Gaussian 16 GINC-HAMILTON23 APULGAR Optimization metominostrobin_Z CONF30 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H16N2O3)] C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1648,-1.2526,-.5836;.3038,3.5758,-.3652;.1856,1.0254,-2.6172;1.7525,1.0728,-.9886;-.6489,2.7145,.0682;-1.5986,.5756,-.086;-1.3718,-.7997,-.1309;-2.8629,1.0159,.3181;-.5467,1.547,-.4297;-2.3578,-1.708,.2276;-3.8484,.1186,.6838;-3.5958,-1.2476,.6402;.6964,-1.8846,.2653;.5091,1.1847,-1.4496;1.7357,-2.586,-.3357;.5876,-1.8293,1.6488;2.6641,-3.2427,.4554;1.5242,-2.4995,2.4266;2.5623,-3.2081,1.8408;2.8602,.7042,-1.8373;.1264,4.8461,.237;-3.0701,2.0775,.3377;-2.1522,-2.7701,.1788;-4.8196,.4831,.9909;-4.3663,-1.9552,.9166;1.8088,-2.6186,-1.4157;-.2107,-1.2785,2.1292;3.4688,-3.7909,-.0175;1.4352,-2.4601,3.5048;1.9268,1.2243,-.0079;3.2841,-3.7293,2.4556;2.6252,-.1741,-2.4382;3.7134,.467,-1.2079;3.144,1.5148,-2.5108;.2364,4.7983,1.3227;-.8471,5.2764,-.0089;.9089,5.4843,-.1698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500038/Gau-3963822.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500038/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metominostrobin_Z CONF30 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3663 1.3645 1.3555 1.4169 1.222 1.3308 1.4433 1.0076 1.2733 1.3946 1.3985 1.4725 1.3877 1.382 1.0818 1.5121 1.3837 1.083 1.39 1.0819 1.0821 1.3904 1.3888 1.3852 1.083 1.3898 1.0824 1.3896 1.0825 1.3867 1.0825 1.082 1.0899 1.0865 1.0914 1.0923 1.0924 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.3313 110.2291 122.329 119.0955 118.552 113.6516 117.831 121.7922 120.3704 118.7651 119.7621 121.4328 121.1091 119.1633 119.7267 117.1453 122.6506 119.8793 119.671 119.691 120.6377 120.0175 119.7628 120.2146 119.9296 119.7166 120.35 115.8824 123.4932 120.6118 124.5717 119.3967 116.0294 119.5524 119.7813 120.6653 119.0493 121.3467 119.6039 120.5615 119.2636 120.1736 120.959 118.9823 120.0586 119.2613 120.3783 120.3603 111.3801 108.5282 111.8861 108.2275 108.3257 108.3861 111.7508 111.6586 106.0679 109.3136 108.9425 108.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 113.0661 -69.1993 165.0503 -16.2393 -179.7065 62.4648 -60.3263 -178.9395 -1.9416 178.6132 179.8472 0.4019 -48.6633 -167.7071 72.7462 129.5572 10.5134 -109.0332 -175.7603 -2.3227 176.9295 -0.7656 -3.9888 178.3161 1.1194 -178.5262 -177.976 2.3784 -155.7266 30.6449 23.3322 -150.2962 -177.6974 2.1174 -0.0249 179.7899 -0.6839 -179.8632 178.9597 -0.2196 -106.3899 73.0857 66.8746 -113.6498 0.4886 179.7863 -179.3245 -0.0267 -0.1392 -179.4325 179.0363 -0.257 179.2206 -1.1257 0.4702 -179.8761 -179.4301 0.7164 -0.7782 179.3682 0.1565 179.738 -179.494 0.0874 0.4706 -179.6687 -179.6732 0.1875 -0.4593 179.4633 179.9632 -0.1143 0.1423 -179.7802 -179.7169 0.3605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 558 A 884 579 1668.5831914343 37 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= 558 RedAO= T EigKep= 1.18D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 7.94D-07 NBFU= 556 Berny optimization. local minimum Step number 56 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00370 0.00662 0.00761 0.01073 0.01482 0.01574 0.01625 0.01831 0.01997 0.02087 0.02191 0.02232 0.02234 0.02241 0.02245 0.02252 0.02259 0.02259 0.02266 0.02276 0.02290 0.02298 0.02309 0.02333 0.02605 0.02627 0.04204 0.04447 0.05357 0.07513 0.07746 0.10372 0.10799 0.14331 0.14958 0.15569 0.15771 0.15912 0.15963 0.15994 0.16004 0.16005 0.16009 0.16020 0.16030 0.16111 0.16175 0.16365 0.16648 0.19390 0.21385 0.21913 0.21994 0.22146 0.22645 0.23460 0.24191 0.24608 0.24725 0.25022 0.25389 0.27279 0.27695 0.31658 0.33166 0.33560 0.34532 0.34580 0.34676 0.34936 0.35038 0.35289 0.35629 0.35647 0.35693 0.35721 0.35752 0.35763 0.35786 0.35872 0.36042 0.38387 0.39452 0.40360 0.42030 0.42961 0.43144 0.43381 0.45357 0.45997 0.46604 0.47192 0.47386 0.47639 0.47901 0.48274 0.48595 0.51243 0.53373 0.55774 0.60796 0.65913 0.79396 0.89963 -4.11485217e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.62617 2.61636 2.62948 2.71337 2.33368 2.52317 2.75111 1.90829 2.42343 2.64971 2.64872 2.79739 2.62409 2.62912 2.04699 2.87576 2.63265 2.04766 2.63657 2.04839 2.04854 2.63732 2.63337 2.62812 2.04742 2.63974 2.04546 2.64144 2.04955 2.63252 2.04959 2.04847 2.06401 2.05803 2.06657 2.06639 2.06632 2.06049 2.08614 1.91266 2.13399 2.07021 2.07857 1.98419 2.06049 2.11149 2.11118 2.09487 2.06676 2.12099 2.10895 2.07356 2.10049 2.04233 2.18021 2.05642 2.08667 2.07453 2.12197 2.09582 2.08963 2.09765 2.09344 2.08975 2.09999 2.01677 2.15568 2.11067 2.16850 2.07516 2.03942 2.08421 2.07848 2.12046 2.07595 2.10627 2.10095 2.10286 2.08330 2.09702 2.10891 2.07712 2.09715 2.08375 2.09965 2.09978 1.92596 1.89291 1.93801 1.90697 1.89412 1.90563 1.93136 1.93096 1.83611 1.92424 1.91995 1.91952 1.43818 -1.73878 -3.09468 0.03443 3.12929 1.07077 -1.06722 -3.13946 -0.04691 3.07851 3.12609 -0.03168 -0.88636 -2.97464 1.21468 2.22368 0.13541 -1.95846 -3.08525 -0.04475 3.10924 0.00414 -0.04072 3.13736 -0.00131 -3.12250 -3.13453 0.02746 -2.44516 0.79014 0.68782 -2.36007 -3.10749 0.03983 -0.00182 -3.13768 -0.00380 -3.13090 3.11708 -0.01002 -2.09072 1.06614 0.94903 -2.17729 -0.00340 3.13557 3.13231 -0.01191 0.00619 -3.13277 3.13322 -0.00574 3.12620 -0.00618 -0.00326 -3.13564 -3.12401 0.01443 0.00446 -3.14029 -0.00140 -3.13999 3.13075 -0.00785 -0.00103 3.14079 -3.13948 0.00235 0.00474 -3.13981 -3.13987 -0.00124 -0.00352 3.14104 3.13784 -0.00079 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 2.62616 2.61636 2.62949 2.71338 2.33368 2.52317 2.75111 1.90828 2.42343 2.64971 2.64871 2.79739 2.62410 2.62912 2.04699 2.87575 2.63265 2.04766 2.63657 2.04839 2.04854 2.63732 2.63336 2.62812 2.04742 2.63974 2.04546 2.64145 2.04955 2.63252 2.04959 2.04847 2.06401 2.05803 2.06658 2.06639 2.06633 2.06049 2.08616 1.91265 2.13398 2.07022 2.07857 1.98421 2.06050 2.11149 2.11116 2.09489 2.06676 2.12097 2.10895 2.07355 2.10050 2.04233 2.18023 2.05641 2.08668 2.07452 2.12197 2.09581 2.08963 2.09765 2.09344 2.08974 2.10000 2.01677 2.15567 2.11068 2.16849 2.07513 2.03945 2.08420 2.07848 2.12046 2.07595 2.10627 2.10096 2.10286 2.08330 2.09702 2.10891 2.07713 2.09715 2.08375 2.09965 2.09978 1.92594 1.89291 1.93801 1.90698 1.89412 1.90564 1.93136 1.93096 1.83610 1.92424 1.91995 1.91953 1.43807 -1.73893 -3.09459 0.03451 3.12915 1.07072 -1.06727 -3.13951 -0.04688 3.07852 3.12606 -0.03173 -0.88623 -2.97451 1.21480 2.22387 0.13559 -1.95829 -3.08527 -0.04474 3.10921 0.00415 -0.04074 3.13739 -0.00133 -3.12251 -3.13457 0.02744 -2.44505 0.79022 0.68794 -2.35997 -3.10744 0.03986 -0.00181 -3.13769 -0.00379 -3.13089 3.11708 -0.01002 -2.09088 1.06601 0.94891 -2.17739 -0.00341 3.13557 3.13231 -0.01190 0.00618 -3.13278 3.13322 -0.00574 3.12621 -0.00616 -0.00324 -3.13562 -3.12402 0.01443 0.00444 -3.14029 -0.00140 -3.13999 3.13075 -0.00784 -0.00103 3.14080 -3.13949 0.00234 0.00473 -3.13981 -3.13989 -0.00124 -0.00351 3.14104 3.13785 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000442 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.327303e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3897 1.3845 1.3915 1.4359 1.2349 1.3352 1.4558 1.0098 1.2824 1.4022 1.4016 1.4803 1.3886 1.3913 1.0832 1.5218 1.3931 1.0836 1.3952 1.084 1.084 1.3956 1.3935 1.3907 1.0834 1.3969 1.0824 1.3978 1.0846 1.3931 1.0846 1.084 1.0922 1.0891 1.0936 1.0935 1.0935 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.5273 109.5873 122.2687 118.6142 119.093 113.6859 118.0573 120.9795 120.9615 120.0274 118.4168 121.5237 120.8341 118.8064 120.3492 117.0171 124.9167 117.8243 119.5574 118.8616 121.5802 120.0814 119.7271 120.1863 119.9451 119.7339 120.3208 115.5522 123.5114 120.9325 124.2457 118.8977 116.8503 119.4163 119.0883 121.4932 118.9434 120.6806 120.3758 120.4852 119.3643 120.1503 120.8316 119.0105 120.1579 119.3901 120.3011 120.3085 110.3495 108.4555 111.0395 109.2615 108.5251 109.1846 110.6589 110.636 105.2011 110.2509 110.0048 109.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 82.4018 -99.6247 -177.3122 1.9724 179.2953 61.3508 -61.1474 -179.878 -2.6876 176.3858 179.1117 -1.8149 -50.7847 -170.4342 69.5958 127.4077 7.7582 -112.2118 -176.7718 -2.564 178.1465 0.2374 -2.3334 179.7576 -0.0751 -178.9063 -179.5953 1.5734 -140.0972 45.2719 39.409 -135.2219 -178.0458 2.2822 -0.1041 -179.776 -0.2179 -179.3876 178.5953 -0.5744 -119.7897 61.0852 54.3755 -124.7496 -0.1947 179.6552 179.4681 -0.6821 0.3544 -179.4946 179.5203 -0.3287 179.1178 -0.354 -0.1869 -179.6587 -178.9923 0.8268 0.2553 -179.9255 -0.0799 -179.9082 179.3788 -0.4495 -0.059 179.9541 -179.8788 0.1344 0.2717 -179.898 -179.9014 -0.0711 -0.2015 179.9682 179.7851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368281239 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1648,-1.2526,-.5836;.3038,3.5758,-.3652;.1856,1.0254,-2.6172;1.7525,1.0728,-.9886;-.6489,2.7145,.0682;-1.5986,.5756,-.086;-1.3718,-.7997,-.1309;-2.8629,1.0159,.3181;-.5467,1.547,-.4297;-2.3578,-1.7079,.2276;-3.8484,.1186,.6838;-3.5958,-1.2476,.6402;.6964,-1.8846,.2653;.5092,1.1847,-1.4496;1.7357,-2.586,-.3357;.5876,-1.8293,1.6488;2.6641,-3.2427,.4554;1.5242,-2.4995,2.4266;2.5623,-3.2081,1.8408;2.8602,.7042,-1.8373;.1264,4.8461,.237;-3.0701,2.0775,.3377;-2.1522,-2.7701,.1788;-4.8196,.4831,.9909;-4.3663,-1.9552,.9166;1.8088,-2.6186,-1.4157;-.2107,-1.2785,2.1292;3.4688,-3.7909,-.0175;1.4352,-2.4601,3.5048;1.9268,1.2243,-.0079;3.2841,-3.7293,2.4557;2.6252,-.1741,-2.4382;3.7134,.467,-1.2079;3.144,1.5148,-2.5108;.2364,4.7983,1.3227;-.8471,5.2764,-.0089;.9089,5.4843,-.1698; 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6.013896 4.145403 6.688358 5.713006 7.047745 6.135489 6.793897 5.403954 0.000000 4.556921 3.896292 4.268608 5.117576 2.674294 2.145028 3.384232 1.083221 2.704351 3.871056 2.152191 3.397994 5.260698 4.002152 6.506914 5.124721 7.456742 6.298337 7.373595 6.431858 4.444092 0.000000 2.587812 6.816453 5.184957 5.725302 5.636492 3.404771 2.134234 3.871252 4.642548 1.083573 3.406680 2.167038 3.373846 5.060365 4.388867 3.772185 5.479458 5.005819 5.747437 6.532571 7.908292 4.954273 0.000000 5.247560 6.264246 5.899477 6.959592 4.933192 3.407022 3.858510 2.146213 4.653028 3.397630 1.083962 2.154636 6.076392 5.824109 7.423787 5.889648 8.433130 7.133390 8.314802 8.189465 6.821450 2.476117 4.308151 0.000000 4.532165 7.421086 6.259943 7.201828 6.065644 3.893035 3.385470 3.398037 5.373334 2.148028 2.156124 1.084041 5.372346 6.229771 6.608587 5.365614 7.646949 6.614093 7.658241 8.237234 8.256228 4.296463 2.498340 2.487516 0.000000 2.537602 5.895182 4.299358 3.336974 5.564807 4.755144 3.925542 6.117925 4.584715 4.775158 6.700052 6.130963 2.142845 3.859647 1.083446 3.398682 2.163865 3.870255 3.411277 3.277005 7.173339 6.873478 4.586925 7.783938 6.896423 0.000000 2.719453 4.737984 5.149635 4.423240 3.716323 2.888702 2.543513 3.659922 3.355190 3.113502 4.074402 3.843890 2.157033 4.245761 3.408974 1.082411 3.877443 2.156865 3.406321 5.617484 5.498810 4.370736 3.509877 4.978510 4.636912 4.291202 0.000000 4.493318 6.781524 6.324757 4.628793 6.679879 6.435278 5.745716 7.765664 6.068471 6.570040 8.398888 7.874081 3.386940 5.565264 2.142373 3.879592 1.084577 3.395053 2.157088 4.534064 7.777083 8.435604 6.349792 9.456164 8.611484 2.488669 4.962003 0.000000 4.583618 5.786234 6.914502 5.450538 5.220607 5.189738 4.888207 6.001348 5.182691 5.465451 6.479811 6.241722 3.383186 5.823118 3.871610 2.144100 3.395871 1.084597 2.152931 6.422204 6.249070 6.537229 5.607217 7.301914 6.918294 4.954765 2.470272 4.296681 0.000000 3.418217 2.619296 3.155415 1.009821 2.884348 3.731030 4.045312 4.975847 2.550302 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6.792746 2.017820 5.438943 4.484072 3.220694 5.560548 6.676752 5.987116 4.248357 7.918738 7.343392 8.209491 6.648048 4.604995 7.142375 6.436946 7.413004 6.739265 7.223184 5.430368 1.090367 5.440336 8.777268 7.856809 9.258548 7.561097 6.355535 8.025099 6.886068 4.077766 7.710869 6.394338 5.657683 5.290638 1.788961 1.788668 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2856,1.3425,-1.0145;.6363,-2.9843,.9544;.7576,-1.4426,-2.3373;-1.0672,-1.7655,-1.0221;1.2453,-1.7345,1.0122;1.6871,.3167,-.0639;1.015,1.4525,-.5375;3.0111,.4675,.3707;1.0147,-1.0012,-.0143;1.6332,2.695,-.5843;3.6377,1.709,.3307;2.9507,2.8239,-.1504;-1.3426,1.3412,-.1202;.2092,-1.4339,-1.2308;-2.6076,1.168,-.6837;-1.1854,1.4853,1.2569;-3.7251,1.1354,.1435;-2.3178,1.4488,2.074;-3.5871,1.2727,1.5277;-1.9656,-2.1219,-2.1108;.9644,-3.7346,2.1338;3.5477,-.4054,.7222;1.0721,3.5447,-.9549;4.6655,1.8033,.6621;3.4379,3.7915,-.191;-2.6947,1.0533,-1.7575;-.2024,1.6205,1.6894;-4.7077,.9993,-.2951;-2.1966,1.5601,3.146;-1.425,-1.7412,-.0781;-4.46,1.2451,2.1698;-1.9304,-1.3636,-2.896;-2.9786,-2.1833,-1.7157;-1.6908,-3.0865,-2.5467;.5965,-3.2262,3.0293;2.0445,-3.89,2.2036;.4572,-4.6923,2.0137; 0.3429964 0.3054906 0.2263596 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= 576 576 576 576 576 MxSgAt= 37 MxSgA2= 37. 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= 558 RedAO= T EigKep= 1.06D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 5.72D-07 NBFU= 557 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= 578 577 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 -8.88469410e-01 -2.01003065e-01 2.21552502e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003793700 0.000047203 -0.011485376 0.015128328 0.007644690 -0.008424327 -0.004268011 -0.002147386 -0.017296920 0.003143664 -0.000111300 0.003180895 -0.012819662 -0.000625566 0.010959378 0.001163776 0.002436444 -0.000001652 -0.006680660 0.001027281 0.002665582 -0.003295120 0.004698314 0.000675299 -0.003052440 -0.010495845 -0.002865244 -0.000594305 -0.004944704 -0.000678092 -0.004078545 0.002113166 0.001405640 -0.003387706 -0.003663604 0.001378938 0.003876146 -0.003865440 0.002693866 0.000513069 0.002198915 0.011574674 0.001717656 -0.000795919 -0.004900277 -0.003198653 0.002729366 0.004047226 0.003664878 -0.002333921 -0.002529603 -0.000132270 0.000492606 0.005038035 0.003424563 -0.002338930 0.003153469 0.007368291 -0.002495748 -0.003215432 0.000235801 0.012563126 0.004120716 0.000452485 0.000734047 -0.000372355 0.001712721 -0.000161779 -0.000278654 -0.001405108 0.000509346 0.000456233 -0.001134861 -0.001018849 0.000277646 -0.001293186 0.000952036 -0.000579823 -0.000919795 0.000384815 -0.001451377 0.001180614 -0.000791842 -0.000627984 -0.000145043 0.000125907 0.001555821 -0.000894883 0.000775324 0.002129089 0.000992071 -0.000632545 0.000838825 -0.002046375 -0.000957518 -0.000613539 0.001745855 -0.000355902 0.001561464 -0.000732306 0.001875253 -0.001257158 0.000224149 -0.002212117 0.001449219 -0.001773773 -0.001195545 -0.001254572 0.001514934 -0.000163378 -0.001329633 0.017296920 0.004298730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -954.768743866507 -954.768765199005 -0.000021332498 -954.768765065810 0.000000133195 -954.768765478758 -0.000000412947 -954.768765490856 -0.000000012098 -954.768765494911 -0.000000004055 -954.768765495189 -0.000000000278 -954.768765495213 -0.000000000024 -954.768765495458 -0.000000000245 -954.768765495276 0.000000000182 -954.768765495 10 9.508011895617e+02 -5.591358729300e+03 2.003707202442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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) PT323481.800S Tue Oct 8 03:14:25 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.010923 0.116314 -0.366754 -0.048891 -0.338843 0.755537 0.008003 -0.192525 0.276843 -0.259251 -0.544056 -0.121980 -0.068730 -0.516651 -0.140319 -0.108446 -0.214262 -0.270622 -0.202588 -0.307118 -0.257206 0.163361 0.166401 0.161061 0.164541 0.159219 0.177298 0.161457 0.160393 0.305594 0.155726 0.171530 0.173654 0.182100 0.167877 0.165334 0.176919 -0.00000 -19.17991 -19.17270 -19.10580 -14.38213 -14.34886 -10.29029 -10.24758 -10.24545 -10.23672 -10.21448 -10.20366 -10.19860 -10.18716 -10.18592 -10.18388 -10.18126 -10.18110 -10.18072 -10.17864 -10.17683 -10.17343 -1.10686 -1.09146 -1.05298 -0.93654 -0.90509 -0.87083 -0.85769 -0.77766 -0.77083 -0.75615 -0.73722 -0.72709 -0.69425 -0.65077 -0.64443 -0.61777 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1.03039 1.04367 1.05493 1.06406 1.06896 1.07125 1.08346 1.09065 1.09959 1.10716 1.11643 1.11714 1.12725 1.14013 1.14152 1.16009 1.17479 1.19411 1.20223 1.21370 1.22350 1.23149 1.24122 1.26336 1.27259 1.29379 1.30191 1.31240 1.31892 1.33162 1.33557 1.35830 1.38281 1.40529 1.40690 1.42804 1.44465 1.44884 1.45477 1.47725 1.48223 1.49014 1.51065 1.51293 1.51926 1.52918 1.53489 1.54183 1.54879 1.56707 1.56872 1.57290 1.57560 1.58012 1.58115 1.59288 1.59860 1.60593 1.61868 1.63001 1.63466 1.65203 1.65671 1.66047 1.66513 1.67357 1.68044 1.69824 1.70588 1.70922 1.73521 1.74177 1.74735 1.75268 1.75479 1.76454 1.77766 1.78635 1.79572 1.81064 1.82752 1.83169 1.83619 1.86018 1.87266 1.88260 1.89211 1.90245 1.91269 1.91572 1.92254 1.93234 1.94051 1.95018 1.95077 1.95418 1.96456 1.97454 1.97996 1.98517 1.99852 2.00079 2.01037 2.01538 2.02779 2.04354 2.04790 2.05673 2.06919 2.08085 2.09673 2.11230 2.11785 2.12704 2.13045 2.14129 2.15979 2.17147 2.18807 2.22236 2.25670 2.27708 2.28255 2.28962 2.33944 2.34202 2.34777 2.37049 2.38879 2.40701 2.42526 2.42836 2.43213 2.43644 2.44511 2.45550 2.47221 2.48854 2.49566 2.50094 2.50717 2.52597 2.53989 2.56901 2.59056 2.60154 2.61120 2.61339 2.64319 2.65146 2.65768 2.67654 2.68344 2.70255 2.70724 2.71016 2.72744 2.73020 2.74400 2.75134 2.76102 2.76508 2.77562 2.78103 2.78871 2.79667 2.80284 2.81032 2.82104 2.83593 2.84067 2.84375 2.85238 2.86242 2.86464 2.87554 2.88892 2.89608 2.91014 2.93302 2.93721 2.94572 2.96495 2.98085 2.99614 2.99734 3.01542 3.03910 3.05461 3.06635 3.09839 3.10375 3.11160 3.12108 3.13174 3.13870 3.18106 3.18922 3.20905 3.24927 3.30993 3.33453 3.34048 3.34377 3.36137 3.37282 3.38637 3.41597 3.43718 3.44881 3.51854 3.53285 3.54799 3.55578 3.58990 3.59838 3.64316 3.65994 3.66947 3.69644 3.76126 3.78378 3.79099 3.82075 3.83420 3.92407 3.97286 3.99784 4.01733 4.03273 4.03520 4.04285 4.08493 4.12154 4.14666 4.16154 4.17679 4.20008 4.25215 4.28349 4.41235 4.71581 4.84001 4.84583 4.84925 4.94825 5.02546 5.12603 5.24024 5.24995 5.46428 5.48113 5.73687 5.78444 5.89655 23.61466 23.66517 23.85628 23.92399 23.93645 23.94786 23.95469 23.97270 23.97394 23.98400 24.06051 24.07665 24.09061 24.10179 24.18553 24.19559 35.56593 35.62313 49.91491 49.99753 50.03905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.061640 0.049249 -0.395905 -0.064375 -0.223960 0.847897 -0.640753 -0.229761 0.672950 -0.229301 -0.311177 -0.197947 0.034101 -0.519417 -0.141966 -0.183915 -0.237367 -0.261987 -0.189613 -0.323797 -0.247799 0.166855 0.165135 0.164486 0.168097 0.158113 0.188549 0.163184 0.161727 0.305778 0.157657 0.183390 0.177432 0.183433 0.167820 0.166252 0.178574 -0.00000 -1.23869299e+00 2.51247246e-02 1.93864776e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1484 0.0639 4.9276 5.8479 -104.3539 -110.4019 -127.7942 11.4038 9.8636 -8.4706 9.8294 3.7815 -13.6109 11.4038 9.8636 -8.4706 -8.5280 -51.9899 40.3521 26.7012 -0.1792 6.4977 -36.6768 -11.9049 22.2256 -20.8285 -3025.2671 -2533.2585 -1340.6106 77.5845 74.7148 110.0296 -169.3772 41.9203 -61.1495 -980.7367 -772.6817 -639.7045 11.5704 56.6058 -7.0276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -954.7687655 4.74E-9 3.984E-6 12.7433319,1.1611425,-13.9044744,2.5679158,-5.5707013,5.5690476 C01 [X(C16H16N2O3)] 1.1687182 -0.0061193 1.9817687 -0.000005314 -0.000000270 0.000002433 0.000001645 -0.000002943 0.000002516 -0.000007732 0.000001579 -0.000002837 -0.000005778 -0.000004834 -0.000004921 0.000003145 0.000004267 0.000005427 -0.000000492 0.000001692 0.000005600 0.000006293 -0.000001750 0.000000425 -0.000000701 -0.000002626 0.000007821 -0.000008109 -0.000003516 -0.000002641 -0.000004224 0.000002414 0.000005226 0.000000673 0.000000917 0.000006859 -0.000000306 0.000000258 0.000006058 0.000003032 -0.000001204 -0.000001975 0.000000509 0.000001531 0.000008210 0.000002832 0.000000108 -0.000004765 0.000001432 -0.000000704 -0.000003274 -0.000000184 -0.000000891 -0.000008185 0.000006977 -0.000003244 -0.000003381 0.000001371 -0.000001278 -0.000004641 -0.000003458 0.000002329 -0.000006122 0.000002074 0.000005223 0.000004402 0.000001485 0.000001407 0.000006415 -0.000000562 0.000000696 0.000002173 0.000001313 0.000001232 0.000009715 0.000001261 0.000000628 0.000007432 -0.000003653 0.000001491 -0.000004911 0.000003039 -0.000000065 -0.000000186 -0.000000106 -0.000001231 -0.000008570 0.000006176 -0.000002794 -0.000003080 0.000000991 0.000003399 -0.000006558 0.000004141 -0.000002419 -0.000007577 -0.000007327 0.000003154 -0.000003539 -0.000004041 -0.000000706 -0.000005734 -0.000005039 0.000002466 -0.000003003 0.000004063 -0.000001591 0.000001036 0.000002829 -0.000001152 0.000003658 0.000001746 -0.000001572 0.000000494 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3613,-1.5751,-.6228;.6882,3.1014,.0677;-.1694,.9155,-2.7096;1.6589,.7994,-1.3651;-.3895,2.2833,.3924;-1.6875,.391,-.1508;-1.5721,-1.0027,-.2519;-2.9379,.9261,.1879;-.5204,1.2712,-.3842;-2.6581,-1.8392,-.0304;-4.0311,.0959,.4149;-3.8935,-1.2879,.3024;.6232,-1.7676,.3315;.3563,.9825,-1.5941;1.8259,-2.294,-.1421;.4605,-1.4526,1.6791;2.8765,-2.5026,.745;1.5259,-1.6668,2.5568;2.7342,-2.1877,2.0994;2.5913,.4408,-2.4241;.7424,4.2102,.9783;-3.0452,2.0021,.2518;-2.5194,-2.9104,-.1166;-4.9923,.5295,.666;-4.7446,-1.9379,.4704;1.9217,-2.523,-1.1967;-.4745,-1.0457,2.0422;3.8113,-2.9104,.3758;1.4007,-1.4213,3.6058;2.0006,.8874,-.419;3.5556,-2.35,2.7878;2.2161,-.4174,-2.986;3.5467,.1827,-1.9694;2.7368,1.2736,-3.1177;.8874,3.8603,2.0041;-.1685,4.811,.9086;1.6028,4.7996,.6601; Gaussian 16 GINC-HAMILTON23 APULGAR Optimization metominostrobin_Z CONF30 octanol EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3613,-1.5751,-.6228;.6882,3.1014,.0677;-.1694,.9155,-2.7096;1.6589,.7994,-1.3651;-.3895,2.2833,.3924;-1.6875,.391,-.1507;-1.5721,-1.0027,-.2519;-2.9379,.9261,.1879;-.5204,1.2712,-.3842;-2.6581,-1.8392,-.0304;-4.0311,.0959,.4149;-3.8935,-1.2879,.3024;.6232,-1.7676,.3315;.3563,.9825,-1.5941;1.8259,-2.294,-.1421;.4605,-1.4526,1.6791;2.8765,-2.5026,.745;1.5259,-1.6668,2.5568;2.7342,-2.1877,2.0994;2.5913,.4408,-2.4241;.7424,4.2102,.9783;-3.0452,2.0021,.2518;-2.5194,-2.9104,-.1166;-4.9923,.5295,.666;-4.7446,-1.9379,.4704;1.9217,-2.523,-1.1967;-.4745,-1.0457,2.0422;3.8113,-2.9104,.3758;1.4007,-1.4213,3.6058;2.0006,.8874,-.419;3.5556,-2.35,2.7878;2.2161,-.4174,-2.986;3.5467,.1827,-1.9694;2.7368,1.2736,-3.1177;.8874,3.8603,2.0041;-.1685,4.811,.9086;1.6028,4.7996,.6601; Optimization metominostrobin_Z CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3897 1.3845 1.3915 1.4359 1.2349 1.3352 1.4558 1.0098 1.2824 1.4022 1.4016 1.4803 1.3886 1.3913 1.0832 1.5218 1.3931 1.0836 1.3952 1.084 1.084 1.3956 1.3935 1.3907 1.0834 1.3969 1.0824 1.3978 1.0846 1.3931 1.0846 1.084 1.0922 1.0891 1.0936 1.0935 1.0935 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.5273 109.5873 122.2687 118.6142 119.093 113.6859 118.0573 120.9795 120.9615 120.0274 118.4168 121.5237 120.8341 118.8064 120.3492 117.0171 124.9167 117.8243 119.5574 118.8616 121.5802 120.0814 119.7271 120.1863 119.9451 119.7339 120.3208 115.5522 123.5114 120.9325 124.2457 118.8977 116.8503 119.4163 119.0883 121.4932 118.9434 120.6806 120.3758 120.4852 119.3643 120.1503 120.8316 119.0105 120.1579 119.3901 120.3011 120.3085 110.3495 108.4555 111.0395 109.2615 108.5251 109.1846 110.6589 110.636 105.2011 110.2509 110.0048 109.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 82.4018 -99.6247 -177.3122 1.9724 179.2953 61.3508 -61.1474 -179.878 -2.6876 176.3858 179.1117 -1.8149 -50.7847 -170.4342 69.5958 127.4077 7.7582 -112.2118 -176.7718 -2.564 178.1465 0.2374 -2.3334 179.7576 -0.0751 -178.9063 -179.5953 1.5734 -140.0972 45.2719 39.409 -135.2219 -178.0458 2.2822 -0.1041 -179.776 -0.2179 -179.3876 178.5953 -0.5744 -119.7897 61.0852 54.3755 -124.7496 -0.1947 179.6552 179.4681 -0.6821 0.3544 -179.4946 179.5203 -0.3287 179.1178 -0.354 -0.1869 -179.6587 -178.9923 0.8268 0.2553 -179.9255 -0.0799 -179.9082 179.3788 -0.4495 -0.059 179.9541 -179.8788 0.1344 0.2717 -179.898 -179.9014 -0.0711 -0.2015 179.9682 179.7851 -0.0452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00253 0.00408 0.00479 0.00731 0.01088 0.01177 0.01410 0.01684 0.01729 0.01750 0.01773 0.01818 0.01891 0.02012 0.02128 0.02222 0.02301 0.02471 0.02491 0.02550 0.02670 0.02808 0.02846 0.02921 0.02923 0.03141 0.03724 0.04695 0.05334 0.05952 0.06006 0.08352 0.08361 0.10649 0.10707 0.11099 0.11311 0.11376 0.12091 0.12100 0.12228 0.12357 0.12533 0.12834 0.12976 0.16732 0.17095 0.17471 0.17684 0.17843 0.17898 0.18612 0.18630 0.18808 0.19112 0.19213 0.19328 0.19434 0.19583 0.20771 0.20844 0.22015 0.23776 0.25819 0.26609 0.28822 0.31197 0.32201 0.32475 0.33068 0.33183 0.33507 0.33766 0.34144 0.34686 0.34972 0.35411 0.35474 0.35680 0.35751 0.35804 0.35938 0.35996 0.36054 0.36343 0.36793 0.37766 0.38815 0.39969 0.40877 0.42468 0.44929 0.45523 0.46255 0.46361 0.46535 0.47253 0.47884 0.49303 0.50566 0.51611 0.57905 0.71759 0.74795 Angle between quadratic step and forces= 78.68 degrees. 1 2 0.00096211 0.00000039 0.00000033 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 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.62617 2.61636 2.62948 2.71337 2.33368 2.52317 2.75111 1.90829 2.42343 2.64971 2.64872 2.79739 2.62409 2.62912 2.04699 2.87576 2.63265 2.04766 2.63657 2.04839 2.04854 2.63732 2.63337 2.62812 2.04742 2.63974 2.04546 2.64144 2.04955 2.63252 2.04959 2.04847 2.06401 2.05803 2.06657 2.06639 2.06632 2.06049 2.08614 1.91266 2.13399 2.07021 2.07857 1.98419 2.06049 2.11149 2.11118 2.09487 2.06676 2.12099 2.10895 2.07356 2.10049 2.04233 2.18021 2.05642 2.08667 2.07453 2.12197 2.09582 2.08963 2.09765 2.09344 2.08975 2.09999 2.01677 2.15568 2.11067 2.16850 2.07516 2.03942 2.08421 2.07848 2.12046 2.07595 2.10627 2.10095 2.10286 2.08330 2.09702 2.10891 2.07712 2.09715 2.08375 2.09965 2.09978 1.92596 1.89291 1.93801 1.90697 1.89412 1.90563 1.93136 1.93096 1.83611 1.92424 1.91995 1.91952 1.43818 -1.73878 -3.09468 0.03443 3.12929 1.07077 -1.06722 -3.13946 -0.04691 3.07851 3.12609 -0.03168 -0.88636 -2.97464 1.21468 2.22368 0.13541 -1.95846 -3.08525 -0.04475 3.10924 0.00414 -0.04072 3.13736 -0.00131 -3.12250 -3.13453 0.02746 -2.44516 0.79014 0.68782 -2.36007 -3.10749 0.03983 -0.00182 -3.13768 -0.00380 -3.13090 3.11708 -0.01002 -2.09072 1.06614 0.94903 -2.17729 -0.00340 3.13557 3.13231 -0.01191 0.00619 -3.13277 3.13322 -0.00574 3.12620 -0.00618 -0.00326 -3.13564 -3.12401 0.01443 0.00446 -3.14029 -0.00140 -3.13999 3.13075 -0.00785 -0.00103 3.14079 -3.13948 0.00235 0.00474 -3.13981 -3.13987 -0.00124 -0.00352 3.14104 3.13784 -0.00079 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00009 -0.00010 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00001 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00052 -0.00053 0.00049 0.00059 -0.00021 -0.00013 -0.00013 -0.00013 0.00025 0.00014 -0.00057 -0.00068 0.00164 0.00167 0.00162 0.00246 0.00249 0.00244 -0.00009 -0.00008 0.00005 0.00006 0.00014 0.00015 -0.00006 -0.00001 -0.00015 -0.00010 0.00051 0.00049 0.00060 0.00058 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00056 -0.00045 -0.00054 -0.00043 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00000 0.00015 0.00012 0.00006 0.00003 -0.00014 -0.00014 -0.00004 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00009 -0.00010 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00001 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00052 -0.00053 0.00049 0.00059 -0.00021 -0.00013 -0.00013 -0.00013 0.00025 0.00014 -0.00057 -0.00068 0.00164 0.00167 0.00162 0.00246 0.00249 0.00244 -0.00009 -0.00008 0.00005 0.00006 0.00014 0.00015 -0.00006 -0.00001 -0.00015 -0.00010 0.00051 0.00049 0.00060 0.00058 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00056 -0.00045 -0.00054 -0.00043 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00000 0.00015 0.00012 0.00006 0.00003 -0.00014 -0.00014 -0.00004 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 2.62616 2.61637 2.62949 2.71339 2.33369 2.52316 2.75111 1.90828 2.42343 2.64971 2.64869 2.79739 2.62409 2.62912 2.04700 2.87575 2.63265 2.04766 2.63656 2.04839 2.04854 2.63732 2.63336 2.62812 2.04742 2.63974 2.04546 2.64145 2.04955 2.63251 2.04959 2.04847 2.06398 2.05804 2.06659 2.06639 2.06632 2.06049 2.08614 1.91266 2.13403 2.07022 2.07854 1.98421 2.06052 2.11144 2.11120 2.09488 2.06678 2.12097 2.10895 2.07355 2.10051 2.04234 2.18030 2.05632 2.08667 2.07452 2.12197 2.09581 2.08963 2.09766 2.09345 2.08974 2.10000 2.01678 2.15566 2.11068 2.16850 2.07511 2.03946 2.08420 2.07848 2.12047 2.07595 2.10627 2.10096 2.10286 2.08330 2.09702 2.10891 2.07713 2.09715 2.08375 2.09965 2.09977 1.92587 1.89291 1.93806 1.90699 1.89413 1.90563 1.93136 1.93095 1.83610 1.92425 1.91995 1.91953 1.43766 -1.73931 -3.09419 0.03501 3.12908 1.07065 -1.06735 -3.13959 -0.04666 3.07865 3.12552 -0.03235 -0.88472 -2.97297 1.21630 2.22614 0.13790 -1.95602 -3.08534 -0.04483 3.10929 0.00420 -0.04059 3.13751 -0.00137 -3.12251 -3.13468 0.02736 -2.44465 0.79063 0.68842 -2.35949 -3.10749 0.03982 -0.00183 -3.13771 -0.00378 -3.13088 3.11705 -0.01005 -2.09128 1.06568 0.94849 -2.17773 -0.00343 3.13556 3.13229 -0.01191 0.00621 -3.13276 3.13324 -0.00573 3.12634 -0.00606 -0.00320 -3.13561 -3.12415 0.01429 0.00441 -3.14034 -0.00142 -3.14003 3.13075 -0.00785 -0.00103 3.14081 -3.13948 0.00236 0.00473 -3.13982 -3.13988 -0.00124 -0.00349 3.14106 3.13786 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.004221 0.000962 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.761555e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1682.1171440777 37 37 37 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 -0.0388067212 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.842308 0.000000 3.254972 3.636842 0.000000 3.204718 2.879959 2.272357 0.000000 3.989881 1.391463 3.397311 3.080055 0.000000 2.418174 3.610795 3.021145 3.583234 2.358104 0.000000 1.389709 4.696231 3.418668 3.863369 3.551283 1.402164 0.000000 3.681420 4.230278 4.007532 4.853703 2.894540 1.401641 2.404051 0.000000 2.860761 2.239306 2.378489 2.435990 1.282425 1.480314 2.508822 2.508148 0.000000 2.386674 5.967974 4.578194 5.232555 4.724449 2.435231 1.388610 2.787981 3.790702 0.000000 4.163743 5.605785 5.034517 6.003192 4.248067 2.428836 2.774583 1.391269 3.787399 2.414113 0.000000 3.662682 6.349262 5.272182 6.161654 5.003979 2.809012 2.403674 2.414152 4.289309 1.393137 1.395212 0.000000 1.384517 4.876560 4.132244 3.246591 4.176045 3.198713 2.396808 4.467521 3.324828 3.302029 5.014200 4.542231 0.000000 2.828414 2.713170 1.234929 1.335201 2.488886 2.571017 3.075896 3.745728 1.521786 4.415149 4.906180 5.178029 3.367852 0.000000 2.351913 5.518023 4.568861 3.330601 5.113281 4.421935 3.636702 5.759537 4.274880 4.508405 6.350272 5.824195 1.395610 3.873509 0.000000 2.447278 4.836073 5.026499 3.971779 4.041708 3.370679 2.839469 4.408128 3.555096 3.577410 4.916347 4.569454 1.393517 4.081057 2.426724 0.000000 3.635127 6.054089 5.735435 4.103456 5.804843 5.477749 4.799295 6.773061 5.201516 5.627929 7.387553 6.892349 2.405926 4.895844 1.390743 2.795032 0.000000 3.698630 5.443581 6.105516 4.634778 4.894527 4.678832 4.234064 5.679845 4.633412 4.922379 6.210861 5.881840 2.403596 5.061342 2.787038 1.396889 2.409496 0.000000 4.167407 6.023948 6.417698 4.699109 5.714980 5.591450 5.047424 6.747046 5.359518 5.808158 7.336288 6.925692 2.785343 5.417268 2.420826 2.426234 1.397792 1.393068 0.000000 4.003278 4.112067 2.815747 1.455825 4.495848 4.845483 4.912814 6.134372 3.812284 6.203573 7.213483 7.243947 4.042697 2.444947 3.643168 4.996164 4.334499 5.512373 5.233630 0.000000 6.103432 1.435852 5.028596 4.238526 2.310287 4.665358 5.834796 4.995507 3.476900 7.012589 6.326994 7.223439 6.013896 4.145403 6.688358 5.713006 7.047745 6.135489 6.793897 5.403954 0.000000 4.556921 3.896292 4.268608 5.117576 2.674294 2.145028 3.384232 1.083221 2.704351 3.871056 2.152191 3.397994 5.260698 4.002152 6.506914 5.124721 7.456742 6.298337 7.373595 6.431858 4.444092 0.000000 2.587812 6.816453 5.184957 5.725302 5.636492 3.404771 2.134234 3.871252 4.642548 1.083573 3.406680 2.167038 3.373846 5.060365 4.388867 3.772185 5.479458 5.005819 5.747437 6.532571 7.908292 4.954273 0.000000 5.247560 6.264246 5.899477 6.959592 4.933192 3.407022 3.858510 2.146213 4.653028 3.397630 1.083962 2.154636 6.076392 5.824109 7.423787 5.889648 8.433130 7.133390 8.314802 8.189465 6.821450 2.476117 4.308151 0.000000 4.532165 7.421086 6.259943 7.201828 6.065644 3.893035 3.385470 3.398037 5.373334 2.148028 2.156124 1.084041 5.372346 6.229771 6.608587 5.365614 7.646949 6.614093 7.658241 8.237234 8.256228 4.296463 2.498340 2.487516 0.000000 2.537602 5.895182 4.299358 3.336974 5.564807 4.755144 3.925542 6.117925 4.584715 4.775158 6.700052 6.130963 2.142845 3.859647 1.083446 3.398682 2.163865 3.870255 3.411277 3.277005 7.173339 6.873478 4.586925 7.783938 6.896423 0.000000 2.719453 4.737984 5.149635 4.423240 3.716323 2.888702 2.543513 3.659922 3.355190 3.113502 4.074402 3.843890 2.157033 4.245761 3.408974 1.082411 3.877443 2.156865 3.406321 5.617484 5.498810 4.370736 3.509877 4.978510 4.636912 4.291202 0.000000 4.493318 6.781524 6.324757 4.628793 6.679879 6.435278 5.745716 7.765664 6.068471 6.570040 8.398888 7.874081 3.386940 5.565264 2.142373 3.879592 1.084577 3.395053 2.157088 4.534064 7.777083 8.435604 6.349792 9.456164 8.611484 2.488669 4.962003 0.000000 4.583618 5.786234 6.914502 5.450538 5.220607 5.189738 4.888207 6.001348 5.182691 5.465451 6.479811 6.241722 3.383186 5.823118 3.871610 2.144100 3.395871 1.084597 2.152931 6.422204 6.249070 6.537229 5.607217 7.301914 6.918294 4.954765 2.470272 4.296681 0.000000 3.418217 2.619296 3.155415 1.009821 2.884348 3.731030 4.045312 4.975847 2.550302 5.411944 6.140259 6.324003 3.083761 2.023350 3.198259 3.499979 3.689767 3.950265 4.041851 2.137474 3.817878 5.210867 5.911462 7.085607 7.366931 3.498842 3.990015 4.281732 4.678582 0.000000 5.251172 6.733366 7.400063 5.546459 6.539811 6.605960 6.111317 7.723897 6.307817 6.842093 8.316906 7.924321 3.869348 6.367346 3.402878 3.407959 2.158212 2.154034 1.084006 5.990191 7.363708 8.303211 6.756895 9.266053 8.627529 4.310057 4.301012 2.489473 2.485004 4.814815 0.000000 3.683496 4.903151 2.746606 2.101969 5.049427 4.891890 4.708339 6.200257 4.136356 5.874979 7.131412 6.992789 3.919961 2.712232 3.429588 5.090917 4.324869 5.723668 5.409563 1.092226 6.269108 6.634722 6.072422 8.136040 7.919022 2.778816 5.737328 4.478951 6.717523 2.887651 6.234298 0.000000 4.491671 4.564983 3.859291 2.075888 5.048189 5.545038 5.527780 6.874355 4.498768 6.807855 7.944446 7.917053 4.200486 3.310490 3.526227 5.050782 3.876563 5.290619 4.778454 1.089063 5.724814 7.190092 7.056721 8.943114 8.899150 3.249342 5.811304 3.890599 6.185561 2.300167 5.389416 1.778708 0.000000 4.892651 4.205233 2.956486 2.111515 4.807728 5.399659 5.653401 6.576511 4.252250 6.951690 7.724640 7.887928 5.060949 2.841317 4.734178 5.968567 5.403703 6.504822 6.260897 1.093584 5.420166 6.731747 7.358029 8.637650 8.897195 4.332306 6.505085 5.555614 7.365731 2.823892 6.976873 1.774226 1.778968 0.000000 6.164690 2.089317 5.657471 4.616880 2.591282 4.827970 5.898064 5.151809 3.793286 7.013837 6.394311 7.228889 5.877118 4.637950 6.584984 5.339927 6.784402 5.591164 6.324356 5.848449 1.093487 4.689250 7.870536 6.888794 8.227471 7.215286 5.091599 7.552575 5.542903 3.993508 6.804438 6.705548 6.031969 6.028566 0.000000 6.570033 2.089010 5.316562 4.960046 2.589317 4.792285 6.092312 4.825107 3.784882 7.162763 6.115157 7.172179 6.651193 4.603928 7.454068 6.342150 7.923898 6.895604 7.669791 6.149932 1.093452 4.073939 8.136201 6.454404 8.165862 7.911275 5.973237 8.702983 6.969879 4.675675 8.287361 6.941901 6.595949 6.096284 1.794177 0.000000 6.792746 2.017820 5.438943 4.484072 3.220694 5.560548 6.676752 5.987116 4.248357 7.918738 7.343392 8.209491 6.648048 4.604995 7.142375 6.436946 7.413004 6.739265 7.223184 5.430368 1.090367 5.440336 8.777268 7.856809 9.258548 7.561097 6.355535 8.025099 6.886068 4.077766 7.710869 6.394338 5.657683 5.290638 1.788961 1.788668 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2856,1.3425,-1.0145;.6363,-2.9843,.9544;.7576,-1.4426,-2.3373;-1.0672,-1.7655,-1.0221;1.2453,-1.7345,1.0122;1.6871,.3167,-.0639;1.015,1.4525,-.5375;3.0111,.4675,.3707;1.0147,-1.0012,-.0143;1.6332,2.695,-.5843;3.6377,1.709,.3307;2.9507,2.8239,-.1504;-1.3426,1.3412,-.1202;.2092,-1.4339,-1.2308;-2.6076,1.168,-.6837;-1.1854,1.4853,1.2569;-3.7251,1.1354,.1435;-2.3178,1.4488,2.074;-3.5871,1.2727,1.5277;-1.9656,-2.1219,-2.1108;.9644,-3.7346,2.1338;3.5477,-.4054,.7222;1.0721,3.5447,-.9549;4.6655,1.8033,.6621;3.4379,3.7915,-.191;-2.6947,1.0533,-1.7575;-.2024,1.6205,1.6894;-4.7077,.9993,-.2951;-2.1966,1.5601,3.146;-1.425,-1.7412,-.0781;-4.46,1.2451,2.1698;-1.9304,-1.3636,-2.896;-2.9786,-2.1833,-1.7157;-1.6908,-3.0865,-2.5467;.5965,-3.2262,3.0293;2.0445,-3.89,2.2036;.4572,-4.6923,2.0137; 0.3429964 0.3054906 0.2263596 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= 558 RedAO= T EigKep= 1.06D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 5.72D-07 NBFU= 557 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= 578 577 577 577 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.768765495315 -954.768765495244 0.000000000071 -954.768765495 2 9.508011895593e+02 -5.591358731759e+03 2.003707204904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.62D-14 1.00D-09 XBig12= 2.64D+02 8.57D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.62D-14 1.00D-09 XBig12= 4.85D+01 1.11D+00. 111 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 3.15D-01 9.00D-02. 111 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 1.43D-03 4.61D-03. 111 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 2.98D-06 1.44D-04. 103 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 4.31D-09 5.04D-06. 41 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 6.30D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 9.25D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 702 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.050 28.200 288.238 9.180 -22.728 267.281 365.545 28.091 313.001 9.024 -28.802 314.971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59354.400S Tue Oct 8 05:18:40 2024 -19.17991 -19.17270 -19.10580 -14.38213 -14.34886 -10.29029 -10.24758 -10.24545 -10.23672 -10.21448 -10.20366 -10.19860 -10.18716 -10.18592 -10.18388 -10.18126 -10.18110 -10.18072 -10.17864 -10.17683 -10.17343 -1.10686 -1.09146 -1.05298 -0.93654 -0.90509 -0.87083 -0.85769 -0.77766 -0.77083 -0.75615 -0.73722 -0.72709 -0.69425 -0.65077 -0.64443 -0.61777 -0.60970 -0.59519 -0.58519 -0.55939 -0.54610 -0.52136 -0.50194 -0.49254 -0.48350 -0.48086 -0.47730 -0.46862 -0.45533 -0.45213 -0.44750 -0.44096 -0.43074 -0.42610 -0.41591 -0.40977 -0.39877 -0.39702 -0.39249 -0.37916 -0.37404 -0.36976 -0.36857 -0.36711 -0.34590 -0.33830 -0.31675 -0.29464 -0.27358 -0.26961 -0.26330 -0.26234 -0.24791 -0.23848 -0.05991 -0.02580 -0.01928 -0.01834 -0.00950 0.00204 0.01416 0.01733 0.01980 0.02845 0.03268 0.03512 0.03678 0.04069 0.04388 0.05004 0.05420 0.05676 0.05745 0.06609 0.06759 0.07211 0.07508 0.07988 0.08460 0.09092 0.09398 0.09722 0.10112 0.10727 0.11164 0.11425 0.11958 0.12016 0.12209 0.12579 0.12927 0.13161 0.13792 0.14108 0.14396 0.14555 0.14647 0.15454 0.15491 0.15775 0.16167 0.16697 0.17001 0.17318 0.17705 0.18087 0.18348 0.18555 0.18742 0.19160 0.19664 0.19956 0.20186 0.20412 0.20703 0.21034 0.21271 0.21489 0.21602 0.21965 0.22091 0.22409 0.22793 0.22972 0.23668 0.23743 0.23982 0.24095 0.24567 0.24952 0.25321 0.25539 0.25758 0.26098 0.26259 0.26629 0.27031 0.27301 0.27618 0.27711 0.28598 0.29058 0.29212 0.29523 0.29844 0.29945 0.30270 0.30611 0.31115 0.31304 0.32100 0.32611 0.32742 0.32963 0.33216 0.33716 0.34135 0.34596 0.35429 0.35602 0.35987 0.36730 0.36987 0.38202 0.38523 0.39251 0.39456 0.40085 0.40945 0.41438 0.43007 0.43626 0.43834 0.44513 0.45856 0.46118 0.47173 0.47740 0.48826 0.49799 0.50372 0.50915 0.52285 0.52815 0.53208 0.53691 0.54506 0.54628 0.54944 0.55673 0.56039 0.56426 0.57733 0.57988 0.58285 0.58545 0.59052 0.59765 0.61123 0.61759 0.62149 0.62846 0.63548 0.64083 0.65008 0.65864 0.66088 0.66275 0.67871 0.68080 0.68229 0.69306 0.69645 0.70159 0.70934 0.71012 0.71311 0.71573 0.72627 0.72859 0.73429 0.73613 0.73987 0.74700 0.75238 0.75364 0.76029 0.76749 0.77138 0.77492 0.78207 0.80206 0.80906 0.81027 0.82344 0.83012 0.83687 0.84544 0.85249 0.85272 0.86167 0.86604 0.87035 0.87392 0.88008 0.89124 0.90678 0.91666 0.92021 0.92930 0.94669 0.95000 0.95494 0.97164 0.98482 0.99238 1.00166 1.01136 1.01766 1.02964 1.03039 1.04367 1.05493 1.06406 1.06896 1.07125 1.08346 1.09065 1.09959 1.10716 1.11643 1.11714 1.12725 1.14013 1.14152 1.16009 1.17479 1.19411 1.20223 1.21370 1.22350 1.23149 1.24122 1.26336 1.27259 1.29379 1.30191 1.31240 1.31892 1.33162 1.33557 1.35830 1.38281 1.40529 1.40690 1.42804 1.44465 1.44884 1.45477 1.47725 1.48223 1.49014 1.51065 1.51293 1.51926 1.52918 1.53489 1.54183 1.54879 1.56707 1.56872 1.57290 1.57560 1.58012 1.58115 1.59288 1.59860 1.60593 1.61868 1.63001 1.63466 1.65203 1.65671 1.66047 1.66513 1.67357 1.68044 1.69824 1.70588 1.70922 1.73521 1.74177 1.74735 1.75268 1.75479 1.76454 1.77766 1.78635 1.79572 1.81064 1.82752 1.83169 1.83619 1.86018 1.87266 1.88260 1.89211 1.90245 1.91269 1.91572 1.92254 1.93234 1.94051 1.95018 1.95077 1.95418 1.96456 1.97454 1.97996 1.98517 1.99852 2.00079 2.01037 2.01538 2.02779 2.04354 2.04790 2.05673 2.06919 2.08085 2.09673 2.11230 2.11785 2.12704 2.13045 2.14129 2.15979 2.17147 2.18807 2.22236 2.25670 2.27708 2.28255 2.28962 2.33944 2.34202 2.34777 2.37049 2.38879 2.40701 2.42526 2.42836 2.43213 2.43644 2.44511 2.45550 2.47221 2.48854 2.49566 2.50094 2.50717 2.52597 2.53989 2.56901 2.59056 2.60154 2.61120 2.61339 2.64319 2.65146 2.65768 2.67654 2.68344 2.70255 2.70724 2.71016 2.72744 2.73020 2.74400 2.75134 2.76102 2.76508 2.77562 2.78103 2.78871 2.79667 2.80284 2.81032 2.82104 2.83593 2.84067 2.84375 2.85238 2.86242 2.86464 2.87554 2.88892 2.89608 2.91014 2.93302 2.93721 2.94572 2.96495 2.98085 2.99614 2.99734 3.01542 3.03910 3.05461 3.06635 3.09839 3.10375 3.11160 3.12108 3.13174 3.13870 3.18106 3.18922 3.20905 3.24927 3.30993 3.33453 3.34048 3.34377 3.36137 3.37282 3.38637 3.41597 3.43718 3.44881 3.51854 3.53285 3.54799 3.55578 3.58990 3.59838 3.64316 3.65994 3.66947 3.69644 3.76126 3.78378 3.79099 3.82075 3.83420 3.92407 3.97286 3.99784 4.01733 4.03273 4.03520 4.04285 4.08493 4.12154 4.14666 4.16154 4.17679 4.20008 4.25215 4.28349 4.41235 4.71581 4.84001 4.84583 4.84925 4.94825 5.02546 5.12603 5.24024 5.24995 5.46428 5.48113 5.73687 5.78444 5.89655 23.61466 23.66517 23.85628 23.92399 23.93645 23.94786 23.95469 23.97270 23.97394 23.98400 24.06051 24.07665 24.09061 24.10179 24.18553 24.19559 35.56593 35.62313 49.91491 49.99753 50.03905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.061640 0.049249 -0.395905 -0.064375 -0.223960 0.847897 -0.640753 -0.229761 0.672950 -0.229301 -0.311177 -0.197947 0.034101 -0.519417 -0.141966 -0.183915 -0.237367 -0.261987 -0.189613 -0.323797 -0.247799 0.166855 0.165135 0.164486 0.168097 0.158113 0.188549 0.163184 0.161727 0.305778 0.157657 0.183390 0.177432 0.183433 0.167820 0.166252 0.178574 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.061640 0.049249 -0.395905 0.241404 -0.223960 0.847897 -0.640753 -0.062906 0.672950 -0.064165 -0.146691 -0.029850 0.034101 -0.519417 0.016147 0.004634 -0.074183 -0.100260 -0.031956 0.220457 0.264847 0.00000 -1.23869290e+00 2.51248481e-02 1.93864765e+00 3.39049519e+02 2.82004668e+01 2.88238314e+02 9.18033449e+00 -2.27275388e+01 2.67281026e+02 -8.0795 -0.0006 -0.0005 -0.0004 5.6134 9.2174 17.6845 28.1438 49.2727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2489 28.0558 49.2421 64.5095 70.6980 79.3054 82.5671 92.3795 112.1972 120.5990 178.5660 185.3995 200.1734 225.8628 239.2442 273.2507 302.3711 314.4823 331.1528 359.6408 378.3096 422.2554 464.4187 470.9689 484.1044 512.7308 521.8973 586.6577 602.3052 618.3828 635.0012 651.6837 685.3730 702.3848 761.0842 764.9436 772.2063 778.6773 809.6947 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -954.7687655 1.706E-9 3.984E-6 0.2923111 0.3120582 -954.4567073 -954.4557632 -954.5268217 12.7433321,1.1611426,-13.9044746,2.5679151,-5.5707014,5.5690474 C01 [X(C16H16N2O3)] 1.168718 -0.0061194 1.9817686 -2.3931638 0.7950345 -0.559429 0.5868624 -0.712307 0.1582159 -0.6112506 0.182084 -0.8405156 -0.9811109 -1.2819287 -0.3688753 -0.606572 -1.6677508 -0.4751947 0.2617459 0.1871416 -0.4164647 -1.1471306 0.1318358 -0.1941294 -0.0103417 -0.6053333 -0.086456 -0.7192399 -0.0288068 -1.6276914 -1.4993588 0.179843 -0.1051069 0.1776264 -0.5214938 0.0445335 -0.0861137 0.0116055 -0.6630255 0.2176518 1.0626138 0.430948 0.4603946 0.5752513 0.1361638 -0.2558388 -0.480127 -0.3926894 -0.199478 0.0117978 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3613,-1.5751,-.6228;.6882,3.1014,.0677;-.1694,.9155,-2.7096;1.6589,.7994,-1.3651;-.3895,2.2833,.3924;-1.6875,.391,-.1507;-1.5721,-1.0027,-.2519;-2.9379,.9261,.1879;-.5204,1.2712,-.3842;-2.6581,-1.8392,-.0304;-4.0311,.0959,.4149;-3.8935,-1.2879,.3024;.6232,-1.7676,.3315;.3563,.9825,-1.5941;1.8259,-2.294,-.1421;.4605,-1.4526,1.6791;2.8765,-2.5026,.745;1.5259,-1.6668,2.5568;2.7342,-2.1877,2.0994;2.5913,.4408,-2.4241;.7424,4.2102,.9783;-3.0452,2.0021,.2518;-2.5194,-2.9104,-.1166;-4.9923,.5295,.666;-4.7446,-1.9379,.4704;1.9217,-2.523,-1.1967;-.4745,-1.0457,2.0422;3.8113,-2.9104,.3758;1.4007,-1.4213,3.6058;2.0006,.8874,-.419;3.5556,-2.35,2.7878;2.2161,-.4174,-2.986;3.5467,.1827,-1.9694;2.7368,1.2736,-3.1177;.8874,3.8603,2.0041;-.1685,4.811,.9086;1.6028,4.7996,.6601; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metominostrobin_Z CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1682.1171440777 37 37 37 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 -0.0388067212 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.842308 0.000000 3.254972 3.636842 0.000000 3.204718 2.879959 2.272357 0.000000 3.989881 1.391463 3.397311 3.080055 0.000000 2.418174 3.610795 3.021145 3.583234 2.358104 0.000000 1.389709 4.696231 3.418668 3.863369 3.551283 1.402164 0.000000 3.681420 4.230278 4.007532 4.853703 2.894540 1.401641 2.404051 0.000000 2.860761 2.239306 2.378489 2.435990 1.282425 1.480314 2.508822 2.508148 0.000000 2.386674 5.967974 4.578194 5.232555 4.724449 2.435231 1.388610 2.787981 3.790702 0.000000 4.163743 5.605785 5.034517 6.003192 4.248067 2.428836 2.774583 1.391269 3.787399 2.414113 0.000000 3.662682 6.349262 5.272182 6.161654 5.003979 2.809012 2.403674 2.414152 4.289309 1.393137 1.395212 0.000000 1.384517 4.876560 4.132244 3.246591 4.176045 3.198713 2.396808 4.467521 3.324828 3.302029 5.014200 4.542231 0.000000 2.828414 2.713170 1.234929 1.335201 2.488886 2.571017 3.075896 3.745728 1.521786 4.415149 4.906180 5.178029 3.367852 0.000000 2.351913 5.518023 4.568861 3.330601 5.113281 4.421935 3.636702 5.759537 4.274880 4.508405 6.350272 5.824195 1.395610 3.873509 0.000000 2.447278 4.836073 5.026499 3.971779 4.041708 3.370679 2.839469 4.408128 3.555096 3.577410 4.916347 4.569454 1.393517 4.081057 2.426724 0.000000 3.635127 6.054089 5.735435 4.103456 5.804843 5.477749 4.799295 6.773061 5.201516 5.627929 7.387553 6.892349 2.405926 4.895844 1.390743 2.795032 0.000000 3.698630 5.443581 6.105516 4.634778 4.894527 4.678832 4.234064 5.679845 4.633412 4.922379 6.210861 5.881840 2.403596 5.061342 2.787038 1.396889 2.409496 0.000000 4.167407 6.023948 6.417698 4.699109 5.714980 5.591450 5.047424 6.747046 5.359518 5.808158 7.336288 6.925692 2.785343 5.417268 2.420826 2.426234 1.397792 1.393068 0.000000 4.003278 4.112067 2.815747 1.455825 4.495848 4.845483 4.912814 6.134372 3.812284 6.203573 7.213483 7.243947 4.042697 2.444947 3.643168 4.996164 4.334499 5.512373 5.233630 0.000000 6.103432 1.435852 5.028596 4.238526 2.310287 4.665358 5.834796 4.995507 3.476900 7.012589 6.326994 7.223439 6.013896 4.145403 6.688358 5.713006 7.047745 6.135489 6.793897 5.403954 0.000000 4.556921 3.896292 4.268608 5.117576 2.674294 2.145028 3.384232 1.083221 2.704351 3.871056 2.152191 3.397994 5.260698 4.002152 6.506914 5.124721 7.456742 6.298337 7.373595 6.431858 4.444092 0.000000 2.587812 6.816453 5.184957 5.725302 5.636492 3.404771 2.134234 3.871252 4.642548 1.083573 3.406680 2.167038 3.373846 5.060365 4.388867 3.772185 5.479458 5.005819 5.747437 6.532571 7.908292 4.954273 0.000000 5.247560 6.264246 5.899477 6.959592 4.933192 3.407022 3.858510 2.146213 4.653028 3.397630 1.083962 2.154636 6.076392 5.824109 7.423787 5.889648 8.433130 7.133390 8.314802 8.189465 6.821450 2.476117 4.308151 0.000000 4.532165 7.421086 6.259943 7.201828 6.065644 3.893035 3.385470 3.398037 5.373334 2.148028 2.156124 1.084041 5.372346 6.229771 6.608587 5.365614 7.646949 6.614093 7.658241 8.237234 8.256228 4.296463 2.498340 2.487516 0.000000 2.537602 5.895182 4.299358 3.336974 5.564807 4.755144 3.925542 6.117925 4.584715 4.775158 6.700052 6.130963 2.142845 3.859647 1.083446 3.398682 2.163865 3.870255 3.411277 3.277005 7.173339 6.873478 4.586925 7.783938 6.896423 0.000000 2.719453 4.737984 5.149635 4.423240 3.716323 2.888702 2.543513 3.659922 3.355190 3.113502 4.074402 3.843890 2.157033 4.245761 3.408974 1.082411 3.877443 2.156865 3.406321 5.617484 5.498810 4.370736 3.509877 4.978510 4.636912 4.291202 0.000000 4.493318 6.781524 6.324757 4.628793 6.679879 6.435278 5.745716 7.765664 6.068471 6.570040 8.398888 7.874081 3.386940 5.565264 2.142373 3.879592 1.084577 3.395053 2.157088 4.534064 7.777083 8.435604 6.349792 9.456164 8.611484 2.488669 4.962003 0.000000 4.583618 5.786234 6.914502 5.450538 5.220607 5.189738 4.888207 6.001348 5.182691 5.465451 6.479811 6.241722 3.383186 5.823118 3.871610 2.144100 3.395871 1.084597 2.152931 6.422204 6.249070 6.537229 5.607217 7.301914 6.918294 4.954765 2.470272 4.296681 0.000000 3.418217 2.619296 3.155415 1.009821 2.884348 3.731030 4.045312 4.975847 2.550302 5.411944 6.140259 6.324003 3.083761 2.023350 3.198259 3.499979 3.689767 3.950265 4.041851 2.137474 3.817878 5.210867 5.911462 7.085607 7.366931 3.498842 3.990015 4.281732 4.678582 0.000000 5.251172 6.733366 7.400063 5.546459 6.539811 6.605960 6.111317 7.723897 6.307817 6.842093 8.316906 7.924321 3.869348 6.367346 3.402878 3.407959 2.158212 2.154034 1.084006 5.990191 7.363708 8.303211 6.756895 9.266053 8.627529 4.310057 4.301012 2.489473 2.485004 4.814815 0.000000 3.683496 4.903151 2.746606 2.101969 5.049427 4.891890 4.708339 6.200257 4.136356 5.874979 7.131412 6.992789 3.919961 2.712232 3.429588 5.090917 4.324869 5.723668 5.409563 1.092226 6.269108 6.634722 6.072422 8.136040 7.919022 2.778816 5.737328 4.478951 6.717523 2.887651 6.234298 0.000000 4.491671 4.564983 3.859291 2.075888 5.048189 5.545038 5.527780 6.874355 4.498768 6.807855 7.944446 7.917053 4.200486 3.310490 3.526227 5.050782 3.876563 5.290619 4.778454 1.089063 5.724814 7.190092 7.056721 8.943114 8.899150 3.249342 5.811304 3.890599 6.185561 2.300167 5.389416 1.778708 0.000000 4.892651 4.205233 2.956486 2.111515 4.807728 5.399659 5.653401 6.576511 4.252250 6.951690 7.724640 7.887928 5.060949 2.841317 4.734178 5.968567 5.403703 6.504822 6.260897 1.093584 5.420166 6.731747 7.358029 8.637650 8.897195 4.332306 6.505085 5.555614 7.365731 2.823892 6.976873 1.774226 1.778968 0.000000 6.164690 2.089317 5.657471 4.616880 2.591282 4.827970 5.898064 5.151809 3.793286 7.013837 6.394311 7.228889 5.877118 4.637950 6.584984 5.339927 6.784402 5.591164 6.324356 5.848449 1.093487 4.689250 7.870536 6.888794 8.227471 7.215286 5.091599 7.552575 5.542903 3.993508 6.804438 6.705548 6.031969 6.028566 0.000000 6.570033 2.089010 5.316562 4.960046 2.589317 4.792285 6.092312 4.825107 3.784882 7.162763 6.115157 7.172179 6.651193 4.603928 7.454068 6.342150 7.923898 6.895604 7.669791 6.149932 1.093452 4.073939 8.136201 6.454404 8.165862 7.911275 5.973237 8.702983 6.969879 4.675675 8.287361 6.941901 6.595949 6.096284 1.794177 0.000000 6.792746 2.017820 5.438943 4.484072 3.220694 5.560548 6.676752 5.987116 4.248357 7.918738 7.343392 8.209491 6.648048 4.604995 7.142375 6.436946 7.413004 6.739265 7.223184 5.430368 1.090367 5.440336 8.777268 7.856809 9.258548 7.561097 6.355535 8.025099 6.886068 4.077766 7.710869 6.394338 5.657683 5.290638 1.788961 1.788668 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2856,1.3425,-1.0145;.6363,-2.9843,.9544;.7576,-1.4426,-2.3373;-1.0672,-1.7655,-1.0221;1.2453,-1.7345,1.0122;1.6871,.3167,-.0639;1.015,1.4525,-.5375;3.0111,.4675,.3707;1.0147,-1.0012,-.0143;1.6332,2.695,-.5843;3.6377,1.709,.3307;2.9507,2.8239,-.1504;-1.3426,1.3412,-.1202;.2092,-1.4339,-1.2308;-2.6076,1.168,-.6837;-1.1854,1.4853,1.2569;-3.7251,1.1354,.1435;-2.3178,1.4488,2.074;-3.5871,1.2727,1.5277;-1.9656,-2.1219,-2.1108;.9644,-3.7346,2.1338;3.5477,-.4054,.7222;1.0721,3.5447,-.9549;4.6655,1.8033,.6621;3.4379,3.7915,-.191;-2.6947,1.0533,-1.7575;-.2024,1.6205,1.6894;-4.7077,.9993,-.2951;-2.1966,1.5601,3.146;-1.425,-1.7412,-.0781;-4.46,1.2451,2.1698;-1.9304,-1.3636,-2.896;-2.9786,-2.1833,-1.7157;-1.6908,-3.0865,-2.5467;.5965,-3.2262,3.0293;2.0445,-3.89,2.2036;.4572,-4.6923,2.0137; 0.3429964 0.3054906 0.2263596 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= 558 RedAO= T EigKep= 1.06D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 5.72D-07 NBFU= 557 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.768765495306 -954.768765495385 -0.000000000079 -954.768765495 2 9.508011895871e+02 -5.591358731429e+03 2.003707204546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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. PT846.500S Tue Oct 8 05:20:29 2024 -19.17991 -19.17270 -19.10580 -14.38213 -14.34886 -10.29029 -10.24758 -10.24545 -10.23672 -10.21448 -10.20366 -10.19860 -10.18716 -10.18592 -10.18388 -10.18126 -10.18110 -10.18072 -10.17864 -10.17683 -10.17343 -1.10686 -1.09146 -1.05298 -0.93654 -0.90509 -0.87083 -0.85769 -0.77766 -0.77083 -0.75615 -0.73722 -0.72709 -0.69425 -0.65077 -0.64443 -0.61777 -0.60970 -0.59519 -0.58519 -0.55939 -0.54610 -0.52136 -0.50194 -0.49254 -0.48350 -0.48086 -0.47730 -0.46862 -0.45533 -0.45213 -0.44750 -0.44096 -0.43074 -0.42610 -0.41591 -0.40977 -0.39877 -0.39702 -0.39249 -0.37916 -0.37404 -0.36976 -0.36857 -0.36711 -0.34590 -0.33830 -0.31675 -0.29464 -0.27358 -0.26961 -0.26330 -0.26234 -0.24791 -0.23848 -0.05991 -0.02580 -0.01928 -0.01834 -0.00950 0.00204 0.01416 0.01733 0.01980 0.02845 0.03268 0.03512 0.03678 0.04069 0.04388 0.05004 0.05420 0.05676 0.05745 0.06609 0.06759 0.07211 0.07508 0.07988 0.08460 0.09092 0.09398 0.09722 0.10112 0.10727 0.11164 0.11425 0.11958 0.12016 0.12209 0.12579 0.12927 0.13161 0.13792 0.14108 0.14396 0.14555 0.14647 0.15454 0.15491 0.15775 0.16167 0.16697 0.17001 0.17318 0.17705 0.18087 0.18348 0.18555 0.18742 0.19160 0.19664 0.19956 0.20186 0.20412 0.20703 0.21034 0.21271 0.21489 0.21602 0.21965 0.22091 0.22409 0.22793 0.22972 0.23668 0.23743 0.23982 0.24095 0.24567 0.24952 0.25321 0.25539 0.25758 0.26098 0.26259 0.26629 0.27031 0.27301 0.27618 0.27711 0.28598 0.29058 0.29212 0.29523 0.29844 0.29945 0.30270 0.30611 0.31115 0.31304 0.32100 0.32611 0.32742 0.32963 0.33216 0.33716 0.34135 0.34596 0.35429 0.35602 0.35987 0.36730 0.36987 0.38202 0.38523 0.39251 0.39456 0.40085 0.40945 0.41438 0.43007 0.43626 0.43834 0.44513 0.45856 0.46118 0.47173 0.47740 0.48826 0.49799 0.50372 0.50915 0.52285 0.52815 0.53208 0.53691 0.54506 0.54628 0.54944 0.55673 0.56039 0.56426 0.57733 0.57988 0.58285 0.58545 0.59052 0.59765 0.61123 0.61759 0.62149 0.62846 0.63548 0.64083 0.65008 0.65864 0.66088 0.66275 0.67871 0.68080 0.68229 0.69306 0.69645 0.70159 0.70934 0.71012 0.71311 0.71573 0.72627 0.72859 0.73429 0.73613 0.73987 0.74700 0.75238 0.75364 0.76029 0.76749 0.77138 0.77492 0.78207 0.80206 0.80906 0.81027 0.82344 0.83012 0.83687 0.84544 0.85249 0.85272 0.86167 0.86604 0.87035 0.87392 0.88008 0.89124 0.90678 0.91666 0.92021 0.92930 0.94669 0.95000 0.95494 0.97164 0.98482 0.99238 1.00166 1.01136 1.01766 1.02964 1.03039 1.04367 1.05493 1.06406 1.06896 1.07125 1.08346 1.09065 1.09959 1.10716 1.11643 1.11714 1.12725 1.14013 1.14152 1.16009 1.17479 1.19411 1.20223 1.21370 1.22350 1.23149 1.24122 1.26336 1.27259 1.29379 1.30191 1.31240 1.31892 1.33162 1.33557 1.35830 1.38281 1.40529 1.40690 1.42804 1.44465 1.44884 1.45477 1.47725 1.48223 1.49014 1.51065 1.51293 1.51926 1.52918 1.53489 1.54183 1.54879 1.56707 1.56872 1.57290 1.57560 1.58012 1.58115 1.59288 1.59860 1.60593 1.61868 1.63001 1.63466 1.65203 1.65671 1.66047 1.66513 1.67357 1.68044 1.69824 1.70588 1.70922 1.73521 1.74177 1.74735 1.75268 1.75479 1.76454 1.77766 1.78635 1.79572 1.81064 1.82752 1.83169 1.83619 1.86018 1.87266 1.88260 1.89211 1.90245 1.91269 1.91572 1.92254 1.93234 1.94051 1.95018 1.95077 1.95418 1.96456 1.97454 1.97996 1.98517 1.99852 2.00079 2.01037 2.01538 2.02779 2.04354 2.04790 2.05673 2.06919 2.08085 2.09673 2.11230 2.11785 2.12704 2.13045 2.14129 2.15979 2.17147 2.18807 2.22236 2.25670 2.27708 2.28255 2.28962 2.33944 2.34202 2.34777 2.37049 2.38879 2.40701 2.42526 2.42836 2.43213 2.43644 2.44511 2.45550 2.47221 2.48854 2.49566 2.50094 2.50717 2.52597 2.53989 2.56901 2.59056 2.60154 2.61120 2.61339 2.64319 2.65146 2.65768 2.67654 2.68344 2.70255 2.70724 2.71016 2.72744 2.73020 2.74400 2.75134 2.76102 2.76508 2.77562 2.78103 2.78871 2.79667 2.80284 2.81032 2.82104 2.83593 2.84067 2.84375 2.85238 2.86242 2.86464 2.87554 2.88892 2.89608 2.91014 2.93302 2.93721 2.94572 2.96495 2.98085 2.99614 2.99734 3.01542 3.03910 3.05461 3.06635 3.09839 3.10375 3.11160 3.12108 3.13174 3.13870 3.18106 3.18922 3.20905 3.24927 3.30993 3.33453 3.34048 3.34377 3.36137 3.37282 3.38637 3.41597 3.43718 3.44881 3.51854 3.53285 3.54799 3.55578 3.58990 3.59838 3.64316 3.65994 3.66947 3.69644 3.76126 3.78378 3.79099 3.82075 3.83420 3.92407 3.97286 3.99784 4.01733 4.03273 4.03520 4.04285 4.08493 4.12154 4.14666 4.16154 4.17679 4.20008 4.25215 4.28349 4.41235 4.71581 4.84001 4.84583 4.84925 4.94825 5.02546 5.12603 5.24024 5.24995 5.46428 5.48113 5.73687 5.78444 5.89655 23.61466 23.66517 23.85628 23.92399 23.93645 23.94786 23.95469 23.97270 23.97394 23.98400 24.06051 24.07665 24.09061 24.10179 24.18553 24.19559 35.56593 35.62313 49.91491 49.99753 50.03905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.061640 0.049249 -0.395905 -0.064375 -0.223960 0.847897 -0.640753 -0.229761 0.672950 -0.229301 -0.311177 -0.197947 0.034101 -0.519417 -0.141966 -0.183915 -0.237367 -0.261987 -0.189613 -0.323797 -0.247799 0.166855 0.165135 0.164486 0.168097 0.158113 0.188549 0.163184 0.161727 0.305778 0.157657 0.183390 0.177432 0.183433 0.167820 0.166252 0.178574 -0.00000 -3.1484 0.0639 4.9276 5.8479 -104.3539 -110.4019 -127.7942 11.4038 9.8636 -8.4706 9.8294 3.7815 -13.6109 11.4038 9.8636 -8.4706 -8.5280 -51.9899 40.3521 26.7012 -0.1792 6.4977 -36.6769 -11.9049 22.2256 -20.8285 -3025.2671 -2533.2585 -1340.6106 77.5845 74.7148 110.0296 -169.3772 41.9202 -61.1495 -980.7367 -772.6817 -639.7045 11.5704 56.6058 -7.0276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction metominostrobin_Z CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7687655 RMSD=3.217e-10 Dipole=1.168718,-0.0061194,1.9817686 Quadrupole=12.7433323,1.1611424,-13.9044747,2.5679151,-5.5707014,5.5690475 PG=C01 [X(C16H16N2O3)] 0 -0.3612562018 -1.5751466286 -0.6228064923 0 0.6882360864 3.101361602 0.0676866832 0 -0.1694068055 0.915523242 -2.7095746694 0 1.6588546572 0.7993742416 -1.3651143635 0 -0.3894882826 2.283303974 0.3924351884 0 -1.687505703 0.3910151201 -0.150750138 0 -1.5720604291 -1.0027230851 -0.2518963563 0 -2.9379331085 0.9261153736 0.1879179648 0 -0.5204060879 1.2711978059 -0.3841704114 0 -2.6581238992 -1.8391813976 -0.0304425446 0 -4.0310531985 0.0959364231 0.4148973089 0 -3.8935017311 -1.2879121465 0.3023843357 0 0.6232328316 -1.767625314 0.3314575674 0 0.3562504477 0.9825212304 -1.5941173563 0 1.8258870434 -2.2940370773 -0.1420820786 0 0.4605042716 -1.4526496714 1.6791221896 0 2.8765100409 -2.5026325471 0.7449604166 0 1.5259067089 -1.6667665089 2.5568293863 0 2.7342016296 -2.1877107194 2.0993590702 0 2.5913097654 0.4408029936 -2.4240667017 0 0.7424479189 4.2101942119 0.9783031658 0 -3.0452383085 2.0021120811 0.2518318698 0 -2.5194117893 -2.9103829176 -0.116565143 0 -4.9922725943 0.529479926 0.6660380595 0 -4.7446153476 -1.9379317587 0.4703849353 0 1.9216518931 -2.5229709524 -1.1967257716 0 -0.4744607065 -1.0456754782 2.0422022476 0 3.8112644791 -2.9103636417 0.375777051 0 1.4006934807 -1.4212935655 3.6058362529 0 2.000613715 0.8874189158 -0.4189708661 0 3.5556159631 -2.3499750915 2.7878481013 0 2.2161450856 -0.4173595104 -2.985997354 0 3.546666492 0.1826759816 -1.9693992909 0 2.7367902615 1.2736331983 -3.117720399 0 0.8874423479 3.8602540818 2.0040866988 0 -0.1684799182 4.8110146362 0.9085706602 0 1.6028151202 4.7996361695 0.6601432609 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3613,-1.5751,-.6228;.6882,3.1014,.0677;-.1694,.9155,-2.7096;1.6589,.7994,-1.3651;-.3895,2.2833,.3924;-1.6875,.391,-.1507;-1.5721,-1.0027,-.2519;-2.9379,.9261,.1879;-.5204,1.2712,-.3842;-2.6581,-1.8392,-.0304;-4.0311,.0959,.4149;-3.8935,-1.2879,.3024;.6232,-1.7676,.3315;.3563,.9825,-1.5941;1.8259,-2.294,-.1421;.4605,-1.4526,1.6791;2.8765,-2.5026,.745;1.5259,-1.6668,2.5568;2.7342,-2.1877,2.0994;2.5913,.4408,-2.4241;.7424,4.2102,.9783;-3.0452,2.0021,.2518;-2.5194,-2.9104,-.1166;-4.9923,.5295,.666;-4.7446,-1.9379,.4704;1.9217,-2.523,-1.1967;-.4745,-1.0457,2.0422;3.8113,-2.9104,.3758;1.4007,-1.4213,3.6058;2.0006,.8874,-.419;3.5556,-2.35,2.7878;2.2161,-.4174,-2.986;3.5467,.1827,-1.9694;2.7368,1.2736,-3.1177;.8874,3.8603,2.0041;-.1685,4.811,.9086;1.6028,4.7996,.6601; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metominostrobin_Z CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1682.1171440777 37 37 37 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 -0.0388067212 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.842308 0.000000 3.254972 3.636842 0.000000 3.204718 2.879959 2.272357 0.000000 3.989881 1.391463 3.397311 3.080055 0.000000 2.418174 3.610795 3.021145 3.583234 2.358104 0.000000 1.389709 4.696231 3.418668 3.863369 3.551283 1.402164 0.000000 3.681420 4.230278 4.007532 4.853703 2.894540 1.401641 2.404051 0.000000 2.860761 2.239306 2.378489 2.435990 1.282425 1.480314 2.508822 2.508148 0.000000 2.386674 5.967974 4.578194 5.232555 4.724449 2.435231 1.388610 2.787981 3.790702 0.000000 4.163743 5.605785 5.034517 6.003192 4.248067 2.428836 2.774583 1.391269 3.787399 2.414113 0.000000 3.662682 6.349262 5.272182 6.161654 5.003979 2.809012 2.403674 2.414152 4.289309 1.393137 1.395212 0.000000 1.384517 4.876560 4.132244 3.246591 4.176045 3.198713 2.396808 4.467521 3.324828 3.302029 5.014200 4.542231 0.000000 2.828414 2.713170 1.234929 1.335201 2.488886 2.571017 3.075896 3.745728 1.521786 4.415149 4.906180 5.178029 3.367852 0.000000 2.351913 5.518023 4.568861 3.330601 5.113281 4.421935 3.636702 5.759537 4.274880 4.508405 6.350272 5.824195 1.395610 3.873509 0.000000 2.447278 4.836073 5.026499 3.971779 4.041708 3.370679 2.839469 4.408128 3.555096 3.577410 4.916347 4.569454 1.393517 4.081057 2.426724 0.000000 3.635127 6.054089 5.735435 4.103456 5.804843 5.477749 4.799295 6.773061 5.201516 5.627929 7.387553 6.892349 2.405926 4.895844 1.390743 2.795032 0.000000 3.698630 5.443581 6.105516 4.634778 4.894527 4.678832 4.234064 5.679845 4.633412 4.922379 6.210861 5.881840 2.403596 5.061342 2.787038 1.396889 2.409496 0.000000 4.167407 6.023948 6.417698 4.699109 5.714980 5.591450 5.047424 6.747046 5.359518 5.808158 7.336288 6.925692 2.785343 5.417268 2.420826 2.426234 1.397792 1.393068 0.000000 4.003278 4.112067 2.815747 1.455825 4.495848 4.845483 4.912814 6.134372 3.812284 6.203573 7.213483 7.243947 4.042697 2.444947 3.643168 4.996164 4.334499 5.512373 5.233630 0.000000 6.103432 1.435852 5.028596 4.238526 2.310287 4.665358 5.834796 4.995507 3.476900 7.012589 6.326994 7.223439 6.013896 4.145403 6.688358 5.713006 7.047745 6.135489 6.793897 5.403954 0.000000 4.556921 3.896292 4.268608 5.117576 2.674294 2.145028 3.384232 1.083221 2.704351 3.871056 2.152191 3.397994 5.260698 4.002152 6.506914 5.124721 7.456742 6.298337 7.373595 6.431858 4.444092 0.000000 2.587812 6.816453 5.184957 5.725302 5.636492 3.404771 2.134234 3.871252 4.642548 1.083573 3.406680 2.167038 3.373846 5.060365 4.388867 3.772185 5.479458 5.005819 5.747437 6.532571 7.908292 4.954273 0.000000 5.247560 6.264246 5.899477 6.959592 4.933192 3.407022 3.858510 2.146213 4.653028 3.397630 1.083962 2.154636 6.076392 5.824109 7.423787 5.889648 8.433130 7.133390 8.314802 8.189465 6.821450 2.476117 4.308151 0.000000 4.532165 7.421086 6.259943 7.201828 6.065644 3.893035 3.385470 3.398037 5.373334 2.148028 2.156124 1.084041 5.372346 6.229771 6.608587 5.365614 7.646949 6.614093 7.658241 8.237234 8.256228 4.296463 2.498340 2.487516 0.000000 2.537602 5.895182 4.299358 3.336974 5.564807 4.755144 3.925542 6.117925 4.584715 4.775158 6.700052 6.130963 2.142845 3.859647 1.083446 3.398682 2.163865 3.870255 3.411277 3.277005 7.173339 6.873478 4.586925 7.783938 6.896423 0.000000 2.719453 4.737984 5.149635 4.423240 3.716323 2.888702 2.543513 3.659922 3.355190 3.113502 4.074402 3.843890 2.157033 4.245761 3.408974 1.082411 3.877443 2.156865 3.406321 5.617484 5.498810 4.370736 3.509877 4.978510 4.636912 4.291202 0.000000 4.493318 6.781524 6.324757 4.628793 6.679879 6.435278 5.745716 7.765664 6.068471 6.570040 8.398888 7.874081 3.386940 5.565264 2.142373 3.879592 1.084577 3.395053 2.157088 4.534064 7.777083 8.435604 6.349792 9.456164 8.611484 2.488669 4.962003 0.000000 4.583618 5.786234 6.914502 5.450538 5.220607 5.189738 4.888207 6.001348 5.182691 5.465451 6.479811 6.241722 3.383186 5.823118 3.871610 2.144100 3.395871 1.084597 2.152931 6.422204 6.249070 6.537229 5.607217 7.301914 6.918294 4.954765 2.470272 4.296681 0.000000 3.418217 2.619296 3.155415 1.009821 2.884348 3.731030 4.045312 4.975847 2.550302 5.411944 6.140259 6.324003 3.083761 2.023350 3.198259 3.499979 3.689767 3.950265 4.041851 2.137474 3.817878 5.210867 5.911462 7.085607 7.366931 3.498842 3.990015 4.281732 4.678582 0.000000 5.251172 6.733366 7.400063 5.546459 6.539811 6.605960 6.111317 7.723897 6.307817 6.842093 8.316906 7.924321 3.869348 6.367346 3.402878 3.407959 2.158212 2.154034 1.084006 5.990191 7.363708 8.303211 6.756895 9.266053 8.627529 4.310057 4.301012 2.489473 2.485004 4.814815 0.000000 3.683496 4.903151 2.746606 2.101969 5.049427 4.891890 4.708339 6.200257 4.136356 5.874979 7.131412 6.992789 3.919961 2.712232 3.429588 5.090917 4.324869 5.723668 5.409563 1.092226 6.269108 6.634722 6.072422 8.136040 7.919022 2.778816 5.737328 4.478951 6.717523 2.887651 6.234298 0.000000 4.491671 4.564983 3.859291 2.075888 5.048189 5.545038 5.527780 6.874355 4.498768 6.807855 7.944446 7.917053 4.200486 3.310490 3.526227 5.050782 3.876563 5.290619 4.778454 1.089063 5.724814 7.190092 7.056721 8.943114 8.899150 3.249342 5.811304 3.890599 6.185561 2.300167 5.389416 1.778708 0.000000 4.892651 4.205233 2.956486 2.111515 4.807728 5.399659 5.653401 6.576511 4.252250 6.951690 7.724640 7.887928 5.060949 2.841317 4.734178 5.968567 5.403703 6.504822 6.260897 1.093584 5.420166 6.731747 7.358029 8.637650 8.897195 4.332306 6.505085 5.555614 7.365731 2.823892 6.976873 1.774226 1.778968 0.000000 6.164690 2.089317 5.657471 4.616880 2.591282 4.827970 5.898064 5.151809 3.793286 7.013837 6.394311 7.228889 5.877118 4.637950 6.584984 5.339927 6.784402 5.591164 6.324356 5.848449 1.093487 4.689250 7.870536 6.888794 8.227471 7.215286 5.091599 7.552575 5.542903 3.993508 6.804438 6.705548 6.031969 6.028566 0.000000 6.570033 2.089010 5.316562 4.960046 2.589317 4.792285 6.092312 4.825107 3.784882 7.162763 6.115157 7.172179 6.651193 4.603928 7.454068 6.342150 7.923898 6.895604 7.669791 6.149932 1.093452 4.073939 8.136201 6.454404 8.165862 7.911275 5.973237 8.702983 6.969879 4.675675 8.287361 6.941901 6.595949 6.096284 1.794177 0.000000 6.792746 2.017820 5.438943 4.484072 3.220694 5.560548 6.676752 5.987116 4.248357 7.918738 7.343392 8.209491 6.648048 4.604995 7.142375 6.436946 7.413004 6.739265 7.223184 5.430368 1.090367 5.440336 8.777268 7.856809 9.258548 7.561097 6.355535 8.025099 6.886068 4.077766 7.710869 6.394338 5.657683 5.290638 1.788961 1.788668 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2856,1.3425,-1.0145;.6363,-2.9843,.9544;.7576,-1.4426,-2.3373;-1.0672,-1.7655,-1.0221;1.2453,-1.7345,1.0122;1.6871,.3167,-.0639;1.015,1.4525,-.5375;3.0111,.4675,.3707;1.0147,-1.0012,-.0143;1.6332,2.695,-.5843;3.6377,1.709,.3307;2.9507,2.8239,-.1504;-1.3426,1.3412,-.1202;.2092,-1.4339,-1.2308;-2.6076,1.168,-.6837;-1.1854,1.4853,1.2569;-3.7251,1.1354,.1435;-2.3178,1.4488,2.074;-3.5871,1.2727,1.5277;-1.9656,-2.1219,-2.1108;.9644,-3.7346,2.1338;3.5477,-.4054,.7222;1.0721,3.5447,-.9549;4.6655,1.8033,.6621;3.4379,3.7915,-.191;-2.6947,1.0533,-1.7575;-.2024,1.6205,1.6894;-4.7077,.9993,-.2951;-2.1966,1.5601,3.146;-1.425,-1.7412,-.0781;-4.46,1.2451,2.1698;-1.9304,-1.3636,-2.896;-2.9786,-2.1833,-1.7157;-1.6908,-3.0865,-2.5467;.5965,-3.2262,3.0293;2.0445,-3.89,2.2036;.4572,-4.6923,2.0137; 0.3429964 0.3054906 0.2263596 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= 558 RedAO= T EigKep= 1.06D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 5.72D-07 NBFU= 557 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.768765495302 -954.768765495290 0.000000000012 -954.768765495 2 9.508011895871e+02 -5.591358731428e+03 2.003707204545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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 4.1543 298.44 0.0051 0.000 75 76 0.70318 -954.616096318 2 Singlet-A 4.5127 274.74 0.1338 0.000 70 76 0.19270 71 76 0.36794 72 76 0.13986 74 76 0.52270 3 Singlet-A 4.6324 267.64 0.1237 0.000 70 76 -0.19772 71 76 -0.35562 73 76 0.40678 74 76 0.35913 4 Singlet-A 4.7395 261.60 0.1017 0.000 71 76 0.23055 72 76 0.27537 73 76 0.47502 74 76 -0.27320 74 77 0.18392 5 Singlet-A 4.8825 253.93 0.0178 0.000 70 76 -0.32811 72 76 0.56634 73 76 -0.22072 6 Singlet-A 5.0130 247.32 0.0294 0.000 70 76 -0.27650 71 76 0.18080 72 76 -0.13828 72 80 0.14882 75 77 0.54665 75 79 0.15631 7 Singlet-A 5.0553 245.26 0.0268 0.000 70 76 0.44838 71 76 -0.34457 72 76 0.19911 75 77 0.32329 8 Singlet-A 5.1971 238.56 0.0280 0.000 72 80 0.17934 75 77 -0.20959 75 79 0.62081 9 Singlet-A 5.2507 236.13 0.0166 0.000 75 77 -0.12706 75 78 0.67768 10 Singlet-A 5.3378 232.28 0.0628 0.000 69 76 -0.13472 71 78 -0.11118 72 78 -0.10042 73 76 -0.14714 73 78 -0.13562 74 77 0.49001 74 78 -0.36586 75 78 0.12496 PT22689.400S Tue Oct 8 06:08:01 2024 -19.17991 -19.17270 -19.10580 -14.38213 -14.34886 -10.29029 -10.24758 -10.24545 -10.23672 -10.21448 -10.20366 -10.19860 -10.18716 -10.18592 -10.18388 -10.18126 -10.18110 -10.18072 -10.17864 -10.17683 -10.17343 -1.10686 -1.09146 -1.05298 -0.93654 -0.90509 -0.87083 -0.85769 -0.77766 -0.77083 -0.75615 -0.73722 -0.72709 -0.69425 -0.65077 -0.64443 -0.61777 -0.60970 -0.59519 -0.58519 -0.55939 -0.54610 -0.52136 -0.50194 -0.49254 -0.48350 -0.48086 -0.47730 -0.46862 -0.45533 -0.45213 -0.44750 -0.44096 -0.43074 -0.42610 -0.41591 -0.40977 -0.39877 -0.39702 -0.39249 -0.37916 -0.37404 -0.36976 -0.36857 -0.36711 -0.34590 -0.33830 -0.31675 -0.29464 -0.27358 -0.26961 -0.26330 -0.26234 -0.24791 -0.23848 -0.05991 -0.02580 -0.01928 -0.01834 -0.00950 0.00204 0.01416 0.01733 0.01980 0.02845 0.03268 0.03512 0.03678 0.04069 0.04388 0.05004 0.05420 0.05676 0.05745 0.06609 0.06759 0.07211 0.07508 0.07988 0.08460 0.09092 0.09398 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1.74177 1.74735 1.75268 1.75479 1.76454 1.77766 1.78635 1.79572 1.81064 1.82752 1.83169 1.83619 1.86018 1.87266 1.88260 1.89211 1.90245 1.91269 1.91572 1.92254 1.93234 1.94051 1.95018 1.95077 1.95418 1.96456 1.97454 1.97996 1.98517 1.99852 2.00079 2.01037 2.01538 2.02779 2.04354 2.04790 2.05673 2.06919 2.08085 2.09673 2.11230 2.11785 2.12704 2.13045 2.14129 2.15979 2.17147 2.18807 2.22236 2.25670 2.27708 2.28255 2.28962 2.33944 2.34202 2.34777 2.37049 2.38879 2.40701 2.42526 2.42836 2.43213 2.43644 2.44511 2.45550 2.47221 2.48854 2.49566 2.50094 2.50717 2.52597 2.53989 2.56901 2.59056 2.60154 2.61120 2.61339 2.64319 2.65146 2.65768 2.67654 2.68344 2.70255 2.70724 2.71016 2.72744 2.73020 2.74400 2.75134 2.76102 2.76508 2.77562 2.78103 2.78871 2.79667 2.80284 2.81032 2.82104 2.83593 2.84067 2.84375 2.85238 2.86242 2.86464 2.87554 2.88892 2.89608 2.91014 2.93302 2.93721 2.94572 2.96495 2.98085 2.99614 2.99734 3.01542 3.03910 3.05461 3.06635 3.09839 3.10375 3.11160 3.12108 3.13174 3.13870 3.18106 3.18922 3.20905 3.24927 3.30993 3.33453 3.34048 3.34377 3.36137 3.37282 3.38637 3.41597 3.43718 3.44881 3.51854 3.53285 3.54799 3.55578 3.58990 3.59838 3.64316 3.65994 3.66947 3.69644 3.76126 3.78378 3.79099 3.82075 3.83420 3.92407 3.97286 3.99784 4.01733 4.03273 4.03520 4.04285 4.08493 4.12154 4.14666 4.16154 4.17679 4.20008 4.25215 4.28349 4.41235 4.71581 4.84001 4.84583 4.84925 4.94825 5.02546 5.12603 5.24024 5.24995 5.46428 5.48113 5.73687 5.78444 5.89655 23.61466 23.66517 23.85628 23.92399 23.93645 23.94786 23.95469 23.97270 23.97394 23.98400 24.06051 24.07665 24.09061 24.10179 24.18553 24.19559 35.56593 35.62313 49.91491 49.99753 50.03905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.061640 0.049249 -0.395905 -0.064375 -0.223960 0.847897 -0.640753 -0.229761 0.672950 -0.229301 -0.311177 -0.197947 0.034101 -0.519417 -0.141966 -0.183915 -0.237367 -0.261987 -0.189613 -0.323797 -0.247799 0.166855 0.165135 0.164486 0.168097 0.158113 0.188549 0.163184 0.161727 0.305778 0.157657 0.183390 0.177432 0.183433 0.167820 0.166252 0.178574 -0.00000 -3.1484 0.0639 4.9276 5.8479 -104.3539 -110.4019 -127.7942 11.4038 9.8636 -8.4706 9.8294 3.7815 -13.6109 11.4038 9.8636 -8.4706 -8.5280 -51.9899 40.3521 26.7012 -0.1792 6.4977 -36.6769 -11.9049 22.2256 -20.8285 -3025.2671 -2533.2585 -1340.6106 77.5845 74.7148 110.0296 -169.3772 41.9202 -61.1495 -980.7367 -772.6817 -639.7045 11.5704 56.6058 -7.0276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum metominostrobin_Z CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7687655 RMSD=2.425e-10 PG=C01 [X(C16H16N2O3)] 0 -0.3612562018 -1.5751466286 -0.6228064923 0 0.6882360864 3.101361602 0.0676866832 0 -0.1694068055 0.915523242 -2.7095746694 0 1.6588546572 0.7993742416 -1.3651143635 0 -0.3894882826 2.283303974 0.3924351884 0 -1.687505703 0.3910151201 -0.150750138 0 -1.5720604291 -1.0027230851 -0.2518963563 0 -2.9379331085 0.9261153736 0.1879179648 0 -0.5204060879 1.2711978059 -0.3841704114 0 -2.6581238992 -1.8391813976 -0.0304425446 0 -4.0310531985 0.0959364231 0.4148973089 0 -3.8935017311 -1.2879121465 0.3023843357 0 0.6232328316 -1.767625314 0.3314575674 0 0.3562504477 0.9825212304 -1.5941173563 0 1.8258870434 -2.2940370773 -0.1420820786 0 0.4605042716 -1.4526496714 1.6791221896 0 2.8765100409 -2.5026325471 0.7449604166 0 1.5259067089 -1.6667665089 2.5568293863 0 2.7342016296 -2.1877107194 2.0993590702 0 2.5913097654 0.4408029936 -2.4240667017 0 0.7424479189 4.2101942119 0.9783031658 0 -3.0452383085 2.0021120811 0.2518318698 0 -2.5194117893 -2.9103829176 -0.116565143 0 -4.9922725943 0.529479926 0.6660380595 0 -4.7446153476 -1.9379317587 0.4703849353 0 1.9216518931 -2.5229709524 -1.1967257716 0 -0.4744607065 -1.0456754782 2.0422022476 0 3.8112644791 -2.9103636417 0.375777051 0 1.4006934807 -1.4212935655 3.6058362529 0 2.000613715 0.8874189158 -0.4189708661 0 3.5556159631 -2.3499750915 2.7878481013 0 2.2161450856 -0.4173595104 -2.985997354 0 3.546666492 0.1826759816 -1.9693992909 0 2.7367902615 1.2736331983 -3.117720399 0 0.8874423479 3.8602540818 2.0040866988 0 -0.1684799182 4.8110146362 0.9085706602 0 1.6028151202 4.7996361695 0.6601432609 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3613,-1.5751,-.6228;.6882,3.1014,.0677;-.1694,.9155,-2.7096;1.6589,.7994,-1.3651;-.3895,2.2833,.3924;-1.6875,.391,-.1507;-1.5721,-1.0027,-.2519;-2.9379,.9261,.1879;-.5204,1.2712,-.3842;-2.6581,-1.8392,-.0304;-4.0311,.0959,.4149;-3.8935,-1.2879,.3024;.6232,-1.7676,.3315;.3563,.9825,-1.5941;1.8259,-2.294,-.1421;.4605,-1.4526,1.6791;2.8765,-2.5026,.745;1.5259,-1.6668,2.5568;2.7342,-2.1877,2.0994;2.5913,.4408,-2.4241;.7424,4.2102,.9783;-3.0452,2.0021,.2518;-2.5194,-2.9104,-.1166;-4.9923,.5295,.666;-4.7446,-1.9379,.4704;1.9217,-2.523,-1.1967;-.4745,-1.0457,2.0422;3.8113,-2.9104,.3758;1.4007,-1.4213,3.6058;2.0006,.8874,-.419;3.5556,-2.35,2.7878;2.2161,-.4174,-2.986;3.5467,.1827,-1.9694;2.7368,1.2736,-3.1177;.8874,3.8603,2.0041;-.1685,4.811,.9086;1.6028,4.7996,.6601; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metominostrobin_Z CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1089 A 963 A 963 1394 1089 75 75 1682.1171440777 37 37 37 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 -0.0388067212 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.842308 0.000000 3.254972 3.636842 0.000000 3.204718 2.879959 2.272357 0.000000 3.989881 1.391463 3.397311 3.080055 0.000000 2.418174 3.610795 3.021145 3.583234 2.358104 0.000000 1.389709 4.696231 3.418668 3.863369 3.551283 1.402164 0.000000 3.681420 4.230278 4.007532 4.853703 2.894540 1.401641 2.404051 0.000000 2.860761 2.239306 2.378489 2.435990 1.282425 1.480314 2.508822 2.508148 0.000000 2.386674 5.967974 4.578194 5.232555 4.724449 2.435231 1.388610 2.787981 3.790702 0.000000 4.163743 5.605785 5.034517 6.003192 4.248067 2.428836 2.774583 1.391269 3.787399 2.414113 0.000000 3.662682 6.349262 5.272182 6.161654 5.003979 2.809012 2.403674 2.414152 4.289309 1.393137 1.395212 0.000000 1.384517 4.876560 4.132244 3.246591 4.176045 3.198713 2.396808 4.467521 3.324828 3.302029 5.014200 4.542231 0.000000 2.828414 2.713170 1.234929 1.335201 2.488886 2.571017 3.075896 3.745728 1.521786 4.415149 4.906180 5.178029 3.367852 0.000000 2.351913 5.518023 4.568861 3.330601 5.113281 4.421935 3.636702 5.759537 4.274880 4.508405 6.350272 5.824195 1.395610 3.873509 0.000000 2.447278 4.836073 5.026499 3.971779 4.041708 3.370679 2.839469 4.408128 3.555096 3.577410 4.916347 4.569454 1.393517 4.081057 2.426724 0.000000 3.635127 6.054089 5.735435 4.103456 5.804843 5.477749 4.799295 6.773061 5.201516 5.627929 7.387553 6.892349 2.405926 4.895844 1.390743 2.795032 0.000000 3.698630 5.443581 6.105516 4.634778 4.894527 4.678832 4.234064 5.679845 4.633412 4.922379 6.210861 5.881840 2.403596 5.061342 2.787038 1.396889 2.409496 0.000000 4.167407 6.023948 6.417698 4.699109 5.714980 5.591450 5.047424 6.747046 5.359518 5.808158 7.336288 6.925692 2.785343 5.417268 2.420826 2.426234 1.397792 1.393068 0.000000 4.003278 4.112067 2.815747 1.455825 4.495848 4.845483 4.912814 6.134372 3.812284 6.203573 7.213483 7.243947 4.042697 2.444947 3.643168 4.996164 4.334499 5.512373 5.233630 0.000000 6.103432 1.435852 5.028596 4.238526 2.310287 4.665358 5.834796 4.995507 3.476900 7.012589 6.326994 7.223439 6.013896 4.145403 6.688358 5.713006 7.047745 6.135489 6.793897 5.403954 0.000000 4.556921 3.896292 4.268608 5.117576 2.674294 2.145028 3.384232 1.083221 2.704351 3.871056 2.152191 3.397994 5.260698 4.002152 6.506914 5.124721 7.456742 6.298337 7.373595 6.431858 4.444092 0.000000 2.587812 6.816453 5.184957 5.725302 5.636492 3.404771 2.134234 3.871252 4.642548 1.083573 3.406680 2.167038 3.373846 5.060365 4.388867 3.772185 5.479458 5.005819 5.747437 6.532571 7.908292 4.954273 0.000000 5.247560 6.264246 5.899477 6.959592 4.933192 3.407022 3.858510 2.146213 4.653028 3.397630 1.083962 2.154636 6.076392 5.824109 7.423787 5.889648 8.433130 7.133390 8.314802 8.189465 6.821450 2.476117 4.308151 0.000000 4.532165 7.421086 6.259943 7.201828 6.065644 3.893035 3.385470 3.398037 5.373334 2.148028 2.156124 1.084041 5.372346 6.229771 6.608587 5.365614 7.646949 6.614093 7.658241 8.237234 8.256228 4.296463 2.498340 2.487516 0.000000 2.537602 5.895182 4.299358 3.336974 5.564807 4.755144 3.925542 6.117925 4.584715 4.775158 6.700052 6.130963 2.142845 3.859647 1.083446 3.398682 2.163865 3.870255 3.411277 3.277005 7.173339 6.873478 4.586925 7.783938 6.896423 0.000000 2.719453 4.737984 5.149635 4.423240 3.716323 2.888702 2.543513 3.659922 3.355190 3.113502 4.074402 3.843890 2.157033 4.245761 3.408974 1.082411 3.877443 2.156865 3.406321 5.617484 5.498810 4.370736 3.509877 4.978510 4.636912 4.291202 0.000000 4.493318 6.781524 6.324757 4.628793 6.679879 6.435278 5.745716 7.765664 6.068471 6.570040 8.398888 7.874081 3.386940 5.565264 2.142373 3.879592 1.084577 3.395053 2.157088 4.534064 7.777083 8.435604 6.349792 9.456164 8.611484 2.488669 4.962003 0.000000 4.583618 5.786234 6.914502 5.450538 5.220607 5.189738 4.888207 6.001348 5.182691 5.465451 6.479811 6.241722 3.383186 5.823118 3.871610 2.144100 3.395871 1.084597 2.152931 6.422204 6.249070 6.537229 5.607217 7.301914 6.918294 4.954765 2.470272 4.296681 0.000000 3.418217 2.619296 3.155415 1.009821 2.884348 3.731030 4.045312 4.975847 2.550302 5.411944 6.140259 6.324003 3.083761 2.023350 3.198259 3.499979 3.689767 3.950265 4.041851 2.137474 3.817878 5.210867 5.911462 7.085607 7.366931 3.498842 3.990015 4.281732 4.678582 0.000000 5.251172 6.733366 7.400063 5.546459 6.539811 6.605960 6.111317 7.723897 6.307817 6.842093 8.316906 7.924321 3.869348 6.367346 3.402878 3.407959 2.158212 2.154034 1.084006 5.990191 7.363708 8.303211 6.756895 9.266053 8.627529 4.310057 4.301012 2.489473 2.485004 4.814815 0.000000 3.683496 4.903151 2.746606 2.101969 5.049427 4.891890 4.708339 6.200257 4.136356 5.874979 7.131412 6.992789 3.919961 2.712232 3.429588 5.090917 4.324869 5.723668 5.409563 1.092226 6.269108 6.634722 6.072422 8.136040 7.919022 2.778816 5.737328 4.478951 6.717523 2.887651 6.234298 0.000000 4.491671 4.564983 3.859291 2.075888 5.048189 5.545038 5.527780 6.874355 4.498768 6.807855 7.944446 7.917053 4.200486 3.310490 3.526227 5.050782 3.876563 5.290619 4.778454 1.089063 5.724814 7.190092 7.056721 8.943114 8.899150 3.249342 5.811304 3.890599 6.185561 2.300167 5.389416 1.778708 0.000000 4.892651 4.205233 2.956486 2.111515 4.807728 5.399659 5.653401 6.576511 4.252250 6.951690 7.724640 7.887928 5.060949 2.841317 4.734178 5.968567 5.403703 6.504822 6.260897 1.093584 5.420166 6.731747 7.358029 8.637650 8.897195 4.332306 6.505085 5.555614 7.365731 2.823892 6.976873 1.774226 1.778968 0.000000 6.164690 2.089317 5.657471 4.616880 2.591282 4.827970 5.898064 5.151809 3.793286 7.013837 6.394311 7.228889 5.877118 4.637950 6.584984 5.339927 6.784402 5.591164 6.324356 5.848449 1.093487 4.689250 7.870536 6.888794 8.227471 7.215286 5.091599 7.552575 5.542903 3.993508 6.804438 6.705548 6.031969 6.028566 0.000000 6.570033 2.089010 5.316562 4.960046 2.589317 4.792285 6.092312 4.825107 3.784882 7.162763 6.115157 7.172179 6.651193 4.603928 7.454068 6.342150 7.923898 6.895604 7.669791 6.149932 1.093452 4.073939 8.136201 6.454404 8.165862 7.911275 5.973237 8.702983 6.969879 4.675675 8.287361 6.941901 6.595949 6.096284 1.794177 0.000000 6.792746 2.017820 5.438943 4.484072 3.220694 5.560548 6.676752 5.987116 4.248357 7.918738 7.343392 8.209491 6.648048 4.604995 7.142375 6.436946 7.413004 6.739265 7.223184 5.430368 1.090367 5.440336 8.777268 7.856809 9.258548 7.561097 6.355535 8.025099 6.886068 4.077766 7.710869 6.394338 5.657683 5.290638 1.788961 1.788668 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2856,1.3425,-1.0145;.6363,-2.9843,.9544;.7576,-1.4426,-2.3373;-1.0672,-1.7655,-1.0221;1.2453,-1.7345,1.0122;1.6871,.3167,-.0639;1.015,1.4525,-.5375;3.0111,.4675,.3707;1.0147,-1.0012,-.0143;1.6332,2.695,-.5843;3.6377,1.709,.3307;2.9507,2.8239,-.1504;-1.3426,1.3412,-.1202;.2092,-1.4339,-1.2308;-2.6076,1.168,-.6837;-1.1854,1.4853,1.2569;-3.7251,1.1354,.1435;-2.3178,1.4488,2.074;-3.5871,1.2727,1.5277;-1.9656,-2.1219,-2.1108;.9644,-3.7346,2.1338;3.5477,-.4054,.7222;1.0721,3.5447,-.9549;4.6655,1.8033,.6621;3.4379,3.7915,-.191;-2.6947,1.0533,-1.7575;-.2024,1.6205,1.6894;-4.7077,.9993,-.2951;-2.1966,1.5601,3.146;-1.425,-1.7412,-.0781;-4.46,1.2451,2.1698;-1.9304,-1.3636,-2.896;-2.9786,-2.1833,-1.7157;-1.6908,-3.0865,-2.5467;.5965,-3.2262,3.0293;2.0445,-3.89,2.2036;.4572,-4.6923,2.0137; 0.3429964 0.3054906 0.2263596 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= 963 RedAO= T EigKep= 1.07D-06 NBF= 963 NBsUse= 959 1.00D-06 EigRej= 9.15D-07 NBFU= 959 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= 1078 1078 1078 1078 1078 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.773695403173 -954.834720177717 -0.061024774544 -954.834757506164 -0.000037328447 -954.834975458255 -0.000217952091 -954.835006029592 -0.000030571337 -954.835011077277 -0.000005047685 -954.835011405588 -0.000000328310 -954.835011452067 -0.000000046479 -954.835011455105 -0.000000003039 -954.835011455412 -0.000000000307 -954.835011455542 -0.000000000130 -954.835011455304 0.000000000238 -954.835011455 12 9.504915316569e+02 -5.591364879725e+03 2.003956764812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413187116 LenY= 1412000106 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. PT23248.300S Tue Oct 8 06:56:46 2024 -19.17951 -19.17205 -19.10464 -14.38061 -14.34750 -10.28723 -10.24525 -10.24345 -10.23408 -10.21229 -10.20153 -10.19695 -10.18541 -10.18421 -10.18195 -10.17958 -10.17947 -10.17928 -10.17689 -10.17517 -10.17186 -1.10286 -1.08808 -1.04932 -0.93434 -0.90194 -0.86839 -0.85554 -0.77537 -0.76867 -0.75447 -0.73539 -0.72542 -0.69217 -0.64902 -0.64233 -0.61620 -0.60809 -0.59351 -0.58331 -0.55742 -0.54419 -0.51976 -0.50047 -0.49095 -0.48225 -0.47942 -0.47580 -0.46757 -0.45387 -0.45137 -0.44627 -0.43952 -0.42936 -0.42444 -0.41482 -0.40903 -0.39777 -0.39628 -0.39149 -0.37821 -0.37294 -0.36868 -0.36754 -0.36578 -0.34467 -0.33759 -0.31580 -0.29385 -0.27309 -0.26895 -0.26295 -0.26173 -0.24698 -0.23797 -0.05901 -0.02571 -0.01863 -0.01825 -0.00941 0.00116 0.01272 0.01660 0.01862 0.02819 0.03198 0.03403 0.03570 0.03967 0.04282 0.04896 0.05268 0.05562 0.05628 0.06485 0.06582 0.07103 0.07450 0.07864 0.08448 0.09024 0.09217 0.09563 0.10214 0.10682 0.10988 0.11269 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0.56402 0.56790 0.57060 0.57357 0.57666 0.57710 0.58695 0.58801 0.58996 0.59571 0.59716 0.60011 0.60218 0.60671 0.61149 0.61436 0.61571 0.62111 0.62455 0.63054 0.63228 0.63460 0.64110 0.65653 0.65861 0.65998 0.66498 0.66971 0.67448 0.67509 0.68330 0.68730 0.68890 0.69549 0.70137 0.70493 0.70690 0.70776 0.71928 0.72244 0.72646 0.73009 0.73628 0.74107 0.74452 0.74905 0.75645 0.75931 0.76436 0.76789 0.77292 0.77788 0.78225 0.78695 0.79538 0.80391 0.81285 0.81470 0.82196 0.82277 0.83022 0.83659 0.84027 0.84894 0.84979 0.85420 0.86709 0.86817 0.87137 0.87464 0.88897 0.89106 0.89933 0.90843 0.91264 0.91880 0.92667 0.93734 0.93889 0.94145 0.95481 0.95681 0.96595 0.96916 0.97449 0.98109 0.98393 0.99089 0.99869 1.00740 1.01086 1.01518 1.02815 1.03106 1.03627 1.03985 1.04321 1.05174 1.05698 1.06082 1.07265 1.07860 1.08868 1.09210 1.09466 1.09902 1.10148 1.10796 1.11534 1.12264 1.12716 1.13067 1.13692 1.13948 1.14640 1.14998 1.15277 1.15569 1.16599 1.16900 1.17345 1.17511 1.17883 1.18201 1.18514 1.19471 1.19702 1.20157 1.20497 1.22016 1.22118 1.22410 1.22621 1.23472 1.23796 1.24358 1.24546 1.25263 1.25560 1.25986 1.26633 1.27419 1.27521 1.28333 1.28723 1.28964 1.29947 1.30402 1.30867 1.31386 1.31438 1.31925 1.32676 1.33093 1.33577 1.34403 1.34603 1.34973 1.35056 1.35425 1.36194 1.36473 1.36856 1.37698 1.37750 1.38044 1.38391 1.39165 1.39687 1.40123 1.40589 1.40915 1.41335 1.42141 1.42410 1.43227 1.43524 1.44023 1.44737 1.44917 1.45863 1.46390 1.46785 1.47152 1.47478 1.47828 1.48470 1.48777 1.49957 1.50915 1.51347 1.51824 1.52276 1.53474 1.54480 1.54900 1.55729 1.56321 1.57492 1.57983 1.59093 1.59350 1.60469 1.61003 1.62143 1.63058 1.63607 1.65101 1.65642 1.66458 1.66948 1.67545 1.67822 1.68746 1.69799 1.71322 1.72582 1.73411 1.74684 1.75413 1.76371 1.77780 1.78653 1.79593 1.79915 1.80924 1.82668 1.83337 1.85166 1.86255 1.88313 1.89511 1.91413 1.92046 1.92521 1.93467 1.94751 1.95619 1.96086 1.96815 1.97279 1.98446 1.98660 1.99113 2.00437 2.01111 2.01335 2.02099 2.03387 2.04068 2.05062 2.05489 2.06353 2.06950 2.07769 2.07849 2.08459 2.10097 2.11126 2.11882 2.13114 2.14099 2.14606 2.15906 2.16382 2.18171 2.18500 2.20037 2.20527 2.21536 2.22796 2.23569 2.26737 2.28719 2.28908 2.30399 2.32451 2.33763 2.36371 2.39694 2.40287 2.40811 2.41756 2.42876 2.43819 2.45565 2.46210 2.47316 2.48233 2.48731 2.50656 2.52799 2.54175 2.54762 2.55706 2.56896 2.57273 2.59036 2.59905 2.61910 2.62854 2.64975 2.65908 2.68119 2.69123 2.70250 2.71186 2.72364 2.73578 2.74572 2.76339 2.77349 2.78271 2.78650 2.79727 2.80087 2.80365 2.81172 2.81889 2.82091 2.82509 2.83175 2.83876 2.85085 2.86231 2.86678 2.87700 2.87948 2.89253 2.89615 2.90163 2.90646 2.91083 2.91269 2.91663 2.92126 2.93105 2.93931 2.94700 2.95203 2.96488 2.96740 2.98609 2.99873 3.00249 3.00474 3.01661 3.01831 3.04509 3.05156 3.06495 3.06605 3.07469 3.08962 3.09371 3.10595 3.11546 3.12010 3.12722 3.14620 3.15063 3.16415 3.17446 3.18143 3.18796 3.19410 3.21310 3.22174 3.22990 3.24082 3.24544 3.25329 3.26566 3.27113 3.27420 3.28298 3.28460 3.29209 3.29880 3.30658 3.30764 3.31997 3.32367 3.33811 3.34463 3.35328 3.35979 3.36114 3.37076 3.37758 3.38721 3.39413 3.40270 3.41217 3.41437 3.42161 3.42735 3.43645 3.45239 3.45821 3.47689 3.48862 3.49152 3.50011 3.50685 3.51300 3.52772 3.52906 3.53198 3.54647 3.55928 3.56781 3.57432 3.57827 3.58859 3.60186 3.60513 3.60963 3.62904 3.63485 3.63949 3.64851 3.65318 3.67155 3.68025 3.69168 3.70251 3.70898 3.71758 3.72609 3.73125 3.74402 3.74812 3.76429 3.76807 3.78126 3.78529 3.79424 3.80410 3.80776 3.81482 3.82292 3.82774 3.84018 3.84875 3.85169 3.86354 3.89167 3.89430 3.91988 3.94543 3.96855 3.96976 3.99394 4.01017 4.02041 4.04548 4.06578 4.09897 4.11407 4.13824 4.14274 4.15213 4.16820 4.17300 4.18591 4.19127 4.19953 4.20136 4.22120 4.22391 4.22769 4.23610 4.25034 4.25717 4.26878 4.27694 4.28635 4.29526 4.30722 4.31446 4.31744 4.32944 4.33727 4.33971 4.34701 4.35173 4.35763 4.36552 4.37604 4.37814 4.38932 4.39152 4.39859 4.40926 4.42176 4.42507 4.43602 4.44715 4.45750 4.46209 4.46986 4.48161 4.48485 4.49665 4.50157 4.50715 4.51857 4.52506 4.54510 4.56379 4.57199 4.57773 4.58952 4.59234 4.59826 4.61088 4.61358 4.62284 4.64264 4.68073 4.69131 4.71100 4.72345 4.73813 4.76876 4.77677 4.79135 4.79936 4.84323 4.85703 4.86033 4.87121 4.90790 4.93549 4.95194 4.97812 4.98501 5.00486 5.01132 5.03034 5.06455 5.07500 5.13535 5.14681 5.18935 5.20739 5.22606 5.28598 5.31555 5.33797 5.34124 5.36294 5.39553 5.43540 5.46882 5.50836 5.51547 5.54406 5.58944 5.59587 5.61944 5.65679 5.66513 5.67516 5.69270 5.70458 5.76161 5.78792 5.80730 5.81271 5.83312 5.84725 5.85563 5.87741 5.88400 5.91122 5.93094 5.93395 5.95542 5.95653 5.96142 5.99185 6.00516 6.05316 6.09145 6.17341 6.21044 6.28387 6.31138 6.35267 6.38113 6.42446 6.47516 6.65058 6.69971 6.76593 6.79370 6.82728 6.97422 7.01787 7.09421 7.10225 7.11378 7.13327 7.15346 7.16092 7.17588 7.20789 7.21734 7.26842 7.27513 7.29273 7.29697 7.31016 7.31834 7.32055 7.33037 7.34529 7.35016 7.36390 7.37296 7.38511 7.39535 7.40288 7.41119 7.41430 7.44811 7.45507 7.46364 7.48005 7.50378 7.50553 7.54360 7.55648 7.58070 7.59900 7.62446 7.63501 7.65250 7.66122 7.67702 7.69649 7.72293 7.75701 7.86428 7.86690 7.89515 7.91437 7.93590 7.94382 7.95314 7.96154 7.96963 7.97347 7.97748 7.98325 7.99193 8.00172 8.00698 8.03278 8.06047 8.10124 8.14790 8.16823 8.18482 8.22028 8.27504 8.29270 8.30451 8.31596 8.38126 8.44198 8.47155 8.47749 8.49785 8.57070 8.68902 8.85234 9.38433 9.38940 10.30971 10.42529 10.44263 10.60899 10.64783 10.85083 11.13801 11.17530 11.26164 11.35422 14.42207 14.44268 14.45436 14.48761 14.50460 14.50600 14.56606 14.67892 14.68618 14.84131 14.86290 15.05393 15.12216 15.13881 15.15928 24.04957 24.08147 24.30108 24.38847 24.94522 24.96400 24.97282 24.98729 25.08459 25.20717 25.36874 25.38196 25.40725 25.41688 25.79295 25.80258 36.19915 36.25900 50.23655 50.33670 50.46530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.735714 -0.347800 -0.882703 -0.460740 -0.697904 1.034385 0.112239 -0.485171 0.517073 -0.101878 -0.407780 -0.156751 0.995821 0.941530 -0.324263 -0.629150 -0.114885 -0.186392 -0.466985 -0.117038 -0.122053 0.164165 0.159574 0.154620 0.155532 0.159006 0.199405 0.150850 0.149459 0.230482 0.153568 0.169350 0.158208 0.155951 0.161262 0.159417 0.155309 -0.00000 -3.1603 0.0485 4.7441 5.7006 -104.8084 -110.2364 -127.6652 11.2590 9.6658 -8.3527 9.4283 4.0002 -13.4285 11.2590 9.6658 -8.3527 -8.0418 -52.3644 38.8398 25.3089 -0.6397 5.7672 -35.8057 -10.9003 21.1417 -20.1395 -3038.5400 -2534.3389 -1341.9900 75.1046 73.3215 107.4388 -163.9784 41.0602 -60.1425 -981.9885 -773.7847 -642.3672 11.0348 54.4734 -6.2674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Single Point metominostrobin_Z CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.8350115 RMSD=3.131e-09 Dipole=1.1733884,-0.0224641,1.911216 Quadrupole=12.4509388,1.2456456,-13.6965844,2.6967335,-5.4940293,5.4371552 PG=C01 [X(C16H16N2O3)] 0 -0.3612562018 -1.5751466286 -0.6228064923 0 0.6882360864 3.101361602 0.0676866832 0 -0.1694068055 0.915523242 -2.7095746694 0 1.6588546572 0.7993742416 -1.3651143635 0 -0.3894882826 2.283303974 0.3924351884 0 -1.687505703 0.3910151201 -0.150750138 0 -1.5720604291 -1.0027230851 -0.2518963563 0 -2.9379331085 0.9261153736 0.1879179648 0 -0.5204060879 1.2711978059 -0.3841704114 0 -2.6581238992 -1.8391813976 -0.0304425446 0 -4.0310531985 0.0959364231 0.4148973089 0 -3.8935017311 -1.2879121465 0.3023843357 0 0.6232328316 -1.767625314 0.3314575674 0 0.3562504477 0.9825212304 -1.5941173563 0 1.8258870434 -2.2940370773 -0.1420820786 0 0.4605042716 -1.4526496714 1.6791221896 0 2.8765100409 -2.5026325471 0.7449604166 0 1.5259067089 -1.6667665089 2.5568293863 0 2.7342016296 -2.1877107194 2.0993590702 0 2.5913097654 0.4408029936 -2.4240667017 0 0.7424479189 4.2101942119 0.9783031658 0 -3.0452383085 2.0021120811 0.2518318698 0 -2.5194117893 -2.9103829176 -0.116565143 0 -4.9922725943 0.529479926 0.6660380595 0 -4.7446153476 -1.9379317587 0.4703849353 0 1.9216518931 -2.5229709524 -1.1967257716 0 -0.4744607065 -1.0456754782 2.0422022476 0 3.8112644791 -2.9103636417 0.375777051 0 1.4006934807 -1.4212935655 3.6058362529 0 2.000613715 0.8874189158 -0.4189708661 0 3.5556159631 -2.3499750915 2.7878481013 0 2.2161450856 -0.4173595104 -2.985997354 0 3.546666492 0.1826759816 -1.9693992909 0 2.7367902615 1.2736331983 -3.117720399 0 0.8874423479 3.8602540818 2.0040866988 0 -0.1684799182 4.8110146362 0.9085706602 0 1.6028151202 4.7996361695 0.6601432609