Gaussian 16 GINC-BELVIS28 APULGAR Optimization octhilinone CONF17 octanol EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 58 58 430 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C11H19NOS)] C1[X(C11H19NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 194.18879999999996 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0019,-.0014,1.0456;-2.1032,.5336,-2.5722;-2.4138,-.3869,-.4951;1.883,-1.0119,.4555;.5725,-.7944,-.2899;2.9333,.0428,.1319;-.4766,-1.8466,.039;4.2467,-.1668,.874;-1.779,-1.6722,-.7284;5.2995,.8851,.5485;6.6074,.6645,1.2927;-2.4976,.6284,-1.4166;-3.1214,1.7796,-.7792;-3.4245,1.5701,.5107;2.2786,-2.0053,.2169;1.6906,-1.0135,1.5343;.7588,-.7946,-1.3691;.1889,.2022,-.0479;2.5356,1.0354,.3712;3.1223,.0457,-.9474;-.6739,-1.8549,1.1164;-.0945,-2.843,-.2008;4.6431,-1.1606,.6369;4.0583,-.1672,1.9537;-2.483,-2.469,-.4789;-1.5986,-1.7321,-1.8014;5.4892,.8871,-.5295;4.9063,1.8785,.7875;7.3465,1.4272,1.0421;6.4604,.6947,2.3745;7.0441,-.3064,1.0493;-3.3047,2.7012,-1.3103;-3.8879,2.2583,1.2027; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013618/Gau-17552.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013618/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/oc #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 octhilinone CONF17 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 3 14 12 9 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 11 27 28 29 30 31 13 14 32 33 1.6936 1.7131 1.2247 1.4524 1.3737 1.5232 1.5233 1.0956 1.0958 1.5219 1.0952 1.0949 1.5231 1.0957 1.0957 1.5217 1.0954 1.0938 1.5234 1.0959 1.0959 1.0921 1.0898 1.5209 1.0947 1.0947 1.0913 1.0922 1.0921 1.4562 1.3415 1.0794 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 9 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 8 8 8 11 11 27 10 10 10 29 29 30 2 2 3 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 9 12 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 32 13 33 33 90.5954 119.9502 114.8884 124.9646 112.9751 109.4911 109.3253 109.4243 109.3405 106.0489 112.8631 109.6258 108.8612 109.2729 109.8756 106.1188 113.3132 109.3008 109.2698 109.3435 109.3673 105.9846 113.6908 109.9994 109.9773 110.0396 107.0304 105.7648 113.3725 109.347 109.3806 109.2692 109.236 105.9688 113.2372 109.1032 106.2075 110.6657 110.4003 106.947 112.9249 109.356 109.3795 109.455 109.4898 106.0002 111.6344 111.4048 111.3352 107.4144 107.4156 107.4097 123.7807 127.7482 108.4707 113.2201 122.1624 124.616 112.8115 119.353 127.8348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 3 3 1 1 1 12 12 12 1 1 9 9 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 3 3 12 12 32 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 3 14 14 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 12 13 33 7 25 26 7 25 26 2 13 2 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 1 33 1 33 176.0875 0.9347 -0.2672 179.4518 -65.318 58.404 173.3595 109.315 -126.963 -12.0075 178.9142 -1.2808 4.0398 -176.1551 -179.7954 58.1543 -57.5227 57.9804 -64.0699 -179.7469 -57.7985 -179.8487 64.4743 179.9563 57.7427 -57.822 -57.7821 -179.9957 64.4395 57.9678 -64.2457 -179.8105 -178.2019 57.8862 -58.2141 -55.9534 -179.8652 64.0345 60.0963 -63.8155 -179.9158 179.8455 57.653 -57.9802 -57.9646 179.8429 64.2097 57.6781 -64.5143 179.8524 -58.9174 178.2212 60.0144 64.9727 -57.8887 -176.0955 179.441 56.5797 -61.6272 -179.8818 -57.7502 57.925 -57.6461 64.4855 -179.8392 57.8635 179.9951 -64.3297 179.8308 -60.084 59.7918 57.7548 177.84 -62.2842 -58.0379 62.0472 -178.077 -179.1417 0.4296 1.0632 -179.3655 -0.4142 179.8959 -179.9732 0.3369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 444 A 430 A 670 444 983.6607460715 33 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= 430 RedAO= T EigKep= 3.63D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Berny optimization. local minimum Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00420 0.00456 0.00460 0.00462 0.00471 0.00489 0.00517 0.01196 0.01693 0.02098 0.02482 0.02513 0.03514 0.03521 0.03538 0.03563 0.03568 0.03639 0.04476 0.04849 0.04877 0.04881 0.04892 0.04895 0.04933 0.05085 0.05430 0.05534 0.05594 0.08457 0.08470 0.08492 0.08529 0.08540 0.08592 0.09763 0.12276 0.12289 0.12305 0.12325 0.12346 0.12426 0.13019 0.13880 0.15928 0.16000 0.16036 0.16054 0.21517 0.21891 0.21912 0.21915 0.21917 0.22313 0.22541 0.22952 0.23607 0.24833 0.26131 0.27141 0.30029 0.30058 0.30070 0.30204 0.30238 0.30797 0.33073 0.34068 0.34139 0.34148 0.34155 0.34158 0.34174 0.34202 0.34219 0.34261 0.34276 0.34300 0.34392 0.34481 0.34568 0.34637 0.34705 0.34779 0.35338 0.35953 0.36082 0.38856 0.39701 0.42665 0.56235 0.90814 -2.83058686e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.24958 3.27854 2.34249 2.77311 2.61645 2.89340 2.89423 2.07471 2.07495 2.89165 2.07252 2.07221 2.89402 2.07483 2.07467 2.89238 2.07261 2.07126 2.89493 2.07533 2.07545 2.06571 2.06200 2.89194 2.07345 2.07350 2.06870 2.07039 2.07032 2.75588 2.54614 2.04198 2.04421 1.57581 2.11005 1.99564 2.17238 1.97657 1.90782 1.90681 1.90713 1.90669 1.85487 1.97148 1.91281 1.90483 1.90647 1.91006 1.85453 1.98052 1.90560 1.90589 1.90696 1.90683 1.85376 1.98458 1.91619 1.92008 1.91182 1.86998 1.85638 1.98175 1.90715 1.90740 1.90480 1.90476 1.85362 1.97650 1.89450 1.83843 1.93668 1.93246 1.88038 1.97340 1.90531 1.90531 1.91083 1.91080 1.85439 1.94667 1.93928 1.93907 1.87918 1.87914 1.87746 2.15121 2.22906 1.90291 1.98140 2.12019 2.18158 1.96856 2.07307 2.24153 3.06205 0.02430 -0.01036 3.12567 -1.21448 0.94447 2.95446 1.81231 -2.31192 -0.30193 3.11406 -0.03055 0.08056 -3.06405 -3.13219 1.02096 -1.00331 1.02025 -1.10978 -3.13405 -1.00274 -3.13278 1.12614 -3.13742 1.01415 -1.00577 -1.00630 -3.13791 1.12536 1.01625 -1.11537 -3.13528 -3.13644 0.99811 -1.03911 -1.00285 3.13169 1.09448 1.02080 -1.12784 3.11813 -3.13957 1.01282 -1.00864 -1.00871 -3.13951 1.12222 1.01248 -1.11832 -3.13977 -1.01313 3.13441 1.04720 1.13789 -0.99775 -3.08496 -3.13852 1.00902 -1.07818 -3.14073 -1.00921 1.01098 -1.00862 1.12289 -3.14011 1.01006 3.14158 -1.12142 -3.14145 -1.04456 1.04505 1.01332 3.11020 -1.08337 -1.01304 1.08385 -3.10973 -3.12227 0.01319 0.02251 -3.12522 -0.00512 -3.14049 -3.14033 0.00748 -0.00000 -0.00001 -0.00001 0.00001 0.00004 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 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-0.00016 -0.00015 -0.00014 -0.00016 -0.00013 -0.00012 -0.00014 -0.00007 -0.00000 -0.00006 -0.00005 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00005 -0.00006 -0.00004 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00011 0.00003 0.00010 0.00003 -0.00016 -0.00000 -0.00008 0.00008 3.24953 3.27847 2.34246 2.77312 2.61661 2.89339 2.89423 2.07471 2.07495 2.89167 2.07251 2.07220 2.89401 2.07482 2.07466 2.89242 2.07261 2.07125 2.89493 2.07532 2.07544 2.06570 2.06199 2.89194 2.07345 2.07350 2.06869 2.07038 2.07031 2.75578 2.54616 2.04198 2.04421 1.57583 2.11010 1.99562 2.17233 1.97656 1.90781 1.90682 1.90712 1.90670 1.85488 1.97146 1.91281 1.90484 1.90647 1.91006 1.85455 1.98050 1.90562 1.90588 1.90697 1.90683 1.85377 1.98459 1.91620 1.92005 1.91183 1.86996 1.85641 1.98173 1.90715 1.90740 1.90480 1.90477 1.85364 1.97652 1.89445 1.83843 1.93666 1.93248 1.88042 1.97339 1.90530 1.90531 1.91083 1.91081 1.85440 1.94665 1.93927 1.93906 1.87920 1.87915 1.87746 2.15115 2.22915 1.90288 1.98143 2.12020 2.18154 1.96857 2.07314 2.24146 3.06175 0.02422 -0.01023 3.12566 -1.21413 0.94477 2.95479 1.81242 -2.31187 -0.30185 3.11406 -0.03055 0.08078 -3.06382 -3.13235 1.02083 -1.00346 1.02012 -1.10989 -3.13418 -1.00288 -3.13290 1.12600 -3.13752 1.01406 -1.00588 -1.00642 -3.13803 1.12522 1.01614 -1.11547 -3.13541 -3.13625 0.99828 -1.03897 -1.00269 3.13185 1.09460 1.02098 -1.12767 3.11827 -3.13973 1.01267 -1.00880 -1.00886 -3.13965 1.12206 1.01235 -1.11843 -3.13991 -1.01320 3.13441 1.04715 1.13785 -0.99773 -3.08499 -3.13854 1.00906 -1.07819 -3.14078 -1.00927 1.01093 -1.00869 1.12282 -3.14016 1.01002 3.14153 -1.12146 -3.14148 -1.04459 1.04502 1.01330 3.11019 -1.08339 -1.01308 1.08381 -3.10977 -3.12216 0.01322 0.02261 -3.12519 -0.00528 -3.14050 -3.14041 0.00756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.000765 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.390473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 3 14 12 9 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 11 27 28 29 30 31 13 14 32 33 1.7196 1.7349 1.2396 1.4675 1.3846 1.5311 1.5316 1.0979 1.098 1.5302 1.0967 1.0966 1.5314 1.098 1.0979 1.5306 1.0968 1.0961 1.5319 1.0982 1.0983 1.0931 1.0912 1.5303 1.0972 1.0973 1.0947 1.0956 1.0956 1.4583 1.3474 1.0806 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 9 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 8 8 8 11 11 27 10 10 10 29 29 30 2 2 3 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 9 12 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 32 13 33 33 90.2874 120.8971 114.3418 124.468 113.2491 109.3099 109.2523 109.2705 109.2454 106.2761 112.9574 109.596 109.1388 109.2329 109.4381 106.2569 113.4756 109.1831 109.1995 109.2609 109.2534 106.2124 113.7083 109.7894 110.0124 109.5394 107.1421 106.363 113.5458 109.2715 109.286 109.1372 109.1346 106.2047 113.2452 108.5467 105.3345 110.9637 110.7217 107.7376 113.0677 109.1661 109.1663 109.4825 109.4808 106.2485 111.5357 111.1125 111.1005 107.6693 107.6669 107.5704 123.2552 127.7156 109.0289 113.5258 121.4781 124.9951 112.7903 118.7784 128.4304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 14 3 3 1 1 1 12 12 12 1 1 9 9 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 3 3 12 12 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 3 3 14 14 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 9 12 13 33 7 25 26 7 25 26 2 13 2 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 1 33 1 175.4426 1.3921 -0.5938 179.0879 -69.5846 54.1141 169.2781 103.838 -132.4633 -17.2994 178.4225 -1.7502 4.6157 -175.5571 -179.4614 58.4966 -57.4854 58.4559 -63.586 -179.568 -57.453 -179.4949 64.523 -179.7611 58.1064 -57.6263 -57.6565 -179.789 64.4783 58.2266 -63.9059 -179.6386 -179.7048 57.1872 -59.5368 -57.4592 179.4328 62.7088 58.4875 -64.6205 178.6555 -179.884 58.03 -57.7907 -57.7948 -179.8808 64.2985 58.0111 -64.0748 -179.8956 -58.0481 179.5884 60.0004 65.1965 -57.167 -176.755 -179.8237 57.8128 -61.7752 -179.9503 -57.8234 57.9247 -57.7899 64.3371 -179.9149 57.8724 179.9993 -64.2526 -179.9916 -59.849 59.8769 58.0587 178.2014 -62.0728 -58.0428 62.0998 -178.1744 -178.8931 0.7557 1.2895 -179.0617 -0.2932 -179.9371 -179.9276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0293790616 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 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5.465530 5.168789 3.070938 2.478684 6.787545 7.015430 1.764180 0.000000 8.799857 7.723376 8.040645 4.216934 5.234418 2.786611 6.627948 2.157405 7.761111 1.097223 2.160072 7.975680 8.601454 9.032103 4.408633 4.745116 5.127268 5.402417 3.104793 2.563399 6.973546 6.773328 2.508300 3.061655 8.708749 7.732110 0.000000 8.237841 7.732383 7.791395 4.216281 5.236278 2.787408 6.625147 2.157429 7.761901 1.097251 2.160071 7.745182 8.104322 8.358450 4.743310 4.405782 5.423533 5.113934 2.562565 3.108614 6.746553 6.994705 3.061648 2.507744 8.708457 7.933514 1.755444 0.000000 10.568224 10.015703 10.084465 6.046582 7.296155 4.740333 8.589562 3.508143 9.857451 2.184097 1.094706 10.114804 10.570483 10.817156 6.210532 6.212972 7.406487 7.392571 4.896703 4.897810 8.704238 8.731039 3.783025 3.783399 10.744807 9.980337 2.504760 2.504649 0.000000 9.694648 9.749603 9.417786 5.274788 6.668277 4.250338 7.787926 2.821484 9.163017 2.179488 1.095602 9.659215 10.085320 10.128330 5.448964 5.161465 7.020295 6.786127 4.438660 4.775356 7.708207 7.933881 3.137389 2.596781 9.953941 9.459143 3.078366 2.524574 1.768274 0.000000 10.179844 9.742283 9.626426 5.275361 6.666797 4.249763 7.790377 2.821502 9.162354 2.179310 1.095564 9.846204 10.491658 10.694833 5.158268 5.456095 6.792341 7.007568 4.774452 4.437193 7.909124 7.738114 2.596173 3.138603 9.954242 9.289650 2.524214 3.078233 1.768216 1.767849 0.000000 3.624716 2.781555 3.330974 6.538419 5.257929 6.822151 5.513320 8.259248 4.688455 8.864681 10.333582 2.222640 1.080569 2.157074 7.396796 6.761158 5.310285 4.385202 6.173858 6.856451 5.787363 6.496406 8.953788 8.442980 5.340752 4.775394 8.890067 8.376803 10.856273 10.510017 10.926212 0.000000 2.446870 4.545234 3.499074 6.733597 5.669919 7.302657 5.535072 8.551800 4.907976 9.363918 10.675931 3.397324 2.190302 1.081747 7.628243 6.529720 6.192613 4.783273 6.632898 7.711270 5.298391 6.584745 9.274011 8.398371 5.242387 5.519539 9.684951 8.851474 11.318654 10.585315 11.296283 2.639728 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0913,.0406,-1.4707;-2.4454,-.606,2.2214;-2.6349,.3961,.1487;1.7703,1.0145,-.161;.361,.8068,.4002;2.7634,-.063,.2847;-.6286,1.8795,-.0598;4.1763,.1429,-.269;-2.0419,1.6924,.4972;5.1702,-.9355,.1736;6.5784,-.7185,-.3848;-2.7557,-.6708,1.023;-3.2926,-1.8186,.3012;-3.5075,-1.5786,-1.0071;2.1425,2.0002,.1477;1.7242,1.0326,-1.2579;.3993,.7968,1.4962;-.0048,-.1814,.0967;2.3917,-1.0477,-.028;2.804,-.0849,1.3816;-.6665,1.9043,-1.1556;-.2839,2.8696,.2597;4.549,1.1269,.0455;4.1359,.1668,-1.3663;-2.7084,2.4849,.1471;-2.0341,1.7222,1.5879;5.2109,-.9598,1.2698;4.799,-1.9187,-.1417;7.2672,-1.5022,-.0535;6.5734,-.7215,-1.4804;6.9881,.2438,-.0586;-3.4823,-2.7592,.7981;-3.897,-2.2518,-1.759; 1.1249130 0.1947857 0.1915068 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= 439 439 439 439 439 MxSgAt= 33 MxSgA2= 33. 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= 430 RedAO= T EigKep= 3.65D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 439 439 439 439 439 MxSgAt= 33 MxSgA2= 33. 1 -5.46540170e-02 3.00877263e-01 -2.09923514e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002581206 -0.005156424 0.014697240 0.007406567 -0.002251924 -0.020280803 0.001547330 -0.005643912 -0.001456729 0.000036374 -0.001040370 0.000956824 -0.000109751 0.001611386 -0.000968360 -0.000168423 0.001000089 -0.000890863 0.001260020 -0.002960851 0.001554291 0.000156045 -0.000990494 0.000847147 0.000546181 -0.007704227 -0.003397037 0.000319980 0.001616031 -0.001141843 0.003290841 0.000300626 0.001239736 -0.006694625 0.008847302 0.010706728 0.000299915 0.003665300 -0.004764937 -0.004284460 0.008074323 0.003457534 0.000617377 -0.001367386 -0.000648534 -0.000365711 0.000170227 0.001546099 0.000176709 -0.000142183 -0.001267194 -0.001299546 0.000996847 0.000101104 -0.000609981 0.001351088 0.000556553 0.000379899 -0.000200861 -0.001491846 -0.000459011 0.000490806 0.001014394 0.000827883 -0.001323134 -0.000655461 0.000712388 -0.001407560 -0.000590549 -0.000347928 0.000208733 0.001610973 -0.001309986 -0.000577807 0.000717904 -0.000000787 0.001190673 -0.001096653 0.000136906 -0.000288615 -0.001817473 -0.000913090 0.001488572 0.000569206 0.001624841 0.001756686 -0.000603466 -0.000713099 0.000027796 0.002288027 0.000672042 -0.002220168 -0.000669567 0.000301141 0.000291357 -0.001194042 -0.000454835 0.000188075 0.001071598 0.020280803 0.003613829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -959.010655696440 -959.010656964710 -0.000001268270 -959.010656940035 0.000000024675 -959.010656990055 -0.000000050020 -959.010656991361 -0.000000001306 -959.010656991414 -0.000000000054 -959.010656991414 0.000000000000 -959.010656991 7 9.558253111404e+02 -4.205944166723e+03 1.313177913544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 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) PT22235.500S 2022-07-19T17:30:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.184339 -0.498593 0.095006 -0.368982 0.029684 -0.046771 -0.123071 -0.346366 -0.746584 -0.254730 -0.656061 -0.024309 0.033009 -0.346093 0.152353 0.149758 0.159131 0.170836 0.145846 0.147313 0.171195 0.170523 0.143924 0.143708 0.201476 0.200974 0.141296 0.140932 0.143520 0.139339 0.139510 0.177927 0.229960 -0.00000 -88.91357 -19.09593 -14.37622 -10.28220 -10.22725 -10.21098 -10.18816 -10.16592 -10.15598 -10.15511 -10.15437 -10.15280 -10.15258 -10.14909 -7.99767 -5.96253 -5.95717 -5.95141 -1.04583 -0.96834 -0.84109 -0.80333 -0.77971 -0.74985 -0.74471 -0.70226 -0.65437 -0.61535 -0.59867 -0.57402 -0.56910 -0.55480 -0.50611 -0.48062 -0.47327 -0.46756 -0.45124 -0.44304 -0.43399 -0.42557 -0.41798 -0.41137 -0.40159 -0.38629 -0.38143 -0.36620 -0.36375 -0.35380 -0.35035 -0.33542 -0.33057 -0.31924 -0.31897 -0.31407 -0.30471 -0.28218 -0.27657 -0.23350 -0.04571 -0.03224 0.00679 0.01694 0.01793 0.02337 0.02907 0.03111 0.03812 0.04381 0.04538 0.04883 0.05296 0.05696 0.06151 0.06617 0.06726 0.07389 0.07914 0.08094 0.08371 0.09029 0.09061 0.09935 0.09967 0.10572 0.10938 0.11399 0.11808 0.12645 0.12906 0.13289 0.13765 0.13897 0.14309 0.14892 0.15241 0.15732 0.16321 0.16503 0.16984 0.17510 0.17921 0.18384 0.18738 0.18885 0.19214 0.19296 0.19581 0.20121 0.20642 0.21138 0.21209 0.21400 0.21826 0.21899 0.22454 0.22695 0.23241 0.23396 0.24160 0.24554 0.24780 0.25358 0.25619 0.25832 0.26078 0.26413 0.26895 0.27866 0.28127 0.28579 0.28924 0.29964 0.30260 0.30850 0.31146 0.31777 0.32180 0.32894 0.33328 0.33357 0.33945 0.34596 0.35007 0.35830 0.36728 0.37251 0.37643 0.39350 0.40409 0.41354 0.41712 0.42424 0.42984 0.43494 0.45137 0.45369 0.48175 0.48783 0.49616 0.50469 0.52468 0.52850 0.53908 0.54840 0.55824 0.56693 0.58228 0.58691 0.59358 0.60740 0.61192 0.61559 0.62855 0.63611 0.64016 0.64921 0.65259 0.66453 0.66895 0.67182 0.67549 0.68251 0.68679 0.68953 0.69176 0.70181 0.70239 0.71042 0.71377 0.72383 0.72741 0.72980 0.74184 0.74681 0.75126 0.76109 0.76303 0.77377 0.77802 0.78399 0.78899 0.79789 0.80126 0.80986 0.81440 0.82253 0.84820 0.86586 0.87874 0.89974 0.91374 0.93519 0.96048 0.96614 0.97270 0.98142 0.99316 1.00594 1.01631 1.01978 1.02877 1.04925 1.05065 1.07483 1.10442 1.12007 1.12907 1.15108 1.18832 1.20148 1.21670 1.23164 1.24622 1.26068 1.26372 1.27077 1.27999 1.28490 1.30031 1.30901 1.34929 1.36050 1.36349 1.40994 1.46385 1.47003 1.47415 1.48220 1.48934 1.51652 1.53735 1.54356 1.55957 1.56835 1.56889 1.57685 1.58127 1.58925 1.59541 1.61223 1.61297 1.62052 1.62296 1.62918 1.64339 1.64659 1.65820 1.67887 1.68342 1.68541 1.69891 1.70597 1.71273 1.72111 1.72800 1.73502 1.74520 1.74904 1.75247 1.76303 1.77072 1.78512 1.79020 1.81704 1.83550 1.84053 1.85815 1.86521 1.88691 1.88902 1.89924 1.90628 1.92241 1.93508 1.94032 1.95822 1.97667 2.01667 2.03020 2.05442 2.07187 2.08413 2.09237 2.12777 2.13095 2.14395 2.14899 2.16517 2.17430 2.20482 2.21294 2.23267 2.23915 2.24364 2.25817 2.28396 2.31118 2.32096 2.34397 2.34812 2.35688 2.37509 2.40505 2.41063 2.42138 2.43580 2.44587 2.45993 2.48927 2.50785 2.51766 2.52668 2.53168 2.54610 2.55962 2.56669 2.58034 2.60083 2.60843 2.61053 2.62419 2.64032 2.65323 2.66435 2.68069 2.69027 2.69487 2.69998 2.71637 2.72282 2.73600 2.74337 2.74433 2.75894 2.76990 2.77322 2.78258 2.79167 2.81202 2.81393 2.81915 2.83162 2.87197 2.91462 2.92612 2.92790 2.93283 2.94173 2.95603 2.96376 2.98246 2.99886 3.02582 3.07598 3.10903 3.12889 3.16851 3.24271 3.27692 3.34121 3.35471 3.41384 3.43413 3.49337 3.50196 3.53302 3.65231 3.77753 3.78702 3.80191 3.81647 3.81852 3.82868 3.84436 3.85030 3.86514 3.88234 3.93296 4.04096 4.07072 4.09189 4.13173 4.19128 4.21424 4.27510 4.34542 4.40287 4.43715 4.93666 5.09470 5.24532 5.77855 7.99039 17.27534 17.41844 17.45369 23.67719 23.86027 23.88390 23.88680 23.90094 23.91239 23.91432 23.93709 23.94422 23.98049 24.18744 35.48195 50.03967 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.179784 -0.500831 0.086490 -0.401339 0.060848 -0.030443 -0.152274 -0.344017 -0.740350 -0.252090 -0.656767 -0.036584 0.040008 -0.344454 0.153123 0.150486 0.161281 0.173251 0.146402 0.147841 0.171134 0.171588 0.144538 0.144088 0.202798 0.201924 0.142047 0.141589 0.144626 0.140179 0.140467 0.180752 0.233901 -0.00000 -2.30305912e-01 3.10787893e-01 -2.10034156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5854 0.7899 -5.3385 5.4283 -93.3244 -86.0945 -104.8672 3.3010 15.9493 6.7251 1.4377 8.6675 -10.1052 3.3010 15.9493 6.7251 -50.3777 -4.7078 -39.0016 -36.3649 -21.1524 -37.2759 12.5096 3.9205 -1.8982 -15.8622 -6978.5643 -764.4628 -692.1126 100.8781 166.7892 47.1893 12.5307 111.5371 38.9087 -1166.5203 -1266.9873 -233.8794 65.1666 19.8028 5.8278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -959.010657 8.995E-9 1.127E-5 4.0975057,6.6452126,-10.7427183,-3.2903692,-10.1577388,4.3595944 C01 [X(C11H19N1O1S1)] -0.5183879 -0.2702891 2.0540892 -0.000007620 0.000014967 -0.000010224 -0.000004918 -0.000011852 0.000011486 -0.000010980 -0.000037397 0.000027446 -0.000001851 -0.000005941 0.000005275 0.000006740 0.000009036 -0.000003592 -0.000001137 0.000006869 -0.000006002 0.000001427 -0.000009890 0.000013817 0.000000850 -0.000007391 0.000007044 0.000004636 -0.000013226 -0.000014217 -0.000002646 0.000006693 -0.000008474 0.000006920 -0.000001456 0.000004206 -0.000006335 0.000072266 -0.000023626 0.000007911 -0.000040493 -0.000012725 0.000013103 0.000000160 0.000005880 -0.000001616 0.000002795 0.000001699 0.000000471 0.000002890 -0.000001196 -0.000000420 -0.000003383 0.000003699 0.000001921 -0.000003866 0.000001183 0.000000857 -0.000002946 -0.000000839 0.000000377 -0.000003166 0.000002676 -0.000001561 0.000003585 -0.000001017 -0.000000550 0.000004349 0.000002395 -0.000001475 0.000002690 0.000000863 0.000000040 0.000003539 -0.000002812 0.000001470 0.000006671 0.000006876 0.000001322 0.000004091 0.000005783 0.000000418 -0.000003421 0.000001836 0.000001317 -0.000002720 -0.000002072 -0.000003258 -0.000001831 -0.000002631 -0.000001123 0.000002109 -0.000004419 -0.000002689 0.000002465 0.000000172 -0.000001999 0.000000054 -0.000003373 0.000000400 0.000003750 -0.000005116 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1123,-.0132,1.0563;-1.9618,.5614,-2.5231;-2.4399,-.4007,-.4782;1.8774,-1.0273,.4452;.5597,-.8258,-.308;2.9284,.0383,.1205;-.4899,-1.8864,.0311;4.2507,-.1616,.8669;-1.8122,-1.7053,-.7182;5.3022,.9051,.5454;6.6191,.6941,1.2959;-2.4333,.6498,-1.3801;-3.0576,1.8127,-.7601;-3.4516,1.5983,.5104;2.2827,-2.0199,.2086;1.681,-1.0246,1.5255;.7482,-.8366,-1.3884;.1614,.1692,-.0758;2.5231,1.0299,.3612;3.1195,.0394,-.9606;-.6781,-1.8903,1.1116;-.1103,-2.8835,-.2199;4.6574,-1.1526,.6246;4.0599,-.1646,1.9484;-2.525,-2.489,-.4485;-1.6548,-1.7558,-1.7967;5.4932,.9085,-.535;4.8969,1.8953,.7887;7.3514,1.4693,1.0482;6.4637,.7179,2.3802;7.0642,-.2755,1.0468;-3.1719,2.7444,-1.2954;-3.9368,2.2867,1.1892; Gaussian 16 GINC-BELVIS28 APULGAR Optimization octhilinone CONF17 octanol EM64L-G16RevC.01 93 C1[X(C11H19NOS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1123,-.0132,1.0563;-1.9618,.5614,-2.5231;-2.4399,-.4007,-.4782;1.8774,-1.0273,.4452;.5597,-.8258,-.308;2.9284,.0383,.1205;-.4899,-1.8864,.0311;4.2507,-.1616,.8669;-1.8122,-1.7053,-.7182;5.3022,.9051,.5454;6.6191,.6941,1.2959;-2.4333,.6498,-1.3801;-3.0576,1.8127,-.7601;-3.4516,1.5983,.5104;2.2827,-2.0199,.2086;1.681,-1.0246,1.5255;.7482,-.8366,-1.3884;.1614,.1692,-.0758;2.5231,1.0299,.3612;3.1195,.0394,-.9606;-.6781,-1.8903,1.1116;-.1103,-2.8835,-.2199;4.6574,-1.1526,.6246;4.0599,-.1646,1.9484;-2.525,-2.489,-.4485;-1.6548,-1.7558,-1.7967;5.4932,.9085,-.535;4.8969,1.8953,.7887;7.3514,1.4693,1.0482;6.4637,.7179,2.3802;7.0642,-.2755,1.0468;-3.1719,2.7444,-1.2954;-3.9368,2.2867,1.1892; Optimization octhilinone CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/octanol/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 3 14 12 9 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 11 27 28 29 30 31 13 14 32 33 1.7196 1.7349 1.2396 1.4675 1.3846 1.5311 1.5316 1.0979 1.098 1.5302 1.0967 1.0966 1.5314 1.098 1.0979 1.5306 1.0968 1.0961 1.5319 1.0982 1.0983 1.0931 1.0912 1.5303 1.0972 1.0973 1.0947 1.0956 1.0956 1.4583 1.3474 1.0806 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 9 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 8 8 8 11 11 27 10 10 10 29 29 30 2 2 3 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 3 3 1 1 1 12 12 12 1 1 9 9 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 3 3 12 12 32 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 3 14 14 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 12 13 33 7 25 26 7 25 26 2 13 2 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 1 33 1 33 175.4426 1.3921 -0.5938 179.0879 -69.5846 54.1141 169.2781 103.838 -132.4633 -17.2994 178.4225 -1.7502 4.6157 -175.5571 -179.4614 58.4966 -57.4854 58.4559 -63.586 -179.568 -57.453 -179.4949 64.523 -179.7611 58.1064 -57.6263 -57.6565 -179.789 64.4783 58.2266 -63.9059 -179.6386 -179.7048 57.1872 -59.5368 -57.4592 179.4328 62.7088 58.4875 -64.6205 178.6555 -179.884 58.03 -57.7907 -57.7948 -179.8808 64.2985 58.0111 -64.0748 -179.8956 -58.0481 179.5884 60.0004 65.1965 -57.167 -176.755 -179.8237 57.8128 -61.7752 -179.9503 -57.8234 57.9247 -57.7899 64.3371 -179.9149 57.8724 179.9993 -64.2526 -179.9916 -59.849 59.8769 58.0587 178.2014 -62.0728 -58.0428 62.0998 -178.1744 -178.8931 0.7557 1.2895 -179.0617 -0.2932 -179.9371 -179.9276 0.4285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00227 0.00250 0.00269 0.00296 0.00307 0.00325 0.00394 0.00476 0.01419 0.01810 0.02171 0.03300 0.03353 0.03430 0.03499 0.03668 0.03783 0.03799 0.03820 0.03837 0.03884 0.03948 0.03996 0.04005 0.04285 0.04510 0.04560 0.05007 0.05059 0.06913 0.07063 0.07225 0.07331 0.07371 0.07455 0.08252 0.09345 0.09458 0.10053 0.10274 0.11010 0.12015 0.12063 0.12744 0.13365 0.13677 0.13903 0.15734 0.16388 0.16757 0.17509 0.17954 0.18950 0.19387 0.20913 0.22069 0.22222 0.22918 0.23847 0.24230 0.27326 0.27461 0.27602 0.27878 0.28525 0.29391 0.30608 0.31647 0.31692 0.31823 0.31954 0.31969 0.32110 0.32348 0.32535 0.32634 0.32675 0.32724 0.32884 0.33010 0.33150 0.33335 0.33550 0.33813 0.33990 0.35039 0.36481 0.36663 0.37110 0.38226 0.51828 0.70341 Angle between quadratic step and forces= 74.85 degrees. 1 2 0.00043704 0.00000015 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.24958 3.27854 2.34249 2.77311 2.61645 2.89340 2.89423 2.07471 2.07495 2.89165 2.07252 2.07221 2.89402 2.07483 2.07467 2.89238 2.07261 2.07126 2.89493 2.07533 2.07545 2.06571 2.06200 2.89194 2.07345 2.07350 2.06870 2.07039 2.07032 2.75588 2.54614 2.04198 2.04421 1.57581 2.11005 1.99564 2.17238 1.97657 1.90782 1.90681 1.90713 1.90669 1.85487 1.97148 1.91281 1.90483 1.90647 1.91006 1.85453 1.98052 1.90560 1.90589 1.90696 1.90683 1.85376 1.98458 1.91619 1.92008 1.91182 1.86998 1.85638 1.98175 1.90715 1.90740 1.90480 1.90476 1.85362 1.97650 1.89450 1.83843 1.93668 1.93246 1.88038 1.97340 1.90531 1.90531 1.91083 1.91080 1.85439 1.94667 1.93928 1.93907 1.87918 1.87914 1.87746 2.15121 2.22906 1.90291 1.98140 2.12019 2.18158 1.96856 2.07307 2.24153 3.06205 0.02430 -0.01036 3.12567 -1.21448 0.94447 2.95446 1.81231 -2.31192 -0.30193 3.11406 -0.03055 0.08056 -3.06405 -3.13219 1.02096 -1.00331 1.02025 -1.10978 -3.13405 -1.00274 -3.13278 1.12614 -3.13742 1.01415 -1.00577 -1.00630 -3.13791 1.12536 1.01625 -1.11537 -3.13528 -3.13644 0.99811 -1.03911 -1.00285 3.13169 1.09448 1.02080 -1.12784 3.11813 -3.13957 1.01282 -1.00864 -1.00871 -3.13951 1.12222 1.01248 -1.11832 -3.13977 -1.01313 3.13441 1.04720 1.13789 -0.99775 -3.08496 -3.13852 1.00902 -1.07818 -3.14073 -1.00921 1.01098 -1.00862 1.12289 -3.14011 1.01006 3.14158 -1.12142 -3.14145 -1.04456 1.04505 1.01332 3.11020 -1.08337 -1.01304 1.08385 -3.10973 -3.12227 0.01319 0.02251 -3.12522 -0.00512 -3.14049 -3.14033 0.00748 -0.00000 -0.00001 -0.00001 0.00001 0.00004 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00002 -0.00007 -0.00003 0.00003 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 0.00001 0.00000 -0.00000 0.00003 0.00006 -0.00006 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00006 -0.00001 0.00000 0.00008 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00007 0.00008 -0.00001 0.00004 0.00002 -0.00006 -0.00000 0.00003 -0.00003 -0.00063 0.00004 0.00009 -0.00010 0.00089 0.00087 0.00092 0.00016 0.00013 0.00019 -0.00010 -0.00014 0.00059 0.00055 -0.00021 -0.00017 -0.00021 -0.00018 -0.00015 -0.00018 -0.00020 -0.00017 -0.00021 -0.00016 -0.00015 -0.00018 -0.00018 -0.00017 -0.00020 -0.00016 -0.00015 -0.00018 0.00009 0.00008 0.00006 0.00007 0.00006 0.00004 0.00010 0.00009 0.00006 -0.00023 -0.00021 -0.00024 -0.00024 -0.00022 -0.00024 -0.00020 -0.00019 -0.00021 0.00008 0.00011 0.00001 0.00009 0.00012 0.00003 0.00012 0.00015 0.00006 -0.00009 -0.00011 -0.00008 -0.00011 -0.00013 -0.00010 -0.00008 -0.00010 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 0.00017 0.00007 0.00021 0.00011 -0.00019 0.00003 -0.00009 0.00012 -0.00002 -0.00007 -0.00003 0.00003 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 0.00001 0.00000 -0.00000 0.00003 0.00006 -0.00006 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00006 -0.00001 0.00000 0.00008 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00007 0.00008 -0.00001 0.00004 0.00002 -0.00006 -0.00000 0.00003 -0.00003 -0.00063 0.00004 0.00009 -0.00010 0.00089 0.00087 0.00092 0.00016 0.00013 0.00019 -0.00010 -0.00014 0.00059 0.00055 -0.00021 -0.00017 -0.00021 -0.00018 -0.00015 -0.00018 -0.00020 -0.00017 -0.00021 -0.00016 -0.00015 -0.00018 -0.00018 -0.00017 -0.00020 -0.00016 -0.00015 -0.00018 0.00009 0.00008 0.00006 0.00007 0.00006 0.00004 0.00010 0.00009 0.00006 -0.00023 -0.00021 -0.00024 -0.00024 -0.00022 -0.00024 -0.00020 -0.00019 -0.00021 0.00008 0.00011 0.00001 0.00009 0.00012 0.00003 0.00012 0.00015 0.00006 -0.00009 -0.00011 -0.00008 -0.00011 -0.00013 -0.00010 -0.00008 -0.00010 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 0.00017 0.00007 0.00021 0.00011 -0.00019 0.00003 -0.00009 0.00012 3.24956 3.27846 2.34246 2.77314 2.61662 2.89339 2.89423 2.07470 2.07494 2.89167 2.07251 2.07220 2.89402 2.07482 2.07466 2.89240 2.07260 2.07125 2.89494 2.07532 2.07544 2.06569 2.06198 2.89195 2.07344 2.07349 2.06868 2.07038 2.07031 2.75573 2.54616 2.04198 2.04420 1.57584 2.11011 1.99558 2.17231 1.97656 1.90781 1.90681 1.90712 1.90670 1.85489 1.97145 1.91282 1.90484 1.90646 1.91006 1.85456 1.98050 1.90561 1.90588 1.90696 1.90683 1.85378 1.98458 1.91620 1.92005 1.91183 1.86997 1.85641 1.98173 1.90715 1.90740 1.90480 1.90476 1.85365 1.97651 1.89448 1.83838 1.93667 1.93246 1.88046 1.97338 1.90530 1.90532 1.91083 1.91080 1.85441 1.94665 1.93926 1.93905 1.87920 1.87916 1.87747 2.15114 2.22914 1.90290 1.98144 2.12021 2.18152 1.96856 2.07311 2.24150 3.06142 0.02433 -0.01028 3.12557 -1.21359 0.94534 2.95538 1.81247 -2.31179 -0.30174 3.11396 -0.03069 0.08115 -3.06350 -3.13240 1.02079 -1.00352 1.02007 -1.10993 -3.13424 -1.00295 -3.13295 1.12593 -3.13758 1.01400 -1.00595 -1.00647 -3.13808 1.12516 1.01609 -1.11552 -3.13547 -3.13635 0.99819 -1.03906 -1.00278 3.13175 1.09451 1.02090 -1.12775 3.11819 -3.13980 1.01260 -1.00888 -1.00895 -3.13973 1.12198 1.01228 -1.11850 -3.13998 -1.01305 3.13452 1.04722 1.13798 -0.99763 -3.08493 -3.13840 1.00917 -1.07813 -3.14082 -1.00932 1.01090 -1.00873 1.12277 -3.14020 1.00999 3.14148 -1.12149 -3.14150 -1.04460 1.04500 1.01329 3.11018 -1.08340 -1.01310 1.08379 -3.10978 -3.12211 0.01326 0.02271 -3.12510 -0.00530 -3.14047 -3.14042 0.00760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.003068 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.895404e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 430 A 430 670 444 58 58 977.9625667883 33 33 33 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 -0.0293790249 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.803443 0.000000 1.719605 2.309962 0.000000 5.128263 5.106308 4.459190 0.000000 4.000665 3.631637 3.034335 1.531121 0.000000 6.113015 5.583628 5.419434 1.531560 2.557596 0.000000 3.381825 3.831733 2.503806 2.552160 1.530196 3.923955 0.000000 7.366935 7.114050 6.828641 2.561193 3.930002 1.531447 5.113347 0.000000 2.775262 2.901404 1.467465 3.927619 2.562734 5.120275 1.530584 6.453973 0.000000 8.479892 7.893035 7.917906 3.933628 5.120126 2.562532 6.450197 1.531931 7.682799 0.000000 9.760066 9.393346 9.295820 5.115769 6.449772 3.928462 7.667915 2.554589 8.994498 1.530349 0.000000 2.614722 1.239591 1.384564 4.972596 3.504959 5.601272 3.492913 7.098116 2.523935 7.975680 9.439812 0.000000 2.576104 2.423865 2.315271 5.820031 4.500105 6.305276 4.571924 7.743123 3.732208 8.509677 9.955767 1.458347 0.000000 1.734926 3.535128 2.448865 5.941055 4.757769 6.579529 4.598267 7.908821 3.887226 8.781290 10.141700 2.347509 1.347362 0.000000 5.818167 5.669295 5.039450 1.097889 2.159035 2.158915 2.781454 2.785564 4.210213 4.217360 5.229985 5.647268 6.644225 6.787032 0.000000 4.921241 5.672434 4.624461 1.098016 2.158389 2.158686 2.772805 2.789626 4.207080 4.218714 5.233762 5.307876 5.977316 5.852609 1.756907 0.000000 4.643062 3.253620 3.344006 2.161832 1.096728 2.792084 2.156373 4.220082 2.785594 5.245182 6.634478 3.511602 4.679513 5.212708 2.511023 3.065315 0.000000 3.468741 3.263578 2.693207 2.155857 1.096566 2.777087 2.158882 4.209569 2.796631 5.230261 6.622671 2.943577 3.678504 3.929346 3.061465 2.509682 1.754597 0.000000 5.773140 5.352840 5.232839 2.157837 2.783245 1.097950 4.206165 2.158738 5.238427 2.788031 4.214748 5.267128 5.745773 6.003510 3.063060 2.507187 3.113689 2.551382 0.000000 6.550281 5.341697 5.597624 2.157986 2.779746 1.097867 4.209490 2.158579 5.236835 2.789550 4.215175 5.602007 6.429742 6.911829 2.511545 3.063014 2.563875 3.090315 1.756104 0.000000 3.074417 4.568399 2.801868 2.778397 2.163524 4.208214 1.096779 5.228889 2.160675 6.625623 7.743578 3.967585 4.783099 4.497118 3.098120 2.546756 3.065094 2.521176 4.397585 4.737053 0.000000 4.345022 4.538759 3.414375 2.799747 2.165826 4.229268 1.096064 5.254291 2.129077 6.650851 7.770581 4.384810 5.570739 5.637716 2.579868 3.116137 2.508446 3.068090 4.752595 4.418537 1.755454 0.000000 7.864630 7.527235 7.221679 2.788562 4.215155 2.159070 5.233061 1.098216 6.630515 2.157770 2.776605 7.585858 8.380399 8.563614 2.562096 3.112379 4.408353 4.738294 3.063980 2.509708 5.408195 5.141945 0.000000 7.229067 7.535430 6.942020 2.786964 4.216651 2.159303 5.228859 1.098279 6.630665 2.157784 2.777231 7.341961 7.867946 7.848451 3.102775 2.564700 4.749016 4.405390 2.511614 3.064025 5.111438 5.429914 1.756557 0.000000 2.956135 3.731732 2.090178 4.724007 3.507308 6.037460 2.175962 7.283997 1.093124 8.589090 9.838200 3.275341 4.345741 4.299258 4.874998 4.871471 3.785174 3.797516 6.206561 6.206063 2.490673 2.457391 7.384022 7.382993 0.000000 3.646993 2.447702 2.047193 4.246613 2.825833 5.282168 2.171449 6.671690 1.091162 7.808108 9.166531 2.562475 3.972023 4.449839 4.426658 4.764401 2.605066 3.156833 5.465530 5.168789 3.070938 2.478684 6.787545 7.015430 1.764180 0.000000 8.799857 7.723376 8.040645 4.216934 5.234418 2.786611 6.627948 2.157405 7.761111 1.097223 2.160072 7.975680 8.601454 9.032103 4.408633 4.745116 5.127268 5.402417 3.104793 2.563399 6.973546 6.773328 2.508300 3.061655 8.708749 7.732110 0.000000 8.237841 7.732383 7.791395 4.216281 5.236278 2.787408 6.625147 2.157429 7.761901 1.097251 2.160071 7.745182 8.104322 8.358450 4.743310 4.405782 5.423533 5.113934 2.562565 3.108614 6.746553 6.994705 3.061648 2.507744 8.708457 7.933514 1.755444 0.000000 10.568224 10.015703 10.084465 6.046582 7.296155 4.740333 8.589562 3.508143 9.857451 2.184097 1.094706 10.114804 10.570483 10.817156 6.210532 6.212972 7.406487 7.392571 4.896703 4.897810 8.704238 8.731039 3.783025 3.783399 10.744807 9.980337 2.504760 2.504649 0.000000 9.694648 9.749603 9.417786 5.274788 6.668277 4.250338 7.787926 2.821484 9.163017 2.179488 1.095602 9.659215 10.085320 10.128330 5.448964 5.161465 7.020295 6.786127 4.438660 4.775356 7.708207 7.933881 3.137389 2.596781 9.953941 9.459143 3.078366 2.524574 1.768274 0.000000 10.179844 9.742283 9.626426 5.275361 6.666797 4.249763 7.790377 2.821502 9.162354 2.179310 1.095564 9.846204 10.491658 10.694833 5.158268 5.456095 6.792341 7.007568 4.774452 4.437193 7.909124 7.738114 2.596173 3.138603 9.954242 9.289650 2.524214 3.078233 1.768216 1.767849 0.000000 3.624716 2.781555 3.330974 6.538419 5.257929 6.822151 5.513320 8.259248 4.688455 8.864681 10.333582 2.222640 1.080569 2.157074 7.396796 6.761158 5.310285 4.385202 6.173858 6.856451 5.787363 6.496406 8.953788 8.442980 5.340752 4.775394 8.890067 8.376803 10.856273 10.510017 10.926212 0.000000 2.446870 4.545234 3.499074 6.733597 5.669919 7.302657 5.535072 8.551800 4.907976 9.363918 10.675931 3.397324 2.190302 1.081747 7.628243 6.529720 6.192613 4.783273 6.632898 7.711270 5.298391 6.584745 9.274011 8.398371 5.242387 5.519539 9.684951 8.851474 11.318654 10.585315 11.296283 2.639728 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0913,.0406,-1.4707;-2.4454,-.606,2.2214;-2.6349,.3961,.1487;1.7703,1.0145,-.161;.361,.8068,.4002;2.7634,-.063,.2847;-.6286,1.8795,-.0598;4.1763,.1429,-.269;-2.0419,1.6924,.4972;5.1702,-.9355,.1736;6.5784,-.7185,-.3848;-2.7557,-.6708,1.023;-3.2926,-1.8186,.3012;-3.5075,-1.5786,-1.0071;2.1425,2.0002,.1477;1.7242,1.0326,-1.2579;.3993,.7968,1.4962;-.0048,-.1814,.0967;2.3917,-1.0477,-.028;2.804,-.0849,1.3816;-.6665,1.9043,-1.1556;-.2839,2.8696,.2597;4.549,1.1269,.0455;4.1359,.1668,-1.3663;-2.7084,2.4849,.1471;-2.0341,1.7222,1.5879;5.2109,-.9598,1.2698;4.799,-1.9187,-.1417;7.2672,-1.5022,-.0535;6.5734,-.7215,-1.4804;6.9881,.2438,-.0586;-3.4823,-2.7592,.7981;-3.897,-2.2518,-1.759; 1.1249130 0.1947857 0.1915068 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= 430 RedAO= T EigKep= 3.65D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 439 439 439 439 439 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.010656991434 -959.010656991 1 9.558253096568e+02 -4.205944176557e+03 1.313177924862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10241 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 800000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.74D+02 6.15D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.91D+01 1.01D+00. 99 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 3.91D-01 8.58D-02. 99 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.66D-03 6.18D-03. 99 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 3.43D-06 1.53D-04. 77 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 4.92D-09 4.84D-06. 15 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 6.28D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.00D-09 XBig12= 7.59D-15 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 590 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.247 11.395 211.331 8.959 -12.330 226.994 190.837 12.701 233.103 14.365 -20.053 274.351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27442.700S 2022-07-19T17:58:53.000 -88.91357 -19.09593 -14.37622 -10.28220 -10.22725 -10.21098 -10.18816 -10.16592 -10.15598 -10.15511 -10.15437 -10.15280 -10.15258 -10.14909 -7.99767 -5.96253 -5.95717 -5.95141 -1.04583 -0.96833 -0.84109 -0.80333 -0.77971 -0.74985 -0.74471 -0.70226 -0.65437 -0.61535 -0.59867 -0.57402 -0.56910 -0.55480 -0.50611 -0.48062 -0.47327 -0.46756 -0.45124 -0.44304 -0.43399 -0.42557 -0.41798 -0.41137 -0.40159 -0.38629 -0.38143 -0.36620 -0.36375 -0.35380 -0.35035 -0.33542 -0.33057 -0.31924 -0.31897 -0.31407 -0.30471 -0.28218 -0.27657 -0.23350 -0.04571 -0.03224 0.00679 0.01694 0.01793 0.02337 0.02907 0.03111 0.03812 0.04381 0.04538 0.04883 0.05296 0.05696 0.06151 0.06617 0.06726 0.07389 0.07914 0.08094 0.08371 0.09029 0.09061 0.09935 0.09967 0.10572 0.10938 0.11399 0.11808 0.12645 0.12906 0.13289 0.13765 0.13897 0.14309 0.14892 0.15241 0.15732 0.16321 0.16503 0.16984 0.17510 0.17921 0.18384 0.18738 0.18885 0.19214 0.19296 0.19581 0.20121 0.20642 0.21138 0.21209 0.21400 0.21826 0.21899 0.22454 0.22695 0.23241 0.23396 0.24160 0.24554 0.24780 0.25358 0.25619 0.25832 0.26078 0.26413 0.26895 0.27866 0.28127 0.28579 0.28924 0.29964 0.30260 0.30850 0.31146 0.31777 0.32180 0.32894 0.33328 0.33357 0.33945 0.34596 0.35007 0.35830 0.36728 0.37251 0.37643 0.39350 0.40409 0.41354 0.41712 0.42424 0.42984 0.43494 0.45137 0.45369 0.48175 0.48783 0.49616 0.50469 0.52468 0.52850 0.53908 0.54840 0.55824 0.56693 0.58228 0.58691 0.59358 0.60740 0.61192 0.61559 0.62855 0.63611 0.64016 0.64921 0.65259 0.66453 0.66895 0.67182 0.67549 0.68251 0.68679 0.68953 0.69176 0.70181 0.70239 0.71042 0.71377 0.72383 0.72741 0.72980 0.74184 0.74681 0.75126 0.76109 0.76303 0.77377 0.77802 0.78399 0.78899 0.79789 0.80126 0.80986 0.81440 0.82253 0.84820 0.86586 0.87874 0.89974 0.91374 0.93519 0.96048 0.96614 0.97270 0.98142 0.99316 1.00594 1.01631 1.01978 1.02877 1.04925 1.05065 1.07483 1.10442 1.12007 1.12907 1.15108 1.18832 1.20148 1.21670 1.23164 1.24622 1.26068 1.26372 1.27077 1.27999 1.28490 1.30031 1.30901 1.34929 1.36050 1.36349 1.40994 1.46385 1.47003 1.47415 1.48220 1.48934 1.51652 1.53735 1.54356 1.55957 1.56835 1.56889 1.57685 1.58127 1.58925 1.59541 1.61223 1.61297 1.62052 1.62296 1.62918 1.64339 1.64659 1.65820 1.67887 1.68342 1.68541 1.69891 1.70597 1.71273 1.72111 1.72800 1.73502 1.74520 1.74904 1.75247 1.76303 1.77072 1.78512 1.79020 1.81704 1.83550 1.84053 1.85815 1.86521 1.88691 1.88902 1.89924 1.90628 1.92241 1.93508 1.94032 1.95822 1.97667 2.01667 2.03020 2.05442 2.07187 2.08413 2.09237 2.12777 2.13095 2.14395 2.14899 2.16517 2.17430 2.20482 2.21294 2.23267 2.23915 2.24364 2.25817 2.28396 2.31118 2.32096 2.34397 2.34812 2.35688 2.37509 2.40505 2.41063 2.42138 2.43581 2.44587 2.45993 2.48927 2.50785 2.51766 2.52668 2.53168 2.54610 2.55962 2.56669 2.58034 2.60083 2.60843 2.61053 2.62419 2.64032 2.65323 2.66435 2.68069 2.69027 2.69487 2.69998 2.71637 2.72282 2.73600 2.74337 2.74433 2.75894 2.76990 2.77322 2.78258 2.79167 2.81202 2.81393 2.81915 2.83162 2.87197 2.91462 2.92612 2.92790 2.93283 2.94173 2.95603 2.96376 2.98246 2.99886 3.02582 3.07598 3.10903 3.12889 3.16851 3.24271 3.27692 3.34121 3.35471 3.41384 3.43413 3.49337 3.50196 3.53302 3.65231 3.77753 3.78702 3.80191 3.81647 3.81852 3.82868 3.84436 3.85030 3.86514 3.88234 3.93296 4.04096 4.07072 4.09189 4.13173 4.19128 4.21424 4.27511 4.34542 4.40287 4.43715 4.93666 5.09470 5.24532 5.77855 7.99039 17.27534 17.41844 17.45369 23.67719 23.86027 23.88390 23.88680 23.90094 23.91239 23.91432 23.93709 23.94422 23.98049 24.18744 35.48195 50.03967 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.179783 -0.500831 0.086491 -0.401339 0.060848 -0.030442 -0.152274 -0.344017 -0.740350 -0.252090 -0.656767 -0.036585 0.040009 -0.344454 0.153123 0.150486 0.161281 0.173251 0.146402 0.147841 0.171134 0.171588 0.144538 0.144088 0.202798 0.201924 0.142047 0.141590 0.144626 0.140180 0.140468 0.180752 0.233901 -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 N C C C C C C C C C C C 0.179783 -0.500831 0.086491 -0.097729 0.395380 0.263801 0.190449 -0.055391 -0.335628 0.031547 -0.231494 -0.036585 0.220761 -0.110554 -0.00000 -2.30304757e-01 3.10787027e-01 -2.10033955e+00 1.94246640e+02 1.13948281e+01 2.11331372e+02 8.95864122e+00 -1.23296951e+01 2.26994193e+02 -0.0022 -0.0019 -0.0018 2.6971 7.0266 17.7249 22.3814 36.7536 44.7042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7769 36.3827 44.5336 59.0526 77.8692 103.9916 122.9715 144.1497 158.3970 185.6429 206.7922 255.8202 256.7849 304.5522 347.7073 376.8780 423.5144 462.4816 481.6618 526.4860 568.1040 645.1421 678.8401 693.8403 744.9182 752.2088 781.8352 788.8388 814.8276 842.3103 865.2232 903.8019 917.8532 929.9610 958.4999 992.6204 1013.2094 1037.3621 1048.4614 1062.7210 1070.1406 1080.7714 1088.1910 1128.6363 1140.2855 1175.0531 1216.4827 1242.0861 1262.9170 1272.2942 1302.6490 1310.8561 1329.1795 1331.5739 1334.9780 1340.1596 1344.3143 1365.0306 1387.3811 1391.0520 1403.4103 1407.5064 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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 octhilinone CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 430 A 430 670 444 58 58 977.9625667883 33 33 33 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 -0.0293790249 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.803443 0.000000 1.719605 2.309962 0.000000 5.128263 5.106308 4.459190 0.000000 4.000665 3.631637 3.034335 1.531121 0.000000 6.113015 5.583628 5.419434 1.531560 2.557596 0.000000 3.381825 3.831733 2.503806 2.552160 1.530196 3.923955 0.000000 7.366935 7.114050 6.828641 2.561193 3.930002 1.531447 5.113347 0.000000 2.775262 2.901404 1.467465 3.927619 2.562734 5.120275 1.530584 6.453973 0.000000 8.479892 7.893035 7.917906 3.933628 5.120126 2.562532 6.450197 1.531931 7.682799 0.000000 9.760066 9.393346 9.295820 5.115769 6.449772 3.928462 7.667915 2.554589 8.994498 1.530349 0.000000 2.614722 1.239591 1.384564 4.972596 3.504959 5.601272 3.492913 7.098116 2.523935 7.975680 9.439812 0.000000 2.576104 2.423865 2.315271 5.820031 4.500105 6.305276 4.571924 7.743123 3.732208 8.509677 9.955767 1.458347 0.000000 1.734926 3.535128 2.448865 5.941055 4.757769 6.579529 4.598267 7.908821 3.887226 8.781290 10.141700 2.347509 1.347362 0.000000 5.818167 5.669295 5.039450 1.097889 2.159035 2.158915 2.781454 2.785564 4.210213 4.217360 5.229985 5.647268 6.644225 6.787032 0.000000 4.921241 5.672434 4.624461 1.098016 2.158389 2.158686 2.772805 2.789626 4.207080 4.218714 5.233762 5.307876 5.977316 5.852609 1.756907 0.000000 4.643062 3.253620 3.344006 2.161832 1.096728 2.792084 2.156373 4.220082 2.785594 5.245182 6.634478 3.511602 4.679513 5.212708 2.511023 3.065315 0.000000 3.468741 3.263578 2.693207 2.155857 1.096566 2.777087 2.158882 4.209569 2.796631 5.230261 6.622671 2.943577 3.678504 3.929346 3.061465 2.509682 1.754597 0.000000 5.773140 5.352840 5.232839 2.157837 2.783245 1.097950 4.206165 2.158738 5.238427 2.788031 4.214748 5.267128 5.745773 6.003510 3.063060 2.507187 3.113689 2.551382 0.000000 6.550281 5.341697 5.597624 2.157986 2.779746 1.097867 4.209490 2.158579 5.236835 2.789550 4.215175 5.602007 6.429742 6.911829 2.511545 3.063014 2.563875 3.090315 1.756104 0.000000 3.074417 4.568399 2.801868 2.778397 2.163524 4.208214 1.096779 5.228889 2.160675 6.625623 7.743578 3.967585 4.783099 4.497118 3.098120 2.546756 3.065094 2.521176 4.397585 4.737053 0.000000 4.345022 4.538759 3.414375 2.799747 2.165826 4.229268 1.096064 5.254291 2.129077 6.650851 7.770581 4.384810 5.570739 5.637716 2.579868 3.116137 2.508446 3.068090 4.752595 4.418537 1.755454 0.000000 7.864630 7.527235 7.221679 2.788562 4.215155 2.159070 5.233061 1.098216 6.630515 2.157770 2.776605 7.585858 8.380399 8.563614 2.562096 3.112379 4.408353 4.738294 3.063980 2.509708 5.408195 5.141945 0.000000 7.229067 7.535430 6.942020 2.786964 4.216651 2.159303 5.228859 1.098279 6.630665 2.157784 2.777231 7.341961 7.867946 7.848451 3.102775 2.564700 4.749016 4.405390 2.511614 3.064025 5.111438 5.429914 1.756557 0.000000 2.956135 3.731732 2.090178 4.724007 3.507308 6.037460 2.175962 7.283997 1.093124 8.589090 9.838200 3.275341 4.345741 4.299258 4.874998 4.871471 3.785174 3.797516 6.206561 6.206063 2.490673 2.457391 7.384022 7.382993 0.000000 3.646993 2.447702 2.047193 4.246613 2.825833 5.282168 2.171449 6.671690 1.091162 7.808108 9.166531 2.562475 3.972023 4.449839 4.426658 4.764401 2.605066 3.156833 5.465530 5.168789 3.070938 2.478684 6.787545 7.015430 1.764180 0.000000 8.799857 7.723376 8.040645 4.216934 5.234418 2.786611 6.627948 2.157405 7.761111 1.097223 2.160072 7.975680 8.601454 9.032103 4.408633 4.745116 5.127268 5.402417 3.104793 2.563399 6.973546 6.773328 2.508300 3.061655 8.708749 7.732110 0.000000 8.237841 7.732383 7.791395 4.216281 5.236278 2.787408 6.625147 2.157429 7.761901 1.097251 2.160071 7.745182 8.104322 8.358450 4.743310 4.405782 5.423533 5.113934 2.562565 3.108614 6.746553 6.994705 3.061648 2.507744 8.708457 7.933514 1.755444 0.000000 10.568224 10.015703 10.084465 6.046582 7.296155 4.740333 8.589562 3.508143 9.857451 2.184097 1.094706 10.114804 10.570483 10.817156 6.210532 6.212972 7.406487 7.392571 4.896703 4.897810 8.704238 8.731039 3.783025 3.783399 10.744807 9.980337 2.504760 2.504649 0.000000 9.694648 9.749603 9.417786 5.274788 6.668277 4.250338 7.787926 2.821484 9.163017 2.179488 1.095602 9.659215 10.085320 10.128330 5.448964 5.161465 7.020295 6.786127 4.438660 4.775356 7.708207 7.933881 3.137389 2.596781 9.953941 9.459143 3.078366 2.524574 1.768274 0.000000 10.179844 9.742283 9.626426 5.275361 6.666797 4.249763 7.790377 2.821502 9.162354 2.179310 1.095564 9.846204 10.491658 10.694833 5.158268 5.456095 6.792341 7.007568 4.774452 4.437193 7.909124 7.738114 2.596173 3.138603 9.954242 9.289650 2.524214 3.078233 1.768216 1.767849 0.000000 3.624716 2.781555 3.330974 6.538419 5.257929 6.822151 5.513320 8.259248 4.688455 8.864681 10.333582 2.222640 1.080569 2.157074 7.396796 6.761158 5.310285 4.385202 6.173858 6.856451 5.787363 6.496406 8.953788 8.442980 5.340752 4.775394 8.890067 8.376803 10.856273 10.510017 10.926212 0.000000 2.446870 4.545234 3.499074 6.733597 5.669919 7.302657 5.535072 8.551800 4.907976 9.363918 10.675931 3.397324 2.190302 1.081747 7.628243 6.529720 6.192613 4.783273 6.632898 7.711270 5.298391 6.584745 9.274011 8.398371 5.242387 5.519539 9.684951 8.851474 11.318654 10.585315 11.296283 2.639728 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0913,.0406,-1.4707;-2.4454,-.606,2.2214;-2.6349,.3961,.1487;1.7703,1.0145,-.161;.361,.8068,.4002;2.7634,-.063,.2847;-.6286,1.8795,-.0598;4.1763,.1429,-.269;-2.0419,1.6924,.4972;5.1702,-.9355,.1736;6.5784,-.7185,-.3848;-2.7557,-.6708,1.023;-3.2926,-1.8186,.3012;-3.5075,-1.5786,-1.0071;2.1425,2.0002,.1477;1.7242,1.0326,-1.2579;.3993,.7968,1.4962;-.0048,-.1814,.0967;2.3917,-1.0477,-.028;2.804,-.0849,1.3816;-.6665,1.9043,-1.1556;-.2839,2.8696,.2597;4.549,1.1269,.0455;4.1359,.1668,-1.3663;-2.7084,2.4849,.1471;-2.0341,1.7222,1.5879;5.2109,-.9598,1.2698;4.799,-1.9187,-.1417;7.2672,-1.5022,-.0535;6.5734,-.7215,-1.4804;6.9881,.2438,-.0586;-3.4823,-2.7592,.7981;-3.897,-2.2518,-1.759; 1.1249130 0.1947857 0.1915068 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= 430 RedAO= T EigKep= 3.65D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 439 439 439 439 439 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.010656991463 -959.010656991 1 9.558253126404e+02 -4.205944176139e+03 1.313177921460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 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. PT340.800S 2022-07-19T17:59:17.000 -88.91357 -19.09594 -14.37622 -10.28220 -10.22725 -10.21098 -10.18816 -10.16592 -10.15598 -10.15511 -10.15437 -10.15280 -10.15258 -10.14909 -7.99767 -5.96253 -5.95717 -5.95141 -1.04583 -0.96834 -0.84109 -0.80333 -0.77971 -0.74985 -0.74471 -0.70226 -0.65437 -0.61535 -0.59867 -0.57402 -0.56910 -0.55480 -0.50611 -0.48062 -0.47327 -0.46756 -0.45124 -0.44304 -0.43399 -0.42557 -0.41798 -0.41137 -0.40159 -0.38629 -0.38143 -0.36620 -0.36375 -0.35380 -0.35035 -0.33542 -0.33057 -0.31924 -0.31897 -0.31407 -0.30471 -0.28218 -0.27657 -0.23350 -0.04571 -0.03224 0.00679 0.01694 0.01793 0.02337 0.02907 0.03111 0.03812 0.04381 0.04538 0.04883 0.05296 0.05696 0.06151 0.06617 0.06726 0.07389 0.07914 0.08094 0.08371 0.09029 0.09061 0.09935 0.09967 0.10572 0.10938 0.11399 0.11808 0.12645 0.12906 0.13289 0.13765 0.13897 0.14309 0.14892 0.15241 0.15732 0.16321 0.16503 0.16984 0.17510 0.17921 0.18384 0.18738 0.18885 0.19214 0.19296 0.19581 0.20121 0.20642 0.21138 0.21209 0.21400 0.21826 0.21899 0.22454 0.22695 0.23241 0.23396 0.24160 0.24554 0.24780 0.25358 0.25619 0.25832 0.26078 0.26413 0.26895 0.27866 0.28127 0.28579 0.28924 0.29964 0.30260 0.30850 0.31146 0.31777 0.32180 0.32894 0.33328 0.33357 0.33945 0.34596 0.35007 0.35830 0.36728 0.37251 0.37643 0.39350 0.40409 0.41354 0.41712 0.42424 0.42984 0.43494 0.45137 0.45369 0.48175 0.48783 0.49616 0.50469 0.52468 0.52850 0.53908 0.54840 0.55824 0.56693 0.58228 0.58691 0.59358 0.60740 0.61192 0.61559 0.62855 0.63611 0.64016 0.64921 0.65259 0.66453 0.66895 0.67182 0.67549 0.68251 0.68679 0.68953 0.69176 0.70181 0.70239 0.71042 0.71377 0.72383 0.72741 0.72980 0.74184 0.74681 0.75126 0.76109 0.76303 0.77377 0.77802 0.78399 0.78899 0.79789 0.80126 0.80986 0.81440 0.82253 0.84820 0.86586 0.87874 0.89974 0.91374 0.93519 0.96048 0.96614 0.97270 0.98142 0.99316 1.00594 1.01631 1.01978 1.02877 1.04925 1.05065 1.07483 1.10442 1.12007 1.12907 1.15108 1.18832 1.20148 1.21670 1.23164 1.24622 1.26068 1.26372 1.27077 1.27999 1.28490 1.30031 1.30901 1.34929 1.36050 1.36349 1.40994 1.46385 1.47003 1.47415 1.48220 1.48934 1.51652 1.53735 1.54356 1.55957 1.56835 1.56889 1.57685 1.58127 1.58925 1.59541 1.61223 1.61297 1.62052 1.62296 1.62918 1.64339 1.64659 1.65820 1.67887 1.68342 1.68541 1.69891 1.70597 1.71273 1.72111 1.72800 1.73502 1.74520 1.74904 1.75247 1.76303 1.77072 1.78512 1.79020 1.81704 1.83550 1.84053 1.85815 1.86521 1.88691 1.88902 1.89924 1.90628 1.92241 1.93508 1.94032 1.95822 1.97667 2.01667 2.03020 2.05442 2.07187 2.08413 2.09237 2.12777 2.13095 2.14395 2.14899 2.16517 2.17430 2.20482 2.21294 2.23267 2.23915 2.24364 2.25817 2.28396 2.31118 2.32096 2.34397 2.34812 2.35688 2.37509 2.40505 2.41063 2.42138 2.43580 2.44587 2.45993 2.48927 2.50785 2.51766 2.52668 2.53168 2.54610 2.55962 2.56669 2.58034 2.60083 2.60843 2.61053 2.62419 2.64032 2.65323 2.66435 2.68069 2.69027 2.69487 2.69998 2.71637 2.72282 2.73600 2.74337 2.74433 2.75894 2.76990 2.77322 2.78258 2.79167 2.81202 2.81393 2.81915 2.83162 2.87197 2.91462 2.92612 2.92790 2.93283 2.94173 2.95603 2.96376 2.98246 2.99886 3.02582 3.07598 3.10903 3.12889 3.16851 3.24271 3.27692 3.34121 3.35471 3.41384 3.43413 3.49337 3.50196 3.53302 3.65231 3.77753 3.78702 3.80191 3.81647 3.81852 3.82868 3.84436 3.85030 3.86514 3.88234 3.93296 4.04096 4.07072 4.09189 4.13173 4.19128 4.21424 4.27510 4.34542 4.40287 4.43715 4.93666 5.09470 5.24532 5.77855 7.99039 17.27534 17.41844 17.45369 23.67719 23.86027 23.88390 23.88680 23.90094 23.91239 23.91432 23.93709 23.94422 23.98049 24.18744 35.48195 50.03967 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.179784 -0.500831 0.086489 -0.401339 0.060848 -0.030443 -0.152274 -0.344017 -0.740350 -0.252090 -0.656767 -0.036584 0.040008 -0.344454 0.153123 0.150486 0.161281 0.173251 0.146402 0.147841 0.171134 0.171588 0.144538 0.144088 0.202798 0.201924 0.142047 0.141589 0.144626 0.140179 0.140467 0.180752 0.233901 -0.00000 -0.5854 0.7899 -5.3385 5.4283 -93.3244 -86.0945 -104.8672 3.3010 15.9494 6.7251 1.4377 8.6675 -10.1052 3.3010 15.9494 6.7251 -50.3777 -4.7077 -39.0016 -36.3649 -21.1525 -37.2760 12.5096 3.9205 -1.8982 -15.8622 -6978.5643 -764.4627 -692.1126 100.8782 166.7893 47.1893 12.5307 111.5372 38.9087 -1166.5203 -1266.9873 -233.8794 65.1667 19.8029 5.8278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-07-19T00:00:00.000 0 Wavefunction octhilinoneCONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-959.010657 RMSD=5.702e-09 Dipole=-0.5183882,-0.2702887,2.0540911 Quadrupole=4.0975086,6.6452113,-10.7427199,-3.2903729,-10.1577496,4.3595969 PG=C01 [X(C11H19N1O1S1)] 0 -3.1123095395 -0.013229371 1.05628851 0 -1.9617790594 0.5613859201 -2.5231357251 0 -2.4398862356 -0.4007340482 -0.4782239177 0 1.877410824 -1.0273066595 0.4452075025 0 0.559706916 -0.8257795083 -0.3080355796 0 2.9284419993 0.038341601 0.1205487937 0 -0.4898808703 -1.8863640935 0.0311179523 0 4.2506952751 -0.1616106464 0.8668701097 0 -1.8121824565 -1.7052926434 -0.7181601141 0 5.3022220738 0.9050616543 0.5454439755 0 6.6191387076 0.6941463372 1.2959186554 0 -2.4333073989 0.6497518922 -1.3801403698 0 -3.0575847835 1.8127460935 -0.7600621176 0 -3.4515946531 1.5982561345 0.5104233958 0 2.2826905424 -2.0198510361 0.2086396884 0 1.6809747899 -1.0246004294 1.5255056017 0 0.7482197918 -0.8365750366 -1.3883868898 0 0.1613984088 0.1691561634 -0.0758483934 0 2.5230918333 1.0299478423 0.3611796919 0 3.1195220731 0.0394063828 -0.9605609019 0 -0.6780855567 -1.8903360051 1.1116215014 0 -0.1102646039 -2.8834883646 -0.2198617597 0 4.6573733441 -1.1525752518 0.624629731 0 4.0598963273 -0.1646334683 1.9484447549 0 -2.5249764352 -2.4889680542 -0.4485343376 0 -1.6548279745 -1.7558036226 -1.796734288 0 5.4932476414 0.9085170914 -0.5350170229 0 4.89693929 1.8952712517 0.7887339167 0 7.3514145875 1.4692558875 1.0482101281 0 6.463650017 0.7178926468 2.3801705479 0 7.0641521141 -0.2754692885 1.0467839128 0 -3.1718941136 2.7443742826 -1.295441757 0 -3.9368011009 2.2867074593 1.1892360828 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H19NOS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1123,-.0132,1.0563;-1.9618,.5614,-2.5231;-2.4399,-.4007,-.4782;1.8774,-1.0273,.4452;.5597,-.8258,-.308;2.9284,.0383,.1205;-.4899,-1.8864,.0311;4.2507,-.1616,.8669;-1.8122,-1.7053,-.7182;5.3022,.9051,.5454;6.6191,.6941,1.2959;-2.4333,.6498,-1.3801;-3.0576,1.8127,-.7601;-3.4516,1.5983,.5104;2.2827,-2.0199,.2086;1.681,-1.0246,1.5255;.7482,-.8366,-1.3884;.1614,.1692,-.0758;2.5231,1.0299,.3612;3.1195,.0394,-.9606;-.6781,-1.8903,1.1116;-.1103,-2.8835,-.2199;4.6574,-1.1526,.6246;4.0599,-.1646,1.9484;-2.525,-2.489,-.4485;-1.6548,-1.7558,-1.7967;5.4932,.9085,-.535;4.8969,1.8953,.7887;7.3514,1.4693,1.0482;6.4637,.7179,2.3802;7.0642,-.2755,1.0468;-3.1719,2.7444,-1.2954;-3.9368,2.2867,1.1892; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone #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 octhilinone CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 430 A 430 670 444 58 58 977.9625667883 33 33 33 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 -0.0293790249 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.803443 0.000000 1.719605 2.309962 0.000000 5.128263 5.106308 4.459190 0.000000 4.000665 3.631637 3.034335 1.531121 0.000000 6.113015 5.583628 5.419434 1.531560 2.557596 0.000000 3.381825 3.831733 2.503806 2.552160 1.530196 3.923955 0.000000 7.366935 7.114050 6.828641 2.561193 3.930002 1.531447 5.113347 0.000000 2.775262 2.901404 1.467465 3.927619 2.562734 5.120275 1.530584 6.453973 0.000000 8.479892 7.893035 7.917906 3.933628 5.120126 2.562532 6.450197 1.531931 7.682799 0.000000 9.760066 9.393346 9.295820 5.115769 6.449772 3.928462 7.667915 2.554589 8.994498 1.530349 0.000000 2.614722 1.239591 1.384564 4.972596 3.504959 5.601272 3.492913 7.098116 2.523935 7.975680 9.439812 0.000000 2.576104 2.423865 2.315271 5.820031 4.500105 6.305276 4.571924 7.743123 3.732208 8.509677 9.955767 1.458347 0.000000 1.734926 3.535128 2.448865 5.941055 4.757769 6.579529 4.598267 7.908821 3.887226 8.781290 10.141700 2.347509 1.347362 0.000000 5.818167 5.669295 5.039450 1.097889 2.159035 2.158915 2.781454 2.785564 4.210213 4.217360 5.229985 5.647268 6.644225 6.787032 0.000000 4.921241 5.672434 4.624461 1.098016 2.158389 2.158686 2.772805 2.789626 4.207080 4.218714 5.233762 5.307876 5.977316 5.852609 1.756907 0.000000 4.643062 3.253620 3.344006 2.161832 1.096728 2.792084 2.156373 4.220082 2.785594 5.245182 6.634478 3.511602 4.679513 5.212708 2.511023 3.065315 0.000000 3.468741 3.263578 2.693207 2.155857 1.096566 2.777087 2.158882 4.209569 2.796631 5.230261 6.622671 2.943577 3.678504 3.929346 3.061465 2.509682 1.754597 0.000000 5.773140 5.352840 5.232839 2.157837 2.783245 1.097950 4.206165 2.158738 5.238427 2.788031 4.214748 5.267128 5.745773 6.003510 3.063060 2.507187 3.113689 2.551382 0.000000 6.550281 5.341697 5.597624 2.157986 2.779746 1.097867 4.209490 2.158579 5.236835 2.789550 4.215175 5.602007 6.429742 6.911829 2.511545 3.063014 2.563875 3.090315 1.756104 0.000000 3.074417 4.568399 2.801868 2.778397 2.163524 4.208214 1.096779 5.228889 2.160675 6.625623 7.743578 3.967585 4.783099 4.497118 3.098120 2.546756 3.065094 2.521176 4.397585 4.737053 0.000000 4.345022 4.538759 3.414375 2.799747 2.165826 4.229268 1.096064 5.254291 2.129077 6.650851 7.770581 4.384810 5.570739 5.637716 2.579868 3.116137 2.508446 3.068090 4.752595 4.418537 1.755454 0.000000 7.864630 7.527235 7.221679 2.788562 4.215155 2.159070 5.233061 1.098216 6.630515 2.157770 2.776605 7.585858 8.380399 8.563614 2.562096 3.112379 4.408353 4.738294 3.063980 2.509708 5.408195 5.141945 0.000000 7.229067 7.535430 6.942020 2.786964 4.216651 2.159303 5.228859 1.098279 6.630665 2.157784 2.777231 7.341961 7.867946 7.848451 3.102775 2.564700 4.749016 4.405390 2.511614 3.064025 5.111438 5.429914 1.756557 0.000000 2.956135 3.731732 2.090178 4.724007 3.507308 6.037460 2.175962 7.283997 1.093124 8.589090 9.838200 3.275341 4.345741 4.299258 4.874998 4.871471 3.785174 3.797516 6.206561 6.206063 2.490673 2.457391 7.384022 7.382993 0.000000 3.646993 2.447702 2.047193 4.246613 2.825833 5.282168 2.171449 6.671690 1.091162 7.808108 9.166531 2.562475 3.972023 4.449839 4.426658 4.764401 2.605066 3.156833 5.465530 5.168789 3.070938 2.478684 6.787545 7.015430 1.764180 0.000000 8.799857 7.723376 8.040645 4.216934 5.234418 2.786611 6.627948 2.157405 7.761111 1.097223 2.160072 7.975680 8.601454 9.032103 4.408633 4.745116 5.127268 5.402417 3.104793 2.563399 6.973546 6.773328 2.508300 3.061655 8.708749 7.732110 0.000000 8.237841 7.732383 7.791395 4.216281 5.236278 2.787408 6.625147 2.157429 7.761901 1.097251 2.160071 7.745182 8.104322 8.358450 4.743310 4.405782 5.423533 5.113934 2.562565 3.108614 6.746553 6.994705 3.061648 2.507744 8.708457 7.933514 1.755444 0.000000 10.568224 10.015703 10.084465 6.046582 7.296155 4.740333 8.589562 3.508143 9.857451 2.184097 1.094706 10.114804 10.570483 10.817156 6.210532 6.212972 7.406487 7.392571 4.896703 4.897810 8.704238 8.731039 3.783025 3.783399 10.744807 9.980337 2.504760 2.504649 0.000000 9.694648 9.749603 9.417786 5.274788 6.668277 4.250338 7.787926 2.821484 9.163017 2.179488 1.095602 9.659215 10.085320 10.128330 5.448964 5.161465 7.020295 6.786127 4.438660 4.775356 7.708207 7.933881 3.137389 2.596781 9.953941 9.459143 3.078366 2.524574 1.768274 0.000000 10.179844 9.742283 9.626426 5.275361 6.666797 4.249763 7.790377 2.821502 9.162354 2.179310 1.095564 9.846204 10.491658 10.694833 5.158268 5.456095 6.792341 7.007568 4.774452 4.437193 7.909124 7.738114 2.596173 3.138603 9.954242 9.289650 2.524214 3.078233 1.768216 1.767849 0.000000 3.624716 2.781555 3.330974 6.538419 5.257929 6.822151 5.513320 8.259248 4.688455 8.864681 10.333582 2.222640 1.080569 2.157074 7.396796 6.761158 5.310285 4.385202 6.173858 6.856451 5.787363 6.496406 8.953788 8.442980 5.340752 4.775394 8.890067 8.376803 10.856273 10.510017 10.926212 0.000000 2.446870 4.545234 3.499074 6.733597 5.669919 7.302657 5.535072 8.551800 4.907976 9.363918 10.675931 3.397324 2.190302 1.081747 7.628243 6.529720 6.192613 4.783273 6.632898 7.711270 5.298391 6.584745 9.274011 8.398371 5.242387 5.519539 9.684951 8.851474 11.318654 10.585315 11.296283 2.639728 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0913,.0406,-1.4707;-2.4454,-.606,2.2214;-2.6349,.3961,.1487;1.7703,1.0145,-.161;.361,.8068,.4002;2.7634,-.063,.2847;-.6286,1.8795,-.0598;4.1763,.1429,-.269;-2.0419,1.6924,.4972;5.1702,-.9355,.1736;6.5784,-.7185,-.3848;-2.7557,-.6708,1.023;-3.2926,-1.8186,.3012;-3.5075,-1.5786,-1.0071;2.1425,2.0002,.1477;1.7242,1.0326,-1.2579;.3993,.7968,1.4962;-.0048,-.1814,.0967;2.3917,-1.0477,-.028;2.804,-.0849,1.3816;-.6665,1.9043,-1.1556;-.2839,2.8696,.2597;4.549,1.1269,.0455;4.1359,.1668,-1.3663;-2.7084,2.4849,.1471;-2.0341,1.7222,1.5879;5.2109,-.9598,1.2698;4.799,-1.9187,-.1417;7.2672,-1.5022,-.0535;6.5734,-.7215,-1.4804;6.9881,.2438,-.0586;-3.4823,-2.7592,.7981;-3.897,-2.2518,-1.759; 1.1249130 0.1947857 0.1915068 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= 430 RedAO= T EigKep= 3.65D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 439 439 439 439 439 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.010656991463 -959.010656991 1 9.558253126404e+02 -4.205944176139e+03 1.313177921460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2407 292.37 0.0018 0.000 58 59 0.12377 58 60 0.69192 -958.854815387 2 Singlet-A 4.6384 267.30 0.1655 0.000 58 59 0.67794 58 60 -0.12433 3 Singlet-A 5.0408 245.96 0.0044 0.000 56 59 0.12451 57 59 0.68310 4 Singlet-A 5.6238 220.46 0.0016 0.000 55 60 -0.12095 56 59 0.13818 56 60 0.64012 57 60 -0.22162 5 Singlet-A 5.7381 216.07 0.0198 0.000 58 61 0.68146 58 62 0.10330 6 Singlet-A 5.7536 215.49 0.0302 0.000 56 59 0.44481 57 60 0.52414 7 Singlet-A 5.9542 208.23 0.1116 0.000 56 59 0.49399 56 60 -0.24080 57 59 -0.11752 57 60 -0.38423 8 Singlet-A 6.0792 203.95 0.0036 0.000 58 62 0.67245 58 66 0.15135 9 Singlet-A 6.2683 197.79 0.0010 0.000 58 64 0.67141 58 67 -0.14836 10 Singlet-A 6.3913 193.99 0.0048 0.000 58 63 0.53937 58 65 -0.41466 PT10216.700S 2022-07-19T18:09:59.000 -88.91357 -19.09594 -14.37622 -10.28220 -10.22725 -10.21098 -10.18816 -10.16592 -10.15598 -10.15511 -10.15437 -10.15280 -10.15258 -10.14909 -7.99767 -5.96253 -5.95717 -5.95141 -1.04583 -0.96834 -0.84109 -0.80333 -0.77971 -0.74985 -0.74471 -0.70226 -0.65437 -0.61535 -0.59867 -0.57402 -0.56910 -0.55480 -0.50611 -0.48062 -0.47327 -0.46756 -0.45124 -0.44304 -0.43399 -0.42557 -0.41798 -0.41137 -0.40159 -0.38629 -0.38143 -0.36620 -0.36375 -0.35380 -0.35035 -0.33542 -0.33057 -0.31924 -0.31897 -0.31407 -0.30471 -0.28218 -0.27657 -0.23350 -0.04571 -0.03224 0.00679 0.01694 0.01793 0.02337 0.02907 0.03111 0.03812 0.04381 0.04538 0.04883 0.05296 0.05696 0.06151 0.06617 0.06726 0.07389 0.07914 0.08094 0.08371 0.09029 0.09061 0.09935 0.09967 0.10572 0.10938 0.11399 0.11808 0.12645 0.12906 0.13289 0.13765 0.13897 0.14309 0.14892 0.15241 0.15732 0.16321 0.16503 0.16984 0.17510 0.17921 0.18384 0.18738 0.18885 0.19214 0.19296 0.19581 0.20121 0.20642 0.21138 0.21209 0.21400 0.21826 0.21899 0.22454 0.22695 0.23241 0.23396 0.24160 0.24554 0.24780 0.25358 0.25619 0.25832 0.26078 0.26413 0.26895 0.27866 0.28127 0.28579 0.28924 0.29964 0.30260 0.30850 0.31146 0.31777 0.32180 0.32894 0.33328 0.33357 0.33945 0.34596 0.35007 0.35830 0.36728 0.37251 0.37643 0.39350 0.40409 0.41354 0.41712 0.42424 0.42984 0.43494 0.45137 0.45369 0.48175 0.48783 0.49616 0.50469 0.52468 0.52850 0.53908 0.54840 0.55824 0.56693 0.58228 0.58691 0.59358 0.60740 0.61192 0.61559 0.62855 0.63611 0.64016 0.64921 0.65259 0.66453 0.66895 0.67182 0.67549 0.68251 0.68679 0.68953 0.69176 0.70181 0.70239 0.71042 0.71377 0.72383 0.72741 0.72980 0.74184 0.74681 0.75126 0.76109 0.76303 0.77377 0.77802 0.78399 0.78899 0.79789 0.80126 0.80986 0.81440 0.82253 0.84820 0.86586 0.87874 0.89974 0.91374 0.93519 0.96048 0.96614 0.97270 0.98142 0.99316 1.00594 1.01631 1.01978 1.02877 1.04925 1.05065 1.07483 1.10442 1.12007 1.12907 1.15108 1.18832 1.20148 1.21670 1.23164 1.24622 1.26068 1.26372 1.27077 1.27999 1.28490 1.30031 1.30901 1.34929 1.36050 1.36349 1.40994 1.46385 1.47003 1.47415 1.48220 1.48934 1.51652 1.53735 1.54356 1.55957 1.56835 1.56889 1.57685 1.58127 1.58925 1.59541 1.61223 1.61297 1.62052 1.62296 1.62918 1.64339 1.64659 1.65820 1.67887 1.68342 1.68541 1.69891 1.70597 1.71273 1.72111 1.72800 1.73502 1.74520 1.74904 1.75247 1.76303 1.77072 1.78512 1.79020 1.81704 1.83550 1.84053 1.85815 1.86521 1.88691 1.88902 1.89924 1.90628 1.92241 1.93508 1.94032 1.95822 1.97667 2.01667 2.03020 2.05442 2.07187 2.08413 2.09237 2.12777 2.13095 2.14395 2.14899 2.16517 2.17430 2.20482 2.21294 2.23267 2.23915 2.24364 2.25817 2.28396 2.31118 2.32096 2.34397 2.34812 2.35688 2.37509 2.40505 2.41063 2.42138 2.43580 2.44587 2.45993 2.48927 2.50785 2.51766 2.52668 2.53168 2.54610 2.55962 2.56669 2.58034 2.60083 2.60843 2.61053 2.62419 2.64032 2.65323 2.66435 2.68069 2.69027 2.69487 2.69998 2.71637 2.72282 2.73600 2.74337 2.74433 2.75894 2.76990 2.77322 2.78258 2.79167 2.81202 2.81393 2.81915 2.83162 2.87197 2.91462 2.92612 2.92790 2.93283 2.94173 2.95603 2.96376 2.98246 2.99886 3.02582 3.07598 3.10903 3.12889 3.16851 3.24271 3.27692 3.34121 3.35471 3.41384 3.43413 3.49337 3.50196 3.53302 3.65231 3.77753 3.78702 3.80191 3.81647 3.81852 3.82868 3.84436 3.85030 3.86514 3.88234 3.93296 4.04096 4.07072 4.09189 4.13173 4.19128 4.21424 4.27510 4.34542 4.40287 4.43715 4.93666 5.09470 5.24532 5.77855 7.99039 17.27534 17.41844 17.45369 23.67719 23.86027 23.88390 23.88680 23.90094 23.91239 23.91432 23.93709 23.94422 23.98049 24.18744 35.48195 50.03967 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.179784 -0.500831 0.086489 -0.401339 0.060848 -0.030443 -0.152274 -0.344017 -0.740350 -0.252090 -0.656767 -0.036584 0.040008 -0.344454 0.153123 0.150486 0.161281 0.173251 0.146402 0.147841 0.171134 0.171588 0.144538 0.144088 0.202798 0.201924 0.142047 0.141589 0.144626 0.140179 0.140467 0.180752 0.233901 -0.00000 -0.5854 0.7899 -5.3385 5.4283 -93.3244 -86.0945 -104.8672 3.3010 15.9494 6.7251 1.4377 8.6675 -10.1052 3.3010 15.9494 6.7251 -50.3777 -4.7077 -39.0016 -36.3649 -21.1525 -37.2760 12.5096 3.9205 -1.8982 -15.8622 -6978.5643 -764.4627 -692.1126 100.8782 166.7893 47.1893 12.5307 111.5372 38.9087 -1166.5203 -1266.9873 -233.8794 65.1667 19.8029 5.8278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-07-19T00:00:00.000 0 Electronic spectrum octhilinone CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-959.010657 RMSD=5.718e-09 PG=C01 [X(C11H19N1O1S1)] 0 -3.1123095395 -0.013229371 1.05628851 0 -1.9617790594 0.5613859201 -2.5231357251 0 -2.4398862356 -0.4007340482 -0.4782239177 0 1.877410824 -1.0273066595 0.4452075025 0 0.559706916 -0.8257795083 -0.3080355796 0 2.9284419993 0.038341601 0.1205487937 0 -0.4898808703 -1.8863640935 0.0311179523 0 4.2506952751 -0.1616106464 0.8668701097 0 -1.8121824565 -1.7052926434 -0.7181601141 0 5.3022220738 0.9050616543 0.5454439755 0 6.6191387076 0.6941463372 1.2959186554 0 -2.4333073989 0.6497518922 -1.3801403698 0 -3.0575847835 1.8127460935 -0.7600621176 0 -3.4515946531 1.5982561345 0.5104233958 0 2.2826905424 -2.0198510361 0.2086396884 0 1.6809747899 -1.0246004294 1.5255056017 0 0.7482197918 -0.8365750366 -1.3883868898 0 0.1613984088 0.1691561634 -0.0758483934 0 2.5230918333 1.0299478423 0.3611796919 0 3.1195220731 0.0394063828 -0.9605609019 0 -0.6780855567 -1.8903360051 1.1116215014 0 -0.1102646039 -2.8834883646 -0.2198617597 0 4.6573733441 -1.1525752518 0.624629731 0 4.0598963273 -0.1646334683 1.9484447549 0 -2.5249764352 -2.4889680542 -0.4485343376 0 -1.6548279745 -1.7558036226 -1.796734288 0 5.4932476414 0.9085170914 -0.5350170229 0 4.89693929 1.8952712517 0.7887339167 0 7.3514145875 1.4692558875 1.0482101281 0 6.463650017 0.7178926468 2.3801705479 0 7.0641521141 -0.2754692885 1.0467839128 0 -3.1718941136 2.7443742826 -1.295441757 0 -3.9368011009 2.2867074593 1.1892360828 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H19NOS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1123,-.0132,1.0563;-1.9618,.5614,-2.5231;-2.4399,-.4007,-.4782;1.8774,-1.0273,.4452;.5597,-.8258,-.308;2.9284,.0383,.1205;-.4899,-1.8864,.0311;4.2507,-.1616,.8669;-1.8122,-1.7053,-.7182;5.3022,.9051,.5454;6.6191,.6941,1.2959;-2.4333,.6498,-1.3801;-3.0576,1.8127,-.7601;-3.4516,1.5983,.5104;2.2827,-2.0199,.2086;1.681,-1.0246,1.5255;.7482,-.8366,-1.3884;.1614,.1692,-.0758;2.5231,1.0299,.3612;3.1195,.0394,-.9606;-.6781,-1.8903,1.1116;-.1103,-2.8835,-.2199;4.6574,-1.1526,.6246;4.0599,-.1646,1.9484;-2.525,-2.489,-.4485;-1.6548,-1.7558,-1.7967;5.4932,.9085,-.535;4.8969,1.8953,.7887;7.3514,1.4693,1.0482;6.4637,.7179,2.3802;7.0642,-.2755,1.0468;-3.1719,2.7444,-1.2954;-3.9368,2.2867,1.1892; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone #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 octhilinone CONF17 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 809 A 725 A 725 1035 809 58 58 977.9625667883 33 33 33 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 -0.0293790249 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.803443 0.000000 1.719605 2.309962 0.000000 5.128263 5.106308 4.459190 0.000000 4.000665 3.631637 3.034335 1.531121 0.000000 6.113015 5.583628 5.419434 1.531560 2.557596 0.000000 3.381825 3.831733 2.503806 2.552160 1.530196 3.923955 0.000000 7.366935 7.114050 6.828641 2.561193 3.930002 1.531447 5.113347 0.000000 2.775262 2.901404 1.467465 3.927619 2.562734 5.120275 1.530584 6.453973 0.000000 8.479892 7.893035 7.917906 3.933628 5.120126 2.562532 6.450197 1.531931 7.682799 0.000000 9.760066 9.393346 9.295820 5.115769 6.449772 3.928462 7.667915 2.554589 8.994498 1.530349 0.000000 2.614722 1.239591 1.384564 4.972596 3.504959 5.601272 3.492913 7.098116 2.523935 7.975680 9.439812 0.000000 2.576104 2.423865 2.315271 5.820031 4.500105 6.305276 4.571924 7.743123 3.732208 8.509677 9.955767 1.458347 0.000000 1.734926 3.535128 2.448865 5.941055 4.757769 6.579529 4.598267 7.908821 3.887226 8.781290 10.141700 2.347509 1.347362 0.000000 5.818167 5.669295 5.039450 1.097889 2.159035 2.158915 2.781454 2.785564 4.210213 4.217360 5.229985 5.647268 6.644225 6.787032 0.000000 4.921241 5.672434 4.624461 1.098016 2.158389 2.158686 2.772805 2.789626 4.207080 4.218714 5.233762 5.307876 5.977316 5.852609 1.756907 0.000000 4.643062 3.253620 3.344006 2.161832 1.096728 2.792084 2.156373 4.220082 2.785594 5.245182 6.634478 3.511602 4.679513 5.212708 2.511023 3.065315 0.000000 3.468741 3.263578 2.693207 2.155857 1.096566 2.777087 2.158882 4.209569 2.796631 5.230261 6.622671 2.943577 3.678504 3.929346 3.061465 2.509682 1.754597 0.000000 5.773140 5.352840 5.232839 2.157837 2.783245 1.097950 4.206165 2.158738 5.238427 2.788031 4.214748 5.267128 5.745773 6.003510 3.063060 2.507187 3.113689 2.551382 0.000000 6.550281 5.341697 5.597624 2.157986 2.779746 1.097867 4.209490 2.158579 5.236835 2.789550 4.215175 5.602007 6.429742 6.911829 2.511545 3.063014 2.563875 3.090315 1.756104 0.000000 3.074417 4.568399 2.801868 2.778397 2.163524 4.208214 1.096779 5.228889 2.160675 6.625623 7.743578 3.967585 4.783099 4.497118 3.098120 2.546756 3.065094 2.521176 4.397585 4.737053 0.000000 4.345022 4.538759 3.414375 2.799747 2.165826 4.229268 1.096064 5.254291 2.129077 6.650851 7.770581 4.384810 5.570739 5.637716 2.579868 3.116137 2.508446 3.068090 4.752595 4.418537 1.755454 0.000000 7.864630 7.527235 7.221679 2.788562 4.215155 2.159070 5.233061 1.098216 6.630515 2.157770 2.776605 7.585858 8.380399 8.563614 2.562096 3.112379 4.408353 4.738294 3.063980 2.509708 5.408195 5.141945 0.000000 7.229067 7.535430 6.942020 2.786964 4.216651 2.159303 5.228859 1.098279 6.630665 2.157784 2.777231 7.341961 7.867946 7.848451 3.102775 2.564700 4.749016 4.405390 2.511614 3.064025 5.111438 5.429914 1.756557 0.000000 2.956135 3.731732 2.090178 4.724007 3.507308 6.037460 2.175962 7.283997 1.093124 8.589090 9.838200 3.275341 4.345741 4.299258 4.874998 4.871471 3.785174 3.797516 6.206561 6.206063 2.490673 2.457391 7.384022 7.382993 0.000000 3.646993 2.447702 2.047193 4.246613 2.825833 5.282168 2.171449 6.671690 1.091162 7.808108 9.166531 2.562475 3.972023 4.449839 4.426658 4.764401 2.605066 3.156833 5.465530 5.168789 3.070938 2.478684 6.787545 7.015430 1.764180 0.000000 8.799857 7.723376 8.040645 4.216934 5.234418 2.786611 6.627948 2.157405 7.761111 1.097223 2.160072 7.975680 8.601454 9.032103 4.408633 4.745116 5.127268 5.402417 3.104793 2.563399 6.973546 6.773328 2.508300 3.061655 8.708749 7.732110 0.000000 8.237841 7.732383 7.791395 4.216281 5.236278 2.787408 6.625147 2.157429 7.761901 1.097251 2.160071 7.745182 8.104322 8.358450 4.743310 4.405782 5.423533 5.113934 2.562565 3.108614 6.746553 6.994705 3.061648 2.507744 8.708457 7.933514 1.755444 0.000000 10.568224 10.015703 10.084465 6.046582 7.296155 4.740333 8.589562 3.508143 9.857451 2.184097 1.094706 10.114804 10.570483 10.817156 6.210532 6.212972 7.406487 7.392571 4.896703 4.897810 8.704238 8.731039 3.783025 3.783399 10.744807 9.980337 2.504760 2.504649 0.000000 9.694648 9.749603 9.417786 5.274788 6.668277 4.250338 7.787926 2.821484 9.163017 2.179488 1.095602 9.659215 10.085320 10.128330 5.448964 5.161465 7.020295 6.786127 4.438660 4.775356 7.708207 7.933881 3.137389 2.596781 9.953941 9.459143 3.078366 2.524574 1.768274 0.000000 10.179844 9.742283 9.626426 5.275361 6.666797 4.249763 7.790377 2.821502 9.162354 2.179310 1.095564 9.846204 10.491658 10.694833 5.158268 5.456095 6.792341 7.007568 4.774452 4.437193 7.909124 7.738114 2.596173 3.138603 9.954242 9.289650 2.524214 3.078233 1.768216 1.767849 0.000000 3.624716 2.781555 3.330974 6.538419 5.257929 6.822151 5.513320 8.259248 4.688455 8.864681 10.333582 2.222640 1.080569 2.157074 7.396796 6.761158 5.310285 4.385202 6.173858 6.856451 5.787363 6.496406 8.953788 8.442980 5.340752 4.775394 8.890067 8.376803 10.856273 10.510017 10.926212 0.000000 2.446870 4.545234 3.499074 6.733597 5.669919 7.302657 5.535072 8.551800 4.907976 9.363918 10.675931 3.397324 2.190302 1.081747 7.628243 6.529720 6.192613 4.783273 6.632898 7.711270 5.298391 6.584745 9.274011 8.398371 5.242387 5.519539 9.684951 8.851474 11.318654 10.585315 11.296283 2.639728 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0913,.0406,-1.4707;-2.4454,-.606,2.2214;-2.6349,.3961,.1487;1.7703,1.0145,-.161;.361,.8068,.4002;2.7634,-.063,.2847;-.6286,1.8795,-.0598;4.1763,.1429,-.269;-2.0419,1.6924,.4972;5.1702,-.9355,.1736;6.5784,-.7185,-.3848;-2.7557,-.6708,1.023;-3.2926,-1.8186,.3012;-3.5075,-1.5786,-1.0071;2.1425,2.0002,.1477;1.7242,1.0326,-1.2579;.3993,.7968,1.4962;-.0048,-.1814,.0967;2.3917,-1.0477,-.028;2.804,-.0849,1.3816;-.6665,1.9043,-1.1556;-.2839,2.8696,.2597;4.549,1.1269,.0455;4.1359,.1668,-1.3663;-2.7084,2.4849,.1471;-2.0341,1.7222,1.5879;5.2109,-.9598,1.2698;4.799,-1.9187,-.1417;7.2672,-1.5022,-.0535;6.5734,-.7215,-1.4804;6.9881,.2438,-.0586;-3.4823,-2.7592,.7981;-3.897,-2.2518,-1.759; 1.1249130 0.1947857 0.1915068 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= 725 RedAO= T EigKep= 2.58D-06 NBF= 725 NBsUse= 725 1.00D-06 EigRej= -1.00D+00 NBFU= 725 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= 793 792 792 792 793 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.015369875150 -959.056439115237 -0.041069240087 -959.056381372931 0.000057742306 -959.056714335278 -0.000332962347 -959.056757831729 -0.000043496451 -959.056761387160 -0.000003555431 -959.056761804860 -0.000000417700 -959.056761840404 -0.000000035544 -959.056761844514 -0.000000004110 -959.056761844697 -0.000000000183 -959.056761844733 -0.000000000037 -959.056761845 11 9.556461965894e+02 -4.206033151447e+03 1.313399907965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773543939 LenY= 3772888649 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. PT9481.400S 2022-07-19T18:19:54.000 -88.91080 -19.09485 -14.37484 -10.27905 -10.22462 -10.20915 -10.18620 -10.16488 -10.15521 -10.15429 -10.15361 -10.15199 -10.15178 -10.14805 -7.99318 -5.95775 -5.95273 -5.94786 -1.04197 -0.96374 -0.83787 -0.80254 -0.77878 -0.74593 -0.74346 -0.70116 -0.65329 -0.61369 -0.59682 -0.57335 -0.56864 -0.55309 -0.50406 -0.47987 -0.47229 -0.46660 -0.45009 -0.44163 -0.43249 -0.42458 -0.41731 -0.41074 -0.40082 -0.38559 -0.37899 -0.36567 -0.36323 -0.35331 -0.34929 -0.33519 -0.33031 -0.31916 -0.31882 -0.31413 -0.30423 -0.28147 -0.27570 -0.23251 -0.04572 -0.03429 0.00573 0.01527 0.01687 0.02199 0.02797 0.02979 0.03610 0.04135 0.04362 0.04703 0.05115 0.05446 0.05999 0.06454 0.06548 0.07155 0.07779 0.07924 0.08158 0.08764 0.08807 0.09626 0.09754 0.10342 0.10671 0.11109 0.11457 0.12375 0.12648 0.13063 0.13439 0.13620 0.13940 0.14590 0.14887 0.15314 0.16006 0.16163 0.16624 0.16991 0.17478 0.17832 0.18206 0.18501 0.18646 0.18833 0.19145 0.19506 0.20097 0.20534 0.20622 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1.77629 1.79405 1.80171 1.82086 1.83412 1.84172 1.85452 1.86669 1.87039 1.88400 1.88926 1.89457 1.90508 1.91816 1.92473 1.92851 1.94083 1.95648 1.96417 1.97471 1.99026 1.99629 2.01580 2.02315 2.03715 2.04859 2.05456 2.06849 2.09460 2.09790 2.10659 2.11720 2.11963 2.13503 2.14163 2.15339 2.17026 2.18687 2.19784 2.21078 2.22055 2.23419 2.26224 2.26728 2.28731 2.30977 2.31388 2.32661 2.37324 2.37872 2.39314 2.40382 2.42216 2.44323 2.45443 2.49277 2.51134 2.51872 2.53111 2.54902 2.59815 2.62356 2.66644 2.67100 2.71178 2.72575 2.72943 2.73689 2.76042 2.78313 2.80751 2.80973 2.81638 2.83218 2.85175 2.86260 2.87372 2.88198 2.89972 2.90589 2.90914 2.92486 2.94304 2.94810 2.95944 2.96623 2.97322 2.98947 3.00933 3.01135 3.02113 3.03615 3.04168 3.06085 3.06680 3.08674 3.08824 3.09334 3.10168 3.10860 3.12205 3.13281 3.14475 3.15319 3.16227 3.17395 3.18083 3.18959 3.20677 3.21084 3.21499 3.22640 3.23523 3.23684 3.24920 3.25439 3.26544 3.26916 3.27674 3.28500 3.29408 3.30310 3.30937 3.31432 3.32463 3.33855 3.35134 3.36185 3.36818 3.37307 3.41504 3.42224 3.43374 3.44068 3.44629 3.45978 3.50247 3.52306 3.53104 3.54220 3.56282 3.56825 3.57280 3.59482 3.60703 3.62808 3.64898 3.65366 3.67030 3.67922 3.68353 3.70212 3.70642 3.72390 3.72572 3.75025 3.76284 3.80794 3.82968 3.85998 3.86691 3.87996 3.89509 3.90094 3.91096 3.91795 3.92538 3.96846 3.99296 3.99888 4.00869 4.03644 4.06316 4.08417 4.10399 4.11878 4.13100 4.14350 4.15912 4.16883 4.18602 4.20623 4.21364 4.22347 4.23116 4.24147 4.26058 4.27274 4.27860 4.28824 4.29567 4.31190 4.31600 4.32625 4.33295 4.34053 4.36516 4.38007 4.39914 4.42420 4.42870 4.43202 4.45478 4.46554 4.47080 4.48446 4.48871 4.49926 4.51156 4.51456 4.52555 4.52880 4.55082 4.56304 4.56981 4.57916 4.61129 4.61470 4.62191 4.63341 4.63747 4.65711 4.67283 4.68839 4.69972 4.71259 4.74123 4.74753 4.77957 4.79001 4.80779 4.81436 4.83192 4.85174 4.86921 4.87476 4.89120 4.89846 4.91936 4.92223 4.93371 4.99016 5.01494 5.09572 5.12208 5.13861 5.19637 5.23418 5.25653 5.34116 5.36062 5.39661 5.41967 5.44422 5.48070 5.51647 5.55541 5.56158 5.57184 5.58727 5.59195 5.59980 5.63453 5.66838 5.69490 5.73098 5.76070 5.77651 5.79231 5.79790 5.83397 5.84845 5.85752 5.86815 5.87107 5.89379 6.04249 6.18213 6.28268 6.77962 6.85367 7.08495 7.12979 7.15322 7.17164 7.17609 7.17921 7.20550 7.21530 7.25398 7.26515 7.28074 7.32626 7.34087 7.35006 7.37306 7.38762 7.39066 7.41793 7.43171 7.47327 7.48350 7.54147 7.61038 7.63394 7.65136 7.67718 7.69489 7.72898 7.76960 7.82347 7.84395 7.86929 7.87353 7.88358 7.96197 7.97101 8.01408 8.06543 8.08320 8.11669 8.13894 8.17019 8.19347 8.22521 8.24046 8.28158 8.34066 8.35052 8.40709 8.42910 8.48131 8.51392 8.63353 8.66189 8.75025 8.78640 10.33784 10.58660 10.66828 11.09653 11.20130 14.41798 14.45852 14.67266 14.82535 15.08268 17.37855 17.82881 17.92023 24.18876 24.23135 24.30024 24.36165 24.42882 24.48843 24.53031 24.55250 24.55531 25.16168 25.63550 36.01795 50.42525 189.61580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.097988 -0.897978 -0.431253 -0.327192 -0.427502 -0.246248 -0.001539 -0.359953 -0.129558 -0.131353 -0.593703 0.884875 0.002612 -0.297100 0.156868 0.157102 0.166537 0.173850 0.154024 0.155572 0.167879 0.154392 0.154272 0.154168 0.164754 0.179613 0.147460 0.147076 0.145079 0.153950 0.154094 0.175382 0.191809 -0.00000 -0.5711 0.7811 -5.2039 5.2931 -93.2570 -85.9091 -104.5938 3.2684 15.5631 6.6174 1.3296 8.6775 -10.0072 3.2684 15.5631 6.6174 -53.0564 -4.9800 -37.9213 -36.4031 -20.7830 -35.5965 12.5456 3.9858 -1.9626 -15.6026 -6974.3080 -764.5724 -690.2529 101.9705 163.2456 47.3511 12.6955 108.5160 37.9287 -1164.3240 -1265.7348 -233.6581 64.2379 19.9362 5.4183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-07-19T00:00:00.000 0 Single Point octhilinone CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-959.0567618 RMSD=4.233e-09 Dipole=-0.5055291,-0.2678181,2.0023501 Quadrupole=3.9423317,6.6494781,-10.5918099,-3.2497905,-9.9033642,4.2848282 PG=C01 [X(C11H19N1O1S1)] 0 -3.1123095395 -0.013229371 1.05628851 0 -1.9617790594 0.5613859201 -2.5231357251 0 -2.4398862356 -0.4007340482 -0.4782239177 0 1.877410824 -1.0273066595 0.4452075025 0 0.559706916 -0.8257795083 -0.3080355796 0 2.9284419993 0.038341601 0.1205487937 0 -0.4898808703 -1.8863640935 0.0311179523 0 4.2506952751 -0.1616106464 0.8668701097 0 -1.8121824565 -1.7052926434 -0.7181601141 0 5.3022220738 0.9050616543 0.5454439755 0 6.6191387076 0.6941463372 1.2959186554 0 -2.4333073989 0.6497518922 -1.3801403698 0 -3.0575847835 1.8127460935 -0.7600621176 0 -3.4515946531 1.5982561345 0.5104233958 0 2.2826905424 -2.0198510361 0.2086396884 0 1.6809747899 -1.0246004294 1.5255056017 0 0.7482197918 -0.8365750366 -1.3883868898 0 0.1613984088 0.1691561634 -0.0758483934 0 2.5230918333 1.0299478423 0.3611796919 0 3.1195220731 0.0394063828 -0.9605609019 0 -0.6780855567 -1.8903360051 1.1116215014 0 -0.1102646039 -2.8834883646 -0.2198617597 0 4.6573733441 -1.1525752518 0.624629731 0 4.0598963273 -0.1646334683 1.9484447549 0 -2.5249764352 -2.4889680542 -0.4485343376 0 -1.6548279745 -1.7558036226 -1.796734288 0 5.4932476414 0.9085170914 -0.5350170229 0 4.89693929 1.8952712517 0.7887339167 0 7.3514145875 1.4692558875 1.0482101281 0 6.463650017 0.7178926468 2.3801705479 0 7.0641521141 -0.2754692885 1.0467839128 0 -3.1718941136 2.7443742826 -1.295441757 0 -3.9368011009 2.2867074593 1.1892360828