Gaussian 16 GINC-HAMILTON16 ALCAMI Optimization Butoxycarboxim CONF8 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14N2O4S)] C1[X(C7H14N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 208.15089999999992 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4234,.5797,-.3465;-2.5081,.083,-1.7196;-3.6641,.9157,.3503;1.8498,-.9946,-.4092;4.0198,-.8107,-.6406;.7545,-.5431,.2889;2.9964,.5646,.8409;-1.5562,-.674,.6524;-.3178,-1.1131,-.0835;-1.3508,-.1894,2.077;-1.3751,2.0157,-.3431;-.4161,-2.1532,-1.1489;3.0319,-.4031,-.0712;4.2051,1.2451,1.2422;-2.271,-1.5039,.6505;-.6918,.6736,2.1444;-2.3048,.0625,2.5362;-.9066,-.9926,2.6637;-.4114,1.7891,-.7927;-1.8874,2.7659,-.9465;-1.2471,2.3954,.6679;-1.4409,-2.4868,-1.2804;-.0508,-1.7778,-2.1048;.1915,-3.0204,-.8867;2.1153,.8303,1.2503;3.9418,1.9995,1.9781;4.6874,1.7448,.4016;4.9232,.5626,1.6979; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488789/Gau-3946068.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488789/" 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 Butoxycarboxim CONF8 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 32 16 16 16 16 14 14 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 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 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 (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 1 1 1 1 4 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 2 3 8 11 6 13 13 9 13 14 25 9 10 15 12 16 17 18 19 20 21 22 23 24 26 27 28 1.4626 1.4622 1.8225 1.7779 1.3751 1.3643 1.2109 1.2702 1.3303 1.444 1.0072 1.506 1.5187 1.0954 1.4922 1.088 1.0884 1.0893 1.0873 1.0906 1.0875 1.0856 1.0901 1.0908 1.0863 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 6 4 13 13 14 1 1 1 9 9 10 6 6 8 8 8 8 16 16 17 1 1 1 19 19 20 9 9 9 22 22 23 4 4 5 7 7 7 26 26 27 1 1 1 1 1 1 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 8 11 8 11 11 13 9 14 25 25 9 10 15 10 15 15 8 12 12 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 7 7 26 27 28 27 28 28 118.441 107.967 108.0779 107.4946 108.2915 105.9003 114.9639 112.1012 120.7336 119.5984 119.666 108.9066 111.0381 102.1059 116.1162 108.3571 109.3657 114.8402 125.2954 119.8618 113.1523 110.5558 108.976 108.7338 107.7299 107.5028 110.699 106.1106 110.6861 109.3248 110.6636 109.237 111.2771 111.3406 110.2293 108.4204 108.0988 107.3308 116.3879 117.5222 126.0891 108.2212 111.8354 111.8659 108.1314 108.1293 108.5251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 8 8 8 13 6 6 4 4 14 14 25 25 13 13 13 25 25 25 1 1 10 10 15 15 1 1 1 9 9 9 15 15 15 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 6 6 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 13 13 9 9 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 10 15 9 10 15 9 10 15 19 20 21 19 20 21 19 20 21 9 5 7 8 12 4 5 4 5 26 27 28 26 27 28 6 12 6 12 6 12 16 17 18 16 17 18 16 17 18 22 23 24 22 23 24 47.3202 176.3898 -67.132 176.1613 -54.7691 61.7091 -68.2472 60.8224 177.3005 -54.4285 64.0843 -177.5147 176.111 -65.3762 53.0248 61.0633 179.5762 -62.0228 178.9155 177.7691 -2.5254 179.3978 -0.0099 -179.4952 0.1783 0.0001 179.6736 179.1548 60.1521 -61.8268 -0.3401 -119.3428 118.6782 97.8741 -82.6833 -28.3198 151.1228 -151.8087 27.6338 -64.8548 57.3812 175.3251 60.2591 -177.5048 -59.5609 -176.778 -54.5419 63.402 179.8404 -59.0811 59.9195 0.4601 121.5387 -119.4607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1121.0063380122 28 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= 400 RedAO= T EigKep= 8.58D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00128 0.00280 0.00405 0.00699 0.00913 0.01456 0.01511 0.01687 0.02106 0.02608 0.04078 0.04761 0.05068 0.05579 0.05948 0.06065 0.06312 0.06496 0.07119 0.07195 0.07285 0.07480 0.07531 0.07771 0.08290 0.11256 0.14566 0.15315 0.15864 0.15989 0.15996 0.16002 0.16006 0.16017 0.16031 0.16082 0.16154 0.16215 0.16559 0.16856 0.17473 0.19682 0.21802 0.22432 0.24457 0.25045 0.25663 0.26960 0.28085 0.28341 0.29195 0.32038 0.33313 0.34014 0.34534 0.34708 0.34735 0.34743 0.34784 0.34843 0.34958 0.35055 0.35105 0.35181 0.35268 0.35524 0.37769 0.39016 0.39289 0.44536 0.46381 0.52359 0.67723 0.76660 0.89152 0.90556 0.97477 -2.80026239e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.79336 2.79318 3.50787 3.39376 2.67730 2.61909 2.30694 2.41580 2.52309 2.75534 1.90867 2.85944 2.88217 2.06708 2.82931 2.05955 2.06085 2.06382 2.05796 2.06270 2.05793 2.05551 2.06502 2.06806 2.05829 2.06410 2.06494 2.05813 1.88553 1.89025 1.87430 1.89329 1.85210 1.99849 1.93721 2.11416 2.06183 2.10671 1.89771 1.92837 1.75784 2.03547 1.89530 1.92841 2.00345 2.18015 2.09956 1.96035 1.92369 1.89274 1.90630 1.88635 1.89285 1.90348 1.83730 1.90508 1.93161 1.95326 1.92919 1.94146 1.92419 1.91018 1.90603 1.90960 1.87099 2.02869 2.04584 2.20865 1.88754 1.93451 1.93778 1.90232 1.90279 1.89838 0.86855 3.12326 -1.12122 3.10555 -0.92293 1.11578 -1.15547 1.09924 3.13795 -0.97920 1.09397 -3.11807 3.05090 -1.15911 0.91204 1.04162 3.11480 -1.09724 -3.13914 3.14007 -0.00454 -3.13302 0.00054 3.13017 -0.01479 0.02200 -3.12296 3.12047 1.03613 -1.07586 -0.05540 -2.13974 2.03146 1.71514 -1.41883 -0.47854 2.67068 -2.67021 0.47900 -1.14307 0.98690 3.05656 1.03516 -3.11806 -1.04840 -3.07308 -0.94311 1.12655 -3.10383 -0.98669 1.06715 0.02932 2.14646 -2.08288 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00005 -0.00003 0.00011 -0.00003 0.00007 -0.00004 0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00006 -0.00004 0.00001 0.00003 0.00004 -0.00003 0.00003 -0.00004 -0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00000 -0.00000 -0.00003 0.00001 -0.00005 0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00058 0.00053 0.00059 0.00056 0.00051 0.00057 0.00053 0.00048 0.00054 0.00014 0.00016 0.00012 0.00011 0.00013 0.00009 0.00013 0.00016 0.00011 -0.00013 0.00003 0.00005 0.00006 0.00002 0.00009 0.00010 -0.00003 -0.00001 -0.00050 -0.00049 -0.00048 -0.00038 -0.00037 -0.00036 0.00012 0.00016 0.00020 0.00024 0.00011 0.00015 0.00057 0.00052 0.00056 0.00049 0.00044 0.00047 0.00055 0.00050 0.00054 -0.00054 -0.00057 -0.00060 -0.00058 -0.00062 -0.00064 0.00003 0.00002 -0.00005 0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00004 -0.00005 -0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00006 0.00002 -0.00019 -0.00020 -0.00018 -0.00015 -0.00017 -0.00014 -0.00018 -0.00020 -0.00017 0.00014 -0.00002 -0.00002 0.00008 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00007 0.00003 0.00013 -0.00005 0.00004 0.00001 0.00010 -0.00017 -0.00016 -0.00015 -0.00009 -0.00008 -0.00007 -0.00013 -0.00012 -0.00012 -0.00007 -0.00009 -0.00010 -0.00018 -0.00020 -0.00020 -0.00002 -0.00001 0.00007 -0.00002 0.00003 -0.00008 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00002 -0.00001 0.00006 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00056 0.00057 0.00058 0.00053 0.00054 0.00056 0.00054 0.00055 0.00056 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 0.00001 0.00002 0.00003 0.00014 0.00000 0.00009 0.00010 -0.00001 0.00001 -0.00054 -0.00054 -0.00053 -0.00045 -0.00045 -0.00043 0.00015 0.00029 0.00015 0.00029 0.00012 0.00025 0.00040 0.00036 0.00040 0.00040 0.00036 0.00040 0.00042 0.00038 0.00042 -0.00061 -0.00067 -0.00070 -0.00076 -0.00081 -0.00085 2.79333 2.79317 3.50794 3.39374 2.67733 2.61901 2.30698 2.41582 2.52313 2.75533 1.90867 2.85943 2.88218 2.06708 2.82931 2.05956 2.06085 2.06382 2.05796 2.06271 2.05794 2.05551 2.06503 2.06805 2.05829 2.06410 2.06495 2.05812 1.88552 1.89027 1.87430 1.89329 1.85212 1.99846 1.93720 2.11417 2.06180 2.10673 1.89770 1.92837 1.75782 2.03548 1.89530 1.92843 2.00342 2.18014 2.09959 1.96038 1.92365 1.89275 1.90628 1.88633 1.89290 1.90350 1.83731 1.90507 1.93161 1.95326 1.92918 1.94145 1.92413 1.91021 1.90602 1.90966 1.87098 2.02872 2.04584 2.20862 1.88752 1.93449 1.93779 1.90234 1.90281 1.89837 0.86910 3.12382 -1.12064 3.10608 -0.92239 1.11634 -1.15493 1.09979 3.13851 -0.97926 1.09393 -3.11813 3.05085 -1.15915 0.91198 1.04157 3.11476 -1.09730 -3.13913 3.14009 -0.00451 -3.13288 0.00054 3.13026 -0.01469 0.02199 -3.12295 3.11993 1.03559 -1.07638 -0.05585 -2.14019 2.03103 1.71530 -1.41854 -0.47839 2.67096 -2.67010 0.47925 -1.14267 0.98727 3.05696 1.03555 -3.11770 -1.04800 -3.07266 -0.94272 1.12697 -3.10444 -0.98736 1.06645 0.02857 2.14565 -2.08373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.001799 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.370182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 4 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 2 3 8 11 6 13 13 9 13 14 25 9 10 15 12 16 17 18 19 20 21 22 23 24 26 27 28 1.4782 1.4781 1.8563 1.7959 1.4168 1.386 1.2208 1.2784 1.3352 1.4581 1.01 1.5131 1.5252 1.0939 1.4972 1.0899 1.0906 1.0921 1.089 1.0915 1.089 1.0877 1.0928 1.0944 1.0892 1.0923 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 4 13 13 14 1 1 1 9 9 10 6 6 8 8 8 8 16 16 17 1 1 1 19 19 20 9 9 9 22 22 23 4 4 5 7 7 7 26 26 27 1 1 1 1 1 1 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 8 11 8 11 11 13 9 14 25 25 9 10 15 10 15 15 8 12 12 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 7 7 26 27 28 27 28 28 117.9221 108.0331 108.3035 107.3897 108.4775 106.1174 114.5052 110.994 121.1323 118.1339 120.7057 108.7308 110.4874 100.717 116.6236 108.5928 110.4898 114.7894 124.9134 120.2957 112.32 110.2192 108.4462 109.223 108.08 108.4526 109.0616 105.2696 109.1528 110.6731 111.9135 110.5347 111.2375 110.2479 109.4455 109.2074 109.4119 107.1998 116.2356 117.218 126.5462 108.1479 110.8395 111.0265 108.995 109.0221 108.7689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 8 8 8 13 6 6 4 4 14 14 25 25 13 13 13 25 25 25 1 1 10 10 15 15 1 1 1 9 9 9 15 15 15 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 13 13 9 9 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 9 10 15 9 10 15 9 10 15 19 20 21 19 20 21 19 20 21 9 5 7 8 12 4 5 4 5 26 27 28 26 27 28 6 12 6 12 6 12 16 17 18 16 17 18 16 17 18 22 23 24 22 23 49.764 178.9494 -64.2413 177.9349 -52.8798 63.9295 -66.2035 62.9818 179.7911 -56.1043 62.68 -178.652 174.8036 -66.4121 52.2558 59.6804 178.4646 -62.8674 -179.8593 179.9128 -0.2601 -179.509 0.0311 179.3457 -0.8474 1.2606 -178.9325 178.7899 59.3657 -61.642 -3.1741 -122.5982 116.3941 98.2704 -81.2928 -27.4183 153.0185 -152.9919 27.4449 -65.493 56.5455 175.1279 59.3101 -178.6515 -60.069 -176.0746 -54.0361 64.5463 -177.8362 -56.5333 61.1432 1.6802 122.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0289765233 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4233,.5797,-.3465;-2.5081,.083,-1.7196;-3.6641,.9157,.3503;1.8498,-.9946,-.4092;4.0198,-.8107,-.6406;.7545,-.5431,.2889;2.9964,.5646,.8409;-1.5562,-.674,.6524;-.3178,-1.1131,-.0835;-1.3508,-.1894,2.077;-1.3751,2.0157,-.343;-.4161,-2.1533,-1.1489;3.0319,-.4031,-.0712;4.2051,1.2451,1.2422;-2.2711,-1.5039,.6505;-.6918,.6736,2.1444;-2.3048,.0625,2.5362;-.9066,-.9926,2.6637;-.4114,1.7891,-.7927;-1.8874,2.7659,-.9465;-1.2471,2.3954,.6679;-1.4409,-2.4868,-1.2804;-.0508,-1.7778,-2.1048;.1915,-3.0204,-.8867;2.1153,.8303,1.2502;3.9418,1.9995,1.9781;4.6874,1.7448,.4016;4.9232,.5626,1.6979; 0.000000 1.462625 0.000000 1.462175 2.512822 0.000000 4.554361 4.676500 5.884666 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1.93182 1.95994 1.96411 1.98761 1.99413 2.04113 2.05311 2.06461 2.07100 2.07258 2.09870 2.12286 2.14010 2.15020 2.20554 2.22586 2.23287 2.25008 2.27682 2.29427 2.31211 2.35739 2.40905 2.42371 2.43912 2.46036 2.47183 2.48260 2.49708 2.50263 2.50617 2.51621 2.51909 2.53132 2.53726 2.56858 2.57852 2.59528 2.60628 2.60777 2.61426 2.61949 2.63203 2.66729 2.67976 2.69416 2.72571 2.73347 2.74472 2.77811 2.79182 2.79921 2.82699 2.84039 2.84442 2.85473 2.87087 2.89426 2.89684 2.92381 2.92429 2.92833 2.97799 2.98046 2.98501 3.01500 3.02309 3.03167 3.03641 3.05495 3.07699 3.10986 3.15980 3.20913 3.25575 3.28800 3.35882 3.36271 3.39558 3.46238 3.49052 3.50691 3.53329 3.60264 3.64428 3.66209 3.73643 3.74835 3.75551 3.80233 3.81406 3.82704 3.83966 3.85063 3.87382 3.91102 3.95412 3.97302 4.14217 4.15099 4.29815 4.42738 4.72862 4.86037 4.92790 4.98015 5.02490 5.03249 5.04538 5.07492 5.09574 5.14274 5.20454 5.29711 5.49477 5.72097 5.96676 8.17182 17.35842 17.40513 17.50938 23.80568 23.88522 23.90847 23.94033 23.94538 23.97700 24.00147 35.57204 35.62325 49.86534 49.89215 49.91433 50.04215 189.29426 1-A. -1.2689 -5.5601 3.2427 6.5605 -134.2332 -84.2956 -87.4465 17.8960 0.2564 8.7112 -32.2414 17.6962 14.5452 17.8960 0.2564 8.7112 -47.2580 -10.9277 1.6562 -3.6084 -63.0917 30.3798 5.1969 -8.9264 3.4951 9.7609 -4388.1150 -832.8862 -480.9866 347.9412 -65.9574 42.1547 14.2907 6.4327 16.7650 -779.6950 -693.7419 -224.5867 73.0007 -9.1999 -22.8308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4777,.5692,-.3396;-2.618,.0271,-1.7076;-3.7108,.9242,.394;1.8636,-.9611,-.457;4.0473,-.7306,-.7499;.7533,-.5134,.3006;3.0466,.5439,.859;-1.5642,-.6817,.6834;-.3192,-1.1054,-.0648;-1.3651,-.1659,2.1049;-1.4217,2.02,-.4134;-.4026,-2.1364,-1.1472;3.0686,-.3665,-.1174;4.2673,1.2121,1.2943;-2.2765,-1.5118,.6735;-.7128,.7064,2.1411;-2.3271,.0862,2.5525;-.9046,-.9584,2.6987;-.4719,1.7457,-.8702;-1.9585,2.7347,-1.0398;-1.2894,2.4171,.592;-1.4281,-2.4654,-1.2998;-.0111,-1.7334,-2.0845;.2193,-2.9964,-.88;2.1639,.7373,1.3101;4.0048,1.9212,2.0783;4.7307,1.753,.4663;4.9877,.4928,1.6914; 0.000000 1.478180 0.000000 1.478088 2.532981 0.000000 4.604692 4.756607 5.945877 0.000000 6.665841 6.776172 8.014676 2.215197 0.000000 3.467238 3.961157 4.690872 1.416765 3.464210 0.000000 5.652960 6.240374 6.784123 2.322991 2.283449 2.586285 0.000000 1.856285 2.707336 2.696402 3.623399 5.791870 2.354995 4.774209 0.000000 2.745791 3.043986 3.979125 2.222447 4.435702 1.278385 3.860337 1.513149 0.000000 2.784564 4.017691 3.101268 4.197677 6.145131 2.804272 4.638946 1.525181 2.585381 0.000000 1.795900 2.660390 2.663193 4.436418 6.130913 3.414415 4.874779 2.919241 3.332398 3.335071 0.000000 3.504150 3.146860 4.763138 2.644584 4.683555 2.463089 4.806923 2.610930 1.497205 3.922431 4.341971 0.000000 5.629144 5.917869 6.920179 1.385960 1.220782 2.357329 1.335164 4.712144 3.467848 4.963586 5.093695 4.030249 0.000000 6.969816 7.604117 8.033922 3.683374 2.828652 4.038873 1.458063 6.161669 5.315393 5.854910 5.994441 6.243534 2.433437 0.000000 2.323247 2.855608 2.840685 4.326943 6.528918 3.211840 5.709317 1.093851 2.131101 2.165790 3.792767 2.686433 5.523420 7.115207 0.000000 3.047555 4.347825 3.476754 4.021066 5.751648 2.650460 3.975406 2.185535 2.881623 1.089869 2.958552 4.357890 4.533390 5.076836 3.085333 0.000000 2.936087 4.270489 2.697497 5.264631 7.225341 3.862588 5.652830 2.159906 3.507449 1.090555 3.654556 4.725666 6.037173 6.807079 2.467122 1.777578 0.000000 3.746951 4.829310 4.090351 4.197786 6.038657 2.949133 4.610155 2.138461 2.828635 1.092127 4.338517 4.053470 4.905840 5.781980 2.507916 1.766167 1.770880 0.000000 2.385097 2.874044 3.572582 3.598881 5.154540 2.824048 4.100557 3.081988 2.966549 3.647311 1.089025 3.892577 4.190877 5.237379 4.031169 3.194660 4.232082 4.498428 0.000000 2.334358 2.865670 2.899049 5.348532 6.939795 4.438531 5.784108 3.846627 4.287693 4.319116 1.091533 5.114708 5.978280 6.821033 4.590124 3.972870 4.478360 5.359670 1.793524 0.000000 2.386321 3.572857 2.851493 4.738591 6.339464 3.584048 4.730913 3.112261 3.712243 2.994404 1.089012 4.954391 5.219611 5.729087 4.051775 2.378762 3.217700 3.997517 1.804755 1.792015 0.000000 3.351532 2.791893 4.423746 3.716049 5.769901 3.336241 5.808596 2.670839 2.145836 4.108935 4.572127 1.087728 5.101411 7.258857 2.350165 4.734129 4.707370 4.304984 4.339568 5.233554 5.238031 0.000000 3.798756 3.168083 5.185878 2.599982 4.388316 2.785935 4.816635 3.343541 2.137332 4.673395 4.343924 1.092760 3.901641 6.196527 3.575969 4.929537 5.493281 4.927182 3.713534 4.984672 5.101350 1.777460 0.000000 4.503271 4.228035 5.695617 2.650533 4.450192 2.800774 4.853002 3.314062 2.128429 4.408078 5.298496 1.094369 3.951805 6.230976 3.293408 4.868937 5.269570 4.268858 4.792140 6.132968 5.809348 1.781026 1.760404 0.000000 4.928904 5.698827 5.948634 2.469213 3.153611 2.138378 1.010024 4.037920 3.383942 3.728440 4.179913 4.569817 2.018560 2.156404 5.018003 2.994486 4.704912 3.770787 3.566205 5.148323 3.906748 5.474559 4.728374 4.745288 0.000000 7.049603 7.860112 7.959983 4.395405 3.877173 4.433851 2.074034 6.303521 5.696441 5.761295 5.971982 6.803920 3.306193 1.089201 7.294734 4.871889 6.609413 5.725253 5.363334 6.778238 5.521192 7.756930 6.841928 6.874863 2.319652 0.000000 7.349283 7.855388 8.482405 4.054456 2.848588 4.580747 2.110013 6.752838 5.826957 6.597442 6.220654 6.639425 2.755963 1.092276 7.733220 5.790698 7.546044 6.640148 5.371530 6.926495 6.057922 7.671043 6.414524 6.687445 2.886572 1.775920 0.000000 7.737172 8.343651 8.805359 4.060677 2.888071 4.569094 2.112654 6.732279 5.813894 6.400291 6.916843 6.635223 2.773610 1.092721 7.604184 5.722264 7.376538 6.151413 6.159479 7.793264 6.656895 7.672092 6.648415 6.443927 2.859959 1.776582 1.776277 0.000000 C7H14N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.545,-.2364,-.4052;2.7587,1.0156,-1.1615;3.7364,-.9588,.0884;-1.8557,1.0594,-.0078;-3.9932,1.0486,-.5892;-.7831,.2482,.4379;-3.0475,-.9342,.034;1.4845,.1555,1.0671;.2783,.9417,.6016;1.2065,-1.1072,1.8761;1.5836,-1.3563,-1.4283;.3851,2.4152,.3584;-3.0468,.3792,-.2064;-4.2573,-1.7306,-.1333;2.1461,.8274,1.6213;.605,-1.8288,1.3235;2.1441,-1.5764,2.1763;.6565,-.8265,2.7768;.6576,-.8638,-1.7215;2.2075,-1.5552,-2.3015;1.3974,-2.2753,-.8745;1.3986,2.7706,.5311;.0911,2.6516,-.6672;-.3043,2.945,1.023;-2.1924,-1.3583,.3643;-4.0154,-2.7674,.0963;-4.6234,-1.67,-1.1606;-5.0467,-1.3911,.5418; 1.1441526 0.3069912 0.2831898 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 9.05D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 -4.99210694e-01 -2.18749785e+00 1.27579154e+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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008293793 0.003171925 0.003752932 -0.002178373 -0.005322254 -0.015479495 -0.014526263 0.003688256 0.007063662 0.003003559 -0.012425875 -0.013486332 0.014892306 -0.005633057 -0.008230286 -0.007803433 0.010778887 0.012492091 -0.002359170 0.003331910 0.003043627 0.000585194 -0.006127111 0.004573000 -0.005924425 -0.005365458 -0.002042056 -0.000412165 0.001821108 0.005369536 0.005251806 0.008995818 -0.000562693 -0.001444919 -0.003175267 -0.002335653 -0.000621657 0.005436472 0.005194537 0.006415144 0.005217153 0.003653584 -0.000460664 0.001427036 -0.001308274 0.001198863 0.000707351 -0.000741035 -0.002063323 0.000739109 -0.000141427 0.001299487 -0.001882181 -0.000002520 0.000470645 -0.002805447 -0.000847967 -0.001959048 -0.000457744 -0.000907351 -0.001293366 -0.001047613 0.001781522 -0.002086225 0.000495253 -0.000057155 0.001697205 0.001612908 -0.000827770 0.002768650 -0.000909236 0.001109465 -0.002758825 -0.001531767 -0.000448854 -0.000941631 0.001606284 0.001678384 0.000268927 -0.000177598 -0.002231921 0.000687906 -0.002168863 -0.000061550 0.015479495 0.005086560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1083.96452870664 -1083.96452993609 -0.000001229449 -1083.96452992155 0.000000014537 -1083.96452995513 -0.000000033581 -1083.96452995577 -0.000000000641 -1083.96452995583 -0.000000000058 -1083.96452995596 -0.000000000131 -1083.96452995596 -0.000000000003 -1083.96452996 8 1.080713265398e+03 -4.769686847945e+03 1.494850331003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415226787 LenY= 1415054950 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) PT28722.500S 2024-09-17T02:01:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.682252 -0.277294 -0.285448 0.093764 -0.496814 -0.187257 -0.382427 -0.464947 0.087887 -0.604097 -0.751820 -0.666744 0.408180 -0.264302 0.302274 0.188727 0.192576 0.185987 0.245302 0.263225 0.251106 0.190238 0.214060 0.195285 0.356792 0.168326 0.177553 0.177617 -0.00000 -89.05924 -19.20482 -19.13033 -19.12935 -19.11124 -14.38709 -14.35085 -10.33291 -10.25014 -10.23699 -10.20864 -10.20244 -10.17820 -10.17618 -8.12459 -6.08736 -6.08597 -6.08538 -1.14374 -1.12038 -1.05226 -1.01632 -0.94373 -0.91808 -0.81950 -0.77410 -0.74395 -0.71770 -0.68120 -0.64293 -0.60059 -0.59181 -0.53565 -0.52538 -0.50893 -0.49611 -0.48994 -0.48164 -0.47248 -0.46141 -0.44792 -0.44492 -0.43769 -0.43001 -0.42068 -0.41574 -0.40582 -0.40132 -0.38590 -0.38061 -0.37434 -0.35197 -0.33904 -0.32264 -0.31521 -0.31077 -0.30605 -0.28297 -0.27700 -0.04930 -0.00270 0.01281 0.01685 0.02037 0.02829 0.03169 0.03300 0.03997 0.04381 0.04900 0.05254 0.05674 0.06106 0.06290 0.06896 0.07217 0.07416 0.07926 0.08270 0.08827 0.09294 0.09457 0.10190 0.10545 0.10647 0.11281 0.11821 0.12120 0.12941 0.13197 0.13640 0.14869 0.14898 0.15636 0.16399 0.16643 0.16956 0.17236 0.17793 0.18334 0.18888 0.19140 0.20243 0.20609 0.21075 0.21218 0.21838 0.22145 0.22702 0.23156 0.23405 0.23718 0.24685 0.25288 0.25640 0.25912 0.26380 0.26840 0.27132 0.27803 0.28140 0.28780 0.29164 0.29316 0.29931 0.30541 0.30814 0.31470 0.31720 0.32148 0.32592 0.33808 0.34516 0.35273 0.35476 0.36708 0.37489 0.38271 0.38675 0.39926 0.40548 0.41598 0.42628 0.43130 0.44531 0.45201 0.46279 0.48214 0.48435 0.49834 0.50803 0.51491 0.52462 0.52559 0.54892 0.55672 0.56631 0.58137 0.58361 0.58721 0.60438 0.60843 0.61551 0.63157 0.64095 0.64973 0.65552 0.66478 0.66940 0.67878 0.69041 0.69258 0.70141 0.71957 0.72184 0.73312 0.74533 0.75396 0.75769 0.76977 0.77693 0.79155 0.79920 0.82622 0.83697 0.84948 0.86450 0.87660 0.88202 0.88559 0.92816 0.94688 0.95544 0.96828 0.98712 1.01012 1.01313 1.03709 1.04923 1.06704 1.08125 1.08764 1.09841 1.11170 1.11703 1.12235 1.13459 1.14560 1.16605 1.17723 1.17774 1.18094 1.19074 1.20252 1.21618 1.24849 1.26254 1.27176 1.28272 1.30711 1.32159 1.32877 1.35744 1.38318 1.40247 1.42205 1.44986 1.45375 1.46669 1.46902 1.48187 1.48847 1.51090 1.53077 1.54746 1.55249 1.55650 1.56904 1.56967 1.58167 1.58500 1.59274 1.60564 1.62077 1.63061 1.65218 1.66138 1.67707 1.68281 1.70307 1.71077 1.72469 1.73576 1.74147 1.75817 1.76574 1.78024 1.78744 1.81423 1.83291 1.84167 1.86566 1.87133 1.88765 1.89556 1.92280 1.94495 1.95715 1.98503 1.98530 2.01497 2.04153 2.05816 2.06469 2.06784 2.10018 2.10974 2.13088 2.13862 2.19161 2.21047 2.22379 2.24055 2.26208 2.28743 2.30203 2.34093 2.39479 2.42024 2.43684 2.45685 2.47281 2.48352 2.48931 2.49807 2.50529 2.51059 2.51580 2.52864 2.53169 2.56584 2.57319 2.58967 2.59815 2.59959 2.60254 2.62092 2.62859 2.66430 2.67605 2.68884 2.71129 2.72588 2.73894 2.76848 2.78961 2.79767 2.82584 2.83683 2.84064 2.84739 2.87282 2.88683 2.88830 2.90878 2.91700 2.92344 2.96106 2.97180 2.97489 2.99235 3.00773 3.01109 3.01802 3.03306 3.06086 3.10311 3.13592 3.19567 3.23136 3.26687 3.33440 3.34838 3.36992 3.43400 3.45787 3.47038 3.50340 3.58184 3.62021 3.63477 3.72912 3.73689 3.74638 3.79174 3.80603 3.82161 3.83362 3.84653 3.86781 3.90861 3.94407 3.95669 4.12330 4.14128 4.27939 4.39960 4.70801 4.83868 4.90315 4.97988 5.02058 5.02953 5.04161 5.07212 5.09125 5.12717 5.19347 5.27565 5.44737 5.67689 5.90758 8.14546 17.35238 17.39331 17.48310 23.79021 23.85608 23.88800 23.92412 23.93050 23.96508 23.98889 35.55301 35.60762 49.86202 49.88732 49.90976 50.02617 189.26373 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.658081 -0.288571 -0.294039 0.055511 -0.497141 -0.172957 -0.382708 -0.435551 0.110604 -0.624262 -0.733218 -0.661502 0.395578 -0.261858 0.301229 0.191581 0.194481 0.187787 0.247484 0.262929 0.252630 0.192744 0.214005 0.197804 0.359329 0.170813 0.179850 0.179366 -0.00000 -5.91014634e-01 -2.27585311e+00 1.27993685e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5022 -5.7846 3.2533 6.8046 -134.7498 -86.0277 -86.3862 18.0785 -0.6809 8.8450 -32.3619 16.3602 16.0017 18.0785 -0.6809 8.8450 -58.8405 -11.5539 -0.3964 -6.6241 -67.8859 32.7105 8.5766 -9.3021 5.3872 9.2411 -4504.6012 -835.6242 -485.8446 363.5392 -71.0801 44.8272 14.7990 -0.3922 16.8081 -807.9775 -709.9273 -226.6887 76.9681 -7.7705 -22.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1083.96453 2.337E-9 9.144E-6 -23.8119947,17.0045872,6.8074075,13.0157973,6.0065505,-1.2677428 C01 [X(C7H14N2O4S1)] 0.4657362 1.0302187 2.4266815 0.000010545 -0.000009936 0.000010877 -0.000002054 -0.000003322 -0.000009851 -0.000008118 -0.000004877 0.000005161 0.000026092 0.000016232 0.000006815 0.000020755 -0.000000107 -0.000006256 0.000018458 0.000002716 0.000003574 0.000004523 0.000005766 0.000005070 0.000004067 0.000002842 -0.000013533 -0.000017402 -0.000010154 -0.000001190 -0.000001355 -0.000002903 0.000019563 -0.000004067 0.000004020 -0.000001915 0.000004542 -0.000014298 0.000000986 -0.000050993 0.000000464 0.000000791 0.000005604 0.000010736 0.000001738 0.000000544 -0.000001987 -0.000001046 -0.000003107 -0.000002975 -0.000002036 0.000000937 -0.000003677 -0.000004521 0.000001767 0.000001035 -0.000005947 -0.000004029 -0.000003040 0.000001335 0.000000435 -0.000004503 -0.000001530 -0.000005870 -0.000002099 -0.000002646 0.000006934 0.000001718 0.000003046 0.000002607 0.000003085 -0.000000741 0.000006740 0.000006826 -0.000003265 -0.000005892 -0.000002917 -0.000001934 -0.000004982 0.000002137 -0.000002945 -0.000003858 0.000001873 0.000000979 -0.000002823 0.000007344 -0.000000582 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4777,.5692,-.3396;-2.618,.0271,-1.7076;-3.7108,.9242,.394;1.8636,-.9611,-.457;4.0473,-.7306,-.7499;.7533,-.5134,.3006;3.0466,.5439,.859;-1.5642,-.6817,.6834;-.3192,-1.1054,-.0648;-1.3651,-.1659,2.1049;-1.4217,2.02,-.4134;-.4026,-2.1364,-1.1472;3.0686,-.3665,-.1174;4.2673,1.2121,1.2943;-2.2765,-1.5118,.6735;-.7128,.7064,2.1411;-2.3271,.0862,2.5525;-.9046,-.9584,2.6987;-.4719,1.7457,-.8702;-1.9585,2.7347,-1.0398;-1.2894,2.4171,.592;-1.4281,-2.4654,-1.2998;-.0111,-1.7334,-2.0845;.2193,-2.9964,-.88;2.1639,.7373,1.3101;4.0048,1.9212,2.0783;4.7307,1.753,.4663;4.9877,.4928,1.6914; Gaussian 16 GINC-HAMILTON16 ALCAMI Optimization Butoxycarboxim CONF8 octanol EM64L-G16RevC.01 78 C1[X(C7H14N2O4S)] 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4777,.5692,-.3396;-2.618,.0271,-1.7076;-3.7108,.9242,.394;1.8636,-.9611,-.457;4.0473,-.7306,-.7499;.7533,-.5134,.3006;3.0466,.5439,.859;-1.5642,-.6817,.6834;-.3192,-1.1054,-.0648;-1.3651,-.1659,2.1049;-1.4217,2.02,-.4134;-.4026,-2.1364,-1.1472;3.0686,-.3665,-.1174;4.2673,1.2121,1.2943;-2.2765,-1.5118,.6735;-.7128,.7064,2.1411;-2.3271,.0862,2.5525;-.9046,-.9584,2.6987;-.4719,1.7457,-.8702;-1.9585,2.7347,-1.0398;-1.2894,2.4171,.592;-1.4281,-2.4654,-1.2998;-.0111,-1.7334,-2.0845;.2193,-2.9964,-.88;2.1639,.7373,1.3101;4.0048,1.9212,2.0783;4.7307,1.753,.4663;4.9877,.4928,1.6914; Optimization Butoxycarboxim CONF8 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 32 16 16 16 16 14 14 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 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 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 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 1 1 1 1 4 4 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 2 3 8 11 6 13 13 9 13 14 25 9 10 15 12 16 17 18 19 20 21 22 23 24 26 27 28 1.4782 1.4781 1.8563 1.7959 1.4168 1.386 1.2208 1.2784 1.3352 1.4581 1.01 1.5131 1.5252 1.0939 1.4972 1.0899 1.0906 1.0921 1.089 1.0915 1.089 1.0877 1.0928 1.0944 1.0892 1.0923 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 6 4 13 13 14 1 1 1 9 9 10 6 6 8 8 8 8 16 16 17 1 1 1 19 19 20 9 9 9 22 22 23 4 4 5 7 7 7 26 26 27 1 1 1 1 1 1 4 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 8 11 8 11 11 13 9 14 25 25 9 10 15 10 15 15 8 12 12 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 7 7 26 27 28 27 28 28 117.9221 108.0331 108.3035 107.3897 108.4775 106.1174 114.5052 110.994 121.1323 118.1339 120.7057 108.7308 110.4874 100.717 116.6236 108.5928 110.4898 114.7894 124.9134 120.2957 112.32 110.2192 108.4462 109.223 108.08 108.4526 109.0616 105.2696 109.1528 110.6731 111.9135 110.5347 111.2375 110.2479 109.4455 109.2074 109.4119 107.1998 116.2356 117.218 126.5462 108.1479 110.8395 111.0265 108.995 109.0221 108.7689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 8 8 8 13 6 6 4 4 14 14 25 25 13 13 13 25 25 25 1 1 10 10 15 15 1 1 1 9 9 9 15 15 15 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 6 6 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 13 13 9 9 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 10 15 9 10 15 9 10 15 19 20 21 19 20 21 19 20 21 9 5 7 8 12 4 5 4 5 26 27 28 26 27 28 6 12 6 12 6 12 16 17 18 16 17 18 16 17 18 22 23 24 22 23 24 49.764 178.9494 -64.2413 177.9349 -52.8798 63.9295 -66.2035 62.9818 179.7911 -56.1043 62.68 -178.652 174.8036 -66.4121 52.2558 59.6804 178.4646 -62.8674 -179.8593 179.9128 -0.2601 -179.509 0.0311 179.3457 -0.8474 1.2606 -178.9325 178.7899 59.3657 -61.642 -3.1741 -122.5982 116.3941 98.2704 -81.2928 -27.4183 153.0185 -152.9919 27.4449 -65.493 56.5455 175.1279 59.3101 -178.6515 -60.069 -176.0746 -54.0361 64.5463 -177.8362 -56.5333 61.1432 1.6802 122.9831 -119.3404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00106 0.00150 0.00208 0.00297 0.00414 0.00798 0.01137 0.01388 0.02022 0.02047 0.03528 0.03909 0.04162 0.04440 0.04525 0.04636 0.05291 0.05471 0.05566 0.06023 0.06058 0.06145 0.06966 0.07272 0.08817 0.11214 0.11350 0.11398 0.11598 0.12142 0.12300 0.12865 0.12992 0.14081 0.14837 0.15637 0.15758 0.16076 0.16268 0.16506 0.16767 0.18020 0.18755 0.19273 0.20373 0.20440 0.20817 0.23157 0.23459 0.27799 0.29323 0.30798 0.32256 0.32599 0.33238 0.33455 0.33589 0.33605 0.33825 0.34084 0.34387 0.34433 0.34690 0.34748 0.34942 0.35046 0.35562 0.36146 0.36975 0.43545 0.45937 0.50847 0.51681 0.52927 0.55462 0.72918 0.79831 Angle between quadratic step and forces= 79.99 degrees. 1 2 3 0.00115943 0.00000105 0.00000000 0.00000099 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.79336 2.79318 3.50787 3.39376 2.67730 2.61909 2.30694 2.41580 2.52309 2.75534 1.90867 2.85944 2.88217 2.06708 2.82931 2.05955 2.06085 2.06382 2.05796 2.06270 2.05793 2.05551 2.06502 2.06806 2.05829 2.06410 2.06494 2.05813 1.88553 1.89025 1.87430 1.89329 1.85210 1.99849 1.93721 2.11416 2.06183 2.10671 1.89771 1.92837 1.75784 2.03547 1.89530 1.92841 2.00345 2.18015 2.09956 1.96035 1.92369 1.89274 1.90630 1.88635 1.89285 1.90348 1.83730 1.90508 1.93161 1.95326 1.92919 1.94146 1.92419 1.91018 1.90603 1.90960 1.87099 2.02869 2.04584 2.20865 1.88754 1.93451 1.93778 1.90232 1.90279 1.89838 0.86855 3.12326 -1.12122 3.10555 -0.92293 1.11578 -1.15547 1.09924 3.13795 -0.97920 1.09397 -3.11807 3.05090 -1.15911 0.91204 1.04162 3.11480 -1.09724 -3.13914 3.14007 -0.00454 -3.13302 0.00054 3.13017 -0.01479 0.02200 -3.12296 3.12047 1.03613 -1.07586 -0.05540 -2.13974 2.03146 1.71514 -1.41883 -0.47854 2.67068 -2.67021 0.47900 -1.14307 0.98690 3.05656 1.03516 -3.11806 -1.04840 -3.07308 -0.94311 1.12655 -3.10383 -0.98669 1.06715 0.02932 2.14646 -2.08288 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00013 0.00005 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00006 -0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00009 -0.00004 -0.00004 -0.00000 -0.00000 0.00002 0.00007 -0.00002 0.00003 -0.00002 -0.00004 -0.00000 0.00005 -0.00001 -0.00014 0.00009 -0.00007 0.00016 -0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00008 0.00005 0.00002 0.00003 -0.00000 0.00029 0.00030 0.00027 0.00027 0.00028 0.00024 0.00030 0.00030 0.00027 -0.00088 -0.00092 -0.00085 -0.00087 -0.00090 -0.00084 -0.00085 -0.00089 -0.00082 0.00036 0.00008 0.00007 0.00024 0.00005 -0.00006 -0.00007 0.00030 0.00029 -0.00144 -0.00141 -0.00139 -0.00181 -0.00178 -0.00175 0.00038 0.00057 0.00042 0.00061 0.00039 0.00058 0.00035 0.00029 0.00035 0.00038 0.00032 0.00038 0.00041 0.00035 0.00041 -0.00219 -0.00239 -0.00245 -0.00240 -0.00259 -0.00265 0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00013 0.00005 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00006 -0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00009 -0.00004 -0.00004 -0.00000 -0.00000 0.00002 0.00007 -0.00002 0.00003 -0.00002 -0.00004 -0.00000 0.00005 -0.00001 -0.00014 0.00009 -0.00007 0.00016 -0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00008 0.00005 0.00002 0.00003 -0.00000 0.00029 0.00030 0.00027 0.00027 0.00028 0.00024 0.00030 0.00030 0.00027 -0.00088 -0.00092 -0.00085 -0.00087 -0.00090 -0.00084 -0.00085 -0.00089 -0.00082 0.00036 0.00008 0.00007 0.00024 0.00005 -0.00006 -0.00007 0.00030 0.00029 -0.00144 -0.00141 -0.00139 -0.00181 -0.00178 -0.00175 0.00038 0.00057 0.00042 0.00061 0.00039 0.00058 0.00035 0.00029 0.00035 0.00038 0.00032 0.00038 0.00041 0.00035 0.00041 -0.00219 -0.00239 -0.00245 -0.00240 -0.00259 -0.00265 2.79337 2.79320 3.50784 3.39377 2.67730 2.61896 2.30699 2.41583 2.52310 2.75534 1.90867 2.85941 2.88221 2.06709 2.82931 2.05956 2.06083 2.06380 2.05796 2.06269 2.05793 2.05550 2.06505 2.06801 2.05828 2.06408 2.06495 2.05811 1.88556 1.89024 1.87427 1.89332 1.85210 1.99848 1.93720 2.11415 2.06177 2.10676 1.89777 1.92830 1.75782 2.03547 1.89532 1.92842 2.00343 2.18007 2.09965 1.96032 1.92364 1.89274 1.90630 1.88637 1.89292 1.90346 1.83733 1.90506 1.93157 1.95326 1.92924 1.94145 1.92405 1.91028 1.90596 1.90976 1.87096 2.02871 2.04587 2.20860 1.88752 1.93443 1.93782 1.90234 1.90283 1.89837 0.86884 3.12355 -1.12095 3.10582 -0.92265 1.11603 -1.15517 1.09954 3.13822 -0.98008 1.09306 -3.11892 3.05003 -1.16001 0.91120 1.04077 3.11391 -1.09806 -3.13877 3.14015 -0.00447 -3.13278 0.00059 3.13011 -0.01486 0.02230 -3.12268 3.11903 1.03471 -1.07724 -0.05721 -2.14152 2.02971 1.71552 -1.41826 -0.47812 2.67128 -2.66982 0.47958 -1.14272 0.98720 3.05691 1.03554 -3.11773 -1.04802 -3.07267 -0.94276 1.12696 -3.10602 -0.98908 1.06470 0.02692 2.14387 -2.08554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.004357 0.001159 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.704415e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1110.1802633304 28 28 28 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 -0.0288257511 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.478180 0.000000 1.478088 2.532981 0.000000 4.604692 4.756607 5.945877 0.000000 6.665841 6.776172 8.014676 2.215197 0.000000 3.467238 3.961157 4.690872 1.416765 3.464210 0.000000 5.652960 6.240374 6.784123 2.322991 2.283449 2.586285 0.000000 1.856285 2.707336 2.696402 3.623399 5.791870 2.354995 4.774209 0.000000 2.745791 3.043986 3.979125 2.222447 4.435702 1.278385 3.860337 1.513149 0.000000 2.784564 4.017691 3.101268 4.197677 6.145131 2.804272 4.638946 1.525181 2.585381 0.000000 1.795900 2.660390 2.663193 4.436418 6.130913 3.414415 4.874779 2.919241 3.332398 3.335071 0.000000 3.504150 3.146860 4.763138 2.644584 4.683555 2.463089 4.806923 2.610930 1.497205 3.922431 4.341971 0.000000 5.629144 5.917869 6.920179 1.385960 1.220782 2.357329 1.335164 4.712144 3.467848 4.963586 5.093695 4.030249 0.000000 6.969816 7.604117 8.033922 3.683374 2.828652 4.038873 1.458063 6.161669 5.315393 5.854910 5.994441 6.243534 2.433437 0.000000 2.323247 2.855608 2.840685 4.326943 6.528918 3.211840 5.709317 1.093851 2.131101 2.165790 3.792767 2.686433 5.523420 7.115207 0.000000 3.047555 4.347825 3.476754 4.021066 5.751648 2.650460 3.975406 2.185535 2.881623 1.089869 2.958552 4.357890 4.533390 5.076836 3.085333 0.000000 2.936087 4.270489 2.697497 5.264631 7.225341 3.862588 5.652830 2.159906 3.507449 1.090555 3.654556 4.725666 6.037173 6.807079 2.467122 1.777578 0.000000 3.746951 4.829310 4.090351 4.197786 6.038657 2.949133 4.610155 2.138461 2.828635 1.092127 4.338517 4.053470 4.905840 5.781980 2.507916 1.766167 1.770880 0.000000 2.385097 2.874044 3.572582 3.598881 5.154540 2.824048 4.100557 3.081988 2.966549 3.647311 1.089025 3.892577 4.190877 5.237379 4.031169 3.194660 4.232082 4.498428 0.000000 2.334358 2.865670 2.899049 5.348532 6.939795 4.438531 5.784108 3.846627 4.287693 4.319116 1.091533 5.114708 5.978280 6.821033 4.590124 3.972870 4.478360 5.359670 1.793524 0.000000 2.386321 3.572857 2.851493 4.738591 6.339464 3.584048 4.730913 3.112261 3.712243 2.994404 1.089012 4.954391 5.219611 5.729087 4.051775 2.378762 3.217700 3.997517 1.804755 1.792015 0.000000 3.351532 2.791893 4.423746 3.716049 5.769901 3.336241 5.808596 2.670839 2.145836 4.108935 4.572127 1.087728 5.101411 7.258857 2.350165 4.734129 4.707370 4.304984 4.339568 5.233554 5.238031 0.000000 3.798756 3.168083 5.185878 2.599982 4.388316 2.785935 4.816635 3.343541 2.137332 4.673395 4.343924 1.092760 3.901641 6.196527 3.575969 4.929537 5.493281 4.927182 3.713534 4.984672 5.101350 1.777460 0.000000 4.503271 4.228035 5.695617 2.650533 4.450192 2.800774 4.853002 3.314062 2.128429 4.408078 5.298496 1.094369 3.951805 6.230976 3.293408 4.868937 5.269570 4.268858 4.792140 6.132968 5.809348 1.781026 1.760404 0.000000 4.928904 5.698827 5.948634 2.469213 3.153611 2.138378 1.010024 4.037920 3.383942 3.728440 4.179913 4.569817 2.018560 2.156404 5.018003 2.994486 4.704912 3.770787 3.566205 5.148323 3.906748 5.474559 4.728374 4.745288 0.000000 7.049603 7.860112 7.959983 4.395405 3.877173 4.433851 2.074034 6.303521 5.696441 5.761295 5.971982 6.803920 3.306193 1.089201 7.294734 4.871889 6.609413 5.725253 5.363334 6.778238 5.521192 7.756930 6.841928 6.874863 2.319652 0.000000 7.349283 7.855388 8.482405 4.054456 2.848588 4.580747 2.110013 6.752838 5.826957 6.597442 6.220654 6.639425 2.755963 1.092276 7.733220 5.790698 7.546044 6.640148 5.371530 6.926495 6.057922 7.671043 6.414524 6.687445 2.886572 1.775920 0.000000 7.737172 8.343651 8.805359 4.060677 2.888071 4.569094 2.112654 6.732279 5.813894 6.400291 6.916843 6.635223 2.773610 1.092721 7.604184 5.722264 7.376538 6.151413 6.159479 7.793264 6.656895 7.672092 6.648415 6.443927 2.859959 1.776582 1.776277 0.000000 C7H14N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.545,-.2364,-.4052;2.7587,1.0156,-1.1615;3.7364,-.9588,.0884;-1.8557,1.0594,-.0078;-3.9932,1.0486,-.5892;-.7831,.2482,.4379;-3.0475,-.9342,.034;1.4845,.1555,1.0671;.2783,.9417,.6016;1.2065,-1.1072,1.8761;1.5836,-1.3563,-1.4283;.3851,2.4152,.3584;-3.0468,.3792,-.2064;-4.2573,-1.7306,-.1333;2.1461,.8274,1.6213;.605,-1.8288,1.3235;2.1441,-1.5764,2.1763;.6565,-.8265,2.7768;.6576,-.8638,-1.7215;2.2075,-1.5552,-2.3015;1.3974,-2.2753,-.8745;1.3986,2.7706,.5311;.0911,2.6516,-.6672;-.3043,2.945,1.023;-2.1924,-1.3583,.3643;-4.0154,-2.7674,.0963;-4.6234,-1.67,-1.1606;-5.0467,-1.3911,.5418; 1.1441526 0.3069912 0.2831898 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= 400 RedAO= T EigKep= 9.05D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1083.96452995590 -1083.96452996 1 1.080713266492e+03 -4.769686845329e+03 1.494850327294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415226787 LenY= 1415054950 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8667 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= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.32D+02 6.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 2.47D+01 1.01D+00. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.95D-01 6.01D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 8.42D-04 3.57D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 2.86D-06 1.59D-04. 71 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 4.35D-09 5.32D-06. 25 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 5.66D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 7.16D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 519 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.638 1.958 176.127 8.868 -5.682 147.043 221.900 -1.932 193.656 12.009 -10.237 161.386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18412.700S 2024-09-17T02:40:19.000 -89.05924 -19.20482 -19.13033 -19.12935 -19.11124 -14.38709 -14.35085 -10.33291 -10.25014 -10.23699 -10.20864 -10.20244 -10.17820 -10.17618 -8.12459 -6.08736 -6.08597 -6.08538 -1.14374 -1.12038 -1.05226 -1.01632 -0.94373 -0.91808 -0.81950 -0.77410 -0.74395 -0.71770 -0.68120 -0.64293 -0.60059 -0.59181 -0.53565 -0.52538 -0.50893 -0.49611 -0.48994 -0.48164 -0.47248 -0.46141 -0.44792 -0.44492 -0.43769 -0.43001 -0.42068 -0.41574 -0.40582 -0.40132 -0.38590 -0.38061 -0.37434 -0.35197 -0.33904 -0.32264 -0.31521 -0.31077 -0.30605 -0.28297 -0.27700 -0.04930 -0.00270 0.01281 0.01685 0.02037 0.02829 0.03169 0.03300 0.03997 0.04381 0.04900 0.05254 0.05674 0.06106 0.06290 0.06896 0.07217 0.07416 0.07926 0.08270 0.08827 0.09294 0.09457 0.10190 0.10545 0.10647 0.11281 0.11821 0.12120 0.12941 0.13197 0.13640 0.14869 0.14898 0.15636 0.16399 0.16643 0.16956 0.17236 0.17793 0.18334 0.18888 0.19140 0.20243 0.20609 0.21075 0.21218 0.21838 0.22145 0.22702 0.23156 0.23405 0.23718 0.24685 0.25288 0.25640 0.25912 0.26380 0.26840 0.27132 0.27803 0.28140 0.28780 0.29164 0.29316 0.29931 0.30541 0.30814 0.31470 0.31720 0.32148 0.32592 0.33808 0.34516 0.35273 0.35476 0.36708 0.37489 0.38271 0.38675 0.39926 0.40548 0.41598 0.42628 0.43130 0.44531 0.45201 0.46279 0.48214 0.48435 0.49834 0.50803 0.51491 0.52462 0.52559 0.54892 0.55672 0.56631 0.58137 0.58361 0.58721 0.60438 0.60843 0.61551 0.63157 0.64095 0.64973 0.65552 0.66478 0.66940 0.67878 0.69041 0.69258 0.70141 0.71957 0.72184 0.73312 0.74533 0.75396 0.75769 0.76977 0.77693 0.79155 0.79920 0.82622 0.83697 0.84948 0.86450 0.87660 0.88202 0.88559 0.92816 0.94688 0.95544 0.96828 0.98712 1.01012 1.01313 1.03709 1.04923 1.06704 1.08125 1.08764 1.09841 1.11170 1.11703 1.12235 1.13459 1.14560 1.16605 1.17723 1.17774 1.18094 1.19074 1.20252 1.21618 1.24849 1.26254 1.27176 1.28272 1.30711 1.32159 1.32877 1.35744 1.38318 1.40247 1.42205 1.44986 1.45375 1.46669 1.46902 1.48187 1.48847 1.51090 1.53077 1.54746 1.55249 1.55650 1.56904 1.56967 1.58167 1.58500 1.59274 1.60564 1.62077 1.63061 1.65218 1.66138 1.67707 1.68281 1.70307 1.71077 1.72469 1.73576 1.74147 1.75817 1.76574 1.78024 1.78744 1.81423 1.83291 1.84167 1.86566 1.87133 1.88765 1.89556 1.92280 1.94495 1.95715 1.98503 1.98530 2.01497 2.04153 2.05816 2.06469 2.06784 2.10018 2.10974 2.13088 2.13862 2.19161 2.21047 2.22379 2.24055 2.26208 2.28743 2.30203 2.34093 2.39479 2.42024 2.43684 2.45685 2.47281 2.48352 2.48931 2.49807 2.50529 2.51059 2.51580 2.52864 2.53169 2.56584 2.57319 2.58967 2.59815 2.59959 2.60254 2.62092 2.62859 2.66430 2.67605 2.68884 2.71129 2.72588 2.73894 2.76848 2.78961 2.79767 2.82584 2.83683 2.84064 2.84739 2.87282 2.88683 2.88830 2.90878 2.91700 2.92344 2.96106 2.97180 2.97489 2.99235 3.00773 3.01109 3.01802 3.03306 3.06086 3.10311 3.13592 3.19567 3.23136 3.26687 3.33440 3.34838 3.36992 3.43400 3.45787 3.47038 3.50340 3.58184 3.62021 3.63477 3.72912 3.73689 3.74638 3.79174 3.80603 3.82161 3.83362 3.84653 3.86781 3.90861 3.94407 3.95669 4.12330 4.14128 4.27939 4.39960 4.70801 4.83868 4.90315 4.97988 5.02058 5.02953 5.04161 5.07212 5.09125 5.12717 5.19347 5.27565 5.44737 5.67689 5.90758 8.14546 17.35238 17.39331 17.48310 23.79021 23.85608 23.88800 23.92412 23.93050 23.96508 23.98889 35.55301 35.60762 49.86202 49.88732 49.90976 50.02617 189.26373 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.658081 -0.288571 -0.294039 0.055511 -0.497141 -0.172957 -0.382708 -0.435551 0.110604 -0.624262 -0.733218 -0.661503 0.395578 -0.261858 0.301229 0.191581 0.194481 0.187787 0.247484 0.262929 0.252630 0.192744 0.214005 0.197804 0.359329 0.170813 0.179850 0.179366 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 S O O O O N N C C C C C C C 0.658081 -0.288571 -0.294039 0.055511 -0.497141 -0.172957 -0.023380 -0.134322 0.110604 -0.050413 0.029825 -0.056950 0.395578 0.268171 0.00000 -5.91014634e-01 -2.27585302e+00 1.27993695e+00 2.13637537e+02 1.95834767e+00 1.76127463e+02 8.86809129e+00 -5.68194467e+00 1.47043249e+02 -9.3405 0.0011 0.0019 0.0027 7.0137 16.8592 25.2555 40.5320 53.6469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8392 39.5394 53.5901 81.5308 93.7761 102.7068 123.3476 148.4641 171.4936 203.2061 216.5820 235.3272 244.4711 260.6451 278.0475 309.8176 322.3853 329.5439 358.0491 417.1818 457.7559 483.7245 503.3408 514.4902 560.7490 606.3007 633.3975 724.3114 756.0036 761.1700 836.5186 909.2878 953.6858 983.4019 986.5753 1012.0040 1035.5479 1052.5320 1059.9355 1089.7442 1109.3700 1120.1897 1155.9269 1196.6863 1203.7937 1221.9733 1257.4512 1274.2118 1357.7525 1369.9210 1397.2294 1418.0676 1438.1558 1443.6965 1456.2454 1462.0879 1475.4994 1476.3058 1481.5788 1496.0400 1500.6013 1530.2307 1694.2382 1735.1452 3040.7971 3042.4471 3053.5694 3061.2180 3077.9052 3099.1567 3100.1085 3122.3507 3138.3937 3143.0252 3155.2813 3158.2088 3179.7574 3605.3564 4.4670 4.9109 5.7279 2.5753 2.2889 2.0923 1.5093 1.6505 3.5563 1.0956 2.3412 2.9135 6.2005 3.5834 1.6023 2.8250 4.5500 4.7605 4.1748 5.8259 6.1908 1.1076 4.4918 4.7930 4.2378 5.7153 3.6776 4.6465 4.4259 9.7416 2.8001 4.5932 4.5532 1.3561 1.4179 2.1091 1.6328 1.9134 4.4675 1.9858 3.1989 2.1995 1.2808 1.7301 14.7036 2.1483 1.5259 1.7288 1.1937 1.7143 1.1752 1.1880 1.0478 1.0493 1.2017 1.0454 1.0372 1.1149 1.0425 1.1139 1.0479 1.8010 8.9983 10.5019 1.0347 1.0395 1.0353 1.0296 1.0851 1.0986 1.1058 1.1020 1.1040 1.1030 1.1015 1.1053 1.1088 1.0781 0.0011 0.0045 0.0097 0.0101 0.0119 0.0130 0.0135 0.0214 0.0616 0.0267 0.0647 0.0951 0.2183 0.1434 0.0730 0.1598 0.2786 0.3046 0.3153 0.5974 0.7643 0.1527 0.6705 0.7475 0.7851 1.2378 0.8693 1.4362 1.4904 3.3254 1.1545 2.2375 2.4399 0.7727 0.8131 1.2727 1.0316 1.2489 2.9572 1.3894 2.3195 1.6261 1.0083 1.4598 12.5539 1.8900 1.4215 1.6537 1.2966 1.8955 1.3518 1.4076 1.2769 1.2885 1.5014 1.3167 1.3304 1.4316 1.3483 1.4689 1.3903 2.4847 15.2180 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0.255877e+01 0.408031 0.939525 7 0.222932e+01 0.348172 0.801695 8 0.195499e+01 0.291144 0.670384 9 0.177654e+01 0.249575 0.574669 10 0.160021e+01 0.204178 0.470136 11 0.154235e+01 0.188182 0.433305 12 0.147324e+01 0.168274 0.387465 13 0.144375e+01 0.159492 0.367243 14 0.139720e+01 0.145258 0.334468 15 0.135388e+01 0.131581 0.302976 16 0.128904e+01 0.110267 0.253900 17 0.126748e+01 0.102943 0.237034 18 0.125608e+01 0.099016 0.227992 19 0.121606e+01 0.084954 0.195613 20 0.115415e+01 0.062263 0.143365 21 0.112336e+01 0.050518 0.116323 22 0.110727e+01 0.044254 0.101898 23 0.109665e+01 0.040066 0.092256 24 0.109112e+01 0.037873 0.087206 25 0.107159e+01 0.030027 0.069140 26 0.105666e+01 0.023935 0.055112 0.100000e+01 0.000000 0.000000 0.130071e+09 8.114181 18.683593 0.275185e+07 6.439624 14.827783 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5022 -5.7846 3.2533 6.8046 -134.7498 -86.0277 -86.3862 18.0785 -0.6809 8.8450 -32.3619 16.3602 16.0017 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1083.96453 1.469E-9 9.151E-6 0.2213946 0.2381666 -1083.7263634 -1083.7254192 -1083.7887808 -23.8119943,17.0045873,6.8074069,13.0157968,6.0065496,-1.2677422 C01 [X(C7H14N2O4S1)] 0.4657362 1.0302186 2.4266816 2.6612133 -0.1369881 -0.06428 -0.3299799 2.0509573 0.2111781 0.1627291 0.2263945 2.5037857 -0.8948681 -0.0173855 -0.1542086 -0.0288588 -0.9379275 -0.2641291 -0.403276 -0.238466 -1.6505646 -1.7834981 0.2205163 0.2687581 0.3701296 -0.8843783 -0.0531725 0.4035913 -0.0812058 -0.9468192 -2.5803404 -0.3821269 -0.064228 -0.2458559 -0.4262947 -0.1900605 0.3618094 -0.159774 -0.3976988 -1.8511764 0.3313828 0.5912069 0.1802826 -0.8242273 -0.3263373 0.506837 -0.3666278 -1.0558614 0.4826099 -0.0086777 -0.1886558 -0.5575842 -0.43451 -0.0999658 -0.8555063 -0.1716578 -0.2792375 -0.884626 -0.0384542 0.0107909 -0.2364877 -1.035638 -0.5231059 -0.1758457 -0.5227147 -1.0571693 -0.0608853 -0.0404499 0.0595922 -0.0238696 -0.1797392 -0.0614555 -0.0139522 -0.1543538 0.0521885 0.4420787 -0.0968302 -0.0011772 0.1161368 0.4319271 0.3295572 -0.032604 0.5107527 0.2813018 -0.0520874 0.0781549 -0.0531176 0.075799 -0.0156853 0.1235443 -0.0285425 -0.0293013 -0.040988 -0.2700859 -0.0081849 -0.0225396 0.0013042 -0.3449038 0.0522247 -0.0541569 0.0686781 -0.209549 0.057989 0.1350149 0.1520748 -0.0414201 -0.0905405 -0.1846421 0.027516 -0.1876837 -0.1012206 3.3679172 -0.0035866 -0.5376973 0.6438183 1.5423882 1.0037136 0.0009901 1.0904478 1.7245575 0.6204852 0.2229634 0.1862624 0.1902679 0.395172 0.0662732 0.1375589 0.0391423 0.319409 -0.0113529 0.0126219 -0.0508186 -0.0114839 0.0154073 -0.0102105 0.0071377 0.0096356 0.0477417 0.0550488 -0.1127425 -0.0077974 -0.1097993 -0.018877 -0.0245375 0.0129112 0.0193375 0.0596025 -0.0426421 0.0311259 0.0858638 0.0406437 0.1071318 -0.0588176 0.0677114 -0.0380163 0.0474089 0.0863699 0.0691806 -0.0753495 0.0605326 0.0012919 0.0502942 -0.0732815 0.0740716 -0.0253013 0.0343642 -0.0086447 0.0440107 -0.02727 0.0672314 -0.025098 0.0414272 -0.0493564 0.1181564 0.0882325 -0.0246662 -0.0266506 0.0296082 0.058469 0.0463337 -0.045947 0.0239441 0.1103874 0.0969807 -0.0656293 -0.0065373 -0.0521244 0.0848126 -0.0353392 0.0054006 -0.0142085 0.0270339 -0.0746639 -0.0693971 -0.0202629 -0.048881 0.0990851 -0.0148773 -0.0098229 -0.024299 0.0982422 0.0884487 -0.0636442 0.0332719 -0.0519768 0.0391077 0.0545457 0.0152424 0.0025115 -0.005482 0.0611624 0.071131 -0.0583301 0.0415942 -0.0053501 -0.0066994 -0.0744868 0.0209618 0.0671003 0.4239665 -0.0148549 -0.0163134 0.0215574 0.3131479 -0.0455527 0.018775 -0.0545665 0.3089798 0.0299425 0.0379945 0.0566535 -0.0130361 0.0183038 -0.109271 0.0041573 -0.1189341 0.0008588 -0.0157607 -0.1027641 -0.0268664 -0.0869549 0.0190056 0.0344258 0.0709123 0.1053067 -0.0529154 -0.0748223 -0.0150589 -0.1136549 0.0939084 -0.0453672 0.0611814 -0.077285 0.0199816 0.0560524 214.721734|2.490736|159.7648057|-1.0240745|16.125513|162.3217094 0.000010534 -0.000009939 0.000010896 -0.000002049 -0.000003322 -0.000009862 -0.000008114 -0.000004877 0.000005156 0.000026097 0.000016249 0.000006830 0.000020776 -0.000000107 -0.000006262 0.000018500 0.000002710 0.000003567 0.000004535 0.000005785 0.000005088 0.000004062 0.000002843 -0.000013524 -0.000017421 -0.000010146 -0.000001182 -0.000001354 -0.000002905 0.000019557 -0.000004068 0.000004019 -0.000001915 0.000004544 -0.000014300 0.000000979 -0.000051051 0.000000422 0.000000762 0.000005623 0.000010747 0.000001743 0.000000544 -0.000001987 -0.000001047 -0.000003105 -0.000002972 -0.000002035 0.000000937 -0.000003677 -0.000004521 0.000001767 0.000001035 -0.000005947 -0.000004025 -0.000003041 0.000001333 0.000000434 -0.000004501 -0.000001532 -0.000005869 -0.000002098 -0.000002643 0.000006928 0.000001717 0.000003045 0.000002609 0.000003086 -0.000000746 0.000006742 0.000006823 -0.000003263 -0.000005907 -0.000002915 -0.000001927 -0.000004984 0.000002136 -0.000002945 -0.000003860 0.000001873 0.000000977 -0.000002824 0.000007341 -0.000000582 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4777,.5692,-.3396;-2.618,.0271,-1.7076;-3.7108,.9242,.394;1.8636,-.9611,-.457;4.0473,-.7306,-.7499;.7533,-.5134,.3006;3.0466,.5439,.859;-1.5642,-.6817,.6834;-.3192,-1.1054,-.0648;-1.3651,-.1659,2.1049;-1.4217,2.02,-.4134;-.4026,-2.1364,-1.1472;3.0686,-.3665,-.1174;4.2673,1.2121,1.2943;-2.2765,-1.5118,.6735;-.7128,.7064,2.1411;-2.3271,.0862,2.5525;-.9046,-.9584,2.6987;-.4719,1.7457,-.8702;-1.9585,2.7347,-1.0398;-1.2894,2.4171,.592;-1.4281,-2.4654,-1.2998;-.0111,-1.7334,-2.0845;.2193,-2.9964,-.88;2.1639,.7373,1.3101;4.0048,1.9212,2.0783;4.7307,1.753,.4663;4.9877,.4928,1.6914; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N2O4S)] 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4777,.5692,-.3396;-2.618,.0271,-1.7076;-3.7108,.9242,.394;1.8636,-.9611,-.457;4.0473,-.7306,-.7499;.7533,-.5134,.3006;3.0466,.5439,.859;-1.5642,-.6817,.6834;-.3192,-1.1054,-.0648;-1.3651,-.1659,2.1049;-1.4217,2.02,-.4134;-.4026,-2.1364,-1.1472;3.0686,-.3665,-.1174;4.2673,1.2121,1.2943;-2.2765,-1.5118,.6735;-.7128,.7064,2.1411;-2.3271,.0862,2.5525;-.9046,-.9584,2.6987;-.4719,1.7457,-.8702;-1.9585,2.7347,-1.0398;-1.2894,2.4171,.592;-1.4281,-2.4654,-1.2998;-.0111,-1.7334,-2.0845;.2193,-2.9964,-.88;2.1639,.7373,1.3101;4.0048,1.9212,2.0783;4.7307,1.753,.4663;4.9877,.4928,1.6914; 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 Butoxycarboxim CONF8 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 32 16 16 16 16 14 14 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 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 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 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 414 A 400 A 400 630 414 59 59 1110.1802633304 28 28 28 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 -0.0288257511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.478180 0.000000 1.478088 2.532981 0.000000 4.604692 4.756607 5.945877 0.000000 6.665841 6.776172 8.014676 2.215197 0.000000 3.467238 3.961157 4.690872 1.416765 3.464210 0.000000 5.652960 6.240374 6.784123 2.322991 2.283449 2.586285 0.000000 1.856285 2.707336 2.696402 3.623399 5.791870 2.354995 4.774209 0.000000 2.745791 3.043986 3.979125 2.222447 4.435702 1.278385 3.860337 1.513149 0.000000 2.784564 4.017691 3.101268 4.197677 6.145131 2.804272 4.638946 1.525181 2.585381 0.000000 1.795900 2.660390 2.663193 4.436418 6.130913 3.414415 4.874779 2.919241 3.332398 3.335071 0.000000 3.504150 3.146860 4.763138 2.644584 4.683555 2.463089 4.806923 2.610930 1.497205 3.922431 4.341971 0.000000 5.629144 5.917869 6.920179 1.385960 1.220782 2.357329 1.335164 4.712144 3.467848 4.963586 5.093695 4.030249 0.000000 6.969816 7.604117 8.033922 3.683374 2.828652 4.038873 1.458063 6.161669 5.315393 5.854910 5.994441 6.243534 2.433437 0.000000 2.323247 2.855608 2.840685 4.326943 6.528918 3.211840 5.709317 1.093851 2.131101 2.165790 3.792767 2.686433 5.523420 7.115207 0.000000 3.047555 4.347825 3.476754 4.021066 5.751648 2.650460 3.975406 2.185535 2.881623 1.089869 2.958552 4.357890 4.533390 5.076836 3.085333 0.000000 2.936087 4.270489 2.697497 5.264631 7.225341 3.862588 5.652830 2.159906 3.507449 1.090555 3.654556 4.725666 6.037173 6.807079 2.467122 1.777578 0.000000 3.746951 4.829310 4.090351 4.197786 6.038657 2.949133 4.610155 2.138461 2.828635 1.092127 4.338517 4.053470 4.905840 5.781980 2.507916 1.766167 1.770880 0.000000 2.385097 2.874044 3.572582 3.598881 5.154540 2.824048 4.100557 3.081988 2.966549 3.647311 1.089025 3.892577 4.190877 5.237379 4.031169 3.194660 4.232082 4.498428 0.000000 2.334358 2.865670 2.899049 5.348532 6.939795 4.438531 5.784108 3.846627 4.287693 4.319116 1.091533 5.114708 5.978280 6.821033 4.590124 3.972870 4.478360 5.359670 1.793524 0.000000 2.386321 3.572857 2.851493 4.738591 6.339464 3.584048 4.730913 3.112261 3.712243 2.994404 1.089012 4.954391 5.219611 5.729087 4.051775 2.378762 3.217700 3.997517 1.804755 1.792015 0.000000 3.351532 2.791893 4.423746 3.716049 5.769901 3.336241 5.808596 2.670839 2.145836 4.108935 4.572127 1.087728 5.101411 7.258857 2.350165 4.734129 4.707370 4.304984 4.339568 5.233554 5.238031 0.000000 3.798756 3.168083 5.185878 2.599982 4.388316 2.785935 4.816635 3.343541 2.137332 4.673395 4.343924 1.092760 3.901641 6.196527 3.575969 4.929537 5.493281 4.927182 3.713534 4.984672 5.101350 1.777460 0.000000 4.503271 4.228035 5.695617 2.650533 4.450192 2.800774 4.853002 3.314062 2.128429 4.408078 5.298496 1.094369 3.951805 6.230976 3.293408 4.868937 5.269570 4.268858 4.792140 6.132968 5.809348 1.781026 1.760404 0.000000 4.928904 5.698827 5.948634 2.469213 3.153611 2.138378 1.010024 4.037920 3.383942 3.728440 4.179913 4.569817 2.018560 2.156404 5.018003 2.994486 4.704912 3.770787 3.566205 5.148323 3.906748 5.474559 4.728374 4.745288 0.000000 7.049603 7.860112 7.959983 4.395405 3.877173 4.433851 2.074034 6.303521 5.696441 5.761295 5.971982 6.803920 3.306193 1.089201 7.294734 4.871889 6.609413 5.725253 5.363334 6.778238 5.521192 7.756930 6.841928 6.874863 2.319652 0.000000 7.349283 7.855388 8.482405 4.054456 2.848588 4.580747 2.110013 6.752838 5.826957 6.597442 6.220654 6.639425 2.755963 1.092276 7.733220 5.790698 7.546044 6.640148 5.371530 6.926495 6.057922 7.671043 6.414524 6.687445 2.886572 1.775920 0.000000 7.737172 8.343651 8.805359 4.060677 2.888071 4.569094 2.112654 6.732279 5.813894 6.400291 6.916843 6.635223 2.773610 1.092721 7.604184 5.722264 7.376538 6.151413 6.159479 7.793264 6.656895 7.672092 6.648415 6.443927 2.859959 1.776582 1.776277 0.000000 C7H14N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.545,-.2364,-.4052;2.7587,1.0156,-1.1615;3.7364,-.9588,.0884;-1.8557,1.0594,-.0078;-3.9932,1.0486,-.5892;-.7831,.2482,.4379;-3.0475,-.9342,.034;1.4845,.1555,1.0671;.2783,.9417,.6016;1.2065,-1.1072,1.8761;1.5836,-1.3563,-1.4283;.3851,2.4152,.3584;-3.0468,.3792,-.2064;-4.2573,-1.7306,-.1333;2.1461,.8274,1.6213;.605,-1.8288,1.3235;2.1441,-1.5764,2.1763;.6565,-.8265,2.7768;.6576,-.8638,-1.7215;2.2075,-1.5552,-2.3015;1.3974,-2.2753,-.8745;1.3986,2.7706,.5311;.0911,2.6516,-.6672;-.3043,2.945,1.023;-2.1924,-1.3583,.3643;-4.0154,-2.7674,.0963;-4.6234,-1.67,-1.1606;-5.0467,-1.3911,.5418; 1.1441526 0.3069912 0.2831898 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= 400 RedAO= T EigKep= 9.05D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1083.96452995585 -1083.96452996 1 1.080713265702e+03 -4.769686846848e+03 1.494850329603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415226787 LenY= 1415054950 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. PT217.800S 2024-09-17T02:40:47.000 -89.05924 -19.20482 -19.13033 -19.12935 -19.11124 -14.38709 -14.35085 -10.33291 -10.25014 -10.23699 -10.20864 -10.20244 -10.17820 -10.17618 -8.12459 -6.08736 -6.08597 -6.08538 -1.14374 -1.12038 -1.05226 -1.01632 -0.94373 -0.91808 -0.81950 -0.77410 -0.74395 -0.71770 -0.68120 -0.64293 -0.60059 -0.59181 -0.53565 -0.52538 -0.50893 -0.49611 -0.48994 -0.48164 -0.47248 -0.46141 -0.44792 -0.44492 -0.43769 -0.43001 -0.42068 -0.41574 -0.40582 -0.40132 -0.38590 -0.38061 -0.37434 -0.35197 -0.33904 -0.32264 -0.31521 -0.31077 -0.30605 -0.28297 -0.27699 -0.04930 -0.00270 0.01281 0.01685 0.02037 0.02829 0.03169 0.03300 0.03997 0.04381 0.04900 0.05254 0.05674 0.06106 0.06290 0.06896 0.07217 0.07416 0.07926 0.08270 0.08827 0.09294 0.09457 0.10190 0.10545 0.10647 0.11281 0.11821 0.12120 0.12941 0.13197 0.13640 0.14869 0.14898 0.15636 0.16399 0.16643 0.16956 0.17236 0.17793 0.18334 0.18888 0.19140 0.20243 0.20609 0.21075 0.21218 0.21838 0.22145 0.22702 0.23156 0.23405 0.23718 0.24685 0.25288 0.25640 0.25912 0.26380 0.26840 0.27132 0.27803 0.28140 0.28780 0.29164 0.29316 0.29931 0.30541 0.30814 0.31470 0.31720 0.32148 0.32592 0.33808 0.34516 0.35273 0.35476 0.36708 0.37489 0.38271 0.38675 0.39926 0.40548 0.41598 0.42628 0.43130 0.44531 0.45201 0.46279 0.48214 0.48435 0.49834 0.50803 0.51491 0.52462 0.52559 0.54892 0.55672 0.56631 0.58137 0.58361 0.58721 0.60438 0.60843 0.61551 0.63157 0.64095 0.64973 0.65552 0.66478 0.66940 0.67878 0.69041 0.69258 0.70141 0.71957 0.72184 0.73312 0.74533 0.75396 0.75769 0.76977 0.77693 0.79155 0.79920 0.82622 0.83697 0.84948 0.86450 0.87660 0.88202 0.88559 0.92816 0.94688 0.95544 0.96828 0.98712 1.01012 1.01313 1.03709 1.04923 1.06704 1.08125 1.08764 1.09841 1.11170 1.11703 1.12235 1.13459 1.14560 1.16605 1.17723 1.17774 1.18094 1.19074 1.20252 1.21618 1.24849 1.26254 1.27176 1.28272 1.30711 1.32159 1.32877 1.35744 1.38318 1.40247 1.42205 1.44986 1.45375 1.46669 1.46902 1.48187 1.48847 1.51090 1.53077 1.54746 1.55249 1.55650 1.56904 1.56967 1.58167 1.58500 1.59274 1.60564 1.62077 1.63061 1.65218 1.66138 1.67707 1.68281 1.70307 1.71077 1.72469 1.73576 1.74147 1.75817 1.76574 1.78024 1.78744 1.81423 1.83291 1.84167 1.86566 1.87133 1.88765 1.89556 1.92280 1.94495 1.95715 1.98503 1.98530 2.01497 2.04153 2.05816 2.06469 2.06784 2.10018 2.10974 2.13088 2.13862 2.19161 2.21047 2.22379 2.24055 2.26208 2.28743 2.30203 2.34093 2.39479 2.42024 2.43684 2.45685 2.47281 2.48352 2.48931 2.49807 2.50529 2.51059 2.51580 2.52864 2.53169 2.56584 2.57319 2.58967 2.59815 2.59959 2.60254 2.62092 2.62859 2.66430 2.67605 2.68884 2.71129 2.72588 2.73894 2.76848 2.78961 2.79767 2.82584 2.83683 2.84064 2.84739 2.87282 2.88683 2.88830 2.90878 2.91700 2.92344 2.96106 2.97180 2.97489 2.99235 3.00773 3.01109 3.01802 3.03306 3.06086 3.10311 3.13592 3.19567 3.23136 3.26687 3.33440 3.34838 3.36992 3.43400 3.45787 3.47038 3.50340 3.58184 3.62021 3.63477 3.72912 3.73689 3.74638 3.79174 3.80603 3.82161 3.83362 3.84653 3.86781 3.90861 3.94407 3.95669 4.12330 4.14128 4.27939 4.39960 4.70801 4.83868 4.90315 4.97988 5.02058 5.02953 5.04161 5.07212 5.09125 5.12717 5.19347 5.27565 5.44737 5.67689 5.90758 8.14546 17.35238 17.39331 17.48310 23.79021 23.85608 23.88800 23.92412 23.93050 23.96508 23.98889 35.55301 35.60762 49.86202 49.88732 49.90976 50.02617 189.26373 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.658081 -0.288571 -0.294039 0.055511 -0.497141 -0.172957 -0.382708 -0.435551 0.110604 -0.624262 -0.733218 -0.661502 0.395578 -0.261858 0.301229 0.191581 0.194481 0.187787 0.247484 0.262929 0.252630 0.192744 0.214005 0.197804 0.359329 0.170813 0.179850 0.179366 0.00000 -1.5022 -5.7846 3.2533 6.8046 -134.7498 -86.0277 -86.3862 18.0786 -0.6809 8.8450 -32.3619 16.3602 16.0017 18.0786 -0.6809 8.8450 -58.8405 -11.5539 -0.3964 -6.6241 -67.8859 32.7104 8.5766 -9.3021 5.3872 9.2411 -4504.6012 -835.6242 -485.8446 363.5392 -71.0801 44.8272 14.7990 -0.3922 16.8081 -807.9775 -709.9273 -226.6887 76.9681 -7.7705 -22.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Butoxycarboxim CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1083.96453 RMSD=1.868e-09 Dipole=0.4657361,1.0302188,2.4266816 Quadrupole=-23.8119947,17.0045871,6.8074076,13.0157986,6.0065517,-1.267743 PG=C01 [X(C7H14N2O4S1)] 0 -2.4777403343 0.5692410093 -0.3396203506 0 -2.6179680715 0.0270999563 -1.7076249 0 -3.710844174 0.9242472217 0.3939794367 0 1.8636420858 -0.9610561201 -0.4570123667 0 4.0472582836 -0.7305633447 -0.7499110081 0 0.7533285009 -0.513363457 0.3006149028 0 3.0466290401 0.543928077 0.8589861787 0 -1.5642462437 -0.681660201 0.6833994135 0 -0.3191602712 -1.10538873 -0.0648207825 0 -1.3651448639 -0.1659163688 2.1048575753 0 -1.421695109 2.0199609675 -0.4133646335 0 -0.4026129501 -2.1364348082 -1.1472271314 0 3.0686410271 -0.3664648845 -0.1174171052 0 4.2672753762 1.2120834988 1.2943459423 0 -2.2765348105 -1.5117550325 0.6735183561 0 -0.7128465668 0.7064414676 2.1410883264 0 -2.3270894015 0.0861889505 2.552536519 0 -0.9045909862 -0.9583982666 2.6986623875 0 -0.4719418347 1.745652478 -0.8702001825 0 -1.9584528343 2.7347118082 -1.0398366383 0 -1.2894389752 2.4170970253 0.5919901857 0 -1.4281127352 -2.4654078785 -1.2998038506 0 -0.0111490942 -1.7333650302 -2.0844649373 0 0.2192776378 -2.9963648786 -0.8799907598 0 2.1638531421 0.7372700829 1.3100677396 0 4.0047532274 1.921190052 2.0783154551 0 4.7306643489 1.7530428124 0.4662760385 0 4.9877166051 0.4927978661 1.6913750527 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N2O4S)] 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4777,.5692,-.3396;-2.618,.0271,-1.7076;-3.7108,.9242,.394;1.8636,-.9611,-.457;4.0473,-.7306,-.7499;.7533,-.5134,.3006;3.0466,.5439,.859;-1.5642,-.6817,.6834;-.3192,-1.1054,-.0648;-1.3651,-.1659,2.1049;-1.4217,2.02,-.4134;-.4026,-2.1364,-1.1472;3.0686,-.3665,-.1174;4.2673,1.2121,1.2943;-2.2765,-1.5118,.6735;-.7128,.7064,2.1411;-2.3271,.0862,2.5525;-.9046,-.9584,2.6987;-.4719,1.7457,-.8702;-1.9585,2.7347,-1.0398;-1.2894,2.4171,.592;-1.4281,-2.4654,-1.2998;-.0111,-1.7334,-2.0845;.2193,-2.9964,-.88;2.1639,.7373,1.3101;4.0048,1.9212,2.0783;4.7307,1.753,.4663;4.9877,.4928,1.6914; 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 Butoxycarboxim CONF8 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 32 16 16 16 16 14 14 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 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 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 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 414 A 400 A 400 630 414 59 59 1110.1802633304 28 28 28 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 -0.0288257511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.478180 0.000000 1.478088 2.532981 0.000000 4.604692 4.756607 5.945877 0.000000 6.665841 6.776172 8.014676 2.215197 0.000000 3.467238 3.961157 4.690872 1.416765 3.464210 0.000000 5.652960 6.240374 6.784123 2.322991 2.283449 2.586285 0.000000 1.856285 2.707336 2.696402 3.623399 5.791870 2.354995 4.774209 0.000000 2.745791 3.043986 3.979125 2.222447 4.435702 1.278385 3.860337 1.513149 0.000000 2.784564 4.017691 3.101268 4.197677 6.145131 2.804272 4.638946 1.525181 2.585381 0.000000 1.795900 2.660390 2.663193 4.436418 6.130913 3.414415 4.874779 2.919241 3.332398 3.335071 0.000000 3.504150 3.146860 4.763138 2.644584 4.683555 2.463089 4.806923 2.610930 1.497205 3.922431 4.341971 0.000000 5.629144 5.917869 6.920179 1.385960 1.220782 2.357329 1.335164 4.712144 3.467848 4.963586 5.093695 4.030249 0.000000 6.969816 7.604117 8.033922 3.683374 2.828652 4.038873 1.458063 6.161669 5.315393 5.854910 5.994441 6.243534 2.433437 0.000000 2.323247 2.855608 2.840685 4.326943 6.528918 3.211840 5.709317 1.093851 2.131101 2.165790 3.792767 2.686433 5.523420 7.115207 0.000000 3.047555 4.347825 3.476754 4.021066 5.751648 2.650460 3.975406 2.185535 2.881623 1.089869 2.958552 4.357890 4.533390 5.076836 3.085333 0.000000 2.936087 4.270489 2.697497 5.264631 7.225341 3.862588 5.652830 2.159906 3.507449 1.090555 3.654556 4.725666 6.037173 6.807079 2.467122 1.777578 0.000000 3.746951 4.829310 4.090351 4.197786 6.038657 2.949133 4.610155 2.138461 2.828635 1.092127 4.338517 4.053470 4.905840 5.781980 2.507916 1.766167 1.770880 0.000000 2.385097 2.874044 3.572582 3.598881 5.154540 2.824048 4.100557 3.081988 2.966549 3.647311 1.089025 3.892577 4.190877 5.237379 4.031169 3.194660 4.232082 4.498428 0.000000 2.334358 2.865670 2.899049 5.348532 6.939795 4.438531 5.784108 3.846627 4.287693 4.319116 1.091533 5.114708 5.978280 6.821033 4.590124 3.972870 4.478360 5.359670 1.793524 0.000000 2.386321 3.572857 2.851493 4.738591 6.339464 3.584048 4.730913 3.112261 3.712243 2.994404 1.089012 4.954391 5.219611 5.729087 4.051775 2.378762 3.217700 3.997517 1.804755 1.792015 0.000000 3.351532 2.791893 4.423746 3.716049 5.769901 3.336241 5.808596 2.670839 2.145836 4.108935 4.572127 1.087728 5.101411 7.258857 2.350165 4.734129 4.707370 4.304984 4.339568 5.233554 5.238031 0.000000 3.798756 3.168083 5.185878 2.599982 4.388316 2.785935 4.816635 3.343541 2.137332 4.673395 4.343924 1.092760 3.901641 6.196527 3.575969 4.929537 5.493281 4.927182 3.713534 4.984672 5.101350 1.777460 0.000000 4.503271 4.228035 5.695617 2.650533 4.450192 2.800774 4.853002 3.314062 2.128429 4.408078 5.298496 1.094369 3.951805 6.230976 3.293408 4.868937 5.269570 4.268858 4.792140 6.132968 5.809348 1.781026 1.760404 0.000000 4.928904 5.698827 5.948634 2.469213 3.153611 2.138378 1.010024 4.037920 3.383942 3.728440 4.179913 4.569817 2.018560 2.156404 5.018003 2.994486 4.704912 3.770787 3.566205 5.148323 3.906748 5.474559 4.728374 4.745288 0.000000 7.049603 7.860112 7.959983 4.395405 3.877173 4.433851 2.074034 6.303521 5.696441 5.761295 5.971982 6.803920 3.306193 1.089201 7.294734 4.871889 6.609413 5.725253 5.363334 6.778238 5.521192 7.756930 6.841928 6.874863 2.319652 0.000000 7.349283 7.855388 8.482405 4.054456 2.848588 4.580747 2.110013 6.752838 5.826957 6.597442 6.220654 6.639425 2.755963 1.092276 7.733220 5.790698 7.546044 6.640148 5.371530 6.926495 6.057922 7.671043 6.414524 6.687445 2.886572 1.775920 0.000000 7.737172 8.343651 8.805359 4.060677 2.888071 4.569094 2.112654 6.732279 5.813894 6.400291 6.916843 6.635223 2.773610 1.092721 7.604184 5.722264 7.376538 6.151413 6.159479 7.793264 6.656895 7.672092 6.648415 6.443927 2.859959 1.776582 1.776277 0.000000 C7H14N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.545,-.2364,-.4052;2.7587,1.0156,-1.1615;3.7364,-.9588,.0884;-1.8557,1.0594,-.0078;-3.9932,1.0486,-.5892;-.7831,.2482,.4379;-3.0475,-.9342,.034;1.4845,.1555,1.0671;.2783,.9417,.6016;1.2065,-1.1072,1.8761;1.5836,-1.3563,-1.4283;.3851,2.4152,.3584;-3.0468,.3792,-.2064;-4.2573,-1.7306,-.1333;2.1461,.8274,1.6213;.605,-1.8288,1.3235;2.1441,-1.5764,2.1763;.6565,-.8265,2.7768;.6576,-.8638,-1.7215;2.2075,-1.5552,-2.3015;1.3974,-2.2753,-.8745;1.3986,2.7706,.5311;.0911,2.6516,-.6672;-.3043,2.945,1.023;-2.1924,-1.3583,.3643;-4.0154,-2.7674,.0963;-4.6234,-1.67,-1.1606;-5.0467,-1.3911,.5418; 1.1441526 0.3069912 0.2831898 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= 400 RedAO= T EigKep= 9.05D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1083.96452995585 -1083.96452996 1 1.080713265702e+03 -4.769686846848e+03 1.494850329603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415226787 LenY= 1415054950 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 5.4515 227.43 0.0189 0.000 59 60 0.70457 -1083.76419089 2 Singlet-A 5.7303 216.37 0.2385 0.000 55 60 -0.13600 56 60 -0.38808 58 60 0.56043 3 Singlet-A 5.8343 212.51 0.1207 0.000 54 60 -0.16313 55 60 0.39524 56 60 0.36541 57 60 -0.17592 58 60 0.37830 4 Singlet-A 6.1372 202.02 0.0079 0.000 55 60 0.12393 56 60 0.10806 57 60 0.66987 57 66 -0.10290 5 Singlet-A 6.3745 194.50 0.0998 0.000 54 60 0.12556 55 60 0.55000 56 60 -0.38722 58 60 -0.14101 6 Singlet-A 6.5774 188.50 0.0270 0.000 54 60 0.66610 56 60 0.20601 7 Singlet-A 6.6216 187.24 0.0018 0.000 59 61 0.64654 59 62 0.26401 8 Singlet-A 6.8825 180.14 0.0225 0.000 58 61 0.68202 9 Singlet-A 7.0047 177.00 0.0090 0.000 53 60 0.69718 10 Singlet-A 7.2268 171.56 0.0053 0.000 58 62 0.13418 58 63 -0.12333 59 61 0.17045 59 62 -0.42463 59 63 0.45647 59 68 -0.10991 PT9447.600S 2024-09-17T03:00:37.000 -89.05924 -19.20482 -19.13033 -19.12935 -19.11124 -14.38709 -14.35085 -10.33291 -10.25014 -10.23699 -10.20864 -10.20244 -10.17820 -10.17618 -8.12459 -6.08736 -6.08597 -6.08538 -1.14374 -1.12038 -1.05226 -1.01632 -0.94373 -0.91808 -0.81950 -0.77410 -0.74395 -0.71770 -0.68120 -0.64293 -0.60059 -0.59181 -0.53565 -0.52538 -0.50893 -0.49611 -0.48994 -0.48164 -0.47248 -0.46141 -0.44792 -0.44492 -0.43769 -0.43001 -0.42068 -0.41574 -0.40582 -0.40132 -0.38590 -0.38061 -0.37434 -0.35197 -0.33904 -0.32264 -0.31521 -0.31077 -0.30605 -0.28297 -0.27699 -0.04930 -0.00270 0.01281 0.01685 0.02037 0.02829 0.03169 0.03300 0.03997 0.04381 0.04900 0.05254 0.05674 0.06106 0.06290 0.06896 0.07217 0.07416 0.07926 0.08270 0.08827 0.09294 0.09457 0.10190 0.10545 0.10647 0.11281 0.11821 0.12120 0.12941 0.13197 0.13640 0.14869 0.14898 0.15636 0.16399 0.16643 0.16956 0.17236 0.17793 0.18334 0.18888 0.19140 0.20243 0.20609 0.21075 0.21218 0.21838 0.22145 0.22702 0.23156 0.23405 0.23718 0.24685 0.25288 0.25640 0.25912 0.26380 0.26840 0.27132 0.27803 0.28140 0.28780 0.29164 0.29316 0.29931 0.30541 0.30814 0.31470 0.31720 0.32148 0.32592 0.33808 0.34516 0.35273 0.35476 0.36708 0.37489 0.38271 0.38675 0.39926 0.40548 0.41598 0.42628 0.43130 0.44531 0.45201 0.46279 0.48214 0.48435 0.49834 0.50803 0.51491 0.52462 0.52559 0.54892 0.55672 0.56631 0.58137 0.58361 0.58721 0.60438 0.60843 0.61551 0.63157 0.64095 0.64973 0.65552 0.66478 0.66940 0.67878 0.69041 0.69258 0.70141 0.71957 0.72184 0.73312 0.74533 0.75396 0.75769 0.76977 0.77693 0.79155 0.79920 0.82622 0.83697 0.84948 0.86450 0.87660 0.88202 0.88559 0.92816 0.94688 0.95544 0.96828 0.98712 1.01012 1.01313 1.03709 1.04923 1.06704 1.08125 1.08764 1.09841 1.11170 1.11703 1.12235 1.13459 1.14560 1.16605 1.17723 1.17774 1.18094 1.19074 1.20252 1.21618 1.24849 1.26254 1.27176 1.28272 1.30711 1.32159 1.32877 1.35744 1.38318 1.40247 1.42205 1.44986 1.45375 1.46669 1.46902 1.48187 1.48847 1.51090 1.53077 1.54746 1.55249 1.55650 1.56904 1.56967 1.58167 1.58500 1.59274 1.60564 1.62077 1.63061 1.65218 1.66138 1.67707 1.68281 1.70307 1.71077 1.72469 1.73576 1.74147 1.75817 1.76574 1.78024 1.78744 1.81423 1.83291 1.84167 1.86566 1.87133 1.88765 1.89556 1.92280 1.94495 1.95715 1.98503 1.98530 2.01497 2.04153 2.05816 2.06469 2.06784 2.10018 2.10974 2.13088 2.13862 2.19161 2.21047 2.22379 2.24055 2.26208 2.28743 2.30203 2.34093 2.39479 2.42024 2.43684 2.45685 2.47281 2.48352 2.48931 2.49807 2.50529 2.51059 2.51580 2.52864 2.53169 2.56584 2.57319 2.58967 2.59815 2.59959 2.60254 2.62092 2.62859 2.66430 2.67605 2.68884 2.71129 2.72588 2.73894 2.76848 2.78961 2.79767 2.82584 2.83683 2.84064 2.84739 2.87282 2.88683 2.88830 2.90878 2.91700 2.92344 2.96106 2.97180 2.97489 2.99235 3.00773 3.01109 3.01802 3.03306 3.06086 3.10311 3.13592 3.19567 3.23136 3.26687 3.33440 3.34838 3.36992 3.43400 3.45787 3.47038 3.50340 3.58184 3.62021 3.63477 3.72912 3.73689 3.74638 3.79174 3.80603 3.82161 3.83362 3.84653 3.86781 3.90861 3.94407 3.95669 4.12330 4.14128 4.27939 4.39960 4.70801 4.83868 4.90315 4.97988 5.02058 5.02953 5.04161 5.07212 5.09125 5.12717 5.19347 5.27565 5.44737 5.67689 5.90758 8.14546 17.35238 17.39331 17.48310 23.79021 23.85608 23.88800 23.92412 23.93050 23.96508 23.98889 35.55301 35.60762 49.86202 49.88732 49.90976 50.02617 189.26373 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.658081 -0.288571 -0.294039 0.055511 -0.497141 -0.172957 -0.382708 -0.435551 0.110604 -0.624262 -0.733218 -0.661502 0.395578 -0.261858 0.301229 0.191581 0.194481 0.187787 0.247484 0.262929 0.252630 0.192744 0.214005 0.197804 0.359329 0.170813 0.179850 0.179366 -0.00000 -1.5022 -5.7846 3.2533 6.8046 -134.7498 -86.0277 -86.3862 18.0786 -0.6809 8.8450 -32.3619 16.3602 16.0017 18.0786 -0.6809 8.8450 -58.8405 -11.5539 -0.3964 -6.6241 -67.8859 32.7104 8.5766 -9.3021 5.3872 9.2411 -4504.6012 -835.6242 -485.8446 363.5392 -71.0801 44.8272 14.7990 -0.3922 16.8081 -807.9775 -709.9273 -226.6887 76.9681 -7.7705 -22.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Butoxycarboxim CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1083.96453 RMSD=1.815e-09 PG=C01 [X(C7H14N2O4S1)] 0 -2.4777403343 0.5692410093 -0.3396203506 0 -2.6179680715 0.0270999563 -1.7076249 0 -3.710844174 0.9242472217 0.3939794367 0 1.8636420858 -0.9610561201 -0.4570123667 0 4.0472582836 -0.7305633447 -0.7499110081 0 0.7533285009 -0.513363457 0.3006149028 0 3.0466290401 0.543928077 0.8589861787 0 -1.5642462437 -0.681660201 0.6833994135 0 -0.3191602712 -1.10538873 -0.0648207825 0 -1.3651448639 -0.1659163688 2.1048575753 0 -1.421695109 2.0199609675 -0.4133646335 0 -0.4026129501 -2.1364348082 -1.1472271314 0 3.0686410271 -0.3664648845 -0.1174171052 0 4.2672753762 1.2120834988 1.2943459423 0 -2.2765348105 -1.5117550325 0.6735183561 0 -0.7128465668 0.7064414676 2.1410883264 0 -2.3270894015 0.0861889505 2.552536519 0 -0.9045909862 -0.9583982666 2.6986623875 0 -0.4719418347 1.745652478 -0.8702001825 0 -1.9584528343 2.7347118082 -1.0398366383 0 -1.2894389752 2.4170970253 0.5919901857 0 -1.4281127352 -2.4654078785 -1.2998038506 0 -0.0111490942 -1.7333650302 -2.0844649373 0 0.2192776378 -2.9963648786 -0.8799907598 0 2.1638531421 0.7372700829 1.3100677396 0 4.0047532274 1.921190052 2.0783154551 0 4.7306643489 1.7530428124 0.4662760385 0 4.9877166051 0.4927978661 1.6913750527 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N2O4S)] 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4777,.5692,-.3396;-2.618,.0271,-1.7076;-3.7108,.9242,.394;1.8636,-.9611,-.457;4.0473,-.7306,-.7499;.7533,-.5134,.3006;3.0466,.5439,.859;-1.5642,-.6817,.6834;-.3192,-1.1054,-.0648;-1.3651,-.1659,2.1049;-1.4217,2.02,-.4134;-.4026,-2.1364,-1.1472;3.0686,-.3665,-.1174;4.2673,1.2121,1.2943;-2.2765,-1.5118,.6735;-.7128,.7064,2.1411;-2.3271,.0862,2.5525;-.9046,-.9584,2.6987;-.4719,1.7457,-.8702;-1.9585,2.7347,-1.0398;-1.2894,2.4171,.592;-1.4281,-2.4654,-1.2998;-.0111,-1.7334,-2.0845;.2193,-2.9964,-.88;2.1639,.7373,1.3101;4.0048,1.9212,2.0783;4.7307,1.753,.4663;4.9877,.4928,1.6914; 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 Butoxycarboxim CONF8 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 32 16 16 16 16 14 14 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 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 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 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 764 A 680 A 680 980 764 59 59 1110.1802633304 28 28 28 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 -0.0288257511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.478180 0.000000 1.478088 2.532981 0.000000 4.604692 4.756607 5.945877 0.000000 6.665841 6.776172 8.014676 2.215197 0.000000 3.467238 3.961157 4.690872 1.416765 3.464210 0.000000 5.652960 6.240374 6.784123 2.322991 2.283449 2.586285 0.000000 1.856285 2.707336 2.696402 3.623399 5.791870 2.354995 4.774209 0.000000 2.745791 3.043986 3.979125 2.222447 4.435702 1.278385 3.860337 1.513149 0.000000 2.784564 4.017691 3.101268 4.197677 6.145131 2.804272 4.638946 1.525181 2.585381 0.000000 1.795900 2.660390 2.663193 4.436418 6.130913 3.414415 4.874779 2.919241 3.332398 3.335071 0.000000 3.504150 3.146860 4.763138 2.644584 4.683555 2.463089 4.806923 2.610930 1.497205 3.922431 4.341971 0.000000 5.629144 5.917869 6.920179 1.385960 1.220782 2.357329 1.335164 4.712144 3.467848 4.963586 5.093695 4.030249 0.000000 6.969816 7.604117 8.033922 3.683374 2.828652 4.038873 1.458063 6.161669 5.315393 5.854910 5.994441 6.243534 2.433437 0.000000 2.323247 2.855608 2.840685 4.326943 6.528918 3.211840 5.709317 1.093851 2.131101 2.165790 3.792767 2.686433 5.523420 7.115207 0.000000 3.047555 4.347825 3.476754 4.021066 5.751648 2.650460 3.975406 2.185535 2.881623 1.089869 2.958552 4.357890 4.533390 5.076836 3.085333 0.000000 2.936087 4.270489 2.697497 5.264631 7.225341 3.862588 5.652830 2.159906 3.507449 1.090555 3.654556 4.725666 6.037173 6.807079 2.467122 1.777578 0.000000 3.746951 4.829310 4.090351 4.197786 6.038657 2.949133 4.610155 2.138461 2.828635 1.092127 4.338517 4.053470 4.905840 5.781980 2.507916 1.766167 1.770880 0.000000 2.385097 2.874044 3.572582 3.598881 5.154540 2.824048 4.100557 3.081988 2.966549 3.647311 1.089025 3.892577 4.190877 5.237379 4.031169 3.194660 4.232082 4.498428 0.000000 2.334358 2.865670 2.899049 5.348532 6.939795 4.438531 5.784108 3.846627 4.287693 4.319116 1.091533 5.114708 5.978280 6.821033 4.590124 3.972870 4.478360 5.359670 1.793524 0.000000 2.386321 3.572857 2.851493 4.738591 6.339464 3.584048 4.730913 3.112261 3.712243 2.994404 1.089012 4.954391 5.219611 5.729087 4.051775 2.378762 3.217700 3.997517 1.804755 1.792015 0.000000 3.351532 2.791893 4.423746 3.716049 5.769901 3.336241 5.808596 2.670839 2.145836 4.108935 4.572127 1.087728 5.101411 7.258857 2.350165 4.734129 4.707370 4.304984 4.339568 5.233554 5.238031 0.000000 3.798756 3.168083 5.185878 2.599982 4.388316 2.785935 4.816635 3.343541 2.137332 4.673395 4.343924 1.092760 3.901641 6.196527 3.575969 4.929537 5.493281 4.927182 3.713534 4.984672 5.101350 1.777460 0.000000 4.503271 4.228035 5.695617 2.650533 4.450192 2.800774 4.853002 3.314062 2.128429 4.408078 5.298496 1.094369 3.951805 6.230976 3.293408 4.868937 5.269570 4.268858 4.792140 6.132968 5.809348 1.781026 1.760404 0.000000 4.928904 5.698827 5.948634 2.469213 3.153611 2.138378 1.010024 4.037920 3.383942 3.728440 4.179913 4.569817 2.018560 2.156404 5.018003 2.994486 4.704912 3.770787 3.566205 5.148323 3.906748 5.474559 4.728374 4.745288 0.000000 7.049603 7.860112 7.959983 4.395405 3.877173 4.433851 2.074034 6.303521 5.696441 5.761295 5.971982 6.803920 3.306193 1.089201 7.294734 4.871889 6.609413 5.725253 5.363334 6.778238 5.521192 7.756930 6.841928 6.874863 2.319652 0.000000 7.349283 7.855388 8.482405 4.054456 2.848588 4.580747 2.110013 6.752838 5.826957 6.597442 6.220654 6.639425 2.755963 1.092276 7.733220 5.790698 7.546044 6.640148 5.371530 6.926495 6.057922 7.671043 6.414524 6.687445 2.886572 1.775920 0.000000 7.737172 8.343651 8.805359 4.060677 2.888071 4.569094 2.112654 6.732279 5.813894 6.400291 6.916843 6.635223 2.773610 1.092721 7.604184 5.722264 7.376538 6.151413 6.159479 7.793264 6.656895 7.672092 6.648415 6.443927 2.859959 1.776582 1.776277 0.000000 C7H14N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;6;7;2;3;4;5;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.545,-.2364,-.4052;2.7587,1.0156,-1.1615;3.7364,-.9588,.0884;-1.8557,1.0594,-.0078;-3.9932,1.0486,-.5892;-.7831,.2482,.4379;-3.0475,-.9342,.034;1.4845,.1555,1.0671;.2783,.9417,.6016;1.2065,-1.1072,1.8761;1.5836,-1.3563,-1.4283;.3851,2.4152,.3584;-3.0468,.3792,-.2064;-4.2573,-1.7306,-.1333;2.1461,.8274,1.6213;.605,-1.8288,1.3235;2.1441,-1.5764,2.1763;.6565,-.8265,2.7768;.6576,-.8638,-1.7215;2.2075,-1.5552,-2.3015;1.3974,-2.2753,-.8745;1.3986,2.7706,.5311;.0911,2.6516,-.6672;-.3043,2.945,1.023;-2.1924,-1.3583,.3643;-4.0154,-2.7674,.0963;-4.6234,-1.67,-1.1606;-5.0467,-1.3911,.5418; 1.1441526 0.3069912 0.2831898 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= 680 RedAO= T EigKep= 5.56D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 753 753 753 753 753 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1083.96845480054 -1084.05291229370 -0.084457493160 -1084.05027477519 0.002637518504 -1084.05510420803 -0.004829432837 -1084.05520334724 -0.000099139213 -1084.05521382707 -0.000010479825 -1084.05521449961 -0.000000672540 -1084.05521477330 -0.000000273689 -1084.05521478677 -0.000000013476 -1084.05521478735 -0.000000000581 -1084.05521478762 -0.000000000265 -1084.05521479 11 1.080373409386e+03 -4.770085328221e+03 1.495497982461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414396951 LenY= 1413812491 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. PT7572.700S 2024-09-17T03:16:29.000 -89.04230 -19.20348 -19.12948 -19.12854 -19.10940 -14.38439 -14.34877 -10.32867 -10.24667 -10.23250 -10.20404 -10.20041 -10.17555 -10.17425 -8.10184 -6.06425 -6.06400 -6.06382 -1.13874 -1.10687 -1.04762 -1.00668 -0.94058 -0.91372 -0.81418 -0.76891 -0.74194 -0.71555 -0.67758 -0.63794 -0.59746 -0.58780 -0.53345 -0.51990 -0.50436 -0.49283 -0.48629 -0.47831 -0.46902 -0.45930 -0.44646 -0.44276 -0.43533 -0.42783 -0.41932 -0.41377 -0.40389 -0.40011 -0.38393 -0.37891 -0.37280 -0.35171 -0.33922 -0.32272 -0.31445 -0.30913 -0.30452 -0.28151 -0.27617 -0.04657 -0.00312 0.01220 0.01633 0.01910 0.02768 0.03190 0.03363 0.03902 0.04295 0.04798 0.05215 0.05596 0.05967 0.06376 0.06838 0.07159 0.07375 0.07903 0.08104 0.08616 0.09147 0.09248 0.10005 0.10385 0.10430 0.11084 0.11606 0.11900 0.12725 0.12874 0.13330 0.14587 0.14644 0.15401 0.15969 0.16202 0.16484 0.16861 0.17417 0.17901 0.18528 0.18769 0.19482 0.20259 0.20528 0.20688 0.21071 0.21499 0.22077 0.22481 0.22628 0.23165 0.23853 0.24335 0.24705 0.25287 0.25596 0.25845 0.26071 0.26711 0.27052 0.27802 0.27985 0.28171 0.28545 0.29398 0.29810 0.30084 0.30367 0.30889 0.31166 0.31689 0.32660 0.32807 0.33241 0.33636 0.33971 0.34171 0.34780 0.35467 0.35712 0.36758 0.36775 0.37497 0.37569 0.39415 0.39498 0.39889 0.40901 0.41728 0.42615 0.43128 0.43933 0.44473 0.45574 0.45806 0.46904 0.47201 0.48875 0.49213 0.49395 0.50064 0.50625 0.51121 0.51448 0.52446 0.53255 0.53260 0.54605 0.55189 0.55610 0.56615 0.57275 0.57757 0.58864 0.59065 0.59538 0.60321 0.61573 0.61818 0.62383 0.62698 0.63350 0.64228 0.64669 0.65527 0.65637 0.66295 0.66897 0.67493 0.67903 0.68412 0.69375 0.69922 0.70097 0.70482 0.71487 0.72289 0.72890 0.73583 0.74352 0.75419 0.76491 0.77896 0.78506 0.78841 0.78969 0.80395 0.80766 0.81496 0.83086 0.84443 0.84997 0.85235 0.85644 0.86858 0.87629 0.87751 0.89509 0.90541 0.90748 0.90933 0.91553 0.91582 0.92739 0.94478 0.95126 0.95759 0.96108 0.97076 0.98074 0.98173 0.98607 0.99332 1.00125 1.00676 1.01373 1.02037 1.02640 1.03830 1.04659 1.05069 1.05172 1.05929 1.06386 1.06932 1.07599 1.08008 1.08811 1.09587 1.10337 1.11008 1.11183 1.12465 1.12890 1.13638 1.13811 1.14991 1.16097 1.16600 1.17194 1.17893 1.18013 1.19368 1.20469 1.20878 1.22200 1.22802 1.22993 1.23439 1.24260 1.24643 1.25611 1.25769 1.26895 1.27480 1.28333 1.29100 1.30526 1.31281 1.31817 1.32325 1.33381 1.33798 1.34560 1.36214 1.37073 1.38040 1.38614 1.39289 1.39726 1.40927 1.41111 1.41407 1.42898 1.43821 1.44413 1.44996 1.46573 1.47271 1.48182 1.48292 1.48718 1.51295 1.52163 1.52534 1.54537 1.54785 1.55599 1.56223 1.57056 1.58326 1.59027 1.60767 1.62389 1.63573 1.66093 1.67667 1.69629 1.71274 1.71396 1.72703 1.73656 1.75166 1.77040 1.78332 1.80265 1.80604 1.81712 1.82032 1.85279 1.87511 1.87882 1.88962 1.91743 1.93005 1.94927 1.95377 1.96508 1.97075 1.98567 2.01104 2.02247 2.02993 2.04850 2.06052 2.06906 2.07646 2.09584 2.11111 2.11904 2.13329 2.14595 2.15746 2.16165 2.17313 2.18441 2.20752 2.22323 2.22764 2.24814 2.25488 2.26143 2.26742 2.31050 2.31628 2.33814 2.36634 2.39132 2.40395 2.41173 2.42720 2.42909 2.45336 2.48154 2.49675 2.52162 2.53124 2.57282 2.57960 2.60586 2.66893 2.72355 2.73117 2.73874 2.75510 2.78413 2.80263 2.80736 2.82339 2.83669 2.84565 2.85152 2.85383 2.87256 2.88904 2.91634 2.91758 2.92559 2.93273 2.93778 2.94757 2.97377 2.97947 2.99737 3.01655 3.02810 3.05025 3.07587 3.07927 3.08821 3.12269 3.13897 3.14849 3.15892 3.16563 3.17582 3.19466 3.20828 3.21904 3.22212 3.24204 3.24683 3.25440 3.27184 3.28865 3.29660 3.30867 3.32860 3.34005 3.35595 3.36976 3.37086 3.37868 3.38567 3.39331 3.42383 3.43520 3.44505 3.45342 3.48563 3.49742 3.50233 3.52154 3.53035 3.53630 3.55248 3.56196 3.57038 3.58322 3.59172 3.60559 3.61589 3.63145 3.63844 3.65287 3.67515 3.68130 3.69965 3.71875 3.72055 3.73684 3.73920 3.74610 3.75882 3.77203 3.77663 3.78172 3.80089 3.82268 3.83290 3.84032 3.88534 3.89077 3.91814 3.93705 3.95156 3.96392 3.97995 4.00500 4.01525 4.03811 4.08624 4.10230 4.13336 4.14991 4.15895 4.17383 4.21421 4.23108 4.24654 4.26069 4.26696 4.28756 4.29290 4.30485 4.33043 4.33690 4.34274 4.36562 4.36909 4.38334 4.38850 4.39782 4.40193 4.42048 4.42412 4.42982 4.45134 4.45877 4.46497 4.49546 4.49861 4.51647 4.52859 4.54697 4.57018 4.58278 4.60984 4.62958 4.63448 4.65018 4.65652 4.69573 4.71129 4.71636 4.74208 4.76374 4.76977 4.79175 4.83786 4.87100 4.89945 4.95005 4.95887 5.01398 5.02124 5.05021 5.05685 5.06555 5.07698 5.08529 5.10317 5.11166 5.11743 5.12548 5.15995 5.18713 5.19300 5.19982 5.23300 5.23680 5.29641 5.30043 5.32070 5.33659 5.35702 5.37980 5.38874 5.40141 5.43740 5.54974 5.55771 5.56578 5.57899 5.59606 5.63314 5.64162 5.66104 5.67884 5.70286 5.72161 5.72660 5.75158 5.77291 5.78668 5.79928 5.81399 5.81701 5.82357 5.83980 5.87519 5.88823 5.89431 5.90871 5.92099 5.93179 6.14998 6.20337 6.25457 6.31040 6.32155 6.64136 6.73550 6.82114 6.97774 7.10857 7.14206 7.19295 7.20036 7.23575 7.24584 7.25533 7.29612 7.30236 7.33678 7.37069 7.38794 7.39208 7.46885 7.53090 7.63720 7.67316 7.67739 7.70329 7.81622 7.82945 7.85370 7.86410 7.89797 7.91391 7.93736 7.96744 8.04710 8.07401 8.09680 8.13442 8.16626 8.25724 8.33806 8.40080 8.61464 9.10816 10.31673 10.36156 10.49430 10.58098 10.62022 10.77406 11.06476 11.16534 11.24629 11.32823 14.34341 14.35031 14.36718 14.36992 14.37826 14.40049 14.43301 14.44457 14.46330 14.47178 14.47941 14.48298 14.50259 14.64176 14.68288 14.75233 14.75845 14.98629 15.12996 15.20125 17.83645 17.94385 18.08513 24.16829 24.28168 24.36276 24.42934 24.47179 25.06313 25.16596 36.16485 36.26309 50.04788 50.18229 50.23298 50.46446 190.06501 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.791863 -0.571482 -0.598835 -0.360105 -0.840465 -0.630364 -0.722700 -0.340749 0.551341 -0.397930 -0.450796 -0.265147 1.306939 -0.081623 0.155552 0.189153 0.167419 0.169887 0.235626 0.194397 0.210905 0.153627 0.187901 0.186291 0.287809 0.151914 0.160433 0.159138 -0.00000 -1.2020 -5.5988 3.1457 6.5335 -133.0283 -85.2939 -85.9872 17.7491 -0.8034 8.4847 -31.5918 16.1426 15.4493 17.7491 -0.8034 8.4847 -48.8557 -10.8294 -1.1480 -5.0918 -66.8948 32.2716 9.3157 -8.7265 4.7940 8.4230 -4463.1992 -834.5152 -485.5155 350.2461 -71.6416 43.1089 14.1541 -1.6621 16.2605 -800.5257 -705.5220 -225.9066 72.9593 -8.8601 -20.9506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Butoxycarboxim CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1084.0552148 RMSD=9.904e-09 Dipole=0.3522189,1.0035706,2.3401353 Quadrupole=-23.2662832,16.5309026,6.7353806,12.6894767,5.9928416,-1.0915472 PG=C01 [X(C7H14N2O4S1)] 0 -2.4777403343 0.5692410093 -0.3396203506 0 -2.6179680715 0.0270999563 -1.7076249 0 -3.710844174 0.9242472217 0.3939794367 0 1.8636420858 -0.9610561201 -0.4570123667 0 4.0472582836 -0.7305633447 -0.7499110081 0 0.7533285009 -0.513363457 0.3006149028 0 3.0466290401 0.543928077 0.8589861787 0 -1.5642462437 -0.681660201 0.6833994135 0 -0.3191602712 -1.10538873 -0.0648207825 0 -1.3651448639 -0.1659163688 2.1048575753 0 -1.421695109 2.0199609675 -0.4133646335 0 -0.4026129501 -2.1364348082 -1.1472271314 0 3.0686410271 -0.3664648845 -0.1174171052 0 4.2672753762 1.2120834988 1.2943459423 0 -2.2765348105 -1.5117550325 0.6735183561 0 -0.7128465668 0.7064414676 2.1410883264 0 -2.3270894015 0.0861889505 2.552536519 0 -0.9045909862 -0.9583982666 2.6986623875 0 -0.4719418347 1.745652478 -0.8702001825 0 -1.9584528343 2.7347118082 -1.0398366383 0 -1.2894389752 2.4170970253 0.5919901857 0 -1.4281127352 -2.4654078785 -1.2998038506 0 -0.0111490942 -1.7333650302 -2.0844649373 0 0.2192776378 -2.9963648786 -0.8799907598 0 2.1638531421 0.7372700829 1.3100677396 0 4.0047532274 1.921190052 2.0783154551 0 4.7306643489 1.7530428124 0.4662760385 0 4.9877166051 0.4927978661 1.6913750527