.713656 4.670592 4.598392 3.074393 2.357318 1.390054 0.000000 1.789550 3.673121 3.196109 6.278821 4.915737 4.014947 2.899169 3.694499 2.429353 1.402378 0.000000 3.393957 1.362365 1.209039 6.379626 4.433740 4.521314 3.158586 2.336173 2.318547 1.477556 2.623125 0.000000 6.216218 2.433383 4.449433 9.774397 6.948163 7.867409 6.180804 1.517866 2.549724 3.492727 4.745656 3.423580 0.000000 4.626702 3.693208 4.790174 8.802060 6.079624 6.666022 4.887880 2.613873 1.390250 2.426524 2.838480 3.649778 3.271273 0.000000 2.742908 4.643080 4.551825 7.285784 5.743948 5.039041 3.890955 4.249072 2.764873 2.393479 1.394684 3.827276 5.153404 2.433482 0.000000 4.062234 4.648047 5.193818 8.479617 6.274524 6.275877 4.776306 3.829914 2.381588 2.765914 2.432118 4.219461 4.547214 1.392240 1.401059 0.000000 1.789917 4.722178 3.135455 3.494017 3.486115 1.330783 1.322651 5.397307 4.623129 3.350321 2.796254 3.469598 6.693916 5.352998 3.859070 5.019266 0.000000 3.863103 6.295930 4.501851 1.340568 3.582756 1.337606 2.717338 7.198644 6.671520 5.441548 5.048092 5.181452 8.536774 7.489447 6.071366 7.211460 2.255406 0.000000 3.922351 4.862613 3.809733 3.576853 1.341459 2.720912 1.337247 5.550232 5.162321 4.240733 4.225797 4.044284 7.017592 5.981531 5.176053 5.973596 2.252517 2.353790 0.000000 4.454780 5.941108 4.513049 2.338805 2.344295 2.400055 2.396043 6.786917 6.412409 5.358341 5.204535 5.034913 8.208665 7.257032 6.199695 7.149232 2.666587 1.393987 1.391000 0.000000 5.023120 8.163431 6.078338 1.444397 5.959342 2.689326 4.921468 9.156451 8.561162 7.219938 6.627869 6.948348 10.360827 9.342827 7.596679 8.895763 4.019643 2.393449 4.746552 3.664340 0.000000 5.129500 4.146931 4.314251 5.948731 1.445163 4.907770 2.671668 4.393142 4.309207 4.038812 4.523386 3.957460 5.880975 5.032036 5.198916 5.429714 3.991440 4.738994 2.388693 3.661783 7.128636 0.000000 5.790890 2.056739 4.089304 8.697546 5.148187 6.982873 4.896503 1.093631 2.151232 3.054830 4.321904 3.013022 2.163534 3.010851 4.790412 4.265909 5.765345 7.410218 5.502813 6.800590 9.525323 3.919089 0.000000 5.940867 2.696513 4.307343 9.742192 7.411886 7.758683 6.344040 2.158038 2.784536 3.462651 4.594416 3.398726 1.092670 3.493589 5.039174 4.575544 6.644948 8.550144 7.290861 8.396985 10.183817 6.479051 3.069595 0.000000 6.997453 2.686725 4.787234 10.177694 7.246387 8.418822 6.731801 2.154889 3.478747 4.301614 5.634002 3.908187 1.092061 4.295212 6.159442 5.596962 7.306672 8.978524 7.421761 8.571505 10.818979 6.192551 2.484349 1.781307 0.000000 6.776641 3.378476 5.386812 10.543976 7.509038 8.574418 6.779343 2.145124 2.839992 4.042104 5.157417 4.281606 1.092995 3.089395 5.282934 4.410138 7.339156 9.269118 7.648235 8.906865 11.143446 6.325950 2.506868 1.778047 1.774066 0.000000 5.710187 4.237200 5.662548 9.808390 6.784321 7.711622 5.832250 2.912945 2.161040 3.411428 3.922087 4.476147 3.235112 1.083634 3.418702 2.160535 6.390174 8.484216 6.842094 8.161999 10.395142 5.600234 3.103893 3.619341 4.201497 2.703508 0.000000 2.853440 5.667860 5.324004 7.298583 6.251721 5.092968 4.314850 5.331349 3.848047 3.381359 2.147781 4.748040 6.214615 3.406412 1.083461 2.151822 4.074695 6.175543 5.569491 6.449527 7.481955 5.866939 5.852471 6.046856 7.230326 6.312253 4.303210 0.000000 4.888872 5.678462 6.273690 9.295101 7.100209 7.110147 5.671038 4.744637 3.370716 3.849915 3.403532 5.302124 5.320375 2.148410 2.146959 1.084152 5.893280 8.050152 6.836361 7.997604 9.677219 6.233260 5.096394 5.359108 6.378866 4.999656 2.490235 2.459072 0.000000 5.534757 6.671997 5.347341 2.604517 2.617319 3.379526 3.377667 7.543112 7.289327 6.309530 6.240192 5.892108 8.970770 8.151147 7.214929 8.105166 3.746830 2.171411 2.170999 1.080331 4.044912 4.054204 7.450179 9.226188 9.248017 9.675515 9.006379 7.471861 8.939392 0.000000 4.737212 7.717072 5.536106 2.095734 6.191776 2.682877 4.953821 8.786307 8.255393 6.882500 6.369836 6.498546 9.888955 9.113508 7.434528 8.731690 3.946284 2.711397 4.944142 4.013217 1.091402 7.254629 9.249085 9.627143 10.319517 10.722015 10.173959 7.392411 9.565489 4.509113 0.000000 6.110933 9.122561 7.029201 2.019795 6.700081 3.748569 5.897964 10.159151 9.612586 8.277438 7.712565 7.944166 11.365740 10.412514 8.676884 9.973573 5.073247 3.249518 5.573494 4.358011 1.088709 7.954316 10.497632 11.197333 11.782002 12.169377 11.459213 8.542935 10.747340 4.505333 1.788713 0.000000 4.730012 8.408210 6.382529 2.096055 6.214983 2.684207 4.952999 9.270725 8.510659 7.179937 6.395609 7.129641 10.481586 9.149359 7.208092 8.550623 3.945999 2.716231 4.956834 4.026915 1.091469 7.304891 9.666702 10.280978 11.037231 11.191603 10.211260 6.949076 9.245166 4.532764 1.787237 1.788567 0.000000 6.217689 4.773417 5.198007 6.697528 2.020269 5.889764 3.732109 4.929529 5.048058 4.972224 5.547833 4.821183 6.341167 5.712186 6.143845 6.223114 5.048102 5.573555 3.247006 4.362360 7.960467 1.088676 4.249453 7.063047 6.526263 6.721414 6.124360 6.825384 6.961312 4.524024 8.132526 8.716234 8.186762 0.000000 4.850792 3.090596 3.461248 6.138067 2.093575 4.902357 2.679508 3.472920 3.604529 3.352324 4.117551 3.036379 4.939175 4.548954 4.947493 5.133832 3.903159 4.896797 2.694547 3.976125 7.222996 1.091843 3.075385 5.516462 5.200043 5.489639 5.130677 5.753188 6.041928 4.479091 7.183666 8.092458 7.457622 1.788775 0.000000 4.836659 4.428460 4.659055 6.232137 2.099017 4.960053 2.647400 4.394769 3.991394 3.812614 4.077801 4.134251 5.887285 4.445219 4.501239 4.676043 3.918805 4.972900 2.719240 4.047086 7.322235 1.091087 3.965437 6.464231 6.362818 6.189655 5.014031 5.099740 5.379290 4.568472 7.494912 8.201498 7.336349 1.788744 1.787650 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5199,-2.1003,.1939;-2.4059,1.3385,1.5492;-.4099,.4642,2.071;4.8984,.1371,.3975;1.3274,2.5799,-1.3881;2.7988,-.8254,.2673;.9965,.4073,-.6832;-3.5166,1.0862,.6331;-3.0545,-.1071,-.153;-1.7862,-.4754,.2807;-1.1076,-1.5518,-.3089;-1.3986,.4378,1.3757;-4.7929,.8815,1.4287;-3.7137,-.8104,-1.1547;-1.7655,-2.2597,-1.3145;-3.0556,-1.8975,-1.7235;1.5354,-.6593,-.1163;3.6059,.2191,.0512;1.817,1.4484,-.8592;3.1644,1.4137,-.5155;5.3712,-1.0835,1.0081;-.0949,2.6532,-1.6333;-3.5942,1.9702,-.0061;-4.6942,.0203,2.0939;-5.0151,1.771,2.0221;-5.6247,.7045,.7421;-4.7051,-.5228,-1.4844;-1.2679,-3.093,-1.7961;-3.5373,-2.4691,-2.5087;3.8214,2.2587,-.662;4.8441,-1.276,1.9442;6.4286,-.909,1.1998;5.2449,-1.929,.3295;-.2588,3.6533,-2.0309;-.6498,2.5213,-.7022;-.4044,1.9012,-2.3608; 0.4847679 0.1764630 0.1595189 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98386929118 -1388.98386929116 0.000000000018 -1388.98386929 2 1.384451904942e+03 -7.204208623534e+03 2.459157329865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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. PT942.100S Sat Sep 7 02:48:02 2024 -88.87113 -19.17562 -19.17155 -19.17145 -19.12160 -14.32085 -14.31854 -10.31529 -10.28694 -10.28648 -10.28382 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20592 -10.19685 -10.19523 -10.19443 -10.17974 -10.16922 -7.95738 -5.92139 -5.91717 -5.91141 -1.11726 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 -0.73541 -0.69847 -0.66795 -0.66080 -0.63538 -0.62486 -0.61954 -0.57120 -0.55951 -0.54623 -0.52870 -0.50606 -0.50158 -0.49420 -0.49189 -0.48597 -0.47759 -0.47386 -0.46290 -0.45435 -0.44885 -0.43610 -0.42968 -0.41852 -0.41411 -0.40977 -0.40313 -0.39293 -0.38503 -0.38200 -0.37053 -0.36848 -0.36398 -0.36194 -0.35766 -0.34683 -0.32039 -0.31384 -0.29928 -0.29124 -0.28520 -0.28062 -0.27496 -0.26521 -0.23526 -0.07041 -0.03937 -0.02969 -0.01887 0.00130 0.00984 0.01451 0.01965 0.02294 0.02704 0.03102 0.03290 0.03810 0.04030 0.04170 0.04495 0.04786 0.05552 0.05993 0.06410 0.06584 0.07074 0.07158 0.07789 0.08029 0.08149 0.08783 0.09225 0.09619 0.09774 0.10298 0.10398 0.10875 0.11437 0.11520 0.11991 0.12852 0.12962 0.13029 0.13578 0.13920 0.14230 0.14324 0.14650 0.15125 0.15520 0.15678 0.15973 0.16134 0.16208 0.16693 0.16979 0.17321 0.17732 0.17848 0.18373 0.18837 0.19031 0.19385 0.19575 0.19873 0.20191 0.20596 0.20798 0.21078 0.21189 0.21496 0.21942 0.22376 0.22842 0.23128 0.23417 0.23541 0.23979 0.24195 0.24424 0.24795 0.25155 0.25462 0.25765 0.26101 0.26294 0.26679 0.26985 0.27162 0.27200 0.27949 0.28176 0.28208 0.28664 0.29175 0.29351 0.29738 0.30084 0.30251 0.30756 0.30932 0.31474 0.31687 0.32042 0.32107 0.33229 0.33607 0.33947 0.34185 0.34518 0.34864 0.35317 0.35521 0.35820 0.35933 0.36752 0.37357 0.38107 0.38265 0.39086 0.39711 0.40278 0.40922 0.41338 0.42166 0.42374 0.43338 0.43395 0.44408 0.44695 0.45084 0.45524 0.45711 0.46722 0.47695 0.48369 0.48753 0.49747 0.50235 0.51156 0.52595 0.53587 0.54277 0.55226 0.55977 0.56516 0.57091 0.57513 0.57743 0.58759 0.59398 0.60117 0.60758 0.61509 0.62037 0.62464 0.63147 0.63813 0.64433 0.64746 0.65295 0.65656 0.65911 0.66670 0.67100 0.68109 0.68642 0.69703 0.69930 0.70420 0.71282 0.71869 0.72452 0.72689 0.73271 0.73957 0.74074 0.74754 0.75274 0.75899 0.76323 0.76665 0.77450 0.78622 0.79181 0.79585 0.80141 0.82510 0.82923 0.83903 0.84541 0.85519 0.86269 0.87694 0.88498 0.89208 0.90301 0.91073 0.92204 0.93236 0.93536 0.94014 0.95314 0.95776 0.96365 0.96817 0.97635 0.99003 0.99372 1.00024 1.01190 1.01450 1.01643 1.02777 1.03146 1.03639 1.04211 1.05226 1.05434 1.06778 1.08038 1.08369 1.09045 1.09804 1.10544 1.11227 1.13151 1.13876 1.14144 1.15727 1.16110 1.17597 1.18036 1.19218 1.19961 1.21188 1.21888 1.24099 1.25642 1.26788 1.27057 1.28617 1.29838 1.30587 1.32167 1.32785 1.33267 1.34338 1.34656 1.36662 1.38328 1.38524 1.39258 1.39848 1.41028 1.43700 1.45198 1.46261 1.47289 1.48473 1.49271 1.51340 1.52486 1.53026 1.53512 1.53949 1.54784 1.55437 1.55655 1.56677 1.56818 1.59016 1.59331 1.60140 1.61119 1.61421 1.62690 1.63520 1.64297 1.64969 1.65471 1.66741 1.67253 1.68065 1.69280 1.70752 1.71138 1.71283 1.72532 1.73250 1.74643 1.74910 1.75288 1.76152 1.77699 1.79808 1.79926 1.81056 1.82263 1.83808 1.85475 1.86042 1.88217 1.88500 1.90458 1.90719 1.91886 1.92771 1.92895 1.93837 1.94723 1.95323 1.95963 1.97580 1.98732 1.99540 2.00287 2.01335 2.01898 2.02954 2.04099 2.04397 2.05520 2.08856 2.10380 2.11307 2.11700 2.12321 2.13305 2.14373 2.16270 2.17938 2.18683 2.20183 2.22122 2.24927 2.27208 2.27697 2.29197 2.30491 2.35229 2.35667 2.36616 2.37255 2.37762 2.40851 2.43797 2.45026 2.46675 2.47110 2.49352 2.50124 2.51903 2.52736 2.53379 2.54381 2.54857 2.56096 2.56854 2.58383 2.60818 2.61145 2.61973 2.63163 2.66368 2.66787 2.68771 2.70676 2.71046 2.71365 2.72932 2.73336 2.74451 2.75295 2.76025 2.76454 2.77030 2.77813 2.78666 2.79848 2.80404 2.81284 2.81736 2.83181 2.83623 2.84987 2.85730 2.86646 2.87519 2.87876 2.90687 2.92569 2.94383 2.95035 2.96717 2.98960 2.99730 3.02239 3.04792 3.05038 3.07314 3.09207 3.09767 3.11042 3.12502 3.14127 3.18269 3.18601 3.19431 3.20368 3.20973 3.22430 3.24014 3.29961 3.33231 3.33884 3.34614 3.38425 3.39040 3.39638 3.40914 3.43786 3.46882 3.53255 3.54815 3.56819 3.61990 3.67177 3.69398 3.77857 3.78294 3.78973 3.79775 3.80921 3.81479 3.82402 3.88529 3.91791 3.93674 3.96062 3.98024 3.99031 4.02242 4.07121 4.07548 4.12632 4.13358 4.18434 4.21257 4.29056 4.31254 4.33868 4.41014 4.58917 4.83412 4.87679 5.00289 5.02666 5.07699 5.10356 5.22262 5.26855 5.36285 5.38384 5.39726 5.66375 5.75623 5.82911 5.91827 8.04223 17.39238 17.56361 17.60203 23.54546 23.71649 23.81954 23.87275 23.89724 23.91927 23.92486 23.93268 23.93622 23.95508 23.96436 24.05670 24.07817 24.10131 24.16767 35.62838 35.69597 49.91800 49.94104 49.97718 50.06105 189.22582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.066958 -0.068251 -0.345514 -0.215365 -0.214818 -0.046293 0.032192 -0.123375 0.348927 0.798205 0.107623 -0.040117 -0.642431 -0.686860 -0.243186 -0.211121 -0.607584 0.177549 0.287350 -0.301537 -0.263592 -0.210827 0.229682 0.180981 0.178757 0.175234 0.165219 0.183495 0.176472 0.169576 0.179847 0.180012 0.177650 0.180532 0.179486 0.179039 -0.00000 -6.4990 -0.5191 -5.1880 8.3319 -95.2200 -130.2609 -139.7901 -6.1991 10.8105 -1.3554 26.5370 -8.5039 -18.0331 -6.1991 10.8105 -1.3554 -43.6708 20.7153 -21.4977 -14.1009 -18.1043 13.5941 -3.7663 -12.0196 -22.2614 -10.9794 -5579.3491 -1841.4847 -1129.2912 -290.8059 204.7264 -28.3293 7.2496 44.3088 -11.8684 -1344.4436 -1201.0326 -465.9916 3.9893 54.7339 15.2987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction pyriftalidCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9838693 RMSD=1.526e-09 Dipole=-2.6424294,0.3249908,1.9124523 Quadrupole=19.9710118,-6.2967577,-13.6742542,4.7891845,-7.2152882,-1.9006396 PG=C01 [X(C15H14N2O4S1)] 0 0.4089297907 2.0421082007 -0.4710074652 0 -2.339834289 -1.6335063364 -1.5463851242 0 -0.3557720709 -0.7443758414 -2.0882393093 0 4.8665055272 -0.0334779261 -0.2693739953 0 1.3128120745 -2.4047448466 1.6425263596 0 2.7314817413 0.8556956649 -0.3216666202 0 0.9359030447 -0.3355231144 0.6923567865 0 -3.4945222265 -1.3266142219 -0.7042883861 0 -3.1057748595 -0.0383589694 -0.0374808824 0 -1.8345378095 0.3295978307 -0.462702576 0 -1.2176439637 1.488801607 0.0295911492 0 -1.3719777059 -0.6810557055 -1.4362479852 0 -4.7441021542 -1.2585893741 -1.5632640498 0 -3.8286159738 0.7432497108 0.8566021293 0 -1.9393789542 2.2754554498 0.9270418778 0 -3.231674507 1.9100314565 1.326296139 0 1.4601292006 0.6834682451 0.0318643152 0 3.5647379454 -0.1273682476 0.0367463011 0 1.7840112067 -1.3191030992 1.0109677364 0 3.1421774507 -1.2698049003 0.7145960739 0 5.3211681315 1.1312534579 -0.9925372528 0 -0.1148504659 -2.5059176332 1.8426238529 0 -3.5673183161 -2.1385751821 0.0247170948 0 -4.6484695892 -0.4712380374 -2.3148364502 0 -4.9114675475 -2.2149603007 -2.0632050823 0 -5.6084032687 -1.0406228418 -0.9307196797 0 -4.8219507432 0.4548876753 1.17970589 0 -1.4906114817 3.1745480462 1.3321689528 0 -3.7639444566 2.5442256777 2.0262040135 0 3.8214734582 -2.0679685266 0.9765249136 0 4.8258041172 1.2008605989 -1.962551948 0 6.3908016605 0.9780052308 -1.1255263315 0 5.1386178705 2.0396814658 -0.4157020277 0 -0.2600560432 -3.4627157518 2.3412911505 0 -0.6360394857 -2.4970784216 0.883245951 0 -0.4790094561 -1.6922208538 2.471716539 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4089,2.0421,-.471;-2.3398,-1.6335,-1.5464;-.3558,-.7444,-2.0882;4.8665,-.0335,-.2694;1.3128,-2.4047,1.6425;2.7315,.8557,-.3217;.9359,-.3355,.6924;-3.4945,-1.3266,-.7043;-3.1058,-.0384,-.0375;-1.8345,.3296,-.4627;-1.2176,1.4888,.0296;-1.372,-.6811,-1.4362;-4.7441,-1.2586,-1.5633;-3.8286,.7432,.8566;-1.9394,2.2755,.927;-3.2317,1.91,1.3263;1.4601,.6835,.0319;3.5647,-.1274,.0367;1.784,-1.3191,1.011;3.1422,-1.2698,.7146;5.3212,1.1313,-.9925;-.1148,-2.5059,1.8426;-3.5673,-2.1386,.0247;-4.6485,-.4712,-2.3148;-4.9115,-2.215,-2.0632;-5.6084,-1.0406,-.9307;-4.822,.4549,1.1797;-1.4906,3.1745,1.3322;-3.7639,2.5442,2.0262;3.8215,-2.068,.9765;4.8258,1.2009,-1.9626;6.3908,.978,-1.1255;5.1386,2.0397,-.4157;-.2601,-3.4627,2.3413;-.636,-2.4971,.8832;-.479,-1.6922,2.4717; 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 pyriftalid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1971.6493534396 36 36 36 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 -0.0381498936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311299 2.240683 0.000000 4.921249 7.491474 5.575467 0.000000 5.005850 4.909765 4.411305 4.680492 0.000000 2.612303 5.780511 3.900275 2.313372 4.062161 0.000000 2.698935 4.174588 3.093105 4.057806 2.307934 2.381459 0.000000 5.161361 1.461716 3.479378 8.471608 5.457139 6.608479 4.749900 0.000000 4.107242 2.325500 3.502369 7.975654 5.286409 5.912162 4.117782 1.501785 0.000000 2.822394 2.298580 2.445923 6.713656 4.670592 4.598392 3.074393 2.357318 1.390054 0.000000 1.789550 3.673121 3.196109 6.278821 4.915737 4.014947 2.899169 3.694499 2.429353 1.402378 0.000000 3.393957 1.362365 1.209039 6.379626 4.433740 4.521314 3.158586 2.336173 2.318547 1.477556 2.623125 0.000000 6.216218 2.433383 4.449433 9.774397 6.948163 7.867409 6.180804 1.517866 2.549724 3.492727 4.745656 3.423580 0.000000 4.626702 3.693208 4.790174 8.802060 6.079624 6.666022 4.887880 2.613873 1.390250 2.426524 2.838480 3.649778 3.271273 0.000000 2.742908 4.643080 4.551825 7.285784 5.743948 5.039041 3.890955 4.249072 2.764873 2.393479 1.394684 3.827276 5.153404 2.433482 0.000000 4.062234 4.648047 5.193818 8.479617 6.274524 6.275877 4.776306 3.829914 2.381588 2.765914 2.432118 4.219461 4.547214 1.392240 1.401059 0.000000 1.789917 4.722178 3.135455 3.494017 3.486115 1.330783 1.322651 5.397307 4.623129 3.350321 2.796254 3.469598 6.693916 5.352998 3.859070 5.019266 0.000000 3.863103 6.295930 4.501851 1.340568 3.582756 1.337606 2.717338 7.198644 6.671520 5.441548 5.048092 5.181452 8.536774 7.489447 6.071366 7.211460 2.255406 0.000000 3.922351 4.862613 3.809733 3.576853 1.341459 2.720912 1.337247 5.550232 5.162321 4.240733 4.225797 4.044284 7.017592 5.981531 5.176053 5.973596 2.252517 2.353790 0.000000 4.454780 5.941108 4.513049 2.338805 2.344295 2.400055 2.396043 6.786917 6.412409 5.358341 5.204535 5.034913 8.208665 7.257032 6.199695 7.149232 2.666587 1.393987 1.391000 0.000000 5.023120 8.163431 6.078338 1.444397 5.959342 2.689326 4.921468 9.156451 8.561162 7.219938 6.627869 6.948348 10.360827 9.342827 7.596679 8.895763 4.019643 2.393449 4.746552 3.664340 0.000000 5.129500 4.146931 4.314251 5.948731 1.445163 4.907770 2.671668 4.393142 4.309207 4.038812 4.523386 3.957460 5.880975 5.032036 5.198916 5.429714 3.991440 4.738994 2.388693 3.661783 7.128636 0.000000 5.790890 2.056739 4.089304 8.697546 5.148187 6.982873 4.896503 1.093631 2.151232 3.054830 4.321904 3.013022 2.163534 3.010851 4.790412 4.265909 5.765345 7.410218 5.502813 6.800590 9.525323 3.919089 0.000000 5.940867 2.696513 4.307343 9.742192 7.411886 7.758683 6.344040 2.158038 2.784536 3.462651 4.594416 3.398726 1.092670 3.493589 5.039174 4.575544 6.644948 8.550144 7.290861 8.396985 10.183817 6.479051 3.069595 0.000000 6.997453 2.686725 4.787234 10.177694 7.246387 8.418822 6.731801 2.154889 3.478747 4.301614 5.634002 3.908187 1.092061 4.295212 6.159442 5.596962 7.306672 8.978524 7.421761 8.571505 10.818979 6.192551 2.484349 1.781307 0.000000 6.776641 3.378476 5.386812 10.543976 7.509038 8.574418 6.779343 2.145124 2.839992 4.042104 5.157417 4.281606 1.092995 3.089395 5.282934 4.410138 7.339156 9.269118 7.648235 8.906865 11.143446 6.325950 2.506868 1.778047 1.774066 0.000000 5.710187 4.237200 5.662548 9.808390 6.784321 7.711622 5.832250 2.912945 2.161040 3.411428 3.922087 4.476147 3.235112 1.083634 3.418702 2.160535 6.390174 8.484216 6.842094 8.161999 10.395142 5.600234 3.103893 3.619341 4.201497 2.703508 0.000000 2.853440 5.667860 5.324004 7.298583 6.251721 5.092968 4.314850 5.331349 3.848047 3.381359 2.147781 4.748040 6.214615 3.406412 1.083461 2.151822 4.074695 6.175543 5.569491 6.449527 7.481955 5.866939 5.852471 6.046856 7.230326 6.312253 4.303210 0.000000 4.888872 5.678462 6.273690 9.295101 7.100209 7.110147 5.671038 4.744637 3.370716 3.849915 3.403532 5.302124 5.320375 2.148410 2.146959 1.084152 5.893280 8.050152 6.836361 7.997604 9.677219 6.233260 5.096394 5.359108 6.378866 4.999656 2.490235 2.459072 0.000000 5.534757 6.671997 5.347341 2.604517 2.617319 3.379526 3.377667 7.543112 7.289327 6.309530 6.240192 5.892108 8.970770 8.151147 7.214929 8.105166 3.746830 2.171411 2.170999 1.080331 4.044912 4.054204 7.450179 9.226188 9.248017 9.675515 9.006379 7.471861 8.939392 0.000000 4.737212 7.717072 5.536106 2.095734 6.191776 2.682877 4.953821 8.786307 8.255393 6.882500 6.369836 6.498546 9.888955 9.113508 7.434528 8.731690 3.946284 2.711397 4.944142 4.013217 1.091402 7.254629 9.249085 9.627143 10.319517 10.722015 10.173959 7.392411 9.565489 4.509113 0.000000 6.110933 9.122561 7.029201 2.019795 6.700081 3.748569 5.897964 10.159151 9.612586 8.277438 7.712565 7.944166 11.365740 10.412514 8.676884 9.973573 5.073247 3.249518 5.573494 4.358011 1.088709 7.954316 10.497632 11.197333 11.782002 12.169377 11.459213 8.542935 10.747340 4.505333 1.788713 0.000000 4.730012 8.408210 6.382529 2.096055 6.214983 2.684207 4.952999 9.270725 8.510659 7.179937 6.395609 7.129641 10.481586 9.149359 7.208092 8.550623 3.945999 2.716231 4.956834 4.026915 1.091469 7.304891 9.666702 10.280978 11.037231 11.191603 10.211260 6.949076 9.245166 4.532764 1.787237 1.788567 0.000000 6.217689 4.773417 5.198007 6.697528 2.020269 5.889764 3.732109 4.929529 5.048058 4.972224 5.547833 4.821183 6.341167 5.712186 6.143845 6.223114 5.048102 5.573555 3.247006 4.362360 7.960467 1.088676 4.249453 7.063047 6.526263 6.721414 6.124360 6.825384 6.961312 4.524024 8.132526 8.716234 8.186762 0.000000 4.850792 3.090596 3.461248 6.138067 2.093575 4.902357 2.679508 3.472920 3.604529 3.352324 4.117551 3.036379 4.939175 4.548954 4.947493 5.133832 3.903159 4.896797 2.694547 3.976125 7.222996 1.091843 3.075385 5.516462 5.200043 5.489639 5.130677 5.753188 6.041928 4.479091 7.183666 8.092458 7.457622 1.788775 0.000000 4.836659 4.428460 4.659055 6.232137 2.099017 4.960053 2.647400 4.394769 3.991394 3.812614 4.077801 4.134251 5.887285 4.445219 4.501239 4.676043 3.918805 4.972900 2.719240 4.047086 7.322235 1.091087 3.965437 6.464231 6.362818 6.189655 5.014031 5.099740 5.379290 4.568472 7.494912 8.201498 7.336349 1.788744 1.787650 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5199,-2.1003,.1939;-2.4059,1.3385,1.5492;-.4099,.4642,2.071;4.8984,.1371,.3975;1.3274,2.5799,-1.3881;2.7988,-.8254,.2673;.9965,.4073,-.6832;-3.5166,1.0862,.6331;-3.0545,-.1071,-.153;-1.7862,-.4754,.2807;-1.1076,-1.5518,-.3089;-1.3986,.4378,1.3757;-4.7929,.8815,1.4287;-3.7137,-.8104,-1.1547;-1.7655,-2.2597,-1.3145;-3.0556,-1.8975,-1.7235;1.5354,-.6593,-.1163;3.6059,.2191,.0512;1.817,1.4484,-.8592;3.1644,1.4137,-.5155;5.3712,-1.0835,1.0081;-.0949,2.6532,-1.6333;-3.5942,1.9702,-.0061;-4.6942,.0203,2.0939;-5.0151,1.771,2.0221;-5.6247,.7045,.7421;-4.7051,-.5228,-1.4844;-1.2679,-3.093,-1.7961;-3.5373,-2.4691,-2.5087;3.8214,2.2587,-.662;4.8441,-1.276,1.9442;6.4286,-.909,1.1998;5.2449,-1.929,.3295;-.2588,3.6533,-2.0309;-.6498,2.5213,-.7022;-.4044,1.9012,-2.3608; 0.4847679 0.1764630 0.1595189 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= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.18D-07 NBFU= 574 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= 589 589 589 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98386929118 -1388.98386929111 0.000000000063 -1388.98386929 2 1.384451904941e+03 -7.204208623534e+03 2.459157329865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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 3.7457 331.00 0.0645 0.000 83 84 0.69639 -1388.84621650 2 Singlet-A 4.5886 270.20 0.0170 0.000 81 84 0.22306 81 85 0.10275 82 84 -0.32313 82 85 0.10044 83 85 0.53517 83 86 0.13622 3 Singlet-A 4.6522 266.51 0.0807 0.000 77 84 -0.15574 78 84 -0.12859 80 84 -0.14172 82 84 0.55308 83 85 0.31869 4 Singlet-A 4.8206 257.20 0.1119 0.000 77 84 0.30952 78 84 0.20856 80 84 0.48017 82 84 0.15472 83 85 0.20526 83 86 -0.12572 5 Singlet-A 4.9148 252.26 0.0894 0.000 78 84 -0.21097 80 84 0.24178 81 84 0.56211 83 85 -0.18320 6 Singlet-A 5.0033 247.81 0.1472 0.000 77 84 0.14568 82 84 0.13441 83 86 0.61870 83 87 0.18755 7 Singlet-A 5.0574 245.15 0.0591 0.000 79 84 -0.27943 79 85 -0.10782 79 86 0.13086 83 86 -0.18923 83 87 0.57137 8 Singlet-A 5.1391 241.26 0.0197 0.000 77 84 0.43224 78 84 0.23391 79 84 0.27394 80 84 -0.29599 81 84 0.12763 82 84 0.11153 82 85 0.12111 83 85 -0.11037 83 86 -0.10135 9 Singlet-A 5.2250 237.29 0.0332 0.000 77 84 -0.13867 79 84 0.56322 80 84 0.22974 83 87 0.27072 10 Singlet-A 5.3945 229.83 0.0714 0.000 77 84 -0.25419 78 84 0.36248 78 85 0.13588 78 86 -0.13058 79 86 -0.11187 80 86 0.21839 81 84 0.22120 81 85 -0.28987 81 86 0.13372 82 86 0.15619 PT27701.900S Sat Sep 7 03:46:05 2024 -88.87113 -19.17562 -19.17155 -19.17145 -19.12160 -14.32085 -14.31854 -10.31529 -10.28694 -10.28648 -10.28382 -10.24952 -10.23208 -10.21841 -10.21732 -10.20655 -10.20592 -10.19685 -10.19523 -10.19443 -10.17974 -10.16922 -7.95738 -5.92139 -5.91717 -5.91141 -1.11726 -1.09634 -1.09146 -1.03864 -0.99760 -0.89853 -0.89274 -0.82875 -0.80536 -0.79037 -0.77322 -0.73989 -0.73541 -0.69847 -0.66795 -0.66080 -0.63538 -0.62486 -0.61954 -0.57120 -0.55951 -0.54623 -0.52870 -0.50606 -0.50158 -0.49420 -0.49189 -0.48597 -0.47759 -0.47386 -0.46290 -0.45435 -0.44885 -0.43610 -0.42968 -0.41852 -0.41411 -0.40977 -0.40313 -0.39293 -0.38503 -0.38200 -0.37053 -0.36848 -0.36398 -0.36194 -0.35766 -0.34683 -0.32039 -0.31384 -0.29928 -0.29124 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1.34656 1.36662 1.38328 1.38524 1.39258 1.39848 1.41028 1.43700 1.45198 1.46261 1.47289 1.48473 1.49271 1.51340 1.52486 1.53026 1.53512 1.53949 1.54784 1.55437 1.55655 1.56677 1.56818 1.59016 1.59331 1.60140 1.61119 1.61421 1.62690 1.63520 1.64297 1.64969 1.65471 1.66741 1.67253 1.68065 1.69280 1.70752 1.71138 1.71283 1.72532 1.73250 1.74643 1.74910 1.75288 1.76152 1.77699 1.79808 1.79926 1.81056 1.82263 1.83808 1.85475 1.86042 1.88217 1.88500 1.90458 1.90719 1.91886 1.92771 1.92895 1.93837 1.94723 1.95323 1.95963 1.97580 1.98732 1.99540 2.00287 2.01335 2.01898 2.02954 2.04099 2.04397 2.05520 2.08856 2.10380 2.11307 2.11700 2.12321 2.13305 2.14373 2.16270 2.17938 2.18683 2.20183 2.22122 2.24927 2.27208 2.27697 2.29197 2.30491 2.35229 2.35667 2.36616 2.37255 2.37762 2.40851 2.43797 2.45026 2.46675 2.47110 2.49352 2.50124 2.51903 2.52736 2.53379 2.54381 2.54857 2.56096 2.56854 2.58383 2.60818 2.61145 2.61973 2.63163 2.66368 2.66787 2.68771 2.70676 2.71046 2.71365 2.72932 2.73336 2.74451 2.75295 2.76025 2.76454 2.77030 2.77813 2.78666 2.79848 2.80404 2.81284 2.81736 2.83181 2.83623 2.84987 2.85730 2.86646 2.87519 2.87876 2.90687 2.92569 2.94383 2.95035 2.96717 2.98960 2.99730 3.02239 3.04792 3.05038 3.07314 3.09207 3.09767 3.11042 3.12502 3.14127 3.18269 3.18601 3.19431 3.20368 3.20973 3.22430 3.24014 3.29961 3.33231 3.33884 3.34614 3.38425 3.39040 3.39638 3.40914 3.43786 3.46882 3.53255 3.54815 3.56819 3.61990 3.67177 3.69398 3.77857 3.78294 3.78973 3.79775 3.80921 3.81479 3.82402 3.88529 3.91791 3.93674 3.96062 3.98024 3.99031 4.02242 4.07121 4.07548 4.12632 4.13358 4.18434 4.21257 4.29056 4.31254 4.33868 4.41014 4.58917 4.83412 4.87679 5.00289 5.02666 5.07699 5.10356 5.22262 5.26855 5.36285 5.38384 5.39726 5.66375 5.75623 5.82911 5.91827 8.04223 17.39238 17.56361 17.60203 23.54546 23.71649 23.81954 23.87275 23.89724 23.91927 23.92486 23.93268 23.93622 23.95508 23.96436 24.05670 24.07817 24.10131 24.16767 35.62838 35.69597 49.91800 49.94104 49.97718 50.06105 189.22582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.066958 -0.068251 -0.345514 -0.215365 -0.214818 -0.046293 0.032192 -0.123375 0.348927 0.798205 0.107623 -0.040117 -0.642431 -0.686860 -0.243186 -0.211121 -0.607584 0.177549 0.287350 -0.301537 -0.263592 -0.210827 0.229682 0.180981 0.178757 0.175234 0.165219 0.183495 0.176472 0.169576 0.179847 0.180012 0.177650 0.180532 0.179486 0.179039 -0.00000 -6.4990 -0.5191 -5.1880 8.3319 -95.2200 -130.2609 -139.7901 -6.1991 10.8105 -1.3554 26.5370 -8.5039 -18.0331 -6.1991 10.8105 -1.3554 -43.6708 20.7153 -21.4977 -14.1009 -18.1043 13.5941 -3.7663 -12.0196 -22.2614 -10.9794 -5579.3491 -1841.4847 -1129.2912 -290.8059 204.7264 -28.3293 7.2496 44.3088 -11.8684 -1344.4436 -1201.0326 -465.9916 3.9893 54.7339 15.2987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum pyriftalid CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9838693 RMSD=1.574e-09 PG=C01 [X(C15H14N2O4S1)] 0 0.4089297907 2.0421082007 -0.4710074652 0 -2.339834289 -1.6335063364 -1.5463851242 0 -0.3557720709 -0.7443758414 -2.0882393093 0 4.8665055272 -0.0334779261 -0.2693739953 0 1.3128120745 -2.4047448466 1.6425263596 0 2.7314817413 0.8556956649 -0.3216666202 0 0.9359030447 -0.3355231144 0.6923567865 0 -3.4945222265 -1.3266142219 -0.7042883861 0 -3.1057748595 -0.0383589694 -0.0374808824 0 -1.8345378095 0.3295978307 -0.462702576 0 -1.2176439637 1.488801607 0.0295911492 0 -1.3719777059 -0.6810557055 -1.4362479852 0 -4.7441021542 -1.2585893741 -1.5632640498 0 -3.8286159738 0.7432497108 0.8566021293 0 -1.9393789542 2.2754554498 0.9270418778 0 -3.231674507 1.9100314565 1.326296139 0 1.4601292006 0.6834682451 0.0318643152 0 3.5647379454 -0.1273682476 0.0367463011 0 1.7840112067 -1.3191030992 1.0109677364 0 3.1421774507 -1.2698049003 0.7145960739 0 5.3211681315 1.1312534579 -0.9925372528 0 -0.1148504659 -2.5059176332 1.8426238529 0 -3.5673183161 -2.1385751821 0.0247170948 0 -4.6484695892 -0.4712380374 -2.3148364502 0 -4.9114675475 -2.2149603007 -2.0632050823 0 -5.6084032687 -1.0406228418 -0.9307196797 0 -4.8219507432 0.4548876753 1.17970589 0 -1.4906114817 3.1745480462 1.3321689528 0 -3.7639444566 2.5442256777 2.0262040135 0 3.8214734582 -2.0679685266 0.9765249136 0 4.8258041172 1.2008605989 -1.962551948 0 6.3908016605 0.9780052308 -1.1255263315 0 5.1386178705 2.0396814658 -0.4157020277 0 -0.2600560432 -3.4627157518 2.3412911505 0 -0.6360394857 -2.4970784216 0.883245951 0 -0.4790094561 -1.6922208538 2.471716539 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4089,2.0421,-.471;-2.3398,-1.6335,-1.5464;-.3558,-.7444,-2.0882;4.8665,-.0335,-.2694;1.3128,-2.4047,1.6425;2.7315,.8557,-.3217;.9359,-.3355,.6924;-3.4945,-1.3266,-.7043;-3.1058,-.0384,-.0375;-1.8345,.3296,-.4627;-1.2176,1.4888,.0296;-1.372,-.6811,-1.4362;-4.7441,-1.2586,-1.5633;-3.8286,.7432,.8566;-1.9394,2.2755,.927;-3.2317,1.91,1.3263;1.4601,.6835,.0319;3.5647,-.1274,.0367;1.784,-1.3191,1.011;3.1422,-1.2698,.7146;5.3212,1.1313,-.9925;-.1148,-2.5059,1.8426;-3.5673,-2.1386,.0247;-4.6485,-.4712,-2.3148;-4.9115,-2.215,-2.0632;-5.6084,-1.0406,-.9307;-4.822,.4549,1.1797;-1.4906,3.1745,1.3322;-3.7639,2.5442,2.0262;3.8215,-2.068,.9765;4.8258,1.2009,-1.9626;6.3908,.978,-1.1255;5.1386,2.0397,-.4157;-.2601,-3.4627,2.3413;-.636,-2.4971,.8832;-.479,-1.6922,2.4717; 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 pyriftalid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1124 A 992 A 992 1444 1124 83 83 1971.6493534396 36 36 36 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 -0.0381498936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.714052 0.000000 3.311299 2.240683 0.000000 4.921249 7.491474 5.575467 0.000000 5.005850 4.909765 4.411305 4.680492 0.000000 2.612303 5.780511 3.900275 2.313372 4.062161 0.000000 2.698935 4.174588 3.093105 4.057806 2.307934 2.381459 0.000000 5.161361 1.461716 3.479378 8.471608 5.457139 6.608479 4.749900 0.000000 4.107242 2.325500 3.502369 7.975654 5.286409 5.912162 4.117782 1.501785 0.000000 2.822394 2.298580 2.445923 6.713656 4.670592 4.598392 3.074393 2.357318 1.390054 0.000000 1.789550 3.673121 3.196109 6.278821 4.915737 4.014947 2.899169 3.694499 2.429353 1.402378 0.000000 3.393957 1.362365 1.209039 6.379626 4.433740 4.521314 3.158586 2.336173 2.318547 1.477556 2.623125 0.000000 6.216218 2.433383 4.449433 9.774397 6.948163 7.867409 6.180804 1.517866 2.549724 3.492727 4.745656 3.423580 0.000000 4.626702 3.693208 4.790174 8.802060 6.079624 6.666022 4.887880 2.613873 1.390250 2.426524 2.838480 3.649778 3.271273 0.000000 2.742908 4.643080 4.551825 7.285784 5.743948 5.039041 3.890955 4.249072 2.764873 2.393479 1.394684 3.827276 5.153404 2.433482 0.000000 4.062234 4.648047 5.193818 8.479617 6.274524 6.275877 4.776306 3.829914 2.381588 2.765914 2.432118 4.219461 4.547214 1.392240 1.401059 0.000000 1.789917 4.722178 3.135455 3.494017 3.486115 1.330783 1.322651 5.397307 4.623129 3.350321 2.796254 3.469598 6.693916 5.352998 3.859070 5.019266 0.000000 3.863103 6.295930 4.501851 1.340568 3.582756 1.337606 2.717338 7.198644 6.671520 5.441548 5.048092 5.181452 8.536774 7.489447 6.071366 7.211460 2.255406 0.000000 3.922351 4.862613 3.809733 3.576853 1.341459 2.720912 1.337247 5.550232 5.162321 4.240733 4.225797 4.044284 7.017592 5.981531 5.176053 5.973596 2.252517 2.353790 0.000000 4.454780 5.941108 4.513049 2.338805 2.344295 2.400055 2.396043 6.786917 6.412409 5.358341 5.204535 5.034913 8.208665 7.257032 6.199695 7.149232 2.666587 1.393987 1.391000 0.000000 5.023120 8.163431 6.078338 1.444397 5.959342 2.689326 4.921468 9.156451 8.561162 7.219938 6.627869 6.948348 10.360827 9.342827 7.596679 8.895763 4.019643 2.393449 4.746552 3.664340 0.000000 5.129500 4.146931 4.314251 5.948731 1.445163 4.907770 2.671668 4.393142 4.309207 4.038812 4.523386 3.957460 5.880975 5.032036 5.198916 5.429714 3.991440 4.738994 2.388693 3.661783 7.128636 0.000000 5.790890 2.056739 4.089304 8.697546 5.148187 6.982873 4.896503 1.093631 2.151232 3.054830 4.321904 3.013022 2.163534 3.010851 4.790412 4.265909 5.765345 7.410218 5.502813 6.800590 9.525323 3.919089 0.000000 5.940867 2.696513 4.307343 9.742192 7.411886 7.758683 6.344040 2.158038 2.784536 3.462651 4.594416 3.398726 1.092670 3.493589 5.039174 4.575544 6.644948 8.550144 7.290861 8.396985 10.183817 6.479051 3.069595 0.000000 6.997453 2.686725 4.787234 10.177694 7.246387 8.418822 6.731801 2.154889 3.478747 4.301614 5.634002 3.908187 1.092061 4.295212 6.159442 5.596962 7.306672 8.978524 7.421761 8.571505 10.818979 6.192551 2.484349 1.781307 0.000000 6.776641 3.378476 5.386812 10.543976 7.509038 8.574418 6.779343 2.145124 2.839992 4.042104 5.157417 4.281606 1.092995 3.089395 5.282934 4.410138 7.339156 9.269118 7.648235 8.906865 11.143446 6.325950 2.506868 1.778047 1.774066 0.000000 5.710187 4.237200 5.662548 9.808390 6.784321 7.711622 5.832250 2.912945 2.161040 3.411428 3.922087 4.476147 3.235112 1.083634 3.418702 2.160535 6.390174 8.484216 6.842094 8.161999 10.395142 5.600234 3.103893 3.619341 4.201497 2.703508 0.000000 2.853440 5.667860 5.324004 7.298583 6.251721 5.092968 4.314850 5.331349 3.848047 3.381359 2.147781 4.748040 6.214615 3.406412 1.083461 2.151822 4.074695 6.175543 5.569491 6.449527 7.481955 5.866939 5.852471 6.046856 7.230326 6.312253 4.303210 0.000000 4.888872 5.678462 6.273690 9.295101 7.100209 7.110147 5.671038 4.744637 3.370716 3.849915 3.403532 5.302124 5.320375 2.148410 2.146959 1.084152 5.893280 8.050152 6.836361 7.997604 9.677219 6.233260 5.096394 5.359108 6.378866 4.999656 2.490235 2.459072 0.000000 5.534757 6.671997 5.347341 2.604517 2.617319 3.379526 3.377667 7.543112 7.289327 6.309530 6.240192 5.892108 8.970770 8.151147 7.214929 8.105166 3.746830 2.171411 2.170999 1.080331 4.044912 4.054204 7.450179 9.226188 9.248017 9.675515 9.006379 7.471861 8.939392 0.000000 4.737212 7.717072 5.536106 2.095734 6.191776 2.682877 4.953821 8.786307 8.255393 6.882500 6.369836 6.498546 9.888955 9.113508 7.434528 8.731690 3.946284 2.711397 4.944142 4.013217 1.091402 7.254629 9.249085 9.627143 10.319517 10.722015 10.173959 7.392411 9.565489 4.509113 0.000000 6.110933 9.122561 7.029201 2.019795 6.700081 3.748569 5.897964 10.159151 9.612586 8.277438 7.712565 7.944166 11.365740 10.412514 8.676884 9.973573 5.073247 3.249518 5.573494 4.358011 1.088709 7.954316 10.497632 11.197333 11.782002 12.169377 11.459213 8.542935 10.747340 4.505333 1.788713 0.000000 4.730012 8.408210 6.382529 2.096055 6.214983 2.684207 4.952999 9.270725 8.510659 7.179937 6.395609 7.129641 10.481586 9.149359 7.208092 8.550623 3.945999 2.716231 4.956834 4.026915 1.091469 7.304891 9.666702 10.280978 11.037231 11.191603 10.211260 6.949076 9.245166 4.532764 1.787237 1.788567 0.000000 6.217689 4.773417 5.198007 6.697528 2.020269 5.889764 3.732109 4.929529 5.048058 4.972224 5.547833 4.821183 6.341167 5.712186 6.143845 6.223114 5.048102 5.573555 3.247006 4.362360 7.960467 1.088676 4.249453 7.063047 6.526263 6.721414 6.124360 6.825384 6.961312 4.524024 8.132526 8.716234 8.186762 0.000000 4.850792 3.090596 3.461248 6.138067 2.093575 4.902357 2.679508 3.472920 3.604529 3.352324 4.117551 3.036379 4.939175 4.548954 4.947493 5.133832 3.903159 4.896797 2.694547 3.976125 7.222996 1.091843 3.075385 5.516462 5.200043 5.489639 5.130677 5.753188 6.041928 4.479091 7.183666 8.092458 7.457622 1.788775 0.000000 4.836659 4.428460 4.659055 6.232137 2.099017 4.960053 2.647400 4.394769 3.991394 3.812614 4.077801 4.134251 5.887285 4.445219 4.501239 4.676043 3.918805 4.972900 2.719240 4.047086 7.322235 1.091087 3.965437 6.464231 6.362818 6.189655 5.014031 5.099740 5.379290 4.568472 7.494912 8.201498 7.336349 1.788744 1.787650 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5199,-2.1003,.1939;-2.4059,1.3385,1.5492;-.4099,.4642,2.071;4.8984,.1371,.3975;1.3274,2.5799,-1.3881;2.7988,-.8254,.2673;.9965,.4073,-.6832;-3.5166,1.0862,.6331;-3.0545,-.1071,-.153;-1.7862,-.4754,.2807;-1.1076,-1.5518,-.3089;-1.3986,.4378,1.3757;-4.7929,.8815,1.4287;-3.7137,-.8104,-1.1547;-1.7655,-2.2597,-1.3145;-3.0556,-1.8975,-1.7235;1.5354,-.6593,-.1163;3.6059,.2191,.0512;1.817,1.4484,-.8592;3.1644,1.4137,-.5155;5.3712,-1.0835,1.0081;-.0949,2.6532,-1.6333;-3.5942,1.9702,-.0061;-4.6942,.0203,2.0939;-5.0151,1.771,2.0221;-5.6247,.7045,.7421;-4.7051,-.5228,-1.4844;-1.2679,-3.093,-1.7961;-3.5373,-2.4691,-2.5087;3.8214,2.2587,-.662;4.8441,-1.276,1.9442;6.4286,-.909,1.1998;5.2449,-1.929,.3295;-.2588,3.6533,-2.0309;-.6498,2.5213,-.7022;-.4044,1.9012,-2.3608; 0.4847679 0.1764630 0.1595189 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= 992 RedAO= T EigKep= 1.11D-06 NBF= 992 NBsUse= 988 1.00D-06 EigRej= 9.97D-07 NBFU= 988 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= 1102 1102 1102 1102 1102 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.98791148136 -1389.06156708128 -0.073655599925 -1389.06152550613 0.000041575151 -1389.06200356038 -0.000478054246 -1389.06207033598 -0.000066775603 -1389.06207541318 -0.000005077195 -1389.06207597887 -0.000000565696 -1389.06207602181 -0.000000042936 -1389.06207603189 -0.000000010085 -1389.06207603245 -0.000000000553 -1389.06207603249 -0.000000000040 -1389.06207603 11 1.384085784500e+03 -7.204376755454e+03 2.459613375485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413031735 LenY= 1411767235 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. PT24872.600S Sat Sep 7 04:38:11 2024 -88.86935 -19.17473 -19.17075 -19.17068 -19.11962 -14.31808 -14.31562 -10.31156 -10.28350 -10.28297 -10.27995 -10.24738 -10.22945 -10.21624 -10.21519 -10.20457 -10.20377 -10.19508 -10.19335 -10.19270 -10.17680 -10.16766 -7.95440 -5.91806 -5.91423 -5.90920 -1.11293 -1.09262 -1.08786 -1.03439 -0.99275 -0.89433 -0.88977 -0.82511 -0.80266 -0.78777 -0.77065 -0.73723 -0.73251 -0.69606 -0.66565 -0.65823 -0.63242 -0.62203 -0.61693 -0.56897 -0.55643 -0.54405 -0.52658 -0.50406 -0.49930 -0.49243 -0.49054 -0.48446 -0.47569 -0.47298 -0.46046 -0.45213 -0.44725 -0.43447 -0.42816 -0.41671 -0.41260 -0.40899 -0.40186 -0.39154 -0.38393 -0.38103 -0.36930 -0.36718 -0.36303 -0.36116 -0.35653 -0.34511 -0.31864 -0.31276 -0.29809 -0.28995 -0.28387 -0.27924 -0.27386 -0.26442 -0.23400 -0.06998 -0.03951 -0.02930 -0.01726 0.00030 0.00859 0.01347 0.01829 0.02163 0.02603 0.02960 0.03225 0.03754 0.03878 0.04073 0.04355 0.04657 0.05441 0.05883 0.06259 0.06405 0.06911 0.07065 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1.09419 1.10038 1.10939 1.11185 1.11631 1.12034 1.12534 1.12634 1.13252 1.13704 1.14666 1.15244 1.15746 1.15873 1.16673 1.16706 1.17139 1.17750 1.18108 1.18247 1.18995 1.19529 1.20613 1.20843 1.21676 1.21887 1.22274 1.22702 1.22959 1.23369 1.23876 1.24538 1.24691 1.24804 1.25096 1.26111 1.26811 1.27032 1.27365 1.27765 1.28529 1.28752 1.29494 1.29681 1.30773 1.31166 1.31263 1.33274 1.33995 1.34245 1.35083 1.35220 1.35632 1.36092 1.36582 1.36894 1.37497 1.38289 1.38694 1.39712 1.39816 1.40016 1.40525 1.40915 1.42324 1.42696 1.42976 1.44025 1.44524 1.44752 1.45496 1.45769 1.46741 1.47305 1.48141 1.48615 1.49495 1.50013 1.50351 1.51184 1.51342 1.51844 1.53097 1.53502 1.54284 1.54871 1.55225 1.56073 1.56280 1.56571 1.58413 1.59210 1.59954 1.60589 1.61513 1.62030 1.63457 1.64091 1.65166 1.66202 1.67309 1.68198 1.68499 1.69248 1.70747 1.71049 1.71927 1.72617 1.74098 1.75381 1.75715 1.77079 1.77835 1.78340 1.79250 1.80737 1.82319 1.82401 1.84800 1.85209 1.85560 1.86661 1.86927 1.88252 1.88657 1.90622 1.91089 1.91860 1.92805 1.93012 1.94380 1.95325 1.95645 1.96614 1.97161 1.98113 1.98169 1.98824 1.99220 2.00088 2.00560 2.02027 2.02408 2.02826 2.03619 2.04258 2.05340 2.05683 2.07499 2.07657 2.08756 2.08977 2.09658 2.10339 2.10887 2.11940 2.12271 2.12632 2.14579 2.14866 2.15934 2.16466 2.17385 2.18651 2.19449 2.19848 2.20982 2.21777 2.22973 2.24862 2.25218 2.26901 2.27146 2.28519 2.29493 2.30423 2.31177 2.32775 2.33839 2.34974 2.36187 2.39122 2.40378 2.41101 2.41833 2.42438 2.45288 2.45461 2.47464 2.49067 2.50100 2.51274 2.53916 2.55124 2.56749 2.58206 2.59473 2.60201 2.61223 2.64010 2.65547 2.66519 2.68647 2.71002 2.71275 2.73803 2.74494 2.75909 2.76747 2.77633 2.78148 2.78875 2.79499 2.80166 2.81498 2.82606 2.83816 2.84952 2.85627 2.86123 2.86551 2.87234 2.87941 2.88290 2.89023 2.90456 2.91292 2.91659 2.91954 2.92786 2.93148 2.94085 2.94243 2.94877 2.96113 2.96698 2.97436 2.98179 2.98691 2.99170 3.00705 3.01133 3.02173 3.02209 3.02982 3.03700 3.04437 3.04836 3.06186 3.06324 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4.32397 4.33826 4.34100 4.34860 4.35415 4.35947 4.36395 4.37013 4.37169 4.38299 4.40224 4.41144 4.41694 4.42539 4.43978 4.45073 4.46237 4.46518 4.49188 4.49576 4.50418 4.51390 4.51739 4.52834 4.53185 4.54276 4.55111 4.56692 4.58027 4.58414 4.59962 4.60775 4.61455 4.62282 4.62499 4.64923 4.65336 4.65632 4.67640 4.70813 4.71649 4.74667 4.76904 4.80079 4.80146 4.85208 4.88214 4.89365 4.91657 4.91972 4.94558 4.96599 5.00038 5.03087 5.04953 5.07355 5.09443 5.10682 5.11543 5.13518 5.18316 5.18800 5.21432 5.21987 5.25152 5.26437 5.27133 5.27879 5.31359 5.34589 5.35494 5.38696 5.39455 5.41150 5.43165 5.46925 5.47258 5.50355 5.52306 5.53363 5.55500 5.56064 5.57823 5.58826 5.60006 5.65957 5.66514 5.67945 5.68658 5.69958 5.71547 5.76364 5.77229 5.77601 5.79652 5.79847 5.81535 5.82895 5.85285 5.86454 5.89196 5.90474 5.92276 5.94240 5.94806 5.97353 5.98420 6.00329 6.02070 6.03775 6.11094 6.16340 6.27422 6.36324 6.36890 6.39078 6.40644 6.47203 6.54798 6.58560 6.61068 6.86349 6.92820 6.97363 7.05825 7.08908 7.10457 7.12980 7.14971 7.15036 7.18236 7.19168 7.20277 7.23910 7.24366 7.26839 7.27186 7.28170 7.31266 7.31844 7.33108 7.34397 7.34605 7.35346 7.38185 7.39110 7.40245 7.41241 7.42175 7.44010 7.44509 7.45952 7.46778 7.48186 7.49905 7.52031 7.54391 7.54422 7.56684 7.59298 7.62287 7.64876 7.67778 7.69195 7.69676 7.72143 7.77884 7.81267 7.85431 7.86272 7.89169 7.90750 7.93316 7.93725 7.94493 7.94794 7.95717 7.96560 7.97290 7.97440 8.00546 8.05075 8.10942 8.12086 8.12785 8.15480 8.20778 8.26337 8.28271 8.29975 8.35064 8.37010 8.40440 8.41850 8.46073 8.52920 8.54691 8.59866 8.66851 8.72205 8.92266 9.40741 10.40329 10.48841 10.56622 10.64812 10.69750 10.73255 11.03277 11.17476 11.32210 11.71192 14.41079 14.41375 14.42123 14.44204 14.44632 14.48350 14.48837 14.50325 14.52970 14.54514 14.56400 14.71317 14.74499 14.97467 14.99495 15.02321 15.07953 15.11256 15.12812 15.22555 17.63278 17.97079 18.06008 24.04330 24.30129 24.30313 24.33404 24.53119 24.58649 24.91560 24.99528 25.10676 25.14802 25.23780 25.38206 25.40310 25.59434 25.78456 36.31176 36.38547 50.24738 50.26411 50.27059 50.50721 189.74802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.605258 -0.745724 -0.792579 -0.677927 -0.714970 -0.919473 -0.830573 0.267280 0.279943 0.475675 0.572318 0.609737 -0.530507 -0.119432 -0.597104 -0.339892 0.761006 1.173018 1.262067 -0.666453 -0.103492 -0.125857 0.173576 0.171056 0.158519 0.170554 0.163496 0.160785 0.158047 0.160273 0.175601 0.158041 0.174392 0.157927 0.204328 0.181602 -0.00000 -6.3638 -0.3477 -5.0906 8.1568 -94.9189 -129.5743 -139.2797 -5.5919 10.3117 -1.4184 26.3387 -8.3167 -18.0220 -5.5919 10.3117 -1.4184 -38.8504 22.3463 -21.0302 -13.5101 -15.5576 13.6091 -3.4555 -11.0626 -21.8766 -11.0021 -5567.7543 -1834.6475 -1126.4439 -275.2230 196.8445 -24.8563 5.4014 41.0205 -12.3175 -1343.2623 -1199.9697 -464.6797 5.4096 50.9315 15.6332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Single Point pyriftalid CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.062076 RMSD=9.141e-09 Dipole=-2.5854613,0.2559085,1.8837101 Quadrupole=19.8253196,-6.2011134,-13.6242063,4.3730046,-6.8017764,-1.9594561 PG=C01 [X(C15H14N2O4S1)] 0 0.4089297907 2.0421082007 -0.4710074652 0 -2.339834289 -1.6335063364 -1.5463851242 0 -0.3557720709 -0.7443758414 -2.0882393093 0 4.8665055272 -0.0334779261 -0.2693739953 0 1.3128120745 -2.4047448466 1.6425263596 0 2.7314817413 0.8556956649 -0.3216666202 0 0.9359030447 -0.3355231144 0.6923567865 0 -3.4945222265 -1.3266142219 -0.7042883861 0 -3.1057748595 -0.0383589694 -0.0374808824 0 -1.8345378095 0.3295978307 -0.462702576 0 -1.2176439637 1.488801607 0.0295911492 0 -1.3719777059 -0.6810557055 -1.4362479852 0 -4.7441021542 -1.2585893741 -1.5632640498 0 -3.8286159738 0.7432497108 0.8566021293 0 -1.9393789542 2.2754554498 0.9270418778 0 -3.231674507 1.9100314565 1.326296139 0 1.4601292006 0.6834682451 0.0318643152 0 3.5647379454 -0.1273682476 0.0367463011 0 1.7840112067 -1.3191030992 1.0109677364 0 3.1421774507 -1.2698049003 0.7145960739 0 5.3211681315 1.1312534579 -0.9925372528 0 -0.1148504659 -2.5059176332 1.8426238529 0 -3.5673183161 -2.1385751821 0.0247170948 0 -4.6484695892 -0.4712380374 -2.3148364502 0 -4.9114675475 -2.2149603007 -2.0632050823 0 -5.6084032687 -1.0406228418 -0.9307196797 0 -4.8219507432 0.4548876753 1.17970589 0 -1.4906114817 3.1745480462 1.3321689528 0 -3.7639444566 2.5442256777 2.0262040135 0 3.8214734582 -2.0679685266 0.9765249136 0 4.8258041172 1.2008605989 -1.962551948 0 6.3908016605 0.9780052308 -1.1255263315 0 5.1386178705 2.0396814658 -0.4157020277 0 -0.2600560432 -3.4627157518 2.3412911505 0 -0.6360394857 -2.4970784216 0.883245951 0 -0.4790094561 -1.6922208538 2.471716539