Gaussian 16 GINC-HAMILTON26 ALCAMI Optimization diethofencarb CONF16 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 72 72 544 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H21NO4)] C1[X(C14H21NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 246.15409999999986 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7652,-.782,-.2763;2.3941,1.7357,.2356;3.8994,-.3432,.3836;-2.4618,1.0547,-.1619;-1.5957,-1.0611,-.078;-.2158,-.8414,.0301;1.749,.5506,.1843;-4.9751,.0096,-.3355;2.5731,-.5877,.2495;.3721,.4254,.0784;.5975,-1.9636,.0903;1.9772,-1.835,.2;-5.4022,.4162,1.0601;-6.0102,-.8505,-1.0269;-2.596,-.1538,-.1692;1.6299,2.9359,.1981;4.8236,-1.4208,.2832;2.5824,4.102,.2906;5.0293,-1.8948,-1.1399;-4.7845,.8985,-.9408;-.2405,1.3096,.0329;.1627,-2.9546,.0512;2.5693,-2.7387,.245;-1.8708,-2.0335,-.0982;-5.6094,-.4587,1.678;-6.3158,1.0081,1.0007;-4.6492,1.0246,1.5604;-6.2312,-1.7527,-.4548;-6.936,-.2848,-1.1293;-5.6873,-1.1411,-2.0267;.9201,2.9568,1.0313;1.0535,2.987,-.7312;4.5306,-2.2472,.9378;5.7573,-1.0208,.6781;3.2838,4.1149,-.5434;2.0127,5.0302,.2616;3.1475,4.086,1.2223;5.3678,-1.0797,-1.7797;5.7986,-2.6677,-1.1502;4.1276,-2.3228,-1.5773; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490651/Gau-835574.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490651/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 diethofencarb CONF16 water 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 -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 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.447 1.3316 1.3503 1.4233 1.3553 1.4232 1.216 1.4014 1.3535 1.0107 1.3974 1.3872 1.4068 1.3866 1.5151 1.5131 1.0921 1.3833 1.0766 1.39 1.0829 1.0813 1.0909 1.0901 1.0897 1.0909 1.0897 1.09 1.5085 1.0947 1.0948 1.514 1.0942 1.0898 1.0899 1.0895 1.0898 1.0901 1.0905 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.6469 118.8503 119.4662 128.8863 114.8583 116.2528 123.9885 116.988 119.0235 115.3724 123.818 120.8094 110.1723 106.2462 108.7854 112.3706 109.9532 109.194 115.5881 126.0024 118.3963 120.1496 120.2415 119.609 120.7014 120.2211 119.0775 120.9192 121.0756 118.0052 111.099 109.3755 112.2036 107.8856 108.6017 107.5197 111.6561 109.2101 111.5917 107.8519 108.6918 107.6907 124.4852 109.764 125.75 108.1292 110.1346 110.1495 110.3605 110.387 107.6875 113.055 110.8375 104.6447 111.2407 109.8257 106.8475 111.6332 109.0748 111.6253 107.8197 108.7007 107.8434 111.0863 109.0613 112.8167 107.7798 108.3625 107.5536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -81.7315 156.3044 38.8638 -2.603 177.6985 -178.945 0.8867 179.1258 58.4638 -60.171 -171.8561 9.494 74.8693 -50.8124 -165.6458 0.8065 -179.1414 -179.8054 0.2467 179.05 -0.6437 -0.3309 179.9753 -179.9159 0.0393 0.031 179.9862 -179.9114 0.1515 0.138 -179.7991 1.3423 -179.8993 -178.4949 0.2635 179.9432 -0.0123 -0.2339 179.8107 -60.799 -179.788 60.9893 57.4632 -61.5258 179.2515 179.3099 60.3209 -58.9018 62.8073 -178.0072 -59.0617 -57.7468 61.4387 -179.6158 179.9756 -60.8389 58.1066 178.5217 -1.4904 -0.094 179.8938 -0.1059 179.9059 179.8319 -0.1563 60.8653 179.9089 -61.0229 -178.6137 -59.57 59.4982 -59.6898 59.3539 178.4221 57.2843 175.9365 -64.6212 -177.2509 -58.5986 60.8436 -59.1727 59.4795 178.9218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 563 A 544 A 852 563 1448.3457407463 40 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= 544 RedAO= T EigKep= 1.29D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.56D-07 NBFU= 542 Berny optimization. local minimum Step number 45 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00209 0.00337 0.00387 0.00477 0.00583 0.00648 0.00664 0.01236 0.01623 0.01921 0.02137 0.02176 0.02203 0.02223 0.02238 0.02247 0.02288 0.02357 0.02373 0.02604 0.02939 0.03992 0.05196 0.05409 0.05510 0.05543 0.05596 0.05639 0.05691 0.05730 0.05820 0.05868 0.05886 0.05920 0.05968 0.07693 0.08097 0.11248 0.11621 0.12624 0.13622 0.14284 0.15339 0.15797 0.15930 0.15971 0.15985 0.16000 0.16004 0.16006 0.16020 0.16031 0.16067 0.16106 0.16128 0.16190 0.16362 0.17633 0.20147 0.21011 0.22042 0.22144 0.22865 0.23312 0.23693 0.24568 0.25047 0.25170 0.26266 0.28692 0.29833 0.30779 0.31134 0.31544 0.33586 0.34084 0.34258 0.34330 0.34478 0.34635 0.34706 0.34717 0.34746 0.34778 0.34801 0.34814 0.34817 0.34831 0.34843 0.34873 0.34961 0.35084 0.35268 0.35648 0.35968 0.37578 0.38502 0.39132 0.42212 0.42412 0.43141 0.44396 0.45768 0.46723 0.47934 0.48663 0.49724 0.52115 0.53684 0.54979 0.59971 0.74612 1.00753 -3.72673732e-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 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.77867 2.55628 2.58555 2.73002 2.59689 2.73317 2.31541 2.67603 2.56977 1.91273 2.64885 2.63129 2.67079 2.63054 2.87203 2.86591 2.06166 2.62743 2.03481 2.63869 2.04865 2.04276 2.06662 2.06569 2.06321 2.06654 2.06487 2.06427 2.85901 2.06862 2.06881 2.87043 2.06675 2.06071 2.06526 2.06568 2.06531 2.06544 2.06698 2.06315 2.05830 2.07397 2.08351 2.22916 2.02586 2.01521 2.13587 2.05791 2.08872 2.01985 2.16136 2.10194 1.90556 1.84280 1.87490 1.98105 1.92965 1.92492 2.02019 2.18895 2.07387 2.09486 2.08939 2.09893 2.09789 2.09638 2.08892 2.10892 2.10156 2.07265 1.92563 1.91187 1.93891 1.89358 1.90166 1.89128 1.93232 1.90918 1.93494 1.89204 1.90110 1.89334 2.16873 1.91465 2.19980 1.87353 1.90598 1.90640 1.94046 1.94051 1.89648 1.96191 1.91753 1.81081 1.95555 1.93024 1.88087 1.93531 1.90916 1.93538 1.89175 1.89955 1.89165 1.92648 1.90594 1.95461 1.89142 1.89615 1.88784 -1.41503 2.73234 0.67808 -0.08372 3.06053 -3.13613 -0.00420 -3.13594 1.04172 -1.03010 -3.01985 0.14251 1.32238 -0.86798 -2.87491 0.46758 -2.71366 -2.85542 0.24652 3.06059 -0.07828 0.09946 -3.03941 3.11995 -0.01783 0.01868 -3.11910 -3.10965 0.03303 -0.00659 3.13608 0.01143 3.13371 -3.12086 0.00142 3.13556 -0.00987 -0.01613 3.12163 -1.06192 3.13783 1.04898 0.98855 -1.09488 3.09945 -3.12097 1.07879 -1.01006 1.07521 -3.12402 -1.03684 -1.01143 1.07253 -3.12347 3.09554 -1.10369 0.98349 3.13103 -0.02261 0.01078 3.14033 -0.00825 -3.13799 3.13226 0.00252 1.05773 -3.14002 -1.05466 3.14131 -1.05644 1.02892 -1.02638 1.05906 -3.13877 1.00391 3.08151 -1.11112 -3.10980 -1.03220 1.05836 -1.01097 1.06663 -3.12600 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00003 -0.00010 -0.00007 -0.00017 -0.00017 0.00018 0.00018 0.00018 0.00002 0.00001 -0.00009 -0.00009 -0.00009 -0.00023 -0.00022 -0.00027 -0.00026 0.00000 0.00003 0.00004 0.00007 0.00002 0.00006 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00000 0.00000 -0.00020 -0.00022 -0.00020 -0.00018 -0.00020 -0.00018 -0.00023 -0.00024 -0.00023 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00029 0.00030 0.00028 0.00030 0.00031 0.00029 0.00029 0.00030 0.00028 2.77873 2.55625 2.58552 2.73002 2.59684 2.73317 2.31540 2.67600 2.56979 1.91273 2.64885 2.63127 2.67080 2.63053 2.87201 2.86590 2.06166 2.62742 2.03481 2.63869 2.04865 2.04276 2.06662 2.06569 2.06320 2.06654 2.06486 2.06426 2.85901 2.06862 2.06881 2.87042 2.06675 2.06071 2.06525 2.06568 2.06530 2.06543 2.06697 2.06315 2.05830 2.07397 2.08353 2.22919 2.02586 2.01518 2.13589 2.05791 2.08871 2.01984 2.16136 2.10195 1.90555 1.84278 1.87488 1.98108 1.92966 1.92492 2.02019 2.18897 2.07385 2.09487 2.08940 2.09891 2.09789 2.09639 2.08891 2.10893 2.10155 2.07264 1.92564 1.91187 1.93892 1.89358 1.90166 1.89128 1.93231 1.90917 1.93494 1.89203 1.90111 1.89335 2.16874 1.91464 2.19980 1.87353 1.90598 1.90639 1.94046 1.94052 1.89648 1.96190 1.91754 1.81081 1.95554 1.93023 1.88087 1.93531 1.90916 1.93539 1.89175 1.89955 1.89165 1.92650 1.90593 1.95460 1.89142 1.89614 1.88783 -1.41507 2.73230 0.67805 -0.08382 3.06047 -3.13631 -0.00437 -3.13576 1.04189 -1.02992 -3.01983 0.14252 1.32229 -0.86806 -2.87500 0.46735 -2.71388 -2.85569 0.24626 3.06059 -0.07825 0.09950 -3.03933 3.11997 -0.01777 0.01869 -3.11905 -3.10966 0.03301 -0.00660 3.13608 0.01142 3.13371 -3.12087 0.00142 3.13554 -0.00992 -0.01614 3.12158 -1.06194 3.13782 1.04897 0.98851 -1.09492 3.09942 -3.12097 1.07879 -1.01006 1.07501 -3.12424 -1.03704 -1.01161 1.07233 -3.12366 3.09531 -1.10393 0.98327 3.13105 -0.02259 0.01080 3.14033 -0.00826 -3.13799 3.13226 0.00252 1.05772 -3.14003 -1.05467 3.14130 -1.05646 1.02890 -1.02639 1.05905 -3.13878 1.00419 3.08181 -1.11083 -3.10951 -1.03189 1.05865 -1.01069 1.06693 -3.12572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001194 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.078936e-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 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.4704 1.3527 1.3682 1.4447 1.3742 1.4463 1.2253 1.4161 1.3599 1.0122 1.4017 1.3924 1.4133 1.392 1.5198 1.5166 1.091 1.3904 1.0768 1.3963 1.0841 1.081 1.0936 1.0931 1.0918 1.0936 1.0927 1.0924 1.5129 1.0947 1.0948 1.519 1.0937 1.0905 1.0929 1.0931 1.0929 1.093 1.0938 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.932 118.8298 119.3764 127.7216 116.0734 115.4628 122.3766 117.9098 119.675 115.7288 123.8367 120.4322 109.1806 105.5847 107.4237 113.5061 110.5605 110.2896 115.7482 125.4173 118.8241 120.0266 119.713 120.2601 120.2 120.1137 119.6863 120.8321 120.4103 118.7541 110.3303 109.5422 111.0916 108.4944 108.9572 108.3626 110.7138 109.3878 110.864 108.4059 108.925 108.4802 124.2592 109.7016 126.039 107.3453 109.2045 109.2284 111.1802 111.1831 108.6605 112.409 109.8661 103.7517 112.0448 110.5943 107.7662 110.8853 109.3866 110.8892 108.3891 108.836 108.3836 110.3792 109.2022 111.9908 108.3702 108.6412 108.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -81.0752 156.5517 38.8514 -4.7971 175.3555 -179.6871 -0.2406 -179.6759 59.686 -59.0206 -173.0247 8.165 75.7665 -49.7314 -164.7203 26.7902 -155.4813 -163.6038 14.1247 175.3588 -4.4853 5.6988 -174.1452 178.7599 -1.0217 1.0703 -178.7114 -178.1698 1.8924 -0.3778 179.6844 0.6548 179.5481 -178.812 0.0813 179.6541 -0.5654 -0.9242 178.8562 -60.8435 179.7847 60.1022 56.6398 -62.732 177.5855 -178.8182 61.81 -57.8724 61.6048 -178.9932 -59.4063 -57.9506 61.4514 -178.9617 177.3611 -63.2368 56.35 179.3948 -1.2955 0.6179 179.9277 -0.4727 -179.7937 179.4654 0.1444 60.6036 -179.9097 -60.4274 179.9835 -60.5297 58.9526 -58.8072 60.6795 -179.8382 57.5197 176.5574 -63.6624 -178.1786 -59.1409 60.6393 -57.9246 61.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0349038871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 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6.532062 10.504546 11.444804 9.883895 10.912055 11.844328 10.634623 6.371313 6.529873 0.000000 9.622957 4.413975 2.007703 8.515614 7.430334 6.032167 4.364313 10.878815 3.265883 5.639513 5.300280 3.911193 11.325699 11.934094 8.459489 5.805130 1.090480 6.098271 2.159092 10.811598 6.508293 5.979385 3.639767 7.800662 11.524308 12.299413 10.676339 12.116375 12.884972 11.756816 6.324308 6.385135 1.764398 0.000000 8.578036 2.646863 4.608567 6.463032 7.130595 6.101944 3.949795 9.176941 4.828893 4.749370 6.694279 6.151806 9.262617 10.596310 7.244953 2.159226 5.851074 1.092887 6.331105 8.709782 4.569585 7.769569 6.939488 8.060183 9.869091 9.875684 8.325008 11.137445 11.183314 10.688249 3.074075 2.507262 6.674890 5.869717 0.000000 8.271753 3.335924 5.746039 6.132455 7.124781 6.337902 4.527535 8.677128 5.690536 4.940188 7.200329 6.921211 8.496882 10.166910 7.019789 2.140504 7.112993 1.093111 7.757329 8.241068 4.418768 8.261525 7.834433 8.091904 9.103237 9.006606 7.476865 10.691614 10.651561 10.429174 2.495637 2.496693 7.783207 7.190574 1.772862 0.000000 8.649409 2.645507 4.595562 6.704410 7.130700 6.108343 3.951776 9.309236 4.827025 4.752398 6.696783 6.149235 9.167175 10.771055 7.354994 2.159294 5.883746 1.092913 6.750231 9.021687 4.568319 7.772971 6.935658 8.006131 9.619495 9.831423 8.163739 11.169017 11.393446 10.998358 2.508141 3.074247 6.518069 5.801359 1.777675 1.772823 0.000000 9.251448 4.622639 2.715394 8.041476 7.225269 5.902708 4.470098 10.417314 3.514422 5.584354 5.224898 4.016653 11.132648 11.379179 8.090917 5.910397 2.158272 6.299498 1.092981 10.160554 6.423404 5.854635 3.823945 7.650067 11.504302 12.036349 10.577705 11.732139 12.280235 11.019905 6.696907 6.082031 3.080584 2.488726 5.772735 7.331658 6.415136 0.000000 9.781366 5.804195 3.393742 8.926920 7.688062 6.413812 5.387110 11.074404 4.118172 6.406256 5.405677 4.150510 11.823413 11.906906 8.745916 7.201178 2.143957 7.711969 1.093796 10.960685 7.380533 5.781095 3.506379 7.901081 12.057702 12.796163 11.352982 12.125676 12.882406 11.509230 7.831425 7.457236 2.502177 2.491629 7.317420 8.778509 7.696273 1.773283 0.000000 8.108450 4.803499 2.785286 7.269051 6.081577 4.860443 4.137965 9.373000 2.961546 4.952793 3.918792 2.827433 10.187838 10.192322 7.082700 6.135125 2.177430 6.903308 1.091772 9.231285 5.929139 4.337293 2.414335 6.332022 10.468734 11.141539 9.762022 10.458616 11.152651 9.778204 6.742927 6.218720 2.552193 3.078275 6.585187 7.912999 7.080443 1.774661 1.770010 0.000000 C14H21NO4 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7917,-.7911,-.0383;-2.4236,1.7355,-.0565;-3.9427,-.3678,-.2817;2.3947,.8542,.6958;1.6133,-1.0268,-.3824;.2099,-.8467,-.3253;-1.7665,.5416,-.1785;4.9781,-.0234,.3683;-2.5887,-.6022,-.2933;-.3802,.419,-.2043;-.5973,-1.9753,-.4417;-1.9878,-1.8486,-.4302;5.3255,.9746,-.7241;6.0643,-1.0524,.6153;2.5773,-.2227,.1406;-1.6481,2.9489,.0584;-4.8564,-1.4883,-.2412;-2.6242,4.0977,.1862;-4.9369,-2.1203,1.1378;4.7298,.4948,1.2957;.2434,1.2941,-.1351;-.1485,-2.9572,-.5408;-2.592,-2.7406,-.5188;1.9331,-1.9247,-.7228;5.5533,.4522,-1.6575;6.2049,1.5515,-.4261;4.5014,1.6691,-.8983;6.2858,-1.6084,-.3;6.9763,-.5462,.9407;5.7629,-1.7571,1.3937;-1.0202,3.0606,-.8313;-1.0001,2.8807,.9381;-4.586,-2.2163,-1.0112;-5.8157,-1.0507,-.5191;-3.2487,3.9813,1.0756;-2.0707,5.0362,.274;-3.2705,4.1596,-.693;-5.2397,-1.3772,1.8799;-5.6844,-2.9187,1.1245;-3.9828,-2.5524,1.4458; 0.6258811 0.1581095 0.1307446 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= 560 559 560 560 560 MxSgAt= 40 MxSgA2= 40. 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= 544 RedAO= T EigKep= 1.12D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 3.99D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 40 MxSgA2= 40. 1 7.80195930e-01 -1.51657847e+00 -1.76357984e-02 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 8 8 8 8 7 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 1 1 1 1 1 -0.007852908 -0.011848243 -0.001393749 0.008914236 0.004981902 0.000892136 0.007045835 0.008014514 0.001934739 0.000812665 0.016765765 -0.000181419 -0.000201102 -0.004813071 0.000183224 0.003469474 0.000928829 0.000221403 -0.002763556 -0.007105012 -0.000406821 -0.008901262 0.005298987 -0.001639594 -0.008029870 -0.000460738 -0.000530923 -0.003986652 0.005461111 -0.000254853 -0.000396665 -0.005240669 -0.000013706 0.002092371 -0.006489371 0.000307505 -0.000672009 0.002208522 0.003957647 -0.002617597 -0.001458157 -0.002466729 0.007444594 -0.004275800 0.000974091 -0.006058270 0.009605307 -0.000261006 0.008615361 -0.008215910 0.001409310 0.001212861 0.002548799 0.000020735 0.000509267 -0.001783558 -0.003546213 0.002483973 -0.000549108 0.000217553 -0.000467305 -0.001240226 -0.000084926 -0.000962520 -0.000860590 -0.000069451 0.001089952 0.000684390 -0.000130354 -0.002570412 -0.000329828 -0.000281318 0.000297340 -0.002337827 0.000224829 -0.001906892 0.001013359 -0.000613713 0.002406403 0.000292376 -0.000394038 0.000902050 -0.001376133 0.001677542 -0.001769972 0.001325705 0.000107400 0.001865877 -0.000331184 -0.001262378 0.000077060 -0.001349914 0.001080413 0.000236799 -0.001248107 -0.001118881 -0.001441386 0.000262714 0.000683016 0.000331749 0.001382258 0.000486763 0.001274128 -0.001129053 -0.001765734 -0.001477769 0.002241843 -0.000064045 0.000996355 -0.001190368 0.001929216 0.000278699 0.002362908 -0.000457582 0.001740414 -0.001723850 0.000349960 -0.002021317 -0.000022571 0.000279949 0.016765765 0.003654111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -902.111532459464 -902.111533568423 -0.000001108959 -902.111533568465 -0.000000000042 -902.111533581695 -0.000000013230 -902.111533582451 -0.000000000756 -902.111533582541 -0.000000000090 -902.111533582598 -0.000000000057 -902.111533583 7 8.982855331286e+02 -4.987365887542e+03 1.746666553855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414932712 LenY= 1414615180 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) PT164713.500S 2024-09-19T15:18:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N 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 H H H H H -0.039948 -0.230228 -0.215478 -0.455762 -0.404731 0.320449 -0.303769 -0.046256 -0.929811 1.005958 -1.113481 0.516885 -0.362965 -0.486355 0.277182 0.024237 -0.191334 -0.660224 -0.403376 0.180242 0.194579 0.154411 0.173401 0.374526 0.162226 0.162707 0.160175 0.159148 0.166935 0.156967 0.177833 0.177437 0.170185 0.179570 0.154410 0.166187 0.154414 0.156554 0.160872 0.156226 -0.00000 -19.16619 -19.15709 -19.15398 -19.11193 -14.35665 -10.33492 -10.24015 -10.23486 -10.23182 -10.22433 -10.22071 -10.22039 -10.17727 -10.17498 -10.17369 -10.15751 -10.15729 -10.15641 -10.15625 -1.11562 -1.07610 -1.05468 -1.02600 -0.95356 -0.85643 -0.79801 -0.78069 -0.76530 -0.74664 -0.72858 -0.69212 -0.66998 -0.64261 -0.62996 -0.60526 -0.59087 -0.57426 -0.55477 -0.54567 -0.52004 -0.50070 -0.49410 -0.48612 -0.48311 -0.46672 -0.45583 -0.45210 -0.45153 -0.43683 -0.42627 -0.41985 -0.40813 -0.39941 -0.39512 -0.39177 -0.38740 -0.38632 -0.38040 -0.37675 -0.37062 -0.36089 -0.35812 -0.34734 -0.34216 -0.33794 -0.32723 -0.32170 -0.31099 -0.29938 -0.29014 -0.24582 -0.20738 -0.01418 -0.00793 0.00444 0.01397 0.01829 0.02701 0.02830 0.03066 0.03455 0.03692 0.04416 0.04457 0.04598 0.05090 0.05734 0.06273 0.06342 0.06925 0.07057 0.07533 0.07783 0.08000 0.08185 0.08433 0.08923 0.09180 0.09585 0.10222 0.10280 0.10629 0.11207 0.11668 0.12000 0.12087 0.12784 0.12880 0.13704 0.13919 0.14065 0.14500 0.14870 0.15010 0.15389 0.15556 0.16206 0.16497 0.16869 0.17345 0.17766 0.18134 0.18462 0.19140 0.19283 0.19452 0.19596 0.20154 0.20616 0.20841 0.20943 0.21590 0.21700 0.21870 0.22005 0.22041 0.22623 0.22956 0.23470 0.23821 0.24107 0.24224 0.24724 0.24863 0.25182 0.25698 0.26049 0.26073 0.26569 0.26743 0.27169 0.27253 0.27585 0.28106 0.28238 0.28775 0.28871 0.29187 0.29753 0.29916 0.30295 0.30847 0.31344 0.31481 0.31652 0.32336 0.32908 0.33616 0.33832 0.34239 0.34907 0.35251 0.36047 0.36298 0.36814 0.37392 0.37590 0.39075 0.39633 0.40088 0.40218 0.40652 0.41700 0.42110 0.42545 0.43099 0.43875 0.44172 0.44969 0.46347 0.47024 0.47860 0.48169 0.49690 0.50289 0.50928 0.51829 0.52502 0.53378 0.53573 0.54786 0.55268 0.55990 0.56511 0.56877 0.57753 0.58453 0.58957 0.59341 0.60497 0.60827 0.61690 0.62098 0.62155 0.63239 0.63704 0.64173 0.64660 0.65296 0.65506 0.66222 0.66909 0.67196 0.67799 0.68044 0.68273 0.69097 0.69703 0.70097 0.70201 0.70717 0.71369 0.71533 0.72476 0.73043 0.73213 0.74066 0.74361 0.74462 0.75394 0.75904 0.76196 0.76839 0.77934 0.79895 0.80491 0.81983 0.83980 0.85881 0.86563 0.87453 0.89228 0.90520 0.91576 0.92330 0.92811 0.93981 0.94307 0.95434 0.96269 0.96593 0.97181 0.98725 1.00385 1.01209 1.01364 1.01619 1.02102 1.02769 1.03540 1.04798 1.06583 1.07646 1.08433 1.09290 1.09926 1.11071 1.13110 1.14404 1.15024 1.16313 1.16928 1.20537 1.20772 1.21451 1.22453 1.24059 1.24387 1.25503 1.27006 1.28568 1.29380 1.30239 1.31430 1.32934 1.34253 1.36150 1.37380 1.39318 1.42001 1.42574 1.44339 1.44822 1.45967 1.46493 1.46514 1.46581 1.47742 1.48249 1.50428 1.51296 1.53374 1.53906 1.54532 1.54689 1.55304 1.55727 1.56924 1.57242 1.57571 1.57835 1.58069 1.58619 1.58830 1.59134 1.60658 1.61426 1.61711 1.62316 1.63038 1.64737 1.65559 1.66019 1.66490 1.68078 1.68340 1.68784 1.69385 1.69866 1.70810 1.71031 1.73984 1.74014 1.74678 1.75992 1.77627 1.78444 1.78963 1.79525 1.80853 1.82265 1.82969 1.84149 1.85230 1.86825 1.87120 1.87970 1.88395 1.89453 1.90347 1.91906 1.93890 1.94804 1.95888 1.97136 1.98835 1.99237 2.00321 2.02264 2.03127 2.04304 2.04858 2.05839 2.06442 2.07233 2.10866 2.11385 2.12254 2.12841 2.14509 2.14876 2.16640 2.18598 2.21428 2.21907 2.23052 2.25064 2.26525 2.27196 2.27752 2.29066 2.31337 2.33022 2.35006 2.36423 2.36867 2.37484 2.38609 2.42729 2.44637 2.46539 2.46907 2.47233 2.47927 2.50026 2.50158 2.51122 2.52578 2.53186 2.53364 2.54003 2.55825 2.56040 2.57570 2.58266 2.58825 2.59437 2.60135 2.60965 2.62027 2.62930 2.63796 2.64259 2.65846 2.66100 2.67167 2.67583 2.67619 2.68571 2.70082 2.70702 2.72437 2.73237 2.74458 2.76107 2.76786 2.78342 2.79334 2.80108 2.81989 2.82556 2.83227 2.84023 2.86348 2.87344 2.88544 2.88828 2.90153 2.92116 2.92668 2.94004 2.94684 2.95680 2.98025 3.00426 3.02617 3.06226 3.06573 3.08822 3.09683 3.10622 3.11356 3.11731 3.14024 3.17067 3.18147 3.20966 3.22177 3.23765 3.28145 3.30333 3.32702 3.33520 3.36042 3.36557 3.38847 3.40812 3.41298 3.46664 3.53880 3.58562 3.61455 3.65847 3.74187 3.78796 3.80440 3.81300 3.82075 3.82276 3.82611 3.82743 3.84070 3.84274 3.85504 3.86181 3.90774 3.95540 4.01234 4.02274 4.05584 4.11017 4.11403 4.18637 4.19110 4.20910 4.22783 4.28896 4.31737 4.32030 4.81734 4.86285 5.02456 5.03543 5.05555 5.08405 5.08971 5.25074 5.32717 5.40142 5.49585 5.69406 5.74941 5.87550 5.89209 23.60917 23.80298 23.84359 23.86654 23.87979 23.92704 23.94720 23.96789 23.98030 23.98537 23.99239 24.04724 24.09817 24.18069 35.63411 49.91811 49.94035 50.01069 50.01988 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 38 39 40 O O O O N 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 H H H H H -0.065931 -0.228800 -0.227633 -0.464201 -0.337165 0.343784 -0.743016 -0.030441 -0.894113 1.192662 -0.867177 0.547387 -0.363829 -0.505431 0.144566 0.011851 -0.180608 -0.641233 -0.403779 0.182106 0.184488 0.161525 0.175227 0.362474 0.162695 0.164456 0.162826 0.161074 0.169349 0.157486 0.177874 0.179596 0.173912 0.181266 0.155443 0.168135 0.155439 0.157650 0.162054 0.158032 -0.00000 7.80382902e-01 -1.39362475e+00 -4.58202108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9835 -3.5422 -1.1646 4.2235 -91.7122 -96.8950 -117.9229 7.6104 -2.1140 0.8718 10.4645 5.2817 -15.7462 7.6104 -2.1140 0.8718 84.0660 9.1785 3.8155 -32.5859 -59.5852 9.4559 4.9433 2.0268 -7.7602 -5.9336 -7247.9382 -1988.5583 -346.3267 334.0898 76.4373 -25.7474 26.4886 3.9051 0.8793 -1678.4358 -1460.3784 -425.3602 9.5353 -2.5464 -22.2507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -902.1115336 5.726E-9 4.684E-6 8.0368444,3.6138269,-11.6506714,-5.334773,-1.9953695,1.5066159 C01 [X(C14H21N1O4)] -0.763322 -1.4576447 0.2318364 0.000024407 0.000002333 0.000005391 -0.000003090 -0.000009498 -0.000000404 -0.000013740 -0.000006079 -0.000002202 -0.000000068 -0.000015121 0.000001823 0.000005150 0.000005474 0.000001851 -0.000004461 -0.000006921 0.000000131 -0.000003751 0.000007412 0.000000247 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7829,-.8487,-.1638;2.3839,1.7422,.3575;3.9366,-.3479,.3037;-2.4026,.9077,-.6184;-1.6074,-1.0993,.1882;-.2067,-.8914,.188;1.7465,.5335,.2889;-4.9752,-.0478,-.4784;2.5871,-.6021,.2519;.3624,.3872,.2669;.6186,-2.0124,.1546;2.0066,-1.8641,.1915;-5.3613,.7731,.741;-6.0377,-1.0457,-.897;-2.5759,-.2418,-.2314;1.5886,2.9474,.4056;4.8711,-1.4361,.1185;2.5459,4.1172,.4687;4.9891,-1.8569,-1.3363;-4.719,.605,-1.3142;-.2756,1.2534,.3137;.186,-3.0048,.0989;2.6252,-2.75,.1609;-1.9172,-2.0423,.3862;-5.597,.1156,1.5825;-6.2453,1.374,.5123;-4.5534,1.4469,1.0329;-6.2662,-1.7337,-.0782;-6.9525,-.5111,-1.1639;-5.7089,-1.6235,-1.7638;.9422,2.9172,1.2885;.9586,2.9995,-.4882;4.5997,-2.2736,.7673;5.8169,-1.0296,.4781;3.189,4.1425,-.4146;1.9771,5.0498,.508;3.1743,4.0589,1.361;5.2922,-1.0081,-1.9546;5.7506,-2.6371,-1.4245;4.0489,-2.2535,-1.7246; Gaussian 16 GINC-HAMILTON26 ALCAMI Optimization diethofencarb CONF16 water EM64L-G16RevC.01 114 C1[X(C14H21NO4)] 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7829,-.8487,-.1638;2.3839,1.7422,.3575;3.9366,-.3479,.3037;-2.4026,.9077,-.6184;-1.6074,-1.0993,.1882;-.2067,-.8914,.188;1.7465,.5335,.2889;-4.9752,-.0478,-.4784;2.5871,-.6021,.2519;.3624,.3872,.2669;.6186,-2.0124,.1546;2.0066,-1.8641,.1915;-5.3613,.7731,.741;-6.0377,-1.0457,-.897;-2.5759,-.2418,-.2314;1.5886,2.9474,.4056;4.8711,-1.4361,.1185;2.5459,4.1172,.4687;4.9891,-1.8569,-1.3363;-4.719,.605,-1.3142;-.2756,1.2534,.3137;.186,-3.0048,.0989;2.6252,-2.75,.1609;-1.9172,-2.0423,.3862;-5.597,.1156,1.5825;-6.2453,1.374,.5123;-4.5534,1.4469,1.0329;-6.2662,-1.7337,-.0782;-6.9525,-.5111,-1.1639;-5.7089,-1.6235,-1.7638;.9422,2.9172,1.2885;.9586,2.9995,-.4882;4.5997,-2.2736,.7673;5.8169,-1.0296,.4781;3.189,4.1425,-.4146;1.9771,5.0498,.508;3.1743,4.0589,1.361;5.2922,-1.0081,-1.9546;5.7506,-2.6371,-1.4245;4.0489,-2.2535,-1.7246; Optimization diethofencarb CONF16 water 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 38 39 40 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.4704 1.3527 1.3682 1.4447 1.3742 1.4463 1.2253 1.4161 1.3599 1.0122 1.4017 1.3924 1.4133 1.392 1.5198 1.5166 1.091 1.3904 1.0768 1.3963 1.0841 1.081 1.0936 1.0931 1.0918 1.0936 1.0927 1.0924 1.5129 1.0947 1.0948 1.519 1.0937 1.0905 1.0929 1.0931 1.0929 1.093 1.0938 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.932 118.8298 119.3764 127.7216 116.0734 115.4628 122.3766 117.9098 119.675 115.7288 123.8367 120.4322 109.1806 105.5847 107.4237 113.5061 110.5605 110.2896 115.7482 125.4173 118.8241 120.0266 119.713 120.2601 120.2 120.1137 119.6863 120.8321 120.4103 118.7541 110.3303 109.5422 111.0916 108.4944 108.9572 108.3626 110.7138 109.3878 110.864 108.4059 108.925 108.4802 124.2592 109.7016 126.039 107.3453 109.2045 109.2284 111.1802 111.1831 108.6605 112.409 109.8661 103.7517 112.0448 110.5943 107.7662 110.8853 109.3866 110.8892 108.3891 108.836 108.3836 110.3792 109.2022 111.9908 108.3702 108.6412 108.165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -81.0752 156.5517 38.8514 -4.7971 175.3555 -179.6871 -0.2406 -179.6759 59.686 -59.0206 -173.0247 8.165 75.7665 -49.7314 -164.7203 26.7902 -155.4813 -163.6038 14.1247 175.3588 -4.4853 5.6988 -174.1452 178.7599 -1.0217 1.0703 -178.7114 -178.1698 1.8924 -0.3778 179.6844 0.6548 179.5481 -178.812 0.0813 179.6541 -0.5654 -0.9242 178.8562 -60.8435 179.7847 60.1022 56.6398 -62.732 177.5855 -178.8182 61.81 -57.8724 61.6048 -178.9932 -59.4063 -57.9506 61.4514 -178.9617 177.3611 -63.2368 56.35 179.3948 -1.2955 0.6179 179.9277 -0.4727 -179.7937 179.4654 0.1444 60.6036 -179.9097 -60.4274 179.9835 -60.5297 58.9526 -58.8072 60.6795 -179.8382 57.5197 176.5574 -63.6624 -178.1786 -59.1409 60.6393 -57.9246 61.1132 -179.1067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00193 0.00231 0.00243 0.00264 0.00320 0.00330 0.00387 0.00499 0.00921 0.01422 0.01478 0.01671 0.01697 0.01774 0.02063 0.02301 0.02360 0.02370 0.02669 0.02894 0.03062 0.03729 0.04246 0.04313 0.04320 0.04355 0.04413 0.04433 0.04496 0.04545 0.04656 0.04694 0.05801 0.06258 0.06345 0.06839 0.08213 0.09683 0.09885 0.11353 0.11738 0.12151 0.12197 0.12200 0.12272 0.12328 0.12426 0.12454 0.12593 0.12724 0.13371 0.13569 0.13692 0.14569 0.14713 0.16348 0.16466 0.17456 0.18092 0.18385 0.18597 0.19261 0.19674 0.20601 0.20998 0.22006 0.22406 0.23710 0.23783 0.25423 0.27818 0.28122 0.28476 0.29003 0.29293 0.30428 0.31378 0.31612 0.31944 0.32514 0.32985 0.33224 0.33332 0.33417 0.33449 0.33463 0.33581 0.33597 0.33614 0.33754 0.34150 0.34165 0.34203 0.34299 0.34415 0.34768 0.34802 0.35246 0.35665 0.35972 0.36576 0.38585 0.40654 0.43883 0.45067 0.45505 0.45877 0.48707 0.49505 0.52510 0.53259 0.54657 0.76018 Angle between quadratic step and forces= 80.10 degrees. 1 2 0.00062963 0.00000024 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.77867 2.55628 2.58555 2.73002 2.59689 2.73317 2.31541 2.67603 2.56977 1.91273 2.64885 2.63129 2.67079 2.63054 2.87203 2.86591 2.06166 2.62743 2.03481 2.63869 2.04865 2.04276 2.06662 2.06569 2.06321 2.06654 2.06487 2.06427 2.85901 2.06862 2.06881 2.87043 2.06675 2.06071 2.06526 2.06568 2.06531 2.06544 2.06698 2.06315 2.05830 2.07397 2.08351 2.22916 2.02586 2.01521 2.13587 2.05791 2.08872 2.01985 2.16136 2.10194 1.90556 1.84280 1.87490 1.98105 1.92965 1.92492 2.02019 2.18895 2.07387 2.09486 2.08939 2.09893 2.09789 2.09638 2.08892 2.10892 2.10156 2.07265 1.92563 1.91187 1.93891 1.89358 1.90166 1.89128 1.93232 1.90918 1.93494 1.89204 1.90110 1.89334 2.16873 1.91465 2.19980 1.87353 1.90598 1.90640 1.94046 1.94051 1.89648 1.96191 1.91753 1.81081 1.95555 1.93024 1.88087 1.93531 1.90916 1.93538 1.89175 1.89955 1.89165 1.92648 1.90594 1.95461 1.89142 1.89615 1.88784 -1.41503 2.73234 0.67808 -0.08372 3.06053 -3.13613 -0.00420 -3.13594 1.04172 -1.03010 -3.01985 0.14251 1.32238 -0.86798 -2.87491 0.46758 -2.71366 -2.85542 0.24652 3.06059 -0.07828 0.09946 -3.03941 3.11995 -0.01783 0.01868 -3.11910 -3.10965 0.03303 -0.00659 3.13608 0.01143 3.13371 -3.12086 0.00142 3.13556 -0.00987 -0.01613 3.12163 -1.06192 3.13783 1.04898 0.98855 -1.09488 3.09945 -3.12097 1.07879 -1.01006 1.07521 -3.12402 -1.03684 -1.01143 1.07253 -3.12347 3.09554 -1.10369 0.98349 3.13103 -0.02261 0.01078 3.14033 -0.00825 -3.13799 3.13226 0.00252 1.05773 -3.14002 -1.05466 3.14131 -1.05644 1.02892 -1.02638 1.05906 -3.13877 1.00391 3.08151 -1.11112 -3.10980 -1.03220 1.05836 -1.01097 1.06663 -3.12600 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00055 0.00058 0.00055 0.00053 0.00057 0.00054 2.77874 2.55622 2.58552 2.73000 2.59685 2.73316 2.31540 2.67598 2.56978 1.91273 2.64885 2.63128 2.67079 2.63052 2.87201 2.86589 2.06165 2.62741 2.03480 2.63868 2.04865 2.04277 2.06661 2.06568 2.06320 2.06653 2.06486 2.06426 2.85901 2.06861 2.06880 2.87042 2.06674 2.06070 2.06525 2.06567 2.06530 2.06542 2.06697 2.06315 2.05832 2.07396 2.08351 2.22922 2.02582 2.01517 2.13592 2.05788 2.08871 2.01984 2.16135 2.10196 1.90551 1.84279 1.87489 1.98109 1.92967 1.92492 2.02019 2.18896 2.07385 2.09486 2.08939 2.09893 2.09790 2.09638 2.08891 2.10893 2.10156 2.07264 1.92564 1.91187 1.93891 1.89358 1.90166 1.89128 1.93232 1.90917 1.93495 1.89202 1.90110 1.89335 2.16875 1.91464 2.19979 1.87353 1.90598 1.90640 1.94046 1.94050 1.89648 1.96190 1.91754 1.81082 1.95554 1.93023 1.88087 1.93531 1.90916 1.93539 1.89175 1.89954 1.89165 1.92651 1.90594 1.95458 1.89143 1.89614 1.88783 -1.41519 2.73217 0.67792 -0.08384 3.06042 -3.13630 -0.00435 -3.13576 1.04189 -1.02994 -3.01974 0.14261 1.32227 -0.86807 -2.87501 0.46703 -2.71419 -2.85617 0.24580 3.06054 -0.07832 0.09961 -3.03925 3.12000 -0.01776 0.01870 -3.11905 -3.10969 0.03298 -0.00661 3.13606 0.01143 3.13371 -3.12087 0.00141 3.13553 -0.00992 -0.01614 3.12159 -1.06197 3.13778 1.04894 0.98848 -1.09496 3.09939 -3.12099 1.07876 -1.01008 1.07494 -3.12432 -1.03712 -1.01166 1.07227 -3.12371 3.09525 -1.10400 0.98320 3.13105 -0.02258 0.01080 3.14035 -0.00825 -3.13800 3.13227 0.00251 1.05772 -3.14003 -1.05467 3.14129 -1.05646 1.02891 -1.02640 1.05904 -3.13878 1.00445 3.08208 -1.11058 -3.10926 -1.03163 1.05890 -1.01044 1.06719 -3.12546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002723 0.000630 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.876837e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 852 563 72 72 1440.3229958067 40 40 40 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 -0.0350831286 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.709248 0.000000 7.749790 2.604304 0.000000 2.279738 4.955699 6.527745 0.000000 2.217966 4.902374 5.595851 2.304575 0.000000 3.593737 3.698038 4.180318 2.951123 1.416093 0.000000 5.717499 1.368213 2.360803 4.263588 3.731607 2.419770 0.000000 1.470410 7.619629 8.951028 2.747901 3.590533 4.888203 6.790275 0.000000 6.388256 2.355501 1.374213 5.285211 4.224313 2.809385 1.413320 7.617618 0.000000 4.346984 2.435318 3.649190 2.949502 2.468991 1.401709 1.392022 5.406861 2.434793 0.000000 4.563841 4.153813 3.715009 4.272254 2.406255 1.392418 2.787732 5.962464 2.423419 2.415818 0.000000 5.888542 3.629784 2.456865 5.270616 3.694025 2.417562 2.413588 7.245178 1.390376 2.788794 1.396335 0.000000 2.437291 7.814994 9.375395 3.258875 4.231180 5.444842 7.126203 1.519815 8.081256 5.756223 6.622823 7.844870 0.000000 2.379143 8.959296 10.070435 4.136136 4.561534 5.933091 8.030795 1.516572 8.712203 6.660956 6.807816 8.158684 2.539378 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3.385455 8.638405 10.328533 4.032668 5.266130 6.457712 8.038983 2.148529 9.054459 6.685446 7.662160 8.870252 1.093117 2.807914 4.077828 7.991076 11.472864 9.209369 11.834985 2.501412 5.974196 7.791434 9.788589 5.515450 1.774627 0.000000 2.701106 6.976311 8.708176 2.764704 3.984392 5.007526 6.409099 2.167055 7.469565 5.086692 6.283912 7.396195 1.091802 3.484375 2.891518 6.353687 9.897949 7.605855 10.372397 2.499069 4.342121 6.569019 8.361011 4.420736 1.778702 1.771693 0.000000 2.637631 9.332470 10.303483 4.711297 4.709286 6.123549 8.335331 2.160805 8.931344 6.968121 6.894358 8.278159 2.788097 1.093566 3.983402 9.156646 11.143005 10.591741 11.326009 3.064417 6.705425 6.578559 8.952443 4.384610 2.573941 3.163357 3.779452 0.000000 3.340706 9.724171 10.988686 4.797102 5.544696 6.890430 8.881100 2.143395 9.644437 7.507383 7.830302 9.161436 2.794515 1.092680 4.482931 9.347446 11.928854 10.691401 12.018381 2.501286 7.062363 7.666205 9.924682 5.486506 3.126067 2.619772 3.796729 1.773250 0.000000 2.620956 9.017786 9.946636 4.318624 4.572408 5.883849 8.027990 2.161778 8.598159 6.710161 6.623336 7.962964 3.483979 1.092363 3.751383 8.879890 10.747756 10.299571 10.709023 2.479479 6.489412 6.334569 8.627276 4.378907 3.772837 3.801746 4.310908 1.778768 1.773102 0.000000 6.214369 2.079839 4.538415 4.343027 4.882988 4.127511 2.707089 6.850455 4.020684 2.789433 5.068642 5.019683 6.680675 8.318654 4.966530 1.094664 5.979708 2.164249 6.786660 6.646078 2.280724 6.087506 6.018442 5.795471 7.120214 7.392160 5.694613 8.686729 8.949485 8.612266 0.000000 6.115248 2.080216 4.549742 3.961072 4.882837 4.117522 2.702928 6.670545 4.021321 2.783816 5.064326 5.021389 6.812459 8.091927 4.802566 1.094766 5.945601 2.164362 6.367737 6.217077 2.283722 6.082214 6.021269 5.869823 7.455313 7.452495 5.925084 8.646892 8.681379 8.213071 1.778674 0.000000 8.553634 4.604859 2.088801 7.814911 6.343692 5.034598 4.031041 9.908795 2.666509 5.028446 4.036391 2.687665 10.416522 10.836541 7.524233 6.037865 1.093678 6.719374 2.179550 9.972837 6.034389 4.523511 2.119746 6.532062 10.504546 11.444804 9.883895 10.912055 11.844328 10.634623 6.371313 6.529873 0.000000 9.622957 4.413975 2.007703 8.515614 7.430334 6.032167 4.364313 10.878815 3.265883 5.639513 5.300280 3.911193 11.325699 11.934094 8.459489 5.805130 1.090480 6.098271 2.159092 10.811598 6.508293 5.979385 3.639767 7.800662 11.524308 12.299413 10.676339 12.116375 12.884972 11.756816 6.324308 6.385135 1.764398 0.000000 8.578036 2.646863 4.608567 6.463032 7.130595 6.101944 3.949795 9.176941 4.828893 4.749370 6.694279 6.151806 9.262617 10.596310 7.244953 2.159226 5.851074 1.092887 6.331105 8.709782 4.569585 7.769569 6.939488 8.060183 9.869091 9.875684 8.325008 11.137445 11.183314 10.688249 3.074075 2.507262 6.674890 5.869717 0.000000 8.271753 3.335924 5.746039 6.132455 7.124781 6.337902 4.527535 8.677128 5.690536 4.940188 7.200329 6.921211 8.496882 10.166910 7.019789 2.140504 7.112993 1.093111 7.757329 8.241068 4.418768 8.261525 7.834433 8.091904 9.103237 9.006606 7.476865 10.691614 10.651561 10.429174 2.495637 2.496693 7.783207 7.190574 1.772862 0.000000 8.649409 2.645507 4.595562 6.704410 7.130700 6.108343 3.951776 9.309236 4.827025 4.752398 6.696783 6.149235 9.167175 10.771055 7.354994 2.159294 5.883746 1.092913 6.750231 9.021687 4.568319 7.772971 6.935658 8.006131 9.619495 9.831423 8.163739 11.169017 11.393446 10.998358 2.508141 3.074247 6.518069 5.801359 1.777675 1.772823 0.000000 9.251448 4.622639 2.715394 8.041476 7.225269 5.902708 4.470098 10.417314 3.514422 5.584354 5.224898 4.016653 11.132648 11.379179 8.090917 5.910397 2.158272 6.299498 1.092981 10.160554 6.423404 5.854635 3.823945 7.650067 11.504302 12.036349 10.577705 11.732139 12.280235 11.019905 6.696907 6.082031 3.080584 2.488726 5.772735 7.331658 6.415136 0.000000 9.781366 5.804195 3.393742 8.926920 7.688062 6.413812 5.387110 11.074404 4.118172 6.406256 5.405677 4.150510 11.823413 11.906906 8.745916 7.201178 2.143957 7.711969 1.093796 10.960685 7.380533 5.781095 3.506379 7.901081 12.057702 12.796163 11.352982 12.125676 12.882406 11.509230 7.831425 7.457236 2.502177 2.491629 7.317420 8.778509 7.696273 1.773283 0.000000 8.108450 4.803499 2.785286 7.269051 6.081577 4.860443 4.137965 9.373000 2.961546 4.952793 3.918792 2.827433 10.187838 10.192322 7.082700 6.135125 2.177430 6.903308 1.091772 9.231285 5.929139 4.337293 2.414335 6.332022 10.468734 11.141539 9.762022 10.458616 11.152651 9.778204 6.742927 6.218720 2.552193 3.078275 6.585187 7.912999 7.080443 1.774661 1.770010 0.000000 C14H21NO4 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7917,-.7911,-.0383;-2.4236,1.7355,-.0565;-3.9427,-.3678,-.2817;2.3947,.8542,.6958;1.6133,-1.0268,-.3824;.2099,-.8467,-.3253;-1.7665,.5416,-.1785;4.9781,-.0234,.3683;-2.5887,-.6022,-.2933;-.3802,.419,-.2043;-.5973,-1.9753,-.4417;-1.9878,-1.8486,-.4302;5.3255,.9746,-.7241;6.0643,-1.0524,.6153;2.5773,-.2227,.1406;-1.6481,2.9489,.0584;-4.8564,-1.4883,-.2412;-2.6242,4.0977,.1862;-4.9369,-2.1203,1.1378;4.7298,.4948,1.2957;.2434,1.2941,-.1351;-.1485,-2.9572,-.5408;-2.592,-2.7406,-.5188;1.9331,-1.9247,-.7228;5.5533,.4522,-1.6575;6.2049,1.5515,-.4261;4.5014,1.6691,-.8983;6.2858,-1.6084,-.3;6.9763,-.5462,.9407;5.7629,-1.7571,1.3937;-1.0202,3.0606,-.8313;-1.0001,2.8807,.9381;-4.586,-2.2163,-1.0112;-5.8157,-1.0507,-.5191;-3.2487,3.9813,1.0756;-2.0707,5.0362,.274;-3.2705,4.1596,-.693;-5.2397,-1.3772,1.8799;-5.6844,-2.9187,1.1245;-3.9828,-2.5524,1.4458; 0.6258811 0.1581095 0.1307446 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= 544 RedAO= T EigKep= 1.12D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 3.99D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.111533582488 -902.111533582 1 8.982855333928e+02 -4.987365881975e+03 1.746666548023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414932712 LenY= 1414615180 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12425 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= 730000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 2.37D+02 9.15D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 3.61D+01 1.17D+00. 120 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 3.44D-01 6.82D-02. 120 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 1.26D-03 3.93D-03. 120 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 3.04D-06 1.18D-04. 94 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 4.89D-09 4.08D-06. 32 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 7.33D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.00D-09 XBig12= 9.25D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 729 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.149 4.544 290.969 3.661 14.859 199.657 332.014 -1.216 297.485 3.029 18.549 201.564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47203.800S 2024-09-19T16:57:17.000 -19.16619 -19.15709 -19.15398 -19.11193 -14.35665 -10.33492 -10.24015 -10.23486 -10.23182 -10.22433 -10.22071 -10.22039 -10.17727 -10.17498 -10.17369 -10.15751 -10.15729 -10.15641 -10.15625 -1.11562 -1.07610 -1.05468 -1.02600 -0.95356 -0.85643 -0.79801 -0.78069 -0.76530 -0.74664 -0.72858 -0.69212 -0.66998 -0.64261 -0.62996 -0.60526 -0.59087 -0.57426 -0.55477 -0.54567 -0.52004 -0.50070 -0.49410 -0.48612 -0.48311 -0.46672 -0.45583 -0.45210 -0.45153 -0.43683 -0.42627 -0.41985 -0.40813 -0.39941 -0.39512 -0.39177 -0.38740 -0.38632 -0.38040 -0.37675 -0.37062 -0.36089 -0.35812 -0.34734 -0.34216 -0.33794 -0.32723 -0.32170 -0.31099 -0.29938 -0.29014 -0.24582 -0.20738 -0.01418 -0.00793 0.00444 0.01397 0.01829 0.02701 0.02830 0.03066 0.03455 0.03692 0.04416 0.04457 0.04598 0.05090 0.05734 0.06273 0.06342 0.06925 0.07057 0.07533 0.07783 0.08000 0.08185 0.08433 0.08923 0.09180 0.09585 0.10222 0.10280 0.10629 0.11207 0.11668 0.12000 0.12087 0.12784 0.12880 0.13704 0.13919 0.14065 0.14500 0.14870 0.15010 0.15389 0.15556 0.16206 0.16497 0.16869 0.17345 0.17766 0.18134 0.18462 0.19140 0.19283 0.19452 0.19596 0.20154 0.20616 0.20841 0.20943 0.21590 0.21700 0.21870 0.22005 0.22041 0.22623 0.22956 0.23470 0.23821 0.24107 0.24224 0.24724 0.24863 0.25182 0.25698 0.26049 0.26073 0.26569 0.26743 0.27169 0.27253 0.27585 0.28106 0.28238 0.28775 0.28871 0.29187 0.29753 0.29916 0.30295 0.30847 0.31344 0.31481 0.31652 0.32336 0.32908 0.33616 0.33832 0.34239 0.34907 0.35251 0.36047 0.36298 0.36814 0.37392 0.37590 0.39075 0.39633 0.40088 0.40218 0.40652 0.41700 0.42110 0.42545 0.43099 0.43875 0.44172 0.44969 0.46347 0.47024 0.47860 0.48169 0.49690 0.50289 0.50928 0.51829 0.52502 0.53378 0.53573 0.54786 0.55268 0.55990 0.56511 0.56877 0.57753 0.58453 0.58957 0.59341 0.60497 0.60827 0.61690 0.62098 0.62155 0.63239 0.63704 0.64173 0.64660 0.65296 0.65506 0.66222 0.66909 0.67196 0.67799 0.68044 0.68273 0.69097 0.69703 0.70097 0.70201 0.70717 0.71369 0.71533 0.72476 0.73043 0.73213 0.74066 0.74361 0.74462 0.75394 0.75904 0.76196 0.76839 0.77934 0.79895 0.80491 0.81983 0.83980 0.85881 0.86563 0.87453 0.89228 0.90520 0.91576 0.92330 0.92811 0.93981 0.94307 0.95434 0.96269 0.96593 0.97181 0.98725 1.00385 1.01209 1.01364 1.01619 1.02102 1.02769 1.03540 1.04798 1.06583 1.07646 1.08433 1.09290 1.09926 1.11071 1.13110 1.14404 1.15024 1.16313 1.16928 1.20537 1.20772 1.21451 1.22453 1.24059 1.24387 1.25503 1.27006 1.28568 1.29380 1.30239 1.31430 1.32934 1.34253 1.36150 1.37380 1.39318 1.42001 1.42574 1.44339 1.44822 1.45967 1.46493 1.46514 1.46581 1.47742 1.48249 1.50428 1.51296 1.53374 1.53906 1.54532 1.54689 1.55304 1.55727 1.56924 1.57242 1.57571 1.57835 1.58069 1.58619 1.58830 1.59134 1.60658 1.61426 1.61711 1.62316 1.63038 1.64737 1.65559 1.66019 1.66490 1.68078 1.68340 1.68784 1.69385 1.69866 1.70810 1.71031 1.73984 1.74014 1.74678 1.75992 1.77627 1.78444 1.78963 1.79525 1.80853 1.82265 1.82969 1.84149 1.85230 1.86825 1.87120 1.87970 1.88395 1.89453 1.90347 1.91906 1.93890 1.94804 1.95888 1.97136 1.98835 1.99237 2.00321 2.02264 2.03127 2.04304 2.04858 2.05839 2.06442 2.07233 2.10866 2.11385 2.12254 2.12841 2.14509 2.14876 2.16640 2.18598 2.21428 2.21907 2.23052 2.25064 2.26525 2.27196 2.27752 2.29066 2.31337 2.33022 2.35006 2.36423 2.36867 2.37484 2.38609 2.42729 2.44637 2.46539 2.46907 2.47233 2.47927 2.50026 2.50158 2.51122 2.52578 2.53186 2.53364 2.54003 2.55825 2.56040 2.57570 2.58266 2.58825 2.59437 2.60135 2.60965 2.62027 2.62930 2.63796 2.64259 2.65846 2.66100 2.67167 2.67583 2.67619 2.68571 2.70082 2.70702 2.72437 2.73237 2.74458 2.76107 2.76786 2.78342 2.79334 2.80108 2.81989 2.82556 2.83227 2.84023 2.86348 2.87344 2.88544 2.88828 2.90153 2.92116 2.92668 2.94004 2.94684 2.95680 2.98025 3.00426 3.02617 3.06226 3.06573 3.08822 3.09683 3.10622 3.11356 3.11731 3.14024 3.17067 3.18147 3.20966 3.22177 3.23765 3.28145 3.30333 3.32702 3.33520 3.36042 3.36557 3.38847 3.40812 3.41298 3.46664 3.53880 3.58562 3.61455 3.65847 3.74187 3.78796 3.80440 3.81300 3.82075 3.82276 3.82611 3.82743 3.84070 3.84274 3.85504 3.86181 3.90774 3.95540 4.01234 4.02274 4.05584 4.11017 4.11403 4.18637 4.19110 4.20910 4.22783 4.28896 4.31737 4.32030 4.81734 4.86285 5.02456 5.03543 5.05555 5.08405 5.08971 5.25074 5.32717 5.40142 5.49585 5.69406 5.74941 5.87550 5.89209 23.60917 23.80298 23.84359 23.86654 23.87979 23.92704 23.94720 23.96789 23.98030 23.98537 23.99239 24.04724 24.09817 24.18069 35.63411 49.91811 49.94035 50.01069 50.01988 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 38 39 40 O O O O N 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 H H H H H -0.065931 -0.228800 -0.227633 -0.464201 -0.337166 0.343785 -0.743016 -0.030441 -0.894113 1.192661 -0.867177 0.547387 -0.363829 -0.505431 0.144566 0.011851 -0.180608 -0.641233 -0.403779 0.182106 0.184488 0.161525 0.175227 0.362474 0.162695 0.164456 0.162826 0.161074 0.169349 0.157486 0.177874 0.179596 0.173912 0.181266 0.155443 0.168135 0.155439 0.157650 0.162054 0.158032 -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 O O O O N C C C C C C C C C C C C C C -0.065931 -0.228800 -0.227633 -0.464201 0.025308 0.343785 -0.743016 0.151665 -0.894113 1.377150 -0.705652 0.722614 0.126148 -0.017521 0.144566 0.369322 0.174570 -0.162216 0.073955 0.00000 7.80382972e-01 -1.39362457e+00 -4.58201835e-01 3.42149341e+02 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Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H21NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7829,-.8487,-.1638;2.3839,1.7422,.3575;3.9366,-.3479,.3037;-2.4026,.9077,-.6184;-1.6074,-1.0993,.1882;-.2067,-.8914,.188;1.7465,.5335,.2889;-4.9752,-.0478,-.4784;2.5871,-.6021,.2519;.3624,.3872,.2669;.6186,-2.0124,.1546;2.0066,-1.8641,.1915;-5.3613,.7731,.741;-6.0377,-1.0457,-.897;-2.5759,-.2418,-.2314;1.5886,2.9474,.4056;4.8711,-1.4361,.1185;2.5459,4.1172,.4687;4.9891,-1.8569,-1.3363;-4.719,.605,-1.3142;-.2756,1.2534,.3137;.186,-3.0048,.0989;2.6252,-2.75,.1609;-1.9172,-2.0423,.3862;-5.597,.1156,1.5825;-6.2453,1.374,.5123;-4.5534,1.4469,1.0329;-6.2662,-1.7337,-.0782;-6.9525,-.5111,-1.1639;-5.7089,-1.6235,-1.7638;.9422,2.9172,1.2885;.9586,2.9995,-.4882;4.5997,-2.2736,.7673;5.8169,-1.0296,.4781;3.189,4.1425,-.4146;1.9771,5.0498,.508;3.1743,4.0589,1.361;5.2922,-1.0081,-1.9546;5.7506,-2.6371,-1.4245;4.0489,-2.2535,-1.7246; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diethofencarb CONF16 water 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 38 39 40 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 563 A 544 A 544 852 563 72 72 1440.3229958067 40 40 40 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 -0.0350831286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.709248 0.000000 7.749790 2.604304 0.000000 2.279738 4.955699 6.527745 0.000000 2.217966 4.902374 5.595851 2.304575 0.000000 3.593737 3.698038 4.180318 2.951123 1.416093 0.000000 5.717499 1.368213 2.360803 4.263588 3.731607 2.419770 0.000000 1.470410 7.619629 8.951028 2.747901 3.590533 4.888203 6.790275 0.000000 6.388256 2.355501 1.374213 5.285211 4.224313 2.809385 1.413320 7.617618 0.000000 4.346984 2.435318 3.649190 2.949502 2.468991 1.401709 1.392022 5.406861 2.434793 0.000000 4.563841 4.153813 3.715009 4.272254 2.406255 1.392418 2.787732 5.962464 2.423419 2.415818 0.000000 5.888542 3.629784 2.456865 5.270616 3.694025 2.417562 2.413588 7.245178 1.390376 2.788794 1.396335 0.000000 2.437291 7.814994 9.375395 3.258875 4.231180 5.444842 7.126203 1.519815 8.081256 5.756223 6.622823 7.844870 0.000000 2.379143 8.959296 10.070435 4.136136 4.561534 5.933091 8.030795 1.516572 8.712203 6.660956 6.807816 8.158684 2.539378 0.000000 1.352723 5.374224 6.535227 1.225264 1.359864 2.492173 4.422071 2.419795 5.197991 3.045841 3.672680 4.879474 3.119968 3.615712 0.000000 6.602129 1.444664 4.047457 4.597659 5.161142 4.243386 2.421846 7.268851 3.690425 2.842068 5.059910 4.834295 7.289846 8.706446 5.283910 0.000000 8.678516 4.042940 1.446333 7.677457 6.487668 5.107407 3.697508 9.961608 2.435225 4.865738 4.291524 2.897267 10.486683 10.962907 7.550261 5.483788 0.000000 8.069380 2.383113 4.679586 5.997516 6.673893 5.722021 3.676217 8.649354 4.724496 4.326849 6.433104 6.011960 8.589636 10.109368 6.761953 1.512925 6.030647 0.000000 8.907201 4.754963 2.464578 7.924324 6.812611 5.500132 4.343880 10.163428 3.141074 5.386315 4.620367 3.351016 10.879427 11.065261 7.813928 6.138230 1.518966 6.702008 0.000000 2.076791 7.385089 8.856908 2.437586 3.852781 4.985698 6.661712 1.090985 7.568928 5.326153 6.123596 7.320997 2.159796 2.153537 2.546113 6.944888 9.909079 8.264044 10.015419 0.000000 4.116789 2.704403 4.506283 2.347826 2.706366 2.149521 2.146586 4.940287 3.411966 1.076774 3.389674 3.865456 5.126159 6.320834 2.797117 2.520617 5.810364 4.023277 6.333489 4.776465 0.000000 4.524330 5.237562 4.600857 4.745864 2.618269 2.151465 3.871812 5.976205 3.400224 3.400765 1.084098 2.150443 6.742184 6.600265 3.920600 6.122904 4.940828 7.511960 5.142660 6.251922 4.288517 0.000000 6.692058 4.503025 2.740483 6.266174 4.543190 3.387438 3.401454 8.091754 2.150175 3.869602 2.137870 1.080984 8.748285 8.892056 5.787568 5.796077 2.602395 6.874601 2.937216 8.207894 4.946224 2.453251 0.000000 2.282131 5.729108 6.094579 3.154022 1.012174 2.071178 4.479598 3.751983 4.730773 3.333651 2.546503 3.932599 4.462567 4.429254 2.014260 6.098210 6.820555 7.606981 7.120198 4.213090 3.682612 2.330689 4.602649 0.000000 2.696423 8.236597 9.630142 3.959317 4.397377 5.658133 7.468312 2.158874 8.322554 6.108945 6.723181 7.979268 1.093608 2.773175 3.541953 7.812693 10.683323 9.141207 11.156854 3.066166 5.587660 6.736559 8.822543 4.430486 0.000000 3.385455 8.638405 10.328533 4.032668 5.266130 6.457712 8.038983 2.148529 9.054459 6.685446 7.662160 8.870252 1.093117 2.807914 4.077828 7.991076 11.472864 9.209369 11.834985 2.501412 5.974196 7.791434 9.788589 5.515450 1.774627 0.000000 2.701106 6.976311 8.708176 2.764704 3.984392 5.007526 6.409099 2.167055 7.469565 5.086692 6.283912 7.396195 1.091802 3.484375 2.891518 6.353687 9.897949 7.605855 10.372397 2.499069 4.342121 6.569019 8.361011 4.420736 1.778702 1.771693 0.000000 2.637631 9.332470 10.303483 4.711297 4.709286 6.123549 8.335331 2.160805 8.931344 6.968121 6.894358 8.278159 2.788097 1.093566 3.983402 9.156646 11.143005 10.591741 11.326009 3.064417 6.705425 6.578559 8.952443 4.384610 2.573941 3.163357 3.779452 0.000000 3.340706 9.724171 10.988686 4.797102 5.544696 6.890430 8.881100 2.143395 9.644437 7.507383 7.830302 9.161436 2.794515 1.092680 4.482931 9.347446 11.928854 10.691401 12.018381 2.501286 7.062363 7.666205 9.924682 5.486506 3.126067 2.619772 3.796729 1.773250 0.000000 2.620956 9.017786 9.946636 4.318624 4.572408 5.883849 8.027990 2.161778 8.598159 6.710161 6.623336 7.962964 3.483979 1.092363 3.751383 8.879890 10.747756 10.299571 10.709023 2.479479 6.489412 6.334569 8.627276 4.378907 3.772837 3.801746 4.310908 1.778768 1.773102 0.000000 6.214369 2.079839 4.538415 4.343027 4.882988 4.127511 2.707089 6.850455 4.020684 2.789433 5.068642 5.019683 6.680675 8.318654 4.966530 1.094664 5.979708 2.164249 6.786660 6.646078 2.280724 6.087506 6.018442 5.795471 7.120214 7.392160 5.694613 8.686729 8.949485 8.612266 0.000000 6.115248 2.080216 4.549742 3.961072 4.882837 4.117522 2.702928 6.670545 4.021321 2.783816 5.064326 5.021389 6.812459 8.091927 4.802566 1.094766 5.945601 2.164362 6.367737 6.217077 2.283722 6.082214 6.021269 5.869823 7.455313 7.452495 5.925084 8.646892 8.681379 8.213071 1.778674 0.000000 8.553634 4.604859 2.088801 7.814911 6.343692 5.034598 4.031041 9.908795 2.666509 5.028446 4.036391 2.687665 10.416522 10.836541 7.524233 6.037865 1.093678 6.719374 2.179550 9.972837 6.034389 4.523511 2.119746 6.532062 10.504546 11.444804 9.883895 10.912055 11.844328 10.634623 6.371313 6.529873 0.000000 9.622957 4.413975 2.007703 8.515614 7.430334 6.032167 4.364313 10.878815 3.265883 5.639513 5.300280 3.911193 11.325699 11.934094 8.459489 5.805130 1.090480 6.098271 2.159092 10.811598 6.508293 5.979385 3.639767 7.800662 11.524308 12.299413 10.676339 12.116375 12.884972 11.756816 6.324308 6.385135 1.764398 0.000000 8.578036 2.646863 4.608567 6.463032 7.130595 6.101944 3.949795 9.176941 4.828893 4.749370 6.694279 6.151806 9.262617 10.596310 7.244953 2.159226 5.851074 1.092887 6.331105 8.709782 4.569585 7.769569 6.939488 8.060183 9.869091 9.875684 8.325008 11.137445 11.183314 10.688249 3.074075 2.507262 6.674890 5.869717 0.000000 8.271753 3.335924 5.746039 6.132455 7.124781 6.337902 4.527535 8.677128 5.690536 4.940188 7.200329 6.921211 8.496882 10.166910 7.019789 2.140504 7.112993 1.093111 7.757329 8.241068 4.418768 8.261525 7.834433 8.091904 9.103237 9.006606 7.476865 10.691614 10.651561 10.429174 2.495637 2.496693 7.783207 7.190574 1.772862 0.000000 8.649409 2.645507 4.595562 6.704410 7.130700 6.108343 3.951776 9.309236 4.827025 4.752398 6.696783 6.149235 9.167175 10.771055 7.354994 2.159294 5.883746 1.092913 6.750231 9.021687 4.568319 7.772971 6.935658 8.006131 9.619495 9.831423 8.163739 11.169017 11.393446 10.998358 2.508141 3.074247 6.518069 5.801359 1.777675 1.772823 0.000000 9.251448 4.622639 2.715394 8.041476 7.225269 5.902708 4.470098 10.417314 3.514422 5.584354 5.224898 4.016653 11.132648 11.379179 8.090917 5.910397 2.158272 6.299498 1.092981 10.160554 6.423404 5.854635 3.823945 7.650067 11.504302 12.036349 10.577705 11.732139 12.280235 11.019905 6.696907 6.082031 3.080584 2.488726 5.772735 7.331658 6.415136 0.000000 9.781366 5.804195 3.393742 8.926920 7.688062 6.413812 5.387110 11.074404 4.118172 6.406256 5.405677 4.150510 11.823413 11.906906 8.745916 7.201178 2.143957 7.711969 1.093796 10.960685 7.380533 5.781095 3.506379 7.901081 12.057702 12.796163 11.352982 12.125676 12.882406 11.509230 7.831425 7.457236 2.502177 2.491629 7.317420 8.778509 7.696273 1.773283 0.000000 8.108450 4.803499 2.785286 7.269051 6.081577 4.860443 4.137965 9.373000 2.961546 4.952793 3.918792 2.827433 10.187838 10.192322 7.082700 6.135125 2.177430 6.903308 1.091772 9.231285 5.929139 4.337293 2.414335 6.332022 10.468734 11.141539 9.762022 10.458616 11.152651 9.778204 6.742927 6.218720 2.552193 3.078275 6.585187 7.912999 7.080443 1.774661 1.770010 0.000000 C14H21NO4 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7917,-.7911,-.0383;-2.4236,1.7355,-.0565;-3.9427,-.3678,-.2817;2.3947,.8542,.6958;1.6133,-1.0268,-.3824;.2099,-.8467,-.3253;-1.7665,.5416,-.1785;4.9781,-.0234,.3683;-2.5887,-.6022,-.2933;-.3802,.419,-.2043;-.5973,-1.9753,-.4417;-1.9878,-1.8486,-.4302;5.3255,.9746,-.7241;6.0643,-1.0524,.6153;2.5773,-.2227,.1406;-1.6481,2.9489,.0584;-4.8564,-1.4883,-.2412;-2.6242,4.0977,.1862;-4.9369,-2.1203,1.1378;4.7298,.4948,1.2957;.2434,1.2941,-.1351;-.1485,-2.9572,-.5408;-2.592,-2.7406,-.5188;1.9331,-1.9247,-.7228;5.5533,.4522,-1.6575;6.2049,1.5515,-.4261;4.5014,1.6691,-.8983;6.2858,-1.6084,-.3;6.9763,-.5462,.9407;5.7629,-1.7571,1.3937;-1.0202,3.0606,-.8313;-1.0001,2.8807,.9381;-4.586,-2.2163,-1.0112;-5.8157,-1.0507,-.5191;-3.2487,3.9813,1.0756;-2.0707,5.0362,.274;-3.2705,4.1596,-.693;-5.2397,-1.3772,1.8799;-5.6844,-2.9187,1.1245;-3.9828,-2.5524,1.4458; 0.6258811 0.1581095 0.1307446 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= 544 RedAO= T EigKep= 1.12D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 3.99D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.111533582578 -902.111533583 1 8.982855328415e+02 -4.987365881457e+03 1.746666548056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414932712 LenY= 1414615180 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. PT444.200S 2024-09-19T16:58:15.000 -19.16619 -19.15709 -19.15398 -19.11193 -14.35665 -10.33492 -10.24015 -10.23486 -10.23182 -10.22433 -10.22071 -10.22039 -10.17727 -10.17498 -10.17369 -10.15751 -10.15729 -10.15641 -10.15625 -1.11562 -1.07610 -1.05468 -1.02600 -0.95356 -0.85643 -0.79801 -0.78069 -0.76530 -0.74664 -0.72858 -0.69212 -0.66998 -0.64261 -0.62996 -0.60526 -0.59087 -0.57426 -0.55477 -0.54567 -0.52004 -0.50070 -0.49410 -0.48612 -0.48311 -0.46672 -0.45583 -0.45210 -0.45153 -0.43683 -0.42627 -0.41985 -0.40813 -0.39941 -0.39512 -0.39177 -0.38740 -0.38632 -0.38040 -0.37675 -0.37062 -0.36089 -0.35812 -0.34734 -0.34216 -0.33794 -0.32723 -0.32170 -0.31099 -0.29938 -0.29014 -0.24582 -0.20738 -0.01418 -0.00793 0.00444 0.01397 0.01829 0.02701 0.02830 0.03066 0.03455 0.03692 0.04416 0.04457 0.04598 0.05090 0.05734 0.06273 0.06342 0.06925 0.07057 0.07533 0.07783 0.08000 0.08185 0.08433 0.08923 0.09180 0.09585 0.10222 0.10280 0.10629 0.11207 0.11668 0.12000 0.12087 0.12784 0.12880 0.13704 0.13919 0.14065 0.14500 0.14870 0.15010 0.15389 0.15556 0.16206 0.16497 0.16869 0.17345 0.17766 0.18134 0.18462 0.19140 0.19283 0.19452 0.19596 0.20154 0.20616 0.20841 0.20943 0.21590 0.21700 0.21870 0.22005 0.22041 0.22623 0.22956 0.23470 0.23821 0.24107 0.24224 0.24724 0.24863 0.25182 0.25698 0.26049 0.26073 0.26569 0.26743 0.27169 0.27253 0.27585 0.28106 0.28238 0.28775 0.28871 0.29187 0.29753 0.29916 0.30295 0.30847 0.31344 0.31481 0.31652 0.32336 0.32908 0.33616 0.33832 0.34239 0.34907 0.35251 0.36047 0.36298 0.36814 0.37392 0.37590 0.39075 0.39633 0.40088 0.40218 0.40652 0.41700 0.42110 0.42545 0.43099 0.43875 0.44172 0.44969 0.46347 0.47024 0.47860 0.48169 0.49690 0.50289 0.50928 0.51829 0.52502 0.53378 0.53573 0.54786 0.55268 0.55990 0.56511 0.56877 0.57753 0.58453 0.58957 0.59341 0.60497 0.60827 0.61690 0.62098 0.62155 0.63239 0.63704 0.64173 0.64660 0.65296 0.65506 0.66222 0.66909 0.67196 0.67799 0.68044 0.68273 0.69097 0.69703 0.70097 0.70201 0.70717 0.71369 0.71533 0.72476 0.73043 0.73213 0.74066 0.74361 0.74462 0.75394 0.75904 0.76196 0.76839 0.77934 0.79895 0.80491 0.81983 0.83980 0.85881 0.86563 0.87453 0.89228 0.90520 0.91576 0.92330 0.92811 0.93981 0.94307 0.95434 0.96269 0.96593 0.97181 0.98725 1.00385 1.01209 1.01364 1.01619 1.02102 1.02769 1.03540 1.04798 1.06583 1.07646 1.08433 1.09290 1.09926 1.11071 1.13110 1.14404 1.15024 1.16313 1.16928 1.20537 1.20772 1.21451 1.22453 1.24059 1.24387 1.25503 1.27006 1.28568 1.29380 1.30239 1.31430 1.32934 1.34253 1.36150 1.37380 1.39318 1.42001 1.42574 1.44339 1.44822 1.45967 1.46493 1.46514 1.46581 1.47742 1.48249 1.50428 1.51296 1.53374 1.53906 1.54532 1.54689 1.55304 1.55727 1.56924 1.57242 1.57571 1.57835 1.58069 1.58619 1.58830 1.59134 1.60658 1.61426 1.61711 1.62316 1.63038 1.64737 1.65559 1.66019 1.66490 1.68078 1.68340 1.68784 1.69385 1.69866 1.70810 1.71031 1.73984 1.74014 1.74678 1.75992 1.77627 1.78444 1.78963 1.79525 1.80853 1.82265 1.82969 1.84149 1.85230 1.86825 1.87120 1.87970 1.88395 1.89453 1.90347 1.91906 1.93890 1.94804 1.95888 1.97136 1.98835 1.99237 2.00321 2.02264 2.03127 2.04304 2.04858 2.05839 2.06442 2.07233 2.10866 2.11385 2.12254 2.12841 2.14509 2.14876 2.16640 2.18598 2.21428 2.21907 2.23052 2.25064 2.26525 2.27196 2.27752 2.29066 2.31337 2.33022 2.35006 2.36423 2.36867 2.37484 2.38609 2.42729 2.44637 2.46539 2.46907 2.47233 2.47927 2.50026 2.50158 2.51122 2.52578 2.53186 2.53364 2.54003 2.55825 2.56040 2.57570 2.58266 2.58825 2.59437 2.60135 2.60965 2.62027 2.62930 2.63796 2.64259 2.65846 2.66100 2.67167 2.67583 2.67619 2.68571 2.70082 2.70702 2.72437 2.73237 2.74458 2.76107 2.76786 2.78342 2.79334 2.80108 2.81989 2.82556 2.83227 2.84023 2.86348 2.87344 2.88544 2.88828 2.90153 2.92116 2.92668 2.94004 2.94684 2.95680 2.98025 3.00426 3.02617 3.06226 3.06573 3.08822 3.09683 3.10622 3.11356 3.11731 3.14024 3.17067 3.18147 3.20966 3.22177 3.23765 3.28145 3.30333 3.32702 3.33520 3.36042 3.36557 3.38847 3.40812 3.41298 3.46664 3.53880 3.58562 3.61455 3.65847 3.74187 3.78796 3.80440 3.81300 3.82075 3.82276 3.82611 3.82743 3.84070 3.84274 3.85504 3.86181 3.90774 3.95540 4.01234 4.02274 4.05584 4.11017 4.11403 4.18637 4.19110 4.20910 4.22783 4.28896 4.31737 4.32030 4.81734 4.86285 5.02456 5.03543 5.05555 5.08405 5.08971 5.25074 5.32717 5.40142 5.49585 5.69406 5.74941 5.87550 5.89209 23.60917 23.80298 23.84359 23.86654 23.87979 23.92704 23.94720 23.96789 23.98030 23.98537 23.99239 24.04724 24.09817 24.18069 35.63411 49.91811 49.94035 50.01069 50.01988 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 38 39 40 O O O O N 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 H H H H H -0.065931 -0.228800 -0.227632 -0.464202 -0.337165 0.343785 -0.743016 -0.030441 -0.894113 1.192662 -0.867177 0.547387 -0.363829 -0.505431 0.144566 0.011851 -0.180609 -0.641233 -0.403779 0.182106 0.184488 0.161525 0.175227 0.362474 0.162695 0.164456 0.162826 0.161074 0.169349 0.157486 0.177874 0.179596 0.173912 0.181266 0.155443 0.168135 0.155439 0.157650 0.162054 0.158032 -0.00000 1.9835 -3.5422 -1.1646 4.2235 -91.7122 -96.8950 -117.9229 7.6104 -2.1140 0.8718 10.4645 5.2817 -15.7462 7.6104 -2.1140 0.8718 84.0660 9.1785 3.8155 -32.5859 -59.5851 9.4559 4.9433 2.0268 -7.7602 -5.9336 -7247.9383 -1988.5583 -346.3267 334.0897 76.4373 -25.7474 26.4886 3.9051 0.8793 -1678.4358 -1460.3785 -425.3602 9.5353 -2.5464 -22.2507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction diethofencarb CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.1115336 RMSD=4.952e-09 Dipole=-0.7633221,-1.4576447,0.2318364 Quadrupole=8.0368445,3.6138268,-11.6506712,-5.3347718,-1.9953698,1.5066158 PG=C01 [X(C14H21N1O4)] 0 -3.7828904067 -0.8487462588 -0.1638383132 0 2.3838797898 1.7422196342 0.3575498189 0 3.9365564399 -0.3479211053 0.3036608643 0 -2.402569598 0.9077487337 -0.6184182577 0 -1.6074202371 -1.0992798496 0.1882044636 0 -0.2066738907 -0.8913667509 0.1880243311 0 1.746509337 0.533479246 0.2889108901 0 -4.9751866023 -0.0477626374 -0.4784202781 0 2.5870518511 -0.6021223841 0.2518795411 0 0.3623693448 0.387211844 0.2668592679 0 0.6186143303 -2.0123540957 0.1546261381 0 2.0065653922 -1.8640777649 0.1914588533 0 -5.3613016349 0.7730631565 0.7410052063 0 -6.03767114 -1.0457271024 -0.896970923 0 -2.5758648302 -0.2418012734 -0.2314100546 0 1.5886495303 2.9473558015 0.405614858 0 4.8711221131 -1.4361196896 0.1184876726 0 2.5459318293 4.1172159459 0.4687126075 0 4.9890699904 -1.8569001592 -1.3362601071 0 -4.7190348236 0.6049764063 -1.3142224426 0 -0.275611995 1.2533678863 0.3137221796 0 0.1859772676 -3.0048173351 0.0988505839 0 2.6251729579 -2.7500341714 0.1609174092 0 -1.9171624811 -2.0423410401 0.3861747203 0 -5.5970368135 0.1155639566 1.5824930075 0 -6.2452873773 1.3740340959 0.5122948302 0 -4.5533822273 1.4469258791 1.0329085514 0 -6.2661737151 -1.7336554436 -0.0781746381 0 -6.9524753279 -0.5110710839 -1.1638514703 0 -5.7088687855 -1.6234624147 -1.7637852339 0 0.942207762 2.9172239186 1.2885052417 0 0.958643166 2.9994888786 -0.4881895429 0 4.5996655742 -2.2736357542 0.767339993 0 5.8169295278 -1.0295692498 0.4780861647 0 3.1889822728 4.1425264165 -0.4146029986 0 1.9770887453 5.0498292439 0.5079786769 0 3.174267197 4.058897443 1.3610426924 0 5.2921894092 -1.0081442951 -1.9545968209 0 5.7506195089 -2.6370589358 -1.4244900139 0 4.0489393314 -2.2534843207 -1.7246435504 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H21NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7829,-.8487,-.1638;2.3839,1.7422,.3575;3.9366,-.3479,.3037;-2.4026,.9077,-.6184;-1.6074,-1.0993,.1882;-.2067,-.8914,.188;1.7465,.5335,.2889;-4.9752,-.0478,-.4784;2.5871,-.6021,.2519;.3624,.3872,.2669;.6186,-2.0124,.1546;2.0066,-1.8641,.1915;-5.3613,.7731,.741;-6.0377,-1.0457,-.897;-2.5759,-.2418,-.2314;1.5886,2.9474,.4056;4.8711,-1.4361,.1185;2.5459,4.1172,.4687;4.9891,-1.8569,-1.3363;-4.719,.605,-1.3142;-.2756,1.2534,.3137;.186,-3.0048,.0989;2.6252,-2.75,.1609;-1.9172,-2.0423,.3862;-5.597,.1156,1.5825;-6.2453,1.374,.5123;-4.5534,1.4469,1.0329;-6.2662,-1.7337,-.0782;-6.9525,-.5111,-1.1639;-5.7089,-1.6235,-1.7638;.9422,2.9172,1.2885;.9586,2.9995,-.4882;4.5997,-2.2736,.7673;5.8169,-1.0296,.4781;3.189,4.1425,-.4146;1.9771,5.0498,.508;3.1743,4.0589,1.361;5.2922,-1.0081,-1.9546;5.7506,-2.6371,-1.4245;4.0489,-2.2535,-1.7246; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 diethofencarb CONF16 water 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 38 39 40 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 563 A 544 A 544 852 563 72 72 1440.3229958067 40 40 40 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 -0.0350831286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.709248 0.000000 7.749790 2.604304 0.000000 2.279738 4.955699 6.527745 0.000000 2.217966 4.902374 5.595851 2.304575 0.000000 3.593737 3.698038 4.180318 2.951123 1.416093 0.000000 5.717499 1.368213 2.360803 4.263588 3.731607 2.419770 0.000000 1.470410 7.619629 8.951028 2.747901 3.590533 4.888203 6.790275 0.000000 6.388256 2.355501 1.374213 5.285211 4.224313 2.809385 1.413320 7.617618 0.000000 4.346984 2.435318 3.649190 2.949502 2.468991 1.401709 1.392022 5.406861 2.434793 0.000000 4.563841 4.153813 3.715009 4.272254 2.406255 1.392418 2.787732 5.962464 2.423419 2.415818 0.000000 5.888542 3.629784 2.456865 5.270616 3.694025 2.417562 2.413588 7.245178 1.390376 2.788794 1.396335 0.000000 2.437291 7.814994 9.375395 3.258875 4.231180 5.444842 7.126203 1.519815 8.081256 5.756223 6.622823 7.844870 0.000000 2.379143 8.959296 10.070435 4.136136 4.561534 5.933091 8.030795 1.516572 8.712203 6.660956 6.807816 8.158684 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2.347826 2.706366 2.149521 2.146586 4.940287 3.411966 1.076774 3.389674 3.865456 5.126159 6.320834 2.797117 2.520617 5.810364 4.023277 6.333489 4.776465 0.000000 4.524330 5.237562 4.600857 4.745864 2.618269 2.151465 3.871812 5.976205 3.400224 3.400765 1.084098 2.150443 6.742184 6.600265 3.920600 6.122904 4.940828 7.511960 5.142660 6.251922 4.288517 0.000000 6.692058 4.503025 2.740483 6.266174 4.543190 3.387438 3.401454 8.091754 2.150175 3.869602 2.137870 1.080984 8.748285 8.892056 5.787568 5.796077 2.602395 6.874601 2.937216 8.207894 4.946224 2.453251 0.000000 2.282131 5.729108 6.094579 3.154022 1.012174 2.071178 4.479598 3.751983 4.730773 3.333651 2.546503 3.932599 4.462567 4.429254 2.014260 6.098210 6.820555 7.606981 7.120198 4.213090 3.682612 2.330689 4.602649 0.000000 2.696423 8.236597 9.630142 3.959317 4.397377 5.658133 7.468312 2.158874 8.322554 6.108945 6.723181 7.979268 1.093608 2.773175 3.541953 7.812693 10.683323 9.141207 11.156854 3.066166 5.587660 6.736559 8.822543 4.430486 0.000000 3.385455 8.638405 10.328533 4.032668 5.266130 6.457712 8.038983 2.148529 9.054459 6.685446 7.662160 8.870252 1.093117 2.807914 4.077828 7.991076 11.472864 9.209369 11.834985 2.501412 5.974196 7.791434 9.788589 5.515450 1.774627 0.000000 2.701106 6.976311 8.708176 2.764704 3.984392 5.007526 6.409099 2.167055 7.469565 5.086692 6.283912 7.396195 1.091802 3.484375 2.891518 6.353687 9.897949 7.605855 10.372397 2.499069 4.342121 6.569019 8.361011 4.420736 1.778702 1.771693 0.000000 2.637631 9.332470 10.303483 4.711297 4.709286 6.123549 8.335331 2.160805 8.931344 6.968121 6.894358 8.278159 2.788097 1.093566 3.983402 9.156646 11.143005 10.591741 11.326009 3.064417 6.705425 6.578559 8.952443 4.384610 2.573941 3.163357 3.779452 0.000000 3.340706 9.724171 10.988686 4.797102 5.544696 6.890430 8.881100 2.143395 9.644437 7.507383 7.830302 9.161436 2.794515 1.092680 4.482931 9.347446 11.928854 10.691401 12.018381 2.501286 7.062363 7.666205 9.924682 5.486506 3.126067 2.619772 3.796729 1.773250 0.000000 2.620956 9.017786 9.946636 4.318624 4.572408 5.883849 8.027990 2.161778 8.598159 6.710161 6.623336 7.962964 3.483979 1.092363 3.751383 8.879890 10.747756 10.299571 10.709023 2.479479 6.489412 6.334569 8.627276 4.378907 3.772837 3.801746 4.310908 1.778768 1.773102 0.000000 6.214369 2.079839 4.538415 4.343027 4.882988 4.127511 2.707089 6.850455 4.020684 2.789433 5.068642 5.019683 6.680675 8.318654 4.966530 1.094664 5.979708 2.164249 6.786660 6.646078 2.280724 6.087506 6.018442 5.795471 7.120214 7.392160 5.694613 8.686729 8.949485 8.612266 0.000000 6.115248 2.080216 4.549742 3.961072 4.882837 4.117522 2.702928 6.670545 4.021321 2.783816 5.064326 5.021389 6.812459 8.091927 4.802566 1.094766 5.945601 2.164362 6.367737 6.217077 2.283722 6.082214 6.021269 5.869823 7.455313 7.452495 5.925084 8.646892 8.681379 8.213071 1.778674 0.000000 8.553634 4.604859 2.088801 7.814911 6.343692 5.034598 4.031041 9.908795 2.666509 5.028446 4.036391 2.687665 10.416522 10.836541 7.524233 6.037865 1.093678 6.719374 2.179550 9.972837 6.034389 4.523511 2.119746 6.532062 10.504546 11.444804 9.883895 10.912055 11.844328 10.634623 6.371313 6.529873 0.000000 9.622957 4.413975 2.007703 8.515614 7.430334 6.032167 4.364313 10.878815 3.265883 5.639513 5.300280 3.911193 11.325699 11.934094 8.459489 5.805130 1.090480 6.098271 2.159092 10.811598 6.508293 5.979385 3.639767 7.800662 11.524308 12.299413 10.676339 12.116375 12.884972 11.756816 6.324308 6.385135 1.764398 0.000000 8.578036 2.646863 4.608567 6.463032 7.130595 6.101944 3.949795 9.176941 4.828893 4.749370 6.694279 6.151806 9.262617 10.596310 7.244953 2.159226 5.851074 1.092887 6.331105 8.709782 4.569585 7.769569 6.939488 8.060183 9.869091 9.875684 8.325008 11.137445 11.183314 10.688249 3.074075 2.507262 6.674890 5.869717 0.000000 8.271753 3.335924 5.746039 6.132455 7.124781 6.337902 4.527535 8.677128 5.690536 4.940188 7.200329 6.921211 8.496882 10.166910 7.019789 2.140504 7.112993 1.093111 7.757329 8.241068 4.418768 8.261525 7.834433 8.091904 9.103237 9.006606 7.476865 10.691614 10.651561 10.429174 2.495637 2.496693 7.783207 7.190574 1.772862 0.000000 8.649409 2.645507 4.595562 6.704410 7.130700 6.108343 3.951776 9.309236 4.827025 4.752398 6.696783 6.149235 9.167175 10.771055 7.354994 2.159294 5.883746 1.092913 6.750231 9.021687 4.568319 7.772971 6.935658 8.006131 9.619495 9.831423 8.163739 11.169017 11.393446 10.998358 2.508141 3.074247 6.518069 5.801359 1.777675 1.772823 0.000000 9.251448 4.622639 2.715394 8.041476 7.225269 5.902708 4.470098 10.417314 3.514422 5.584354 5.224898 4.016653 11.132648 11.379179 8.090917 5.910397 2.158272 6.299498 1.092981 10.160554 6.423404 5.854635 3.823945 7.650067 11.504302 12.036349 10.577705 11.732139 12.280235 11.019905 6.696907 6.082031 3.080584 2.488726 5.772735 7.331658 6.415136 0.000000 9.781366 5.804195 3.393742 8.926920 7.688062 6.413812 5.387110 11.074404 4.118172 6.406256 5.405677 4.150510 11.823413 11.906906 8.745916 7.201178 2.143957 7.711969 1.093796 10.960685 7.380533 5.781095 3.506379 7.901081 12.057702 12.796163 11.352982 12.125676 12.882406 11.509230 7.831425 7.457236 2.502177 2.491629 7.317420 8.778509 7.696273 1.773283 0.000000 8.108450 4.803499 2.785286 7.269051 6.081577 4.860443 4.137965 9.373000 2.961546 4.952793 3.918792 2.827433 10.187838 10.192322 7.082700 6.135125 2.177430 6.903308 1.091772 9.231285 5.929139 4.337293 2.414335 6.332022 10.468734 11.141539 9.762022 10.458616 11.152651 9.778204 6.742927 6.218720 2.552193 3.078275 6.585187 7.912999 7.080443 1.774661 1.770010 0.000000 C14H21NO4 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7917,-.7911,-.0383;-2.4236,1.7355,-.0565;-3.9427,-.3678,-.2817;2.3947,.8542,.6958;1.6133,-1.0268,-.3824;.2099,-.8467,-.3253;-1.7665,.5416,-.1785;4.9781,-.0234,.3683;-2.5887,-.6022,-.2933;-.3802,.419,-.2043;-.5973,-1.9753,-.4417;-1.9878,-1.8486,-.4302;5.3255,.9746,-.7241;6.0643,-1.0524,.6153;2.5773,-.2227,.1406;-1.6481,2.9489,.0584;-4.8564,-1.4883,-.2412;-2.6242,4.0977,.1862;-4.9369,-2.1203,1.1378;4.7298,.4948,1.2957;.2434,1.2941,-.1351;-.1485,-2.9572,-.5408;-2.592,-2.7406,-.5188;1.9331,-1.9247,-.7228;5.5533,.4522,-1.6575;6.2049,1.5515,-.4261;4.5014,1.6691,-.8983;6.2858,-1.6084,-.3;6.9763,-.5462,.9407;5.7629,-1.7571,1.3937;-1.0202,3.0606,-.8313;-1.0001,2.8807,.9381;-4.586,-2.2163,-1.0112;-5.8157,-1.0507,-.5191;-3.2487,3.9813,1.0756;-2.0707,5.0362,.274;-3.2705,4.1596,-.693;-5.2397,-1.3772,1.8799;-5.6844,-2.9187,1.1245;-3.9828,-2.5524,1.4458; 0.6258811 0.1581095 0.1307446 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= 544 RedAO= T EigKep= 1.12D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 3.99D-07 NBFU= 543 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= 560 560 560 560 560 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.111533582579 -902.111533583 1 8.982855328415e+02 -4.987365881457e+03 1.746666548056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414932712 LenY= 1414615180 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 4.5808 270.66 0.1409 0.000 71 73 -0.11378 71 74 -0.19826 72 73 0.60655 72 74 -0.26777 -901.943192753 2 Singlet-A 4.9383 251.07 0.4523 0.000 71 73 0.18106 72 73 0.30424 72 74 0.60146 3 Singlet-A 5.0454 245.74 0.0034 0.000 72 75 0.67549 72 76 0.12141 4 Singlet-A 5.3796 230.47 0.0010 0.000 72 76 0.60493 72 77 -0.26977 72 78 -0.14921 72 81 -0.10334 5 Singlet-A 5.5101 225.01 0.0016 0.000 72 76 0.28387 72 77 0.62725 72 81 0.10430 6 Singlet-A 5.7563 215.39 0.1017 0.000 71 74 0.18941 72 79 0.63694 72 80 -0.11336 72 81 -0.10942 7 Singlet-A 5.8165 213.16 0.2074 0.000 71 73 0.52166 71 74 0.26776 72 74 -0.20891 72 80 0.22909 8 Singlet-A 5.8234 212.91 0.0337 0.000 71 73 -0.22477 72 80 0.58301 72 81 -0.22078 9 Singlet-A 5.8704 211.20 0.0007 0.000 72 75 -0.10570 72 76 0.10416 72 78 0.66242 72 83 -0.13356 10 Singlet-A 5.9737 207.55 0.1015 0.000 71 73 -0.15882 71 74 0.30186 71 75 -0.12647 72 80 0.19231 72 81 0.50646 72 82 0.10254 72 83 0.12771 72 84 0.11958 PT20021.800S 2024-09-19T17:40:16.000 -19.16619 -19.15709 -19.15398 -19.11193 -14.35665 -10.33492 -10.24015 -10.23486 -10.23182 -10.22433 -10.22071 -10.22039 -10.17727 -10.17498 -10.17369 -10.15751 -10.15729 -10.15641 -10.15625 -1.11562 -1.07610 -1.05468 -1.02600 -0.95356 -0.85643 -0.79801 -0.78069 -0.76530 -0.74664 -0.72858 -0.69212 -0.66998 -0.64261 -0.62996 -0.60526 -0.59087 -0.57426 -0.55477 -0.54567 -0.52004 -0.50070 -0.49410 -0.48612 -0.48311 -0.46672 -0.45583 -0.45210 -0.45153 -0.43683 -0.42627 -0.41985 -0.40813 -0.39941 -0.39512 -0.39177 -0.38740 -0.38632 -0.38040 -0.37675 -0.37062 -0.36089 -0.35812 -0.34734 -0.34216 -0.33794 -0.32723 -0.32170 -0.31099 -0.29938 -0.29014 -0.24582 -0.20738 -0.01418 -0.00793 0.00444 0.01397 0.01829 0.02701 0.02830 0.03066 0.03455 0.03692 0.04416 0.04457 0.04598 0.05090 0.05734 0.06273 0.06342 0.06925 0.07057 0.07533 0.07783 0.08000 0.08185 0.08433 0.08923 0.09180 0.09585 0.10222 0.10280 0.10629 0.11207 0.11668 0.12000 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0.70717 0.71369 0.71533 0.72476 0.73043 0.73213 0.74066 0.74361 0.74462 0.75394 0.75904 0.76196 0.76839 0.77934 0.79895 0.80491 0.81983 0.83980 0.85881 0.86563 0.87453 0.89228 0.90520 0.91576 0.92330 0.92811 0.93981 0.94307 0.95434 0.96269 0.96593 0.97181 0.98725 1.00385 1.01209 1.01364 1.01619 1.02102 1.02769 1.03540 1.04798 1.06583 1.07646 1.08433 1.09290 1.09926 1.11071 1.13110 1.14404 1.15024 1.16313 1.16928 1.20537 1.20772 1.21451 1.22453 1.24059 1.24387 1.25503 1.27006 1.28568 1.29380 1.30239 1.31430 1.32934 1.34253 1.36150 1.37380 1.39318 1.42001 1.42574 1.44339 1.44822 1.45967 1.46493 1.46514 1.46581 1.47742 1.48249 1.50428 1.51296 1.53374 1.53906 1.54532 1.54689 1.55304 1.55727 1.56924 1.57242 1.57571 1.57835 1.58069 1.58619 1.58830 1.59134 1.60658 1.61426 1.61711 1.62316 1.63038 1.64737 1.65559 1.66019 1.66490 1.68078 1.68340 1.68784 1.69385 1.69866 1.70810 1.71031 1.73984 1.74014 1.74678 1.75992 1.77627 1.78444 1.78963 1.79525 1.80853 1.82265 1.82969 1.84149 1.85230 1.86825 1.87120 1.87970 1.88395 1.89453 1.90347 1.91906 1.93890 1.94804 1.95888 1.97136 1.98835 1.99237 2.00321 2.02264 2.03127 2.04304 2.04858 2.05839 2.06442 2.07233 2.10866 2.11385 2.12254 2.12841 2.14509 2.14876 2.16640 2.18598 2.21428 2.21907 2.23052 2.25064 2.26525 2.27196 2.27752 2.29066 2.31337 2.33022 2.35006 2.36423 2.36867 2.37484 2.38609 2.42729 2.44637 2.46539 2.46907 2.47233 2.47927 2.50026 2.50158 2.51122 2.52578 2.53186 2.53364 2.54003 2.55825 2.56040 2.57570 2.58266 2.58825 2.59437 2.60135 2.60965 2.62027 2.62930 2.63796 2.64259 2.65846 2.66100 2.67167 2.67583 2.67619 2.68571 2.70082 2.70702 2.72437 2.73237 2.74458 2.76107 2.76786 2.78342 2.79334 2.80108 2.81989 2.82556 2.83227 2.84023 2.86348 2.87344 2.88544 2.88828 2.90153 2.92116 2.92668 2.94004 2.94684 2.95680 2.98025 3.00426 3.02617 3.06226 3.06573 3.08822 3.09683 3.10622 3.11356 3.11731 3.14024 3.17067 3.18147 3.20966 3.22177 3.23765 3.28145 3.30333 3.32702 3.33520 3.36042 3.36557 3.38847 3.40812 3.41298 3.46664 3.53880 3.58562 3.61455 3.65847 3.74187 3.78796 3.80440 3.81300 3.82075 3.82276 3.82611 3.82743 3.84070 3.84274 3.85504 3.86181 3.90774 3.95540 4.01234 4.02274 4.05584 4.11017 4.11403 4.18637 4.19110 4.20910 4.22783 4.28896 4.31737 4.32030 4.81734 4.86285 5.02456 5.03543 5.05555 5.08405 5.08971 5.25074 5.32717 5.40142 5.49585 5.69406 5.74941 5.87550 5.89209 23.60917 23.80298 23.84359 23.86654 23.87979 23.92704 23.94720 23.96789 23.98030 23.98537 23.99239 24.04724 24.09817 24.18069 35.63411 49.91811 49.94035 50.01069 50.01988 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 38 39 40 O O O O N 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 H H H H H -0.065931 -0.228800 -0.227632 -0.464202 -0.337165 0.343785 -0.743016 -0.030441 -0.894113 1.192662 -0.867177 0.547387 -0.363829 -0.505431 0.144566 0.011851 -0.180609 -0.641233 -0.403779 0.182106 0.184488 0.161525 0.175227 0.362474 0.162695 0.164456 0.162826 0.161074 0.169349 0.157486 0.177874 0.179596 0.173912 0.181266 0.155443 0.168135 0.155439 0.157650 0.162054 0.158032 -0.00000 1.9835 -3.5422 -1.1646 4.2235 -91.7122 -96.8950 -117.9229 7.6104 -2.1140 0.8718 10.4645 5.2817 -15.7462 7.6104 -2.1140 0.8718 84.0660 9.1785 3.8155 -32.5859 -59.5851 9.4559 4.9433 2.0268 -7.7602 -5.9336 -7247.9383 -1988.5583 -346.3267 334.0897 76.4373 -25.7474 26.4886 3.9051 0.8793 -1678.4358 -1460.3785 -425.3602 9.5353 -2.5464 -22.2507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum diethofencarb CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.1115336 RMSD=3.472e-09 PG=C01 [X(C14H21N1O4)] 0 -3.7828904067 -0.8487462588 -0.1638383132 0 2.3838797898 1.7422196342 0.3575498189 0 3.9365564399 -0.3479211053 0.3036608643 0 -2.402569598 0.9077487337 -0.6184182577 0 -1.6074202371 -1.0992798496 0.1882044636 0 -0.2066738907 -0.8913667509 0.1880243311 0 1.746509337 0.533479246 0.2889108901 0 -4.9751866023 -0.0477626374 -0.4784202781 0 2.5870518511 -0.6021223841 0.2518795411 0 0.3623693448 0.387211844 0.2668592679 0 0.6186143303 -2.0123540957 0.1546261381 0 2.0065653922 -1.8640777649 0.1914588533 0 -5.3613016349 0.7730631565 0.7410052063 0 -6.03767114 -1.0457271024 -0.896970923 0 -2.5758648302 -0.2418012734 -0.2314100546 0 1.5886495303 2.9473558015 0.405614858 0 4.8711221131 -1.4361196896 0.1184876726 0 2.5459318293 4.1172159459 0.4687126075 0 4.9890699904 -1.8569001592 -1.3362601071 0 -4.7190348236 0.6049764063 -1.3142224426 0 -0.275611995 1.2533678863 0.3137221796 0 0.1859772676 -3.0048173351 0.0988505839 0 2.6251729579 -2.7500341714 0.1609174092 0 -1.9171624811 -2.0423410401 0.3861747203 0 -5.5970368135 0.1155639566 1.5824930075 0 -6.2452873773 1.3740340959 0.5122948302 0 -4.5533822273 1.4469258791 1.0329085514 0 -6.2661737151 -1.7336554436 -0.0781746381 0 -6.9524753279 -0.5110710839 -1.1638514703 0 -5.7088687855 -1.6234624147 -1.7637852339 0 0.942207762 2.9172239186 1.2885052417 0 0.958643166 2.9994888786 -0.4881895429 0 4.5996655742 -2.2736357542 0.767339993 0 5.8169295278 -1.0295692498 0.4780861647 0 3.1889822728 4.1425264165 -0.4146029986 0 1.9770887453 5.0498292439 0.5079786769 0 3.174267197 4.058897443 1.3610426924 0 5.2921894092 -1.0081442951 -1.9545968209 0 5.7506195089 -2.6370589358 -1.4244900139 0 4.0489393314 -2.2534843207 -1.7246435504 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H21NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7829,-.8487,-.1638;2.3839,1.7422,.3575;3.9366,-.3479,.3037;-2.4026,.9077,-.6184;-1.6074,-1.0993,.1882;-.2067,-.8914,.188;1.7465,.5335,.2889;-4.9752,-.0478,-.4784;2.5871,-.6021,.2519;.3624,.3872,.2669;.6186,-2.0124,.1546;2.0066,-1.8641,.1915;-5.3613,.7731,.741;-6.0377,-1.0457,-.897;-2.5759,-.2418,-.2314;1.5886,2.9474,.4056;4.8711,-1.4361,.1185;2.5459,4.1172,.4687;4.9891,-1.8569,-1.3363;-4.719,.605,-1.3142;-.2756,1.2534,.3137;.186,-3.0048,.0989;2.6252,-2.75,.1609;-1.9172,-2.0423,.3862;-5.597,.1156,1.5825;-6.2453,1.374,.5123;-4.5534,1.4469,1.0329;-6.2662,-1.7337,-.0782;-6.9525,-.5111,-1.1639;-5.7089,-1.6235,-1.7638;.9422,2.9172,1.2885;.9586,2.9995,-.4882;4.5997,-2.2736,.7673;5.8169,-1.0296,.4781;3.189,4.1425,-.4146;1.9771,5.0498,.508;3.1743,4.0589,1.361;5.2922,-1.0081,-1.9546;5.7506,-2.6371,-1.4245;4.0489,-2.2535,-1.7246; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diethofencarb CONF16 water 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 38 39 40 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1044 A 930 A 930 1333 1044 72 72 1440.3229958067 40 40 40 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 -0.0350831286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.709248 0.000000 7.749790 2.604304 0.000000 2.279738 4.955699 6.527745 0.000000 2.217966 4.902374 5.595851 2.304575 0.000000 3.593737 3.698038 4.180318 2.951123 1.416093 0.000000 5.717499 1.368213 2.360803 4.263588 3.731607 2.419770 0.000000 1.470410 7.619629 8.951028 2.747901 3.590533 4.888203 6.790275 0.000000 6.388256 2.355501 1.374213 5.285211 4.224313 2.809385 1.413320 7.617618 0.000000 4.346984 2.435318 3.649190 2.949502 2.468991 1.401709 1.392022 5.406861 2.434793 0.000000 4.563841 4.153813 3.715009 4.272254 2.406255 1.392418 2.787732 5.962464 2.423419 2.415818 0.000000 5.888542 3.629784 2.456865 5.270616 3.694025 2.417562 2.413588 7.245178 1.390376 2.788794 1.396335 0.000000 2.437291 7.814994 9.375395 3.258875 4.231180 5.444842 7.126203 1.519815 8.081256 5.756223 6.622823 7.844870 0.000000 2.379143 8.959296 10.070435 4.136136 4.561534 5.933091 8.030795 1.516572 8.712203 6.660956 6.807816 8.158684 2.539378 0.000000 1.352723 5.374224 6.535227 1.225264 1.359864 2.492173 4.422071 2.419795 5.197991 3.045841 3.672680 4.879474 3.119968 3.615712 0.000000 6.602129 1.444664 4.047457 4.597659 5.161142 4.243386 2.421846 7.268851 3.690425 2.842068 5.059910 4.834295 7.289846 8.706446 5.283910 0.000000 8.678516 4.042940 1.446333 7.677457 6.487668 5.107407 3.697508 9.961608 2.435225 4.865738 4.291524 2.897267 10.486683 10.962907 7.550261 5.483788 0.000000 8.069380 2.383113 4.679586 5.997516 6.673893 5.722021 3.676217 8.649354 4.724496 4.326849 6.433104 6.011960 8.589636 10.109368 6.761953 1.512925 6.030647 0.000000 8.907201 4.754963 2.464578 7.924324 6.812611 5.500132 4.343880 10.163428 3.141074 5.386315 4.620367 3.351016 10.879427 11.065261 7.813928 6.138230 1.518966 6.702008 0.000000 2.076791 7.385089 8.856908 2.437586 3.852781 4.985698 6.661712 1.090985 7.568928 5.326153 6.123596 7.320997 2.159796 2.153537 2.546113 6.944888 9.909079 8.264044 10.015419 0.000000 4.116789 2.704403 4.506283 2.347826 2.706366 2.149521 2.146586 4.940287 3.411966 1.076774 3.389674 3.865456 5.126159 6.320834 2.797117 2.520617 5.810364 4.023277 6.333489 4.776465 0.000000 4.524330 5.237562 4.600857 4.745864 2.618269 2.151465 3.871812 5.976205 3.400224 3.400765 1.084098 2.150443 6.742184 6.600265 3.920600 6.122904 4.940828 7.511960 5.142660 6.251922 4.288517 0.000000 6.692058 4.503025 2.740483 6.266174 4.543190 3.387438 3.401454 8.091754 2.150175 3.869602 2.137870 1.080984 8.748285 8.892056 5.787568 5.796077 2.602395 6.874601 2.937216 8.207894 4.946224 2.453251 0.000000 2.282131 5.729108 6.094579 3.154022 1.012174 2.071178 4.479598 3.751983 4.730773 3.333651 2.546503 3.932599 4.462567 4.429254 2.014260 6.098210 6.820555 7.606981 7.120198 4.213090 3.682612 2.330689 4.602649 0.000000 2.696423 8.236597 9.630142 3.959317 4.397377 5.658133 7.468312 2.158874 8.322554 6.108945 6.723181 7.979268 1.093608 2.773175 3.541953 7.812693 10.683323 9.141207 11.156854 3.066166 5.587660 6.736559 8.822543 4.430486 0.000000 3.385455 8.638405 10.328533 4.032668 5.266130 6.457712 8.038983 2.148529 9.054459 6.685446 7.662160 8.870252 1.093117 2.807914 4.077828 7.991076 11.472864 9.209369 11.834985 2.501412 5.974196 7.791434 9.788589 5.515450 1.774627 0.000000 2.701106 6.976311 8.708176 2.764704 3.984392 5.007526 6.409099 2.167055 7.469565 5.086692 6.283912 7.396195 1.091802 3.484375 2.891518 6.353687 9.897949 7.605855 10.372397 2.499069 4.342121 6.569019 8.361011 4.420736 1.778702 1.771693 0.000000 2.637631 9.332470 10.303483 4.711297 4.709286 6.123549 8.335331 2.160805 8.931344 6.968121 6.894358 8.278159 2.788097 1.093566 3.983402 9.156646 11.143005 10.591741 11.326009 3.064417 6.705425 6.578559 8.952443 4.384610 2.573941 3.163357 3.779452 0.000000 3.340706 9.724171 10.988686 4.797102 5.544696 6.890430 8.881100 2.143395 9.644437 7.507383 7.830302 9.161436 2.794515 1.092680 4.482931 9.347446 11.928854 10.691401 12.018381 2.501286 7.062363 7.666205 9.924682 5.486506 3.126067 2.619772 3.796729 1.773250 0.000000 2.620956 9.017786 9.946636 4.318624 4.572408 5.883849 8.027990 2.161778 8.598159 6.710161 6.623336 7.962964 3.483979 1.092363 3.751383 8.879890 10.747756 10.299571 10.709023 2.479479 6.489412 6.334569 8.627276 4.378907 3.772837 3.801746 4.310908 1.778768 1.773102 0.000000 6.214369 2.079839 4.538415 4.343027 4.882988 4.127511 2.707089 6.850455 4.020684 2.789433 5.068642 5.019683 6.680675 8.318654 4.966530 1.094664 5.979708 2.164249 6.786660 6.646078 2.280724 6.087506 6.018442 5.795471 7.120214 7.392160 5.694613 8.686729 8.949485 8.612266 0.000000 6.115248 2.080216 4.549742 3.961072 4.882837 4.117522 2.702928 6.670545 4.021321 2.783816 5.064326 5.021389 6.812459 8.091927 4.802566 1.094766 5.945601 2.164362 6.367737 6.217077 2.283722 6.082214 6.021269 5.869823 7.455313 7.452495 5.925084 8.646892 8.681379 8.213071 1.778674 0.000000 8.553634 4.604859 2.088801 7.814911 6.343692 5.034598 4.031041 9.908795 2.666509 5.028446 4.036391 2.687665 10.416522 10.836541 7.524233 6.037865 1.093678 6.719374 2.179550 9.972837 6.034389 4.523511 2.119746 6.532062 10.504546 11.444804 9.883895 10.912055 11.844328 10.634623 6.371313 6.529873 0.000000 9.622957 4.413975 2.007703 8.515614 7.430334 6.032167 4.364313 10.878815 3.265883 5.639513 5.300280 3.911193 11.325699 11.934094 8.459489 5.805130 1.090480 6.098271 2.159092 10.811598 6.508293 5.979385 3.639767 7.800662 11.524308 12.299413 10.676339 12.116375 12.884972 11.756816 6.324308 6.385135 1.764398 0.000000 8.578036 2.646863 4.608567 6.463032 7.130595 6.101944 3.949795 9.176941 4.828893 4.749370 6.694279 6.151806 9.262617 10.596310 7.244953 2.159226 5.851074 1.092887 6.331105 8.709782 4.569585 7.769569 6.939488 8.060183 9.869091 9.875684 8.325008 11.137445 11.183314 10.688249 3.074075 2.507262 6.674890 5.869717 0.000000 8.271753 3.335924 5.746039 6.132455 7.124781 6.337902 4.527535 8.677128 5.690536 4.940188 7.200329 6.921211 8.496882 10.166910 7.019789 2.140504 7.112993 1.093111 7.757329 8.241068 4.418768 8.261525 7.834433 8.091904 9.103237 9.006606 7.476865 10.691614 10.651561 10.429174 2.495637 2.496693 7.783207 7.190574 1.772862 0.000000 8.649409 2.645507 4.595562 6.704410 7.130700 6.108343 3.951776 9.309236 4.827025 4.752398 6.696783 6.149235 9.167175 10.771055 7.354994 2.159294 5.883746 1.092913 6.750231 9.021687 4.568319 7.772971 6.935658 8.006131 9.619495 9.831423 8.163739 11.169017 11.393446 10.998358 2.508141 3.074247 6.518069 5.801359 1.777675 1.772823 0.000000 9.251448 4.622639 2.715394 8.041476 7.225269 5.902708 4.470098 10.417314 3.514422 5.584354 5.224898 4.016653 11.132648 11.379179 8.090917 5.910397 2.158272 6.299498 1.092981 10.160554 6.423404 5.854635 3.823945 7.650067 11.504302 12.036349 10.577705 11.732139 12.280235 11.019905 6.696907 6.082031 3.080584 2.488726 5.772735 7.331658 6.415136 0.000000 9.781366 5.804195 3.393742 8.926920 7.688062 6.413812 5.387110 11.074404 4.118172 6.406256 5.405677 4.150510 11.823413 11.906906 8.745916 7.201178 2.143957 7.711969 1.093796 10.960685 7.380533 5.781095 3.506379 7.901081 12.057702 12.796163 11.352982 12.125676 12.882406 11.509230 7.831425 7.457236 2.502177 2.491629 7.317420 8.778509 7.696273 1.773283 0.000000 8.108450 4.803499 2.785286 7.269051 6.081577 4.860443 4.137965 9.373000 2.961546 4.952793 3.918792 2.827433 10.187838 10.192322 7.082700 6.135125 2.177430 6.903308 1.091772 9.231285 5.929139 4.337293 2.414335 6.332022 10.468734 11.141539 9.762022 10.458616 11.152651 9.778204 6.742927 6.218720 2.552193 3.078275 6.585187 7.912999 7.080443 1.774661 1.770010 0.000000 C14H21NO4 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 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7917,-.7911,-.0383;-2.4236,1.7355,-.0565;-3.9427,-.3678,-.2817;2.3947,.8542,.6958;1.6133,-1.0268,-.3824;.2099,-.8467,-.3253;-1.7665,.5416,-.1785;4.9781,-.0234,.3683;-2.5887,-.6022,-.2933;-.3802,.419,-.2043;-.5973,-1.9753,-.4417;-1.9878,-1.8486,-.4302;5.3255,.9746,-.7241;6.0643,-1.0524,.6153;2.5773,-.2227,.1406;-1.6481,2.9489,.0584;-4.8564,-1.4883,-.2412;-2.6242,4.0977,.1862;-4.9369,-2.1203,1.1378;4.7298,.4948,1.2957;.2434,1.2941,-.1351;-.1485,-2.9572,-.5408;-2.592,-2.7406,-.5188;1.9331,-1.9247,-.7228;5.5533,.4522,-1.6575;6.2049,1.5515,-.4261;4.5014,1.6691,-.8983;6.2858,-1.6084,-.3;6.9763,-.5462,.9407;5.7629,-1.7571,1.3937;-1.0202,3.0606,-.8313;-1.0001,2.8807,.9381;-4.586,-2.2163,-1.0112;-5.8157,-1.0507,-.5191;-3.2487,3.9813,1.0756;-2.0707,5.0362,.274;-3.2705,4.1596,-.693;-5.2397,-1.3772,1.8799;-5.6844,-2.9187,1.1245;-3.9828,-2.5524,1.4458; 0.6258811 0.1581095 0.1307446 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= 930 RedAO= T EigKep= 1.50D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 8.66D-07 NBFU= 926 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= 1018 1016 1016 1018 1018 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.117434008714 -902.172757967700 -0.055323958985 -902.172828582724 -0.000070615024 -902.173019050441 -0.000190467717 -902.173032252465 -0.000013202024 -902.173035285324 -0.000003032859 -902.173035421424 -0.000000136100 -902.173035446217 -0.000000024793 -902.173035447165 -0.000000000948 -902.173035447401 -0.000000000236 -902.173035447277 0.000000000124 -902.173035447 11 8.980354391358e+02 -4.987449230394e+03 1.746938488834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413379580 LenY= 1412288600 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. PT15874.700S 2024-09-19T18:13:35.000 -19.16528 -19.15639 -19.15321 -19.10991 -14.35459 -10.33083 -10.23751 -10.23226 -10.22992 -10.22180 -10.21875 -10.21835 -10.17518 -10.17273 -10.17156 -10.15610 -10.15585 -10.15496 -10.15477 -1.11145 -1.07286 -1.05136 -1.02208 -0.95062 -0.85360 -0.79603 -0.77876 -0.76339 -0.74464 -0.72661 -0.69133 -0.66776 -0.64053 -0.62798 -0.60339 -0.58884 -0.57217 -0.55309 -0.54366 -0.51813 -0.49869 -0.49204 -0.48489 -0.48225 -0.46478 -0.45418 -0.45100 -0.45053 -0.43536 -0.42522 -0.41812 -0.40737 -0.39870 -0.39383 -0.39084 -0.38699 -0.38564 -0.37969 -0.37574 -0.37006 -0.36028 -0.35703 -0.34643 -0.34112 -0.33713 -0.32647 -0.32102 -0.31011 -0.29793 -0.28953 -0.24497 -0.20646 -0.01376 -0.00728 0.00339 0.01309 0.01711 0.02569 0.02739 0.02974 0.03368 0.03574 0.04287 0.04475 0.04494 0.04983 0.05661 0.06142 0.06234 0.06823 0.06921 0.07454 0.07635 0.07853 0.08072 0.08261 0.08797 0.08997 0.09447 0.10064 0.10123 0.10443 0.11044 0.11538 0.11884 0.12003 0.12586 0.12724 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0.60264 0.60524 0.61291 0.61528 0.61945 0.62353 0.62698 0.63449 0.63824 0.63890 0.64117 0.65052 0.65406 0.65687 0.66413 0.66700 0.67248 0.67613 0.67947 0.68118 0.68457 0.68605 0.69034 0.69097 0.69908 0.70123 0.70480 0.71370 0.71703 0.72127 0.72384 0.73094 0.73314 0.73955 0.74033 0.75025 0.75241 0.75745 0.76075 0.76611 0.77547 0.77993 0.78383 0.79198 0.79580 0.80844 0.81487 0.82291 0.82994 0.83461 0.83911 0.84608 0.85021 0.85334 0.85843 0.86487 0.87413 0.87799 0.87912 0.88471 0.89165 0.89908 0.90295 0.91011 0.91478 0.92758 0.93333 0.93806 0.94889 0.95540 0.96137 0.96270 0.97105 0.97167 0.98827 0.99014 0.99813 1.00931 1.01053 1.02023 1.02399 1.03025 1.03596 1.04646 1.05330 1.05447 1.05942 1.06099 1.07228 1.07798 1.08903 1.09338 1.09513 1.10075 1.10381 1.11357 1.11545 1.12038 1.12152 1.12817 1.13426 1.13797 1.14125 1.14734 1.14806 1.15178 1.15707 1.16350 1.17035 1.17311 1.18042 1.18539 1.18960 1.20541 1.20757 1.21042 1.21748 1.22623 1.23184 1.23436 1.23694 1.24019 1.24276 1.24717 1.25376 1.25676 1.26344 1.26408 1.27568 1.28292 1.28614 1.28931 1.29726 1.29865 1.30089 1.30351 1.30868 1.31306 1.32091 1.32223 1.33098 1.33579 1.33881 1.34072 1.35044 1.35550 1.35816 1.36151 1.36439 1.37107 1.37383 1.37505 1.38781 1.38932 1.39514 1.40136 1.40590 1.40983 1.41740 1.42341 1.43081 1.43708 1.44275 1.44320 1.44955 1.46290 1.46702 1.47516 1.47959 1.48082 1.48745 1.49604 1.50528 1.51023 1.51240 1.51654 1.52084 1.52758 1.52974 1.54070 1.55082 1.55781 1.56001 1.56336 1.57409 1.57744 1.58634 1.58745 1.60313 1.61044 1.63059 1.63711 1.64160 1.64688 1.65214 1.66856 1.68150 1.68849 1.69607 1.71163 1.72046 1.72305 1.72576 1.74206 1.75509 1.75804 1.76470 1.77525 1.78352 1.78569 1.79158 1.81540 1.82543 1.83517 1.86815 1.88262 1.88418 1.90818 1.91677 1.92221 1.93895 1.94474 1.94960 1.95702 1.96602 1.98138 1.98980 1.99628 1.99788 2.00840 2.01780 2.02398 2.04183 2.05180 2.06420 2.07513 2.08270 2.09013 2.09544 2.10397 2.10945 2.11332 2.12608 2.12940 2.14708 2.15497 2.16463 2.16762 2.17126 2.18414 2.19067 2.19254 2.21627 2.23587 2.24634 2.24724 2.25878 2.26420 2.28568 2.29608 2.30349 2.31257 2.32386 2.33329 2.34764 2.37289 2.38893 2.40355 2.42958 2.44056 2.44808 2.45808 2.46695 2.47323 2.48709 2.52343 2.53840 2.58613 2.60045 2.61833 2.64467 2.65978 2.67427 2.67819 2.69612 2.71060 2.73018 2.74227 2.75766 2.76466 2.78126 2.80316 2.80996 2.81411 2.82721 2.82871 2.83522 2.84007 2.85449 2.86038 2.86824 2.87997 2.88117 2.88873 2.89334 2.89913 2.90045 2.90737 2.91804 2.92700 2.94171 2.94682 2.95246 2.95691 2.96577 2.96790 2.97421 2.98325 2.98561 2.99250 3.00300 3.01118 3.01415 3.02054 3.02786 3.04560 3.05092 3.06114 3.06451 3.07329 3.08269 3.08514 3.10093 3.11215 3.12380 3.13036 3.13388 3.14797 3.15991 3.16306 3.17297 3.18015 3.19214 3.19552 3.19924 3.21039 3.21679 3.22674 3.23219 3.23257 3.24838 3.25495 3.26423 3.26659 3.27191 3.28053 3.29544 3.29881 3.31345 3.32358 3.32590 3.33856 3.34219 3.34931 3.35546 3.36245 3.37146 3.38327 3.38984 3.40149 3.40912 3.41237 3.42740 3.44242 3.45902 3.46278 3.47747 3.48210 3.49243 3.50765 3.51597 3.52195 3.53681 3.54821 3.57571 3.58556 3.59005 3.59647 3.61585 3.62519 3.63475 3.64872 3.65346 3.66582 3.67432 3.68179 3.69432 3.69969 3.71830 3.72387 3.73505 3.73716 3.75349 3.76295 3.77301 3.78054 3.78591 3.79072 3.81272 3.82323 3.82680 3.83782 3.85011 3.87052 3.88820 3.90477 3.91604 3.92451 3.93671 3.94390 3.94844 3.95338 3.97101 3.97442 4.00890 4.02487 4.04138 4.05465 4.06166 4.07884 4.09729 4.09897 4.11453 4.12451 4.13730 4.15537 4.16040 4.17362 4.18164 4.20655 4.21477 4.22639 4.24213 4.25323 4.25731 4.28542 4.29006 4.29191 4.31275 4.31873 4.31954 4.32266 4.32556 4.32886 4.33416 4.34138 4.34544 4.34912 4.35872 4.37563 4.37967 4.38174 4.39017 4.40768 4.40947 4.43880 4.44485 4.45064 4.45464 4.47168 4.48417 4.49422 4.50836 4.51028 4.51387 4.52898 4.53142 4.54871 4.55036 4.55741 4.56408 4.57657 4.57883 4.58956 4.59540 4.61484 4.62272 4.63044 4.64237 4.64344 4.65112 4.66207 4.66494 4.67884 4.68724 4.70786 4.71511 4.73454 4.73984 4.74978 4.76858 4.78006 4.82858 4.84646 4.86092 4.90852 4.93574 4.94080 4.99528 5.05948 5.10241 5.11777 5.13401 5.14039 5.20008 5.20993 5.24230 5.24857 5.29752 5.30503 5.31459 5.31930 5.34544 5.36101 5.39199 5.40352 5.41099 5.43852 5.46757 5.48085 5.50488 5.53334 5.54486 5.55491 5.57454 5.59483 5.60509 5.61931 5.63747 5.64924 5.68984 5.71136 5.71621 5.74126 5.74848 5.77005 5.77593 5.78398 5.78412 5.79052 5.80256 5.82110 5.84882 5.85696 5.87090 5.89415 5.90412 5.93413 5.95906 5.99510 6.00289 6.02361 6.02768 6.11762 6.15967 6.23409 6.29326 6.31203 6.33866 6.40735 6.45864 6.48210 6.54389 6.69409 6.74257 6.78515 6.93562 7.05443 7.12316 7.15307 7.15932 7.17162 7.18999 7.20464 7.21521 7.22878 7.23577 7.24380 7.25455 7.28214 7.29993 7.30398 7.31033 7.33936 7.38063 7.39803 7.40259 7.40838 7.43715 7.44580 7.46096 7.46906 7.48175 7.48643 7.50378 7.51836 7.54141 7.57790 7.58694 7.61962 7.67649 7.68406 7.69434 7.70614 7.73083 7.78086 7.79523 7.86829 7.90416 7.90662 7.90687 7.93769 7.96548 7.98474 7.99254 8.01531 8.05281 8.09540 8.11481 8.15891 8.16836 8.17881 8.21274 8.23221 8.25112 8.28608 8.29464 8.31210 8.34345 8.35828 8.37477 8.39848 8.45466 8.51005 8.53514 8.55615 8.61386 8.79284 9.38914 10.35772 10.64072 10.82413 11.24323 11.41394 14.41645 14.42094 14.43029 14.46455 14.46572 14.48082 14.49535 14.52538 14.57254 14.58158 14.60234 14.67716 14.80842 14.94099 14.99783 15.04382 15.10793 15.12288 15.17747 15.19261 24.16907 24.23217 24.26525 24.28121 24.42694 24.49531 24.52181 24.55129 24.95165 24.99527 25.17397 25.36375 25.41896 25.78509 36.15933 50.24001 50.24089 50.29621 50.48232 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 38 39 40 O O O O N 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 H H H H H -0.591612 -0.745639 -0.752760 -0.797506 -0.953536 0.620200 0.347887 0.204066 0.445395 -0.498322 -0.287006 0.006559 -0.466489 -0.397053 1.103480 0.158947 0.007535 -0.581931 -0.431284 0.166878 0.181355 0.157281 0.165050 0.291321 0.172337 0.172585 0.166277 0.163152 0.168530 0.145000 0.174794 0.179245 0.185175 0.152052 0.156607 0.159310 0.157012 0.156535 0.160557 0.178013 -0.00000 1.8211 -3.4620 -1.1721 4.0836 -91.3104 -97.1313 -117.5273 6.6890 -2.1672 0.8190 10.6793 4.8583 -15.5376 6.6890 -2.1672 0.8190 80.1328 9.3667 3.6543 -31.6937 -58.1389 8.7181 4.7906 2.0817 -7.5520 -5.6502 -7254.3701 -1994.4801 -345.5702 314.2843 73.6031 -28.8144 25.9184 4.4200 1.0996 -1679.3386 -1457.7285 -425.0074 9.6361 -2.2983 -22.6655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 ALCAMI 2024-09-19T00:00:00.000 0 Single Point diethofencarb CONF16water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.1730354 RMSD=3.213e-09 Dipole=-0.7000551,-1.425894,0.2407459 Quadrupole=8.1729495,3.3187781,-11.4917276,-4.6439653,-1.933573,1.491408 PG=C01 [X(C14H21N1O4)] 0 -3.7828904067 -0.8487462588 -0.1638383132 0 2.3838797898 1.7422196342 0.3575498189 0 3.9365564399 -0.3479211053 0.3036608643 0 -2.402569598 0.9077487337 -0.6184182577 0 -1.6074202371 -1.0992798496 0.1882044636 0 -0.2066738907 -0.8913667509 0.1880243311 0 1.746509337 0.533479246 0.2889108901 0 -4.9751866023 -0.0477626374 -0.4784202781 0 2.5870518511 -0.6021223841 0.2518795411 0 0.3623693448 0.387211844 0.2668592679 0 0.6186143303 -2.0123540957 0.1546261381 0 2.0065653922 -1.8640777649 0.1914588533 0 -5.3613016349 0.7730631565 0.7410052063 0 -6.03767114 -1.0457271024 -0.896970923 0 -2.5758648302 -0.2418012734 -0.2314100546 0 1.5886495303 2.9473558015 0.405614858 0 4.8711221131 -1.4361196896 0.1184876726 0 2.5459318293 4.1172159459 0.4687126075 0 4.9890699904 -1.8569001592 -1.3362601071 0 -4.7190348236 0.6049764063 -1.3142224426 0 -0.275611995 1.2533678863 0.3137221796 0 0.1859772676 -3.0048173351 0.0988505839 0 2.6251729579 -2.7500341714 0.1609174092 0 -1.9171624811 -2.0423410401 0.3861747203 0 -5.5970368135 0.1155639566 1.5824930075 0 -6.2452873773 1.3740340959 0.5122948302 0 -4.5533822273 1.4469258791 1.0329085514 0 -6.2661737151 -1.7336554436 -0.0781746381 0 -6.9524753279 -0.5110710839 -1.1638514703 0 -5.7088687855 -1.6234624147 -1.7637852339 0 0.942207762 2.9172239186 1.2885052417 0 0.958643166 2.9994888786 -0.4881895429 0 4.5996655742 -2.2736357542 0.767339993 0 5.8169295278 -1.0295692498 0.4780861647 0 3.1889822728 4.1425264165 -0.4146029986 0 1.9770887453 5.0498292439 0.5079786769 0 3.174267197 4.058897443 1.3610426924 0 5.2921894092 -1.0081442951 -1.9545968209 0 5.7506195089 -2.6370589358 -1.4244900139 0 4.0489393314 -2.2534843207 -1.7246435504