Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Fenpyroximate_E CONF45 octanol EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 96 96 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C20H19N3O4)] C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 346.23169999999976 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3178,-.0138,-1.0447;.7657,2.0439,.7246;-5.0696,-1.6061,.4116;-5.2573,-.5996,-1.5679;3.4111,-1.0214,-.8572;4.6349,-.8023,-.3605;1.8678,2.8088,.97;3.2874,.9432,.1304;2.5714,-.0142,-.5738;4.5867,.375,.2182;5.7864,.9609,.8724;3.1238,-2.2402,-1.5747;2.9693,2.2444,.6765;-1.5737,1.9025,.7615;.4246,-.9416,-.5574;-.3977,2.7466,1.1452;-2.1826,2.058,-.4797;-2.034,.9103,1.6202;-3.6777,.235,.0003;-3.227,1.2335,-.8588;-3.0795,.0828,1.249;-.6472,-1.2539,-1.3802;.5722,-1.5412,.6846;-1.5743,-2.1929,-.9569;-.3611,-2.4873,1.0881;-1.4327,-2.8207,.2733;-4.7448,-.6759,-.4758;5.6111,1.1627,1.9299;6.6303,.2768,.7958;6.0767,1.9041,.4064;2.693,-2.9967,-.9189;2.4376,-2.0473,-2.3958;4.0558,-2.6172,-1.9854;3.8238,2.873,.904;-.4465,3.7245,.6577;-.3734,2.9078,2.2274;-1.834,2.8269,-1.1583;-1.5686,.7795,2.5894;-3.6816,1.3607,-1.8321;-3.408,-.6852,1.935;-.7505,-.7692,-2.3428;1.3974,-1.2864,1.3378;-2.4097,-2.4369,-1.6007;-.2451,-2.9606,2.0545;-2.1566,-3.5568,.5966;-5.7609,-2.1826,.0511; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710919/Gau-3386888.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710919/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenpyroximate_E CONF45 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3391 1.377 1.3639 1.4227 1.326 0.9697 1.2087 1.3388 1.3416 1.4432 1.3127 1.272 1.3875 1.4207 1.4466 1.4868 1.0908 1.089 1.0914 1.0899 1.0873 1.086 1.0849 1.4976 1.3912 1.3906 1.3868 1.387 1.0937 1.0944 1.3836 1.0832 1.384 1.0832 1.3922 1.393 1.4816 1.0817 1.0809 1.3858 1.0826 1.3889 1.0829 1.3884 1.0826 1.3869 1.0823 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.8543 109.3007 110.0557 111.7697 120.3083 127.9108 106.0675 114.1692 103.1414 134.3286 122.5129 120.7904 131.402 107.5907 111.4076 121.1785 127.4112 111.6998 110.2917 111.5463 108.0013 107.2702 107.8624 111.4505 110.5629 108.076 109.1533 109.0156 108.5183 132.5808 112.1234 115.2862 120.6158 120.2577 119.0645 116.3017 122.6209 121.0774 106.7361 110.2668 110.302 110.7719 110.7174 108.0623 120.544 119.8317 119.6236 120.7341 119.7683 119.4973 119.5054 118.4157 122.0178 120.1816 119.581 120.2318 119.9652 118.9565 121.0717 119.2314 120.0318 120.7364 118.8891 121.2997 119.8112 120.586 119.1628 120.2501 120.817 119.0317 120.1504 119.3858 120.2748 120.3372 123.0306 113.1206 123.8387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 68.7989 -117.2649 -156.1617 23.8285 177.3387 176.0303 55.6452 -63.6303 -0.3782 -179.2619 -1.5943 179.5317 176.4715 1.2396 -4.7605 -179.9924 94.7883 -143.6176 -24.9797 -83.8864 37.7077 156.3456 1.323 -179.2257 -0.0108 -178.7983 -174.9195 -0.3821 3.543 178.0804 -0.5957 179.9954 -179.2914 1.2996 19.5148 -161.7275 -162.2608 16.4969 -120.8678 -0.7515 119.089 58.4891 178.6053 -61.5541 -90.183 29.8776 149.7446 86.9265 -153.0129 -33.1459 176.8206 -2.8593 -0.323 179.9972 -176.9234 2.8724 0.2306 -179.9735 179.2093 -0.5478 -0.7811 179.4618 -178.7301 1.1728 1.2597 -178.8374 -0.1555 -179.2959 179.5251 0.3846 0.3394 179.4134 -179.4569 -0.3829 0.7247 179.8595 -176.4904 2.6444 -0.8151 -179.8691 176.2961 -2.7579 178.3779 -0.4953 1.2365 -177.6368 -0.2922 -179.9094 179.4632 -0.154 -0.6792 179.6684 179.4164 -0.236 0.8569 -179.6733 -179.5301 -0.0603 -0.3644 -179.8338 179.2841 -0.1853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 735 A 708 A 1124 735 2503.6677215029 46 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= 708 RedAO= T EigKep= 1.25D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.84D-07 NBFU= 704 Berny optimization. local minimum Step number 28 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00223 0.00453 0.00915 0.01032 0.01357 0.01547 0.01590 0.01744 0.01764 0.01846 0.01891 0.02018 0.02127 0.02212 0.02236 0.02246 0.02250 0.02252 0.02253 0.02257 0.02260 0.02264 0.02270 0.02274 0.02306 0.02391 0.02473 0.02578 0.02684 0.02943 0.03397 0.03827 0.04229 0.05969 0.06686 0.07213 0.07316 0.07441 0.07451 0.07646 0.07889 0.10961 0.11500 0.14943 0.15465 0.15836 0.15963 0.15990 0.15994 0.15999 0.16000 0.16001 0.16003 0.16006 0.16018 0.16023 0.16044 0.16059 0.16135 0.16234 0.16276 0.20521 0.21993 0.22028 0.22066 0.22566 0.23001 0.23074 0.24016 0.24059 0.24386 0.24778 0.24805 0.24939 0.25083 0.25209 0.25301 0.25859 0.26087 0.27144 0.29369 0.32937 0.33071 0.34242 0.34337 0.34619 0.34698 0.34790 0.34893 0.35077 0.35112 0.35213 0.35394 0.35474 0.35622 0.35640 0.35689 0.35699 0.35736 0.35764 0.35865 0.35905 0.35972 0.37344 0.39313 0.39640 0.41365 0.42820 0.43072 0.43307 0.43935 0.44746 0.47039 0.47257 0.47415 0.47504 0.47737 0.47887 0.48295 0.48653 0.50380 0.52895 0.53452 0.54133 0.56818 0.58805 0.59716 0.64482 0.75803 0.97303 3.28329 -1.71951483e-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 R41 R42 R43 R44 R45 R46 R47 R48 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 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.55627 2.64115 2.64533 2.72713 2.54790 1.83586 2.30205 2.57161 2.55142 2.74800 2.50718 2.42677 2.64483 2.70316 2.73750 2.82335 2.06728 2.06255 2.06795 2.06460 2.05858 2.05751 2.05407 2.84063 2.64428 2.63974 2.62772 2.62880 2.06711 2.06787 2.62311 2.04961 2.62635 2.04907 2.64602 2.64497 2.80084 2.04680 2.04401 2.63024 2.04674 2.63704 2.04676 2.63733 2.04896 2.63396 2.04939 2.04837 2.06720 1.90522 1.89452 1.94988 2.10784 2.22496 1.84513 1.97563 1.80376 2.34938 2.12998 2.09011 2.31001 1.87941 1.94631 2.10901 2.22781 1.94183 1.91837 1.94093 1.89300 1.87663 1.89146 1.93097 1.90740 1.88752 1.91045 1.91595 1.91133 2.32478 1.94804 2.01010 2.09744 2.10312 2.08209 2.02441 2.13718 2.12155 1.86508 1.90218 1.90806 1.93971 1.94385 1.90410 2.10250 2.08722 2.09344 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0.00000 -0.00001 -0.00013 -0.00011 0.00009 0.00011 0.00006 -0.00022 -0.00020 -0.00020 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00003 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00007 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00013 0.00003 0.00010 0.00000 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00012 0.00010 0.00010 0.00015 0.00013 0.00013 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00010 -0.00008 -0.00012 -0.00010 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 2.55627 2.64115 2.64529 2.72714 2.54789 1.83586 2.30205 2.57161 2.55142 2.74800 2.50718 2.42677 2.64482 2.70315 2.73750 2.82335 2.06727 2.06255 2.06795 2.06460 2.05858 2.05751 2.05406 2.84062 2.64428 2.63974 2.62771 2.62880 2.06711 2.06787 2.62311 2.04961 2.62635 2.04907 2.64602 2.64497 2.80084 2.04680 2.04401 2.63024 2.04674 2.63703 2.04676 2.63732 2.04896 2.63396 2.04939 2.04837 2.06720 1.90525 1.89453 1.94987 2.10785 2.22496 1.84514 1.97563 1.80376 2.34937 2.12999 2.09011 2.30999 1.87942 1.94631 2.10902 2.22781 1.94183 1.91837 1.94093 1.89300 1.87663 1.89146 1.93098 1.90740 1.88752 1.91045 1.91594 1.91133 2.32476 1.94805 2.01010 2.09743 2.10313 2.08209 2.02442 2.13718 2.12154 1.86508 1.90217 1.90807 1.93970 1.94386 1.90410 2.10250 2.08721 2.09344 2.10476 2.08789 2.09048 2.08972 2.06713 2.12528 2.09486 2.10285 2.08542 2.09242 2.09303 2.09756 2.07750 2.08421 2.12146 2.07184 2.10365 2.10770 2.10255 2.08304 2.09756 2.10577 2.07958 2.09781 2.08704 2.09753 2.09854 2.12815 1.98123 2.17374 1.29459 -1.95131 -2.75387 0.39780 3.11300 3.03767 0.94010 -1.13969 -0.00131 -3.13073 -0.02310 -3.13319 3.07756 0.01682 -0.09814 3.12430 1.56312 -2.61530 -0.53578 -1.54159 0.56318 2.64270 0.02035 -3.13074 -0.00601 -3.12086 -3.05040 -0.00383 0.07883 3.12541 -0.01056 3.14133 3.14141 0.01012 0.26026 -2.90880 -2.89552 0.21860 -2.09020 0.00689 2.10147 1.04023 3.13732 -1.05127 -1.46918 0.60415 2.73118 1.63695 -2.57290 -0.44588 3.10534 -0.02788 -0.00122 -3.13444 -3.10796 0.02287 -0.00152 3.12931 3.14145 -0.00518 -0.01012 3.12644 -3.13641 0.00588 0.01580 -3.12509 0.00035 -3.12948 3.13355 0.00371 0.00510 3.12687 -3.12572 -0.00395 0.00322 3.13317 -3.08996 0.03999 -0.00593 -3.12765 3.08560 -0.03613 3.12163 -0.00742 0.02948 -3.09957 -0.00319 3.12907 -3.13963 -0.00738 -0.00832 3.14050 3.13257 -0.00180 0.01039 3.13935 -3.12179 0.00717 -0.00454 -3.13350 3.12975 0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000586 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.852266e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3527 1.3976 1.3998 1.4431 1.3483 0.9715 1.2182 1.3608 1.3502 1.4542 1.3267 1.2842 1.3996 1.4304 1.4486 1.4941 1.094 1.0915 1.0943 1.0925 1.0894 1.0888 1.087 1.5032 1.3993 1.3969 1.3905 1.3911 1.0939 1.0943 1.3881 1.0846 1.3898 1.0843 1.4002 1.3997 1.4821 1.0831 1.0816 1.3919 1.0831 1.3955 1.0831 1.3956 1.0843 1.3938 1.0845 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.4421 109.1612 108.5479 111.72 120.7706 127.4808 105.7183 113.1952 103.3479 134.6096 122.0389 119.7542 132.3536 107.6823 111.5154 120.8376 127.6444 111.2586 109.9144 111.2073 108.4607 107.523 108.3726 110.6367 109.2859 108.1472 109.4609 109.7756 109.5113 133.2001 111.6147 115.17 120.1745 120.4999 119.2948 115.9903 122.4515 121.5557 106.8615 108.9869 109.3238 111.1369 111.3743 109.097 120.4642 119.5886 119.9454 120.5941 119.6276 119.7754 119.7322 118.4379 121.7695 120.0269 120.4842 119.4855 119.8869 119.922 120.1813 119.0321 119.4165 121.5507 118.7074 120.5302 120.7624 120.4673 119.3495 120.181 120.6519 119.1511 120.1958 119.5788 120.1797 120.2375 121.9337 113.5157 124.5466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 74.1816 -111.796 -157.7902 22.7856 178.3585 174.0583 53.8755 -65.2879 -0.0738 -179.3776 -1.3232 -179.5166 176.3304 0.9636 -5.6258 179.0074 89.5578 -149.848 -30.7004 -88.3271 32.2671 151.4147 1.1652 -179.3789 -0.3424 -178.816 -174.7743 -0.2195 4.5188 179.0737 -0.6045 179.9855 179.9891 0.5791 14.9042 -166.6638 -165.9071 12.5249 -119.7557 0.3986 120.4095 59.605 179.7593 -60.2298 -84.1847 34.6096 156.4791 93.7819 -147.4238 -25.5543 177.9214 -1.5989 -0.0697 -179.5899 -178.072 1.3115 -0.0876 179.2959 179.9903 -0.298 -0.5799 179.1318 -179.7021 0.3381 0.9052 -179.0545 0.0204 -179.3058 179.539 0.2128 0.2925 179.1562 -179.09 -0.2264 0.1843 179.5172 -177.0409 2.292 -0.3397 -179.2004 176.7903 -2.0704 178.8621 -0.4206 1.6962 -177.5864 -0.1825 179.2821 -179.8878 -0.4232 -0.4763 179.9369 179.4834 -0.1034 0.5956 179.8712 -178.8645 0.4111 -0.2607 -179.536 179.3217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0547514140 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 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4.217228 4.299059 3.495951 2.338613 4.433752 5.866314 3.163374 4.260233 3.717782 0.000000 3.918915 1.422700 6.427380 6.494111 5.719634 6.339419 2.273095 4.226356 4.403660 5.597068 6.442545 6.683324 3.436339 1.497623 4.144646 0.000000 4.106575 3.184729 4.749193 4.207206 6.396426 7.394125 4.367057 5.615708 5.186807 7.010139 8.157030 6.915993 5.283350 1.391176 3.975044 2.510053 0.000000 4.380622 3.150456 4.123997 4.778330 6.286359 7.164519 4.387667 5.526157 5.184378 6.788621 7.856296 6.836355 5.263469 1.390621 3.770424 2.505101 2.397671 0.000000 5.109708 4.851833 2.344372 2.377076 7.250204 8.384858 6.190168 7.002296 6.280367 8.268452 9.531955 7.407283 6.977015 2.790501 4.303996 4.286951 2.406076 2.404541 0.000000 4.716519 4.370935 3.615542 2.825757 7.010639 8.136470 5.637693 6.595530 5.937960 7.934132 9.182255 7.274047 6.463278 2.409593 4.260991 3.782941 1.383605 2.769989 1.392151 0.000000 4.960520 4.348136 2.741162 3.625325 6.912588 7.930082 5.655558 6.521487 5.938407 7.740692 8.917300 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6.038782 4.962504 6.815294 8.171607 4.951130 6.722816 4.750483 2.769562 5.729445 4.993099 4.011947 3.801587 4.575770 3.477690 2.409592 2.413666 1.388354 1.386856 0.000000 6.125128 6.261247 1.325978 1.208720 8.172129 9.381258 7.613188 8.216202 7.346694 9.416068 10.742623 8.097486 8.328526 4.270234 5.176844 5.765326 3.746902 3.775895 1.481569 2.469036 2.514719 4.235883 5.510511 3.547465 4.994386 4.016391 0.000000 5.353920 5.070263 11.137678 11.552531 4.168745 3.171764 4.200371 2.947141 4.110164 2.144708 1.090775 5.481688 3.117702 7.316706 6.124943 6.263357 8.206641 7.655541 9.532378 9.267893 8.783874 7.480846 5.852554 8.439416 7.049667 8.259933 10.789456 0.000000 5.629737 6.125454 11.856610 12.151879 3.844588 2.546164 5.396496 3.472919 4.293596 2.125918 1.088961 4.924444 4.157911 8.363591 6.467335 7.457459 9.081054 8.726443 10.338735 10.040855 9.722301 7.748512 6.325968 8.745675 7.523617 8.653263 11.485507 1.763459 0.000000 5.332046 5.322409 11.685922 11.773896 4.154561 3.160872 4.341766 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4.341016 2.968763 4.135360 2.147693 1.094312 5.512991 3.132316 7.699688 6.427637 6.610945 8.217085 8.443721 9.972538 9.351505 9.555318 7.685980 6.481246 8.820413 7.802620 8.877983 11.237711 1.764976 1.772491 0.000000 3.332262 5.704492 8.369683 8.547443 2.104320 2.970282 6.218730 4.140102 3.034667 4.032029 5.329035 1.092541 5.509420 6.836031 3.203784 6.930997 7.095855 6.880455 7.426617 7.385305 7.181785 3.912820 3.224600 4.515247 3.932867 4.525408 8.067404 5.804546 5.381581 6.108718 0.000000 2.599756 5.329331 8.022051 7.738797 2.085123 3.287038 5.920539 4.002660 2.699662 4.194001 5.613332 1.089354 5.301089 6.338271 2.914138 6.518750 6.270903 6.657868 6.839867 6.527357 6.904987 3.317448 3.663626 4.292546 4.560193 4.831379 7.462167 6.274957 5.814392 6.124204 1.781397 0.000000 3.863975 6.319687 9.665149 9.501382 2.070353 2.560242 6.590020 4.241885 3.317030 3.809565 4.968802 1.088789 5.678432 7.725038 4.305418 7.657360 7.810761 8.043258 8.503407 8.202336 8.428637 4.973991 4.668561 5.847472 5.588091 6.120154 9.177634 5.728266 4.843934 5.569838 1.784389 1.778886 0.000000 4.347840 3.205640 10.122194 10.087949 4.316637 3.979935 1.964435 2.149272 3.498878 2.690122 2.722360 5.760813 1.086965 5.538271 5.307491 4.281004 6.191342 6.357161 8.075399 7.448141 7.590051 6.523137 5.381388 7.613899 6.672670 7.686504 9.455443 2.643502 3.810345 2.491319 6.256156 6.109967 6.251586 0.000000 4.504626 2.075183 7.087211 6.881209 6.325299 6.914465 2.511274 4.695125 4.975829 6.079412 6.843199 7.328149 3.731667 2.154531 4.906278 1.093867 2.690311 3.369522 4.813851 4.054319 4.536806 5.394273 5.329772 6.217111 6.167558 6.576034 6.269449 6.754675 7.896378 6.750401 7.675186 7.084327 8.212542 4.373301 0.000000 4.665471 2.079708 6.788330 7.153132 6.286895 6.813761 2.608065 4.687599 5.002541 5.989249 6.708200 7.290522 3.788014 2.157781 4.692528 1.094268 3.398540 2.662945 4.817944 4.557766 4.039079 5.352672 4.639174 5.906255 5.279054 5.882637 6.284455 6.387036 7.732702 6.848064 7.401488 7.219618 8.246741 4.455516 1.782470 0.000000 4.105882 3.211026 5.747200 4.896196 6.343231 7.297320 4.196647 5.449262 5.112709 6.843936 7.946084 6.935801 5.054623 2.152481 4.400338 2.714073 1.084607 3.395200 3.398429 2.146209 3.873609 4.256792 5.329498 5.105726 6.027947 5.938776 4.621423 8.137955 8.881806 7.897360 7.347172 6.340131 7.823244 5.913190 2.497457 3.725323 0.000000 4.789961 3.365322 4.787365 5.753975 6.555169 7.360803 4.457662 5.680157 5.457053 6.913178 7.902634 7.158772 5.334828 2.150502 4.101923 2.718948 3.395568 1.084323 3.396583 3.870919 2.145707 4.389568 3.777051 4.368235 3.761972 4.074189 4.660002 7.611496 8.783917 8.310098 6.968926 7.002535 8.227394 6.217656 3.683883 2.442021 4.290478 0.000000 5.150259 5.153635 3.990297 2.538469 7.450779 8.643760 6.383525 7.184736 6.440601 8.504945 9.794456 7.592713 7.125718 3.403527 4.924697 4.665381 2.150668 3.869704 2.150980 1.083122 3.400234 4.069475 5.903585 4.415855 6.140131 5.488958 2.664008 10.037497 10.623475 9.895937 7.836101 6.783946 8.505959 8.096836 4.761709 5.507502 2.478977 4.953945 0.000000 5.711610 5.246398 2.425489 3.959311 7.632355 8.696310 6.552086 7.358353 6.716533 8.557892 9.755037 7.799561 7.322119 3.398548 4.662323 4.661971 3.870589 2.145048 2.156670 3.403605 1.081645 4.214402 4.551601 3.546379 3.941020 3.391697 2.743403 9.610160 10.538131 10.223939 7.485425 7.410803 8.881827 8.315997 5.471978 4.726157 4.955152 2.467831 4.295528 0.000000 2.554200 4.382354 4.990084 4.426277 4.442653 5.778940 5.572083 5.067482 3.855950 6.069863 7.537015 4.214029 5.703589 4.038625 2.141513 4.899218 3.559164 4.295648 3.663512 3.352288 4.131607 1.083090 3.399542 2.165179 3.872296 3.410017 4.204167 7.938937 8.130029 7.885821 4.401811 3.365701 5.128442 6.755856 5.441310 5.740610 3.888996 5.037357 3.543413 4.782608 0.000000 2.702526 3.378894 6.980820 7.618739 3.049183 3.736062 4.021528 3.088614 2.564464 3.743066 4.919515 3.629978 3.787227 4.482175 2.153847 4.383025 5.300418 4.316712 5.753972 5.880035 5.012100 3.407142 1.083099 3.877252 2.160216 3.407604 6.780291 4.843002 5.490964 5.681697 3.282303 3.962253 4.607693 4.672125 5.338419 4.520228 5.777718 4.065586 6.700418 5.293456 4.288042 0.000000 4.506067 5.884724 3.284045 3.565901 6.111760 7.423273 7.215566 6.870698 5.674243 7.809168 9.260072 5.637022 7.480394 4.875617 3.379282 6.080380 4.648977 4.392274 3.270062 3.890903 3.581759 2.142962 3.878365 1.084261 3.395584 2.155189 3.120603 9.486372 9.800060 9.790488 5.343604 4.962395 6.580204 8.563559 6.830071 6.641819 5.404271 5.003955 4.196375 3.678414 2.490139 4.961353 0.000000 4.581880 5.180247 5.901449 7.167044 5.167955 5.950767 6.094796 5.559984 4.874473 6.158404 7.271903 5.193514 6.136787 5.258574 3.378613 5.678559 6.095017 4.426978 5.526575 6.214172 4.586418 3.873896 2.144245 3.396221 1.084490 2.153932 6.182827 7.083690 7.731593 8.104689 4.442873 5.367200 6.160572 7.027604 6.754143 5.627953 6.896026 4.038777 7.077769 4.341701 4.956693 2.477768 4.296169 0.000000 5.254228 6.212551 3.986114 5.364028 6.390349 7.489811 7.434481 7.063413 6.057231 7.845454 9.154932 6.028547 7.657637 5.443502 3.858309 6.425670 5.835660 4.475865 4.407547 5.387122 3.869339 3.401210 3.405147 2.154919 2.153928 1.083952 4.491770 9.143482 9.636926 9.882259 5.354913 5.774475 7.004146 8.679406 7.408448 6.608652 6.755621 4.546050 6.048220 3.415132 4.308143 4.303452 2.485634 2.485147 0.000000 7.551166 7.890589 0.971494 2.304432 9.497027 10.762946 9.283037 9.752858 8.789121 10.903756 12.270232 9.223963 9.953254 5.913597 6.497452 7.395946 5.592716 5.113100 3.202384 4.363115 3.725101 5.392979 6.790853 4.423019 6.039372 4.822737 1.896053 12.330611 12.959941 12.716629 8.927057 8.547348 10.203047 11.013304 7.988335 7.749788 6.501543 5.755121 4.515019 3.366296 5.532976 7.782615 3.659897 6.601456 4.473528 0.000000 C20H19N3O4 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 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2242,-.4758,-.9377;.9443,2.0342,.1844;-5.4131,-.832,.5815;-5.3543,-.4411,-1.6283;3.2776,-1.5591,-.663;4.576,-1.3216,-.3317;2.1435,2.7534,.2492;3.3679,.6062,-.1804;2.5263,-.441,-.5725;4.6453,-.0256,-.0564;5.9408,.6052,.3388;2.8333,-2.8975,-1.0178;3.1829,2.0211,.0691;-1.4197,2.1424,.2092;.3118,-1.1099,-.0899;-.1593,2.9295,.4358;-1.9398,2.0038,-1.0824;-2.0603,1.5073,1.2758;-3.7171,.6071,-.2321;-3.0792,1.2426,-1.3044;-3.2034,.7461,1.0624;-.8693,-1.5443,-.6814;.5551,-1.2899,1.2679;-1.8229,-2.1844,.1048;-.4079,-1.9396,2.041;-1.595,-2.3906,1.4662;-4.8917,-.2506,-.5176;5.8776,1.0496,1.3364;6.7333,-.1452,.3442;6.223,1.3999,-.3586;2.507,-3.4431,-.1292;2.007,-2.8269,-1.7241;3.6672,-3.4191,-1.4847;4.0992,2.6008,.1451;-.0942,3.7768,-.253;-.099,3.2987,1.4641;-1.4424,2.4894,-1.915;-1.6554,1.6016,2.2772;-3.4756,1.126,-2.3056;-3.6829,.2478,1.8941;-1.0287,-1.3736,-1.739;1.4744,-.9314,1.7144;-2.7508,-2.5147,-.3487;-.2252,-2.0847,3.1001;-2.3417,-2.8877,2.0746;-6.1675,-1.3816,.3119; 0.3826411 0.1250648 0.1066688 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= 725 725 725 725 725 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 724 724 724 724 724 MxSgAt= 46 MxSgA2= 46. 1 -1.12062832e-01 -8.28979364e-01 1.01645941e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002486309 0.007577498 -0.009166313 -0.007580030 -0.012842915 -0.004793497 -0.003728320 -0.011425403 0.012087126 -0.008867552 -0.000417519 -0.015009073 -0.007784216 -0.008571243 -0.006914468 0.016530614 -0.009578464 0.000107793 0.004281837 0.017422079 0.006954083 -0.000656189 0.006042891 0.003093351 -0.001930350 0.003663008 0.002159534 0.005131060 0.010528111 0.006721799 0.003679683 0.001061079 0.001531068 -0.000968043 -0.006770557 -0.004413623 0.012595609 -0.004490020 -0.003228200 0.001537153 0.000864645 0.000676571 -0.005064374 -0.005273008 0.001980811 -0.011212651 0.006133617 0.003694157 0.000448596 0.003474702 -0.003391779 0.001034936 -0.000742857 0.004511673 -0.002637279 -0.001443605 -0.000807633 -0.000511086 0.002885006 -0.004936453 0.000029707 -0.002962731 0.004991618 -0.001458106 0.001628048 -0.004090831 0.003326966 0.000497038 0.004039399 -0.003213443 -0.001546108 -0.003559986 0.000349166 -0.002180236 0.004267198 -0.003021459 -0.003518141 0.001496528 0.010864559 0.009312914 0.003474155 -0.000993067 0.000396496 0.002038102 0.001078972 -0.001622261 -0.000500036 0.000059753 0.002004968 -0.001149815 -0.001140222 -0.000495156 0.001852484 -0.002051674 0.001975928 -0.000476531 0.002094271 -0.000107845 -0.000348067 0.001084139 0.000562270 0.000628487 0.001748166 0.000122273 -0.001470318 0.001860724 -0.000787978 0.000861298 0.000840570 0.000763550 -0.000535604 0.000940677 -0.000064840 0.000690149 -0.001335735 -0.001204671 -0.000616759 -0.001341619 -0.001235258 -0.000954190 0.001145738 0.001130700 -0.000139171 0.001014464 0.001156969 -0.001215112 -0.001403855 -0.000035901 -0.000514641 0.000091048 -0.000640316 0.001468218 -0.001075392 -0.000825451 0.000512736 -0.001307437 -0.000421306 -0.001606237 0.017422079 0.004814857 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1239.06802060667 -1239.06802367530 -0.000003068627 -1239.06802367156 0.000000003733 -1239.06802370879 -0.000000037230 -1239.06802370953 -0.000000000739 -1239.06802370978 -0.000000000251 -1239.06802370983 -0.000000000050 -1239.06802370991 -0.000000000072 -1239.06802371 8 1.234022677170e+03 -7.856629816111e+03 2.900518360416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 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) PT145305S 2025-01-27T16:28:21.000 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 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.037113 0.058101 -0.214258 -0.387883 0.053351 -0.106584 -0.255659 0.994816 0.144277 -0.117847 -0.684594 -0.315196 -0.805924 0.446853 0.327031 -0.451072 -0.362069 -0.407917 0.638637 -0.424022 -0.407055 -0.098950 -0.233823 -0.163346 -0.644143 -0.270779 0.205474 0.177167 0.170639 0.177485 0.202802 0.196977 0.200855 0.182894 0.184132 0.179023 0.152397 0.148822 0.167117 0.155887 0.158331 0.182679 0.160963 0.158905 0.154836 0.333561 -0.00000 -19.18213 -19.17714 -19.16563 -19.12442 -14.39912 -14.36285 -14.33636 -10.31959 -10.27991 -10.24538 -10.22242 -10.21665 -10.21082 -10.20663 -10.19744 -10.19507 -10.18772 -10.18749 -10.18675 -10.18226 -10.18226 -10.18031 -10.17942 -10.17913 -10.17676 -10.17286 -10.16694 -1.11964 -1.11291 -1.08929 -1.05347 -1.02959 -0.88963 -0.87126 -0.86628 -0.85683 -0.80323 -0.78829 -0.76026 -0.75669 -0.75144 -0.74575 -0.70976 -0.69090 -0.65131 -0.64542 -0.62595 -0.62053 -0.61838 -0.59021 -0.58078 -0.56930 -0.54644 -0.53944 -0.51965 -0.50862 -0.49991 -0.49577 -0.49427 -0.48402 -0.47535 -0.47272 -0.46530 -0.45430 -0.44727 -0.44479 -0.43613 -0.43367 -0.43134 -0.43079 -0.42614 -0.42262 -0.41431 -0.40581 -0.40333 -0.39498 -0.38692 -0.38235 -0.37471 -0.37338 -0.36757 -0.36094 -0.35439 -0.35065 -0.34540 -0.33857 -0.31009 -0.29901 -0.29125 -0.28415 -0.27408 -0.26814 -0.25917 -0.25722 -0.23960 -0.23119 -0.06763 -0.03835 -0.02474 -0.01833 -0.00979 -0.00010 0.00544 0.00744 0.01647 0.02058 0.02161 0.02934 0.03234 0.03566 0.03794 0.03862 0.04274 0.04792 0.05233 0.05489 0.05862 0.06232 0.06533 0.06951 0.07320 0.07601 0.07625 0.08295 0.08333 0.08725 0.09369 0.09408 0.09629 0.10117 0.10560 0.10796 0.11089 0.11589 0.11766 0.12064 0.12118 0.12393 0.12905 0.13114 0.13492 0.13915 0.14005 0.14290 0.14580 0.14845 0.15259 0.15628 0.15695 0.16177 0.16591 0.16730 0.16974 0.17086 0.17301 0.17912 0.18048 0.18315 0.18511 0.18676 0.18971 0.19126 0.19305 0.19802 0.19871 0.19967 0.20167 0.20462 0.20508 0.20959 0.21021 0.21312 0.21656 0.21965 0.22043 0.22290 0.22503 0.22652 0.22933 0.23156 0.23574 0.23652 0.23857 0.24012 0.24320 0.24722 0.24873 0.25036 0.25307 0.25671 0.25751 0.25935 0.26314 0.26504 0.26741 0.27070 0.27195 0.27451 0.27713 0.27894 0.28050 0.28237 0.28423 0.28727 0.28922 0.29436 0.29620 0.29875 0.30512 0.30835 0.30998 0.31270 0.31579 0.31820 0.32073 0.32151 0.32430 0.32619 0.32756 0.32975 0.33864 0.34060 0.34298 0.34672 0.35017 0.35194 0.35545 0.35711 0.36246 0.36653 0.36700 0.36892 0.37785 0.37934 0.38487 0.38651 0.39402 0.40377 0.40760 0.41964 0.42086 0.42541 0.43037 0.43691 0.44084 0.44967 0.45302 0.45819 0.46997 0.47425 0.47949 0.48584 0.48679 0.49446 0.50325 0.50937 0.51825 0.52867 0.53555 0.53980 0.54025 0.54932 0.55710 0.56000 0.56969 0.57102 0.57425 0.57802 0.58399 0.58957 0.59834 0.60299 0.60367 0.60915 0.61463 0.61960 0.62624 0.62975 0.63296 0.63521 0.64017 0.64554 0.65079 0.65611 0.66056 0.66708 0.67170 0.67302 0.68193 0.68336 0.68506 0.68865 0.69355 0.70401 0.70707 0.70934 0.71222 0.71742 0.72149 0.72459 0.72638 0.73195 0.73645 0.73966 0.74403 0.74997 0.75416 0.75788 0.76114 0.76635 0.76951 0.77364 0.77575 0.78365 0.79130 0.79394 0.79865 0.80725 0.82110 0.82343 0.83001 0.83176 0.84349 0.84566 0.85074 0.85764 0.85860 0.86858 0.87931 0.88322 0.88893 0.89640 0.90568 0.90782 0.91366 0.91478 0.91976 0.92843 0.93106 0.93675 0.94909 0.95627 0.96063 0.96110 0.96884 0.97484 0.98725 0.98858 0.99581 1.00108 1.01327 1.01929 1.02463 1.03629 1.03982 1.04366 1.04867 1.05105 1.05885 1.06097 1.06864 1.08282 1.08686 1.09371 1.09934 1.10950 1.11593 1.12198 1.12695 1.13581 1.13801 1.13829 1.14332 1.14869 1.15422 1.16325 1.18368 1.18667 1.19205 1.20471 1.20841 1.21263 1.22778 1.23208 1.23913 1.24678 1.26425 1.27291 1.28280 1.28998 1.30713 1.31822 1.33868 1.34120 1.36078 1.36468 1.37641 1.39746 1.41021 1.42304 1.43235 1.43587 1.45247 1.46712 1.46837 1.47341 1.49244 1.49393 1.50655 1.50869 1.51178 1.52129 1.52373 1.53592 1.54031 1.54803 1.55275 1.55568 1.56430 1.56950 1.57430 1.57856 1.58180 1.58890 1.59642 1.60519 1.61661 1.61763 1.62860 1.63439 1.64093 1.64738 1.65076 1.65315 1.65815 1.67144 1.67333 1.68613 1.68834 1.69289 1.69587 1.70075 1.71056 1.72151 1.72988 1.73323 1.74585 1.75076 1.75508 1.76365 1.77489 1.78660 1.79514 1.80015 1.80374 1.81467 1.81678 1.82394 1.83115 1.83342 1.85662 1.86744 1.87401 1.87461 1.88842 1.90383 1.90619 1.91283 1.92001 1.92828 1.93560 1.94131 1.94376 1.95575 1.95876 1.96831 1.97165 1.98275 1.98812 1.99695 2.00384 2.00571 2.01792 2.02055 2.02491 2.03035 2.03901 2.04693 2.04972 2.07459 2.07663 2.08942 2.09595 2.10552 2.11491 2.12183 2.12560 2.13204 2.14811 2.15317 2.15779 2.17170 2.19402 2.20686 2.21323 2.22105 2.22818 2.23843 2.24899 2.27489 2.29176 2.32774 2.33022 2.34455 2.35842 2.37134 2.39261 2.40672 2.42274 2.43137 2.44565 2.45679 2.45942 2.46479 2.47316 2.48009 2.48788 2.49464 2.49710 2.50788 2.51799 2.52845 2.55186 2.56063 2.58212 2.58901 2.60584 2.61190 2.62460 2.63765 2.64867 2.65229 2.65372 2.66623 2.66841 2.67950 2.68770 2.69317 2.69760 2.71592 2.72880 2.74706 2.75974 2.76840 2.77262 2.77575 2.78231 2.79346 2.79780 2.80221 2.80369 2.81447 2.82497 2.83188 2.83303 2.84319 2.84927 2.85675 2.86105 2.86814 2.88256 2.88731 2.89761 2.90108 2.90825 2.90916 2.91457 2.92211 2.93514 2.93974 2.95094 2.95795 2.96754 2.97201 2.98653 3.00400 3.00541 3.01173 3.02732 3.03041 3.05078 3.06107 3.07347 3.07922 3.08633 3.09855 3.11736 3.12525 3.13675 3.16798 3.17353 3.18445 3.18870 3.20022 3.22688 3.24547 3.25333 3.28204 3.31072 3.31534 3.35541 3.36173 3.37384 3.38831 3.40542 3.42594 3.45928 3.46550 3.48381 3.52673 3.53498 3.54958 3.55873 3.56856 3.59185 3.60985 3.65740 3.67840 3.69611 3.70921 3.71830 3.75085 3.76662 3.78590 3.79537 3.83187 3.84154 3.85453 3.85639 3.89236 3.92252 3.93538 3.99873 4.00135 4.01392 4.03319 4.04007 4.08755 4.12337 4.14172 4.16538 4.17303 4.18908 4.19319 4.24495 4.25820 4.30870 4.35358 4.39912 4.48126 4.60668 4.81358 4.84731 4.85356 4.98160 4.99849 5.05423 5.08596 5.19032 5.20885 5.41959 5.44426 5.49750 5.51777 5.64458 5.77999 5.86047 5.91492 23.65430 23.68661 23.73087 23.81857 23.89884 23.92619 23.94372 23.96080 23.97260 23.98358 23.98769 23.99812 24.01890 24.05861 24.08401 24.09121 24.10492 24.10798 24.18528 24.20234 35.53837 35.56687 35.60411 49.88520 49.93432 50.00275 50.03032 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 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.024180 0.034984 -0.219139 -0.389737 0.076410 -0.146353 -0.260306 1.040689 0.048203 -0.153114 -0.688808 -0.317872 -0.740680 0.941595 0.365497 -0.623802 -0.855186 -0.336872 0.563400 -0.501397 -0.161335 -0.020525 -0.381669 -0.152227 -0.578793 -0.262660 0.193289 0.179589 0.172911 0.179619 0.204167 0.201344 0.202093 0.186850 0.188285 0.184347 0.157586 0.154186 0.169777 0.162172 0.159802 0.186124 0.164453 0.161375 0.158259 0.329288 -0.00000 -4.50051381e-02 -7.82659936e-01 1.08576798e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1144 -1.9893 2.7597 3.4039 -159.9754 -152.0182 -153.0410 8.6964 -11.8722 -1.0151 -4.9639 2.9933 1.9706 8.6964 -11.8722 -1.0151 -4.8132 -35.7427 14.9296 -28.0863 -1.2756 84.5579 16.5988 -2.7259 -14.0562 19.6687 -9343.0352 -2917.4428 -959.8177 723.0751 -381.0206 -29.3520 22.9160 -53.2261 -18.8480 -2008.2436 -1956.9340 -604.9341 -51.4751 -49.2715 -27.4216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1239.0680237 7.253E-9 3.02E-6 -4.9387576,4.2758906,0.662867,8.1811697,-6.4531356,-0.7148561 C01 [X(C20H19N3O4)] 0.034982 -1.0860118 0.7828338 -0.000000733 0.000001271 0.000004178 0.000001074 0.000002428 0.000007064 0.000002962 0.000000174 -0.000006045 -0.000000117 0.000001720 -0.000006390 0.000004399 -0.000000703 -0.000001611 -0.000001557 0.000002137 -0.000000329 -0.000007624 -0.000002696 0.000004073 0.000000308 -0.000003536 0.000002486 -0.000000085 0.000005455 0.000004103 -0.000001919 0.000004908 0.000003407 -0.000001539 0.000001554 0.000003063 0.000000054 0.000003169 -0.000003071 -0.000000262 0.000001660 -0.000002631 -0.000001089 -0.000003691 0.000003082 0.000004882 0.000002257 -0.000005429 0.000003449 -0.000005701 0.000002409 -0.000000609 -0.000000501 0.000002688 -0.000000249 -0.000001663 0.000000267 0.000001327 0.000000645 -0.000000504 0.000000059 0.000000864 0.000001026 -0.000001025 -0.000003187 -0.000002042 -0.000000124 0.000000161 -0.000000925 -0.000001597 -0.000003009 -0.000001419 0.000002279 0.000001313 -0.000003855 0.000001246 -0.000002001 -0.000005011 0.000001901 -0.000001174 -0.000004473 -0.000000468 -0.000003081 0.000005524 -0.000001559 -0.000000416 0.000002889 -0.000000738 0.000001631 0.000002640 -0.000000853 0.000001788 0.000004835 0.000000813 0.000003565 -0.000004071 0.000001506 0.000004956 -0.000002949 0.000001499 0.000005261 -0.000001704 -0.000001745 -0.000001643 0.000008291 -0.000002920 -0.000001174 0.000006223 -0.000003196 -0.000003268 0.000004556 -0.000001034 0.000000973 0.000004311 -0.000001160 -0.000004517 0.000000304 -0.000000218 0.000001744 0.000001723 -0.000000749 -0.000003610 -0.000001846 0.000000987 0.000003140 -0.000001524 0.000000093 -0.000001183 -0.000001858 0.000002086 0.000001094 -0.000004915 0.000000477 -0.000003137 -0.000004908 0.000001327 -0.000002139 -0.000006621 0.000000441 -0.000001838 -0.000005010 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2822,-.0367,-1.0021;.7445,1.9505,.8416;-5.2843,-1.4994,.1068;-5.2644,-.4268,-1.8651;3.436,-.9458,-1.0136;4.7028,-.6997,-.5814;1.8632,2.7257,1.1689;3.3026,.9541,.1276;2.5735,.0076,-.6014;4.6381,.4432,.0892;5.8614,1.04,.7053;3.1321,-2.1402,-1.7854;2.9726,2.1927,.8026;-1.6181,1.8144,.8206;.4393,-.9919,-.4273;-.4455,2.6086,1.3247;-2.1201,2.0409,-.4657;-2.1907,.8157,1.6118;-3.7449,.281,-.1567;-3.175,1.2817,-.9532;-3.2492,.0533,1.1323;-.6904,-1.33,-1.1642;.6988,-1.5669,.8125;-1.5736,-2.2754,-.651;-.1928,-2.5182,1.31;-1.3267,-2.8778,.5835;-4.8247,-.5528,-.7361;5.7521,1.138,1.7894;6.727,.4072,.5011;6.0609,2.0378,.3027;2.8631,-2.9675,-1.1245;2.3035,-1.9309,-2.4608;4.0157,-2.4037,-2.3645;3.8244,2.8051,1.0873;-.4675,3.6321,.9395;-.4244,2.638,2.4184;-1.6748,2.8107,-1.0866;-1.7984,.6279,2.6051;-3.5565,1.4492,-1.953;-3.6754,-.7264,1.749;-.8657,-.8504,-2.1193;1.576,-1.28,1.3793;-2.4622,-2.5344,-1.2158;.003,-2.9718,2.2754;-2.0187,-3.612,.9798;-5.978,-2.0065,-.3467; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Fenpyroximate_E CONF45 octanol EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] 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 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2822,-.0367,-1.0021;.7445,1.9505,.8416;-5.2843,-1.4994,.1068;-5.2644,-.4268,-1.8651;3.436,-.9458,-1.0136;4.7028,-.6997,-.5814;1.8632,2.7257,1.1689;3.3026,.9541,.1276;2.5735,.0076,-.6014;4.6381,.4432,.0892;5.8614,1.04,.7053;3.1321,-2.1402,-1.7854;2.9726,2.1927,.8026;-1.6181,1.8144,.8206;.4393,-.9919,-.4273;-.4455,2.6086,1.3247;-2.1201,2.0409,-.4657;-2.1907,.8157,1.6118;-3.7449,.281,-.1567;-3.175,1.2817,-.9532;-3.2492,.0533,1.1323;-.6904,-1.33,-1.1642;.6988,-1.5669,.8125;-1.5736,-2.2754,-.651;-.1928,-2.5182,1.31;-1.3267,-2.8778,.5835;-4.8247,-.5528,-.7361;5.7521,1.138,1.7894;6.727,.4072,.5011;6.0609,2.0378,.3027;2.8631,-2.9675,-1.1245;2.3035,-1.9309,-2.4608;4.0157,-2.4037,-2.3645;3.8244,2.8051,1.0873;-.4675,3.6321,.9395;-.4244,2.638,2.4184;-1.6748,2.8107,-1.0866;-1.7984,.6279,2.6051;-3.5565,1.4492,-1.953;-3.6754,-.7264,1.749;-.8657,-.8504,-2.1193;1.576,-1.28,1.3793;-2.4622,-2.5344,-1.2158;.003,-2.9718,2.2754;-2.0187,-3.612,.9798;-5.978,-2.0065,-.3467; Optimization Fenpyroximate_E CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3527 1.3976 1.3998 1.4431 1.3483 0.9715 1.2182 1.3608 1.3502 1.4542 1.3267 1.2842 1.3996 1.4304 1.4486 1.4941 1.094 1.0915 1.0943 1.0925 1.0894 1.0888 1.087 1.5032 1.3993 1.3969 1.3905 1.3911 1.0939 1.0943 1.3881 1.0846 1.3898 1.0843 1.4002 1.3997 1.4821 1.0831 1.0816 1.3919 1.0831 1.3955 1.0831 1.3956 1.0843 1.3938 1.0845 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 A73 A74 A75 A76 A77 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.4421 109.1612 108.5479 111.72 120.7706 127.4808 105.7183 113.1952 103.3479 134.6096 122.0389 119.7542 132.3536 107.6823 111.5154 120.8376 127.6444 111.2586 109.9144 111.2073 108.4607 107.523 108.3726 110.6367 109.2859 108.1472 109.4609 109.7756 109.5113 133.2001 111.6147 115.17 120.1745 120.4999 119.2948 115.9903 122.4515 121.5557 106.8615 108.9869 109.3238 111.1369 111.3743 109.097 120.4642 119.5886 119.9454 120.5941 119.6276 119.7754 119.7322 118.4379 121.7695 120.0269 120.4842 119.4855 119.8869 119.922 120.1813 119.0321 119.4165 121.5507 118.7074 120.5302 120.7624 120.4673 119.3495 120.181 120.6519 119.1511 120.1958 119.5788 120.1797 120.2375 121.9337 113.5157 124.5466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 74.1816 -111.796 -157.7902 22.7856 178.3585 174.0583 53.8755 -65.2879 -0.0738 -179.3776 -1.3232 -179.5166 176.3304 0.9636 -5.6258 179.0074 89.5578 -149.848 -30.7004 -88.3271 32.2671 151.4147 1.1652 -179.3789 -0.3424 -178.816 -174.7743 -0.2195 4.5188 179.0737 -0.6045 179.9855 179.9891 0.5791 14.9042 -166.6638 -165.9071 12.5249 -119.7557 0.3986 120.4095 59.605 179.7593 -60.2298 -84.1847 34.6096 156.4791 93.7819 -147.4238 -25.5543 177.9214 -1.5989 -0.0697 -179.5899 -178.072 1.3115 -0.0876 179.2959 179.9903 -0.298 -0.5799 179.1318 -179.7021 0.3381 0.9052 -179.0545 0.0204 -179.3058 179.539 0.2128 0.2925 179.1562 -179.09 -0.2264 0.1843 179.5172 -177.0409 2.292 -0.3397 -179.2004 176.7903 -2.0704 178.8621 -0.4206 1.6962 -177.5864 -0.1825 179.2821 -179.8878 -0.4232 -0.4763 179.9369 179.4834 -0.1034 0.5956 179.8712 -178.8645 0.4111 -0.2607 -179.536 179.3217 0.0465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00092 0.00121 0.00268 0.00276 0.00638 0.00820 0.00885 0.01330 0.01519 0.01567 0.01682 0.01699 0.01722 0.01746 0.01776 0.01799 0.01873 0.01998 0.02174 0.02211 0.02329 0.02392 0.02569 0.02576 0.02616 0.02766 0.02816 0.02857 0.02963 0.03275 0.03430 0.04180 0.04612 0.05610 0.05639 0.05850 0.05923 0.05983 0.06338 0.07079 0.07715 0.09947 0.10624 0.10835 0.11188 0.11333 0.11359 0.11635 0.11908 0.12108 0.12213 0.12364 0.12674 0.13085 0.13154 0.13995 0.14606 0.15196 0.15476 0.15888 0.16212 0.17749 0.17782 0.17826 0.17998 0.18117 0.19209 0.19263 0.19362 0.19642 0.19662 0.19746 0.20165 0.20442 0.21959 0.23651 0.24156 0.24251 0.25120 0.26704 0.27518 0.28868 0.29806 0.30483 0.30792 0.31930 0.32121 0.32323 0.32829 0.33017 0.33047 0.33613 0.33707 0.34412 0.34524 0.34624 0.34717 0.35333 0.35473 0.35566 0.35627 0.35727 0.35762 0.35782 0.35852 0.36073 0.36275 0.36332 0.37454 0.39373 0.39815 0.40408 0.40605 0.41275 0.42270 0.43594 0.44048 0.44255 0.45900 0.46210 0.46355 0.46589 0.46736 0.50204 0.50356 0.50755 0.51563 0.55130 0.66543 0.79823 3.79844 Angle between quadratic step and forces= 85.42 degrees. 1 2 0.00073249 0.00000074 0.00000012 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 R41 R42 R43 R44 R45 R46 R47 R48 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 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.55627 2.64115 2.64533 2.72713 2.54790 1.83586 2.30205 2.57161 2.55142 2.74800 2.50718 2.42677 2.64483 2.70316 2.73750 2.82335 2.06728 2.06255 2.06795 2.06460 2.05858 2.05751 2.05407 2.84063 2.64428 2.63974 2.62772 2.62880 2.06711 2.06787 2.62311 2.04961 2.62635 2.04907 2.64602 2.64497 2.80084 2.04680 2.04401 2.63024 2.04674 2.63704 2.04676 2.63733 2.04896 2.63396 2.04939 2.04837 2.06720 1.90522 1.89452 1.94988 2.10784 2.22496 1.84513 1.97563 1.80376 2.34938 2.12998 2.09011 2.31001 1.87941 1.94631 2.10901 2.22781 1.94183 1.91837 1.94093 1.89300 1.87663 1.89146 1.93097 1.90740 1.88752 1.91045 1.91595 1.91133 2.32478 1.94804 2.01010 2.09744 2.10312 2.08209 2.02441 2.13718 2.12155 1.86508 1.90218 1.90806 1.93971 1.94385 1.90410 2.10250 2.08722 2.09344 2.10476 2.08790 2.09048 2.08972 2.06713 2.12528 2.09487 2.10285 2.08542 2.09242 2.09303 2.09756 2.07750 2.08421 2.12146 2.07184 2.10365 2.10770 2.10255 2.08304 2.09755 2.10577 2.07958 2.09781 2.08704 2.09753 2.09854 2.12815 1.98122 2.17375 1.29471 -1.95121 -2.75396 0.39768 3.11294 3.03789 0.94030 -1.13949 -0.00129 -3.13073 -0.02309 -3.13316 3.07755 0.01682 -0.09819 3.12427 1.56308 -2.61534 -0.53582 -1.54160 0.56317 2.64269 0.02034 -3.13075 -0.00598 -3.12093 -3.05039 -0.00383 0.07887 3.12543 -0.01055 3.14134 3.14140 0.01011 0.26013 -2.90883 -2.89563 0.21860 -2.09013 0.00696 2.10154 1.04030 3.13739 -1.05121 -1.46930 0.60405 2.73108 1.63680 -2.57303 -0.44601 3.10531 -0.02791 -0.00122 -3.13444 -3.10794 0.02289 -0.00153 3.12930 3.14142 -0.00520 -0.01012 3.12644 -3.13639 0.00590 0.01580 -3.12509 0.00036 -3.12948 3.13355 0.00371 0.00511 3.12687 -3.12571 -0.00395 0.00322 3.13317 -3.08995 0.04000 -0.00593 -3.12764 3.08557 -0.03614 3.12173 -0.00734 0.02960 -3.09947 -0.00318 3.12906 -3.13963 -0.00739 -0.00831 3.14049 3.13258 -0.00180 0.01039 3.13935 -3.12177 0.00718 -0.00455 -3.13349 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2.10135 1.04011 3.13720 -1.05140 -1.46834 0.60499 2.73198 1.63780 -2.57206 -0.44507 3.10534 -0.02788 -0.00123 -3.13445 -3.10795 0.02286 -0.00151 3.12931 3.14147 -0.00516 -0.01011 3.12644 -3.13643 0.00587 0.01581 -3.12508 0.00035 -3.12948 3.13354 0.00371 0.00509 3.12686 -3.12570 -0.00394 0.00323 3.13318 -3.08992 0.04003 -0.00594 -3.12765 3.08556 -0.03616 3.12159 -0.00746 0.02947 -3.09958 -0.00320 3.12906 -3.13964 -0.00738 -0.00833 3.14049 3.13256 -0.00181 0.01040 3.13936 -3.12178 0.00718 -0.00454 -3.13349 3.12975 0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003271 0.000732 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.280690e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 708 A 708 1124 735 96 96 2483.0715878576 46 46 46 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 -0.0540936580 PCM SMD-Coulomb. 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2.664008 10.037497 10.623475 9.895937 7.836101 6.783946 8.505959 8.096836 4.761709 5.507502 2.478977 4.953945 0.000000 5.711610 5.246398 2.425489 3.959311 7.632355 8.696310 6.552086 7.358353 6.716533 8.557892 9.755037 7.799561 7.322119 3.398548 4.662323 4.661971 3.870589 2.145048 2.156670 3.403605 1.081645 4.214402 4.551601 3.546379 3.941020 3.391697 2.743403 9.610160 10.538131 10.223939 7.485425 7.410803 8.881827 8.315997 5.471978 4.726157 4.955152 2.467831 4.295528 0.000000 2.554200 4.382354 4.990084 4.426277 4.442653 5.778940 5.572083 5.067482 3.855950 6.069863 7.537015 4.214029 5.703589 4.038625 2.141513 4.899218 3.559164 4.295648 3.663512 3.352288 4.131607 1.083090 3.399542 2.165179 3.872296 3.410017 4.204167 7.938937 8.130029 7.885821 4.401811 3.365701 5.128442 6.755856 5.441310 5.740610 3.888996 5.037357 3.543413 4.782608 0.000000 2.702526 3.378894 6.980820 7.618739 3.049183 3.736062 4.021528 3.088614 2.564464 3.743066 4.919515 3.629978 3.787227 4.482175 2.153847 4.383025 5.300418 4.316712 5.753972 5.880035 5.012100 3.407142 1.083099 3.877252 2.160216 3.407604 6.780291 4.843002 5.490964 5.681697 3.282303 3.962253 4.607693 4.672125 5.338419 4.520228 5.777718 4.065586 6.700418 5.293456 4.288042 0.000000 4.506067 5.884724 3.284045 3.565901 6.111760 7.423273 7.215566 6.870698 5.674243 7.809168 9.260072 5.637022 7.480394 4.875617 3.379282 6.080380 4.648977 4.392274 3.270062 3.890903 3.581759 2.142962 3.878365 1.084261 3.395584 2.155189 3.120603 9.486372 9.800060 9.790488 5.343604 4.962395 6.580204 8.563559 6.830071 6.641819 5.404271 5.003955 4.196375 3.678414 2.490139 4.961353 0.000000 4.581880 5.180247 5.901449 7.167044 5.167955 5.950767 6.094796 5.559984 4.874473 6.158404 7.271903 5.193514 6.136787 5.258574 3.378613 5.678559 6.095017 4.426978 5.526575 6.214172 4.586418 3.873896 2.144245 3.396221 1.084490 2.153932 6.182827 7.083690 7.731593 8.104689 4.442873 5.367200 6.160572 7.027604 6.754143 5.627953 6.896026 4.038777 7.077769 4.341701 4.956693 2.477768 4.296169 0.000000 5.254228 6.212551 3.986114 5.364028 6.390349 7.489811 7.434481 7.063413 6.057231 7.845454 9.154932 6.028547 7.657637 5.443502 3.858309 6.425670 5.835660 4.475865 4.407547 5.387122 3.869339 3.401210 3.405147 2.154919 2.153928 1.083952 4.491770 9.143482 9.636926 9.882259 5.354913 5.774475 7.004146 8.679406 7.408448 6.608652 6.755621 4.546050 6.048220 3.415132 4.308143 4.303452 2.485634 2.485147 0.000000 7.551166 7.890589 0.971494 2.304432 9.497027 10.762946 9.283037 9.752858 8.789121 10.903756 12.270232 9.223963 9.953254 5.913597 6.497452 7.395946 5.592716 5.113100 3.202384 4.363115 3.725101 5.392979 6.790853 4.423019 6.039372 4.822737 1.896053 12.330611 12.959941 12.716629 8.927057 8.547348 10.203047 11.013304 7.988335 7.749788 6.501543 5.755121 4.515019 3.366296 5.532976 7.782615 3.659897 6.601456 4.473528 0.000000 C20H19N3O4 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 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2242,-.4758,-.9377;.9443,2.0342,.1844;-5.4131,-.832,.5815;-5.3543,-.4411,-1.6283;3.2776,-1.5591,-.663;4.576,-1.3216,-.3317;2.1435,2.7534,.2492;3.3679,.6062,-.1804;2.5263,-.441,-.5725;4.6453,-.0256,-.0564;5.9408,.6052,.3388;2.8333,-2.8975,-1.0178;3.1829,2.0211,.0691;-1.4197,2.1424,.2092;.3118,-1.1099,-.0899;-.1593,2.9295,.4358;-1.9398,2.0038,-1.0824;-2.0603,1.5073,1.2758;-3.7171,.6071,-.2321;-3.0792,1.2426,-1.3044;-3.2034,.7461,1.0624;-.8693,-1.5443,-.6814;.5551,-1.2899,1.2679;-1.8229,-2.1844,.1048;-.4079,-1.9396,2.041;-1.595,-2.3906,1.4662;-4.8917,-.2506,-.5176;5.8776,1.0496,1.3364;6.7333,-.1452,.3442;6.223,1.3999,-.3586;2.507,-3.4431,-.1292;2.007,-2.8269,-1.7241;3.6672,-3.4191,-1.4847;4.0992,2.6008,.1451;-.0942,3.7768,-.253;-.099,3.2987,1.4641;-1.4424,2.4894,-1.915;-1.6554,1.6016,2.2772;-3.4756,1.126,-2.3056;-3.6829,.2478,1.8941;-1.0287,-1.3736,-1.739;1.4744,-.9314,1.7144;-2.7508,-2.5147,-.3487;-.2252,-2.0847,3.1001;-2.3417,-2.8877,2.0746;-6.1675,-1.3816,.3119; 0.3826411 0.1250648 0.1066688 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 724 724 724 724 724 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06802370988 -1239.06802371 1 1.234022677257e+03 -7.856629820730e+03 2.900518364949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14255 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.85D-14 1.00D-09 XBig12= 3.43D+02 8.50D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.85D-14 1.00D-09 XBig12= 6.48D+01 1.56D+00. 138 vectors produced by pass 2 Test12= 5.85D-14 1.00D-09 XBig12= 5.63D-01 8.09D-02. 138 vectors produced by pass 3 Test12= 5.85D-14 1.00D-09 XBig12= 2.63D-03 4.19D-03. 138 vectors produced by pass 4 Test12= 5.85D-14 1.00D-09 XBig12= 5.87D-06 1.90D-04. 130 vectors produced by pass 5 Test12= 5.85D-14 1.00D-09 XBig12= 1.01D-08 5.45D-06. 55 vectors produced by pass 6 Test12= 5.85D-14 1.00D-09 XBig12= 1.54D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 5.85D-14 1.00D-09 XBig12= 2.36D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 878 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.353 53.898 350.510 12.541 2.155 325.941 468.316 59.270 390.101 18.842 -0.265 402.804 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60002.900S 2025-01-27T18:33:45.000 -19.18213 -19.17714 -19.16563 -19.12442 -14.39912 -14.36285 -14.33636 -10.31959 -10.27991 -10.24538 -10.22242 -10.21665 -10.21082 -10.20663 -10.19744 -10.19507 -10.18772 -10.18749 -10.18675 -10.18226 -10.18226 -10.18031 -10.17942 -10.17913 -10.17676 -10.17286 -10.16694 -1.11964 -1.11291 -1.08929 -1.05347 -1.02959 -0.88963 -0.87126 -0.86628 -0.85683 -0.80323 -0.78829 -0.76026 -0.75669 -0.75144 -0.74575 -0.70976 -0.69090 -0.65131 -0.64542 -0.62595 -0.62053 -0.61838 -0.59021 -0.58078 -0.56930 -0.54644 -0.53944 -0.51965 -0.50862 -0.49991 -0.49577 -0.49427 -0.48402 -0.47535 -0.47272 -0.46530 -0.45430 -0.44727 -0.44479 -0.43613 -0.43367 -0.43134 -0.43079 -0.42614 -0.42262 -0.41431 -0.40581 -0.40333 -0.39498 -0.38692 -0.38235 -0.37471 -0.37338 -0.36757 -0.36094 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49.88520 49.93432 50.00275 50.03032 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 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.024180 0.034984 -0.219139 -0.389737 0.076410 -0.146353 -0.260306 1.040689 0.048203 -0.153114 -0.688808 -0.317872 -0.740680 0.941595 0.365497 -0.623802 -0.855187 -0.336872 0.563400 -0.501397 -0.161335 -0.020525 -0.381669 -0.152226 -0.578793 -0.262660 0.193289 0.179589 0.172911 0.179619 0.204167 0.201344 0.202093 0.186850 0.188285 0.184347 0.157586 0.154186 0.169777 0.162172 0.159802 0.186124 0.164453 0.161375 0.158259 0.329288 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.024180 0.034984 0.110149 -0.389737 0.076410 -0.146353 -0.260306 1.040689 0.048203 -0.153114 -0.156688 0.289733 -0.553830 0.941595 0.365497 -0.251171 -0.697600 -0.182686 0.563400 -0.331620 0.000837 0.139277 -0.195545 0.012226 -0.417418 -0.104401 0.193289 0.00000 -4.50049267e-02 -7.82659381e-01 1.08576923e+00 4.47352855e+02 5.38983688e+01 3.50509544e+02 1.25407361e+01 2.15493763e+00 3.25941158e+02 -3.0663 -0.0006 0.0002 0.0007 7.5418 8.3857 12.0005 23.7562 25.8965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3684 23.7161 25.8690 36.9899 51.5415 61.4149 66.3854 71.8456 90.5887 107.9398 118.2520 125.7803 129.2268 141.3936 184.8923 198.4188 205.0156 216.2429 258.3280 259.7528 284.7784 310.1705 334.0256 355.5334 357.4219 390.0120 411.3591 413.4410 421.7649 503.9576 505.1656 513.6412 537.3998 564.4704 575.0904 583.0907 587.9078 613.0608 629.8514 637.5964 648.6332 677.8083 701.2018 706.7521 718.2400 748.3817 758.8597 761.2465 789.2332 800.3817 835.7056 847.2259 853.2232 857.4399 876.7295 912.5450 923.4588 930.2119 968.0404 983.6161 989.9932 1001.6662 1003.1068 1011.0408 1014.4044 1016.4775 1036.5529 1041.7880 1045.6742 1058.7944 1079.6239 1097.3977 1100.0711 1114.9678 1143.3769 1145.8196 1177.0099 1183.2814 1188.8684 1207.4859 1216.9361 1238.7793 1241.2262 1268.1447 1320.6780 1328.4161 1338.8571 1347.1131 1352.9119 1359.5418 1379.2601 1395.8044 1409.7797 1426.6027 1442.2763 1448.3736 1464.4166 1472.8453 1476.1848 1480.1350 1482.3170 1493.0566 1512.0229 1513.4930 1527.7841 1542.3393 1577.2397 1611.0102 1627.7083 1638.0781 1652.6991 1684.4896 1711.2862 3029.1613 3030.4575 3050.3756 3079.5917 3081.6693 3115.3298 3127.7202 3157.4152 3157.8127 3167.1920 3175.5792 3175.6053 3178.0674 3187.2220 3195.5947 3198.5387 3198.6462 3212.1333 3728.7506 5.6004 5.8035 5.2106 7.7415 5.1950 4.4727 4.9217 4.5526 4.6585 4.2288 1.9426 1.7517 1.0883 4.4539 3.7112 5.3302 5.0345 4.0063 4.4949 6.7541 4.2847 4.5380 4.4393 4.9796 2.9977 6.2371 2.8947 5.5902 2.9618 3.2136 3.7203 4.2143 5.6326 2.1396 2.2841 3.9412 5.3632 5.1110 5.8080 4.6600 6.8352 6.4547 2.1940 5.2638 4.2180 3.5402 2.0253 3.8008 4.3380 5.6504 1.2650 5.8352 3.9933 1.2867 2.4213 1.4373 1.4030 4.8272 5.7863 1.3589 1.3857 1.2902 1.3836 1.5830 5.7065 1.6584 3.0050 2.3678 3.3479 1.5126 3.8786 4.8531 1.5097 3.2450 1.3263 1.3506 1.1269 1.3142 1.5675 2.7220 1.3198 1.3921 1.9753 4.0695 6.7204 2.6866 1.4974 1.9420 3.3839 2.4989 1.5054 1.4296 1.3517 2.2773 2.7739 1.5107 1.0434 1.4428 1.4500 1.0739 2.1206 2.3567 2.0689 1.1050 3.0785 2.5246 6.8703 6.5707 5.8868 6.4379 5.8714 7.9718 9.8150 1.0375 1.0559 1.0370 1.1100 1.1012 1.1016 1.1000 1.0880 1.1057 1.0865 1.0899 1.0899 1.0909 1.0933 1.0947 1.0947 1.0959 1.0936 1.0654 0.0003 0.0019 0.0021 0.0062 0.0081 0.0099 0.0128 0.0138 0.0225 0.0290 0.0160 0.0163 0.0107 0.0525 0.0747 0.1236 0.1247 0.1104 0.1767 0.2685 0.2047 0.2572 0.2918 0.3709 0.2256 0.5590 0.2886 0.5630 0.3104 0.4809 0.5594 0.6551 0.9584 0.4017 0.4451 0.7895 1.0922 1.1318 1.3576 1.1162 1.6943 1.7472 0.6356 1.5491 1.2820 1.1682 0.6872 1.2977 1.5920 2.1327 0.5205 2.4678 1.7128 0.5574 1.0965 0.7052 0.7049 2.4610 3.1948 0.7746 0.8002 0.7627 0.8203 0.9534 3.4597 1.0096 1.9023 1.5141 2.1568 0.9991 2.6636 3.4435 1.0764 2.3768 1.0216 1.0448 0.9198 1.0842 1.3053 2.3383 1.1516 1.2587 1.7930 3.8559 6.9062 2.7933 1.5815 2.0764 3.6493 2.7213 1.6873 1.6410 1.5829 2.7307 3.3997 1.8672 1.3184 1.8441 1.8617 1.3862 2.7452 3.0954 2.7868 1.4914 4.2337 3.5384 10.0699 10.0476 9.1893 10.1780 9.4488 13.3274 16.9351 5.6087 5.7132 5.6853 6.2023 6.1617 6.2989 6.3404 6.3905 6.4964 6.4214 6.4757 6.4758 6.4916 6.5437 6.5865 6.5984 6.6065 6.6479 8.7271 0.4488 0.7047 0.7055 2.7265 0.1718 0.3021 0.7997 0.2594 0.4240 0.8020 3.7514 5.7089 0.0713 2.3370 7.1253 1.6961 3.7396 0.6693 2.6030 2.0844 4.0312 5.0517 1.4023 2.3756 0.8370 1.1765 3.8622 30.7256 0.7118 31.7509 15.8333 23.4680 19.4743 58.0914 62.3118 13.7691 16.9239 5.5168 2.7154 25.4101 0.7460 6.2907 37.1312 14.9011 38.9216 63.4831 167.8737 81.3837 6.8595 13.5046 1.1568 51.9461 40.8481 4.6545 2.5126 5.4984 39.8402 336.8819 268.1373 0.0391 0.1266 0.7759 0.6862 26.8485 1.4498 0.9838 27.2258 22.3195 92.9651 2.5148 8.1196 331.0996 16.3590 10.9249 6.9646 2.7393 8.6858 90.0911 299.5971 207.2623 64.6782 4.4513 18.0087 150.4621 55.1947 1.4172 4.5004 4.7570 32.9663 203.1788 21.9650 86.0281 43.4484 60.1327 34.1232 105.4027 13.7948 42.1027 36.2679 14.2436 7.3689 70.5000 193.1633 7.0948 140.3193 5.5657 398.6169 22.0562 43.2965 17.3968 58.4172 147.0137 904.4029 25.4724 87.3640 36.6563 34.8137 15.3727 15.9298 9.4928 6.7640 5.2388 0.3870 13.6056 5.0952 7.5362 20.6225 3.0758 3.5260 2.4538 1.6204 228.6234 0.02 0.02 -0.02 0.01 0.04 -0.07 0.11 -0.06 0.16 -0.08 0.00 0.17 0.00 -0.00 0.07 -0.01 -0.01 0.12 0.02 0.02 -0.04 0.01 0.00 0.04 0.01 0.00 0.03 -0.01 -0.01 0.10 -0.01 -0.01 0.14 0.01 -0.00 0.07 0.01 0.01 0.01 0.01 0.04 -0.09 -0.01 -0.00 -0.07 0.01 0.07 -0.16 -0.09 0.07 -0.05 0.11 -0.00 -0.05 0.01 -0.00 0.06 -0.09 0.04 0.02 0.12 -0.03 0.02 0.02 -0.00 -0.13 -0.06 -0.02 -0.07 -0.01 -0.03 -0.18 -0.09 -0.05 -0.12 -0.06 -0.05 -0.17 0.01 -0.02 0.13 -0.05 0.01 0.13 -0.02 -0.02 0.18 0.02 -0.03 0.13 -0.05 0.01 0.06 0.04 -0.01 0.02 0.02 -0.02 0.12 0.02 -0.00 0.04 0.01 0.00 -0.24 0.01 0.16 -0.19 -0.17 0.10 -0.08 0.19 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenpyroximate_E CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 708 A 708 1124 735 96 96 2483.0715878576 46 46 46 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 -0.0540936580 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.763606 0.000000 6.818299 6.984926 0.000000 6.614741 7.006052 2.244866 0.000000 2.337853 4.367452 8.809485 8.757380 0.000000 3.509527 4.971588 10.042700 10.053172 1.360840 0.000000 3.561155 1.399850 8.370646 8.363398 4.551575 4.781243 0.000000 2.517868 2.836598 8.930588 8.903369 2.220284 2.280022 2.508900 0.000000 1.352721 3.033521 8.032318 7.950936 1.350153 2.243811 3.320610 1.399582 0.000000 3.561356 4.242421 10.110847 10.130907 2.142515 1.326743 3.751726 1.430449 2.220226 0.000000 5.004358 5.199090 11.447053 11.512680 3.574933 2.454515 4.363743 2.624684 3.685631 1.494053 0.000000 2.908660 5.416231 8.650304 8.569891 1.454180 2.447723 5.832218 3.641856 2.515343 3.529302 4.875023 0.000000 3.329356 2.241607 9.071600 9.045823 3.655557 3.643461 1.284189 1.448621 2.627737 2.518582 3.111791 5.049420 0.000000 3.893682 2.366580 4.993287 5.052924 6.043767 6.945484 3.615398 5.043114 4.780764 6.446303 7.520364 6.707792 4.606308 0.000000 1.397635 3.218816 5.770845 5.909160 3.053939 4.276283 4.289023 3.506157 2.363075 4.467257 5.900066 3.227154 4.251100 3.696637 0.000000 3.923878 1.443136 6.463223 6.527626 5.759148 6.409631 2.316975 4.268327 4.425984 5.662037 6.528554 6.709921 3.482759 1.503196 4.100670 0.000000 4.022481 3.150159 4.782688 4.234891 6.331818 7.353693 4.359833 5.562263 5.116907 6.966671 8.128877 6.841752 5.250536 1.399295 3.968610 2.516372 0.000000 4.429481 3.239797 4.146774 4.804221 6.454106 7.390977 4.503152 5.691911 5.314930 7.006377 8.106075 6.972106 5.404713 1.396891 3.787050 2.518403 2.412919 0.000000 5.107596 4.892715 2.368402 2.393423 7.335196 8.515004 6.259783 7.085230 6.339890 8.388170 9.674733 7.470472 7.049836 2.798218 4.381846 4.300935 2.415079 2.414372 0.000000 4.648321 4.362461 3.647981 2.848878 6.976429 8.131591 5.654385 6.575223 5.898418 7.926762 9.190503 7.223625 6.458011 2.419580 4.302113 3.794669 1.388090 2.786646 1.400216 0.000000 5.009711 4.430927 2.757659 3.643618 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4.296169 0.000000 5.254228 6.212551 3.986114 5.364028 6.390349 7.489811 7.434481 7.063413 6.057231 7.845454 9.154932 6.028547 7.657637 5.443502 3.858309 6.425670 5.835660 4.475865 4.407547 5.387122 3.869339 3.401210 3.405147 2.154919 2.153928 1.083952 4.491770 9.143482 9.636926 9.882259 5.354913 5.774475 7.004146 8.679406 7.408448 6.608652 6.755621 4.546050 6.048220 3.415132 4.308143 4.303452 2.485634 2.485147 0.000000 7.551166 7.890589 0.971494 2.304432 9.497027 10.762946 9.283037 9.752858 8.789121 10.903756 12.270232 9.223963 9.953254 5.913597 6.497452 7.395946 5.592716 5.113100 3.202384 4.363115 3.725101 5.392979 6.790853 4.423019 6.039372 4.822737 1.896053 12.330611 12.959941 12.716629 8.927057 8.547348 10.203047 11.013304 7.988335 7.749788 6.501543 5.755121 4.515019 3.366296 5.532976 7.782615 3.659897 6.601456 4.473528 0.000000 C20H19N3O4 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 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2242,-.4758,-.9377;.9443,2.0342,.1844;-5.4131,-.832,.5815;-5.3543,-.4411,-1.6283;3.2776,-1.5591,-.663;4.576,-1.3216,-.3317;2.1435,2.7534,.2492;3.3679,.6062,-.1804;2.5263,-.441,-.5725;4.6453,-.0256,-.0564;5.9408,.6052,.3388;2.8333,-2.8975,-1.0178;3.1829,2.0211,.0691;-1.4197,2.1424,.2092;.3118,-1.1099,-.0899;-.1593,2.9295,.4358;-1.9398,2.0038,-1.0824;-2.0603,1.5073,1.2758;-3.7171,.6071,-.2321;-3.0792,1.2426,-1.3044;-3.2034,.7461,1.0624;-.8693,-1.5443,-.6814;.5551,-1.2899,1.2679;-1.8229,-2.1844,.1048;-.4079,-1.9396,2.041;-1.595,-2.3906,1.4662;-4.8917,-.2506,-.5176;5.8776,1.0496,1.3364;6.7333,-.1452,.3442;6.223,1.3999,-.3586;2.507,-3.4431,-.1292;2.007,-2.8269,-1.7241;3.6672,-3.4191,-1.4847;4.0992,2.6008,.1451;-.0942,3.7768,-.253;-.099,3.2987,1.4641;-1.4424,2.4894,-1.915;-1.6554,1.6016,2.2772;-3.4756,1.126,-2.3056;-3.6829,.2478,1.8941;-1.0287,-1.3736,-1.739;1.4744,-.9314,1.7144;-2.7508,-2.5147,-.3487;-.2252,-2.0847,3.1001;-2.3417,-2.8877,2.0746;-6.1675,-1.3816,.3119; 0.3826411 0.1250648 0.1066688 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 724 724 724 724 724 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06802370970 -1239.06802370967 0.000000000033 -1239.06802371 2 1.234022677140e+03 -7.856629819469e+03 2.900518363805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 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. 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1.03982 1.04366 1.04867 1.05105 1.05885 1.06097 1.06864 1.08282 1.08686 1.09371 1.09934 1.10950 1.11593 1.12198 1.12695 1.13581 1.13801 1.13829 1.14332 1.14869 1.15422 1.16325 1.18368 1.18667 1.19205 1.20471 1.20841 1.21263 1.22778 1.23208 1.23913 1.24678 1.26425 1.27291 1.28280 1.28998 1.30713 1.31822 1.33868 1.34120 1.36078 1.36468 1.37641 1.39746 1.41021 1.42304 1.43235 1.43587 1.45247 1.46712 1.46837 1.47341 1.49244 1.49393 1.50655 1.50869 1.51178 1.52129 1.52373 1.53592 1.54031 1.54803 1.55275 1.55568 1.56430 1.56950 1.57430 1.57856 1.58180 1.58890 1.59642 1.60519 1.61661 1.61763 1.62860 1.63439 1.64093 1.64738 1.65076 1.65315 1.65815 1.67144 1.67333 1.68613 1.68834 1.69289 1.69587 1.70075 1.71056 1.72151 1.72988 1.73323 1.74585 1.75076 1.75508 1.76365 1.77489 1.78660 1.79514 1.80015 1.80374 1.81467 1.81678 1.82394 1.83115 1.83342 1.85662 1.86744 1.87401 1.87461 1.88842 1.90383 1.90619 1.91283 1.92001 1.92828 1.93560 1.94131 1.94376 1.95575 1.95876 1.96831 1.97165 1.98275 1.98812 1.99695 2.00384 2.00571 2.01792 2.02055 2.02491 2.03035 2.03901 2.04693 2.04972 2.07459 2.07663 2.08942 2.09595 2.10552 2.11491 2.12183 2.12560 2.13204 2.14811 2.15317 2.15779 2.17170 2.19402 2.20686 2.21323 2.22105 2.22818 2.23843 2.24899 2.27489 2.29176 2.32774 2.33022 2.34455 2.35842 2.37134 2.39261 2.40672 2.42274 2.43137 2.44565 2.45679 2.45942 2.46479 2.47316 2.48009 2.48788 2.49464 2.49710 2.50788 2.51799 2.52845 2.55186 2.56063 2.58212 2.58901 2.60584 2.61190 2.62460 2.63765 2.64867 2.65229 2.65372 2.66623 2.66841 2.67950 2.68770 2.69317 2.69760 2.71592 2.72880 2.74706 2.75974 2.76840 2.77262 2.77575 2.78231 2.79346 2.79780 2.80221 2.80369 2.81447 2.82497 2.83188 2.83303 2.84319 2.84927 2.85675 2.86105 2.86814 2.88256 2.88731 2.89761 2.90108 2.90825 2.90916 2.91457 2.92211 2.93514 2.93974 2.95094 2.95795 2.96754 2.97201 2.98653 3.00400 3.00541 3.01173 3.02732 3.03041 3.05078 3.06107 3.07347 3.07922 3.08633 3.09855 3.11736 3.12525 3.13675 3.16798 3.17353 3.18445 3.18870 3.20022 3.22688 3.24547 3.25333 3.28204 3.31072 3.31534 3.35541 3.36173 3.37384 3.38831 3.40542 3.42594 3.45928 3.46550 3.48381 3.52673 3.53498 3.54958 3.55873 3.56856 3.59185 3.60985 3.65740 3.67840 3.69611 3.70921 3.71830 3.75085 3.76662 3.78590 3.79537 3.83187 3.84154 3.85453 3.85639 3.89236 3.92252 3.93538 3.99873 4.00135 4.01392 4.03319 4.04007 4.08755 4.12337 4.14172 4.16538 4.17303 4.18908 4.19319 4.24495 4.25820 4.30870 4.35358 4.39912 4.48126 4.60668 4.81358 4.84731 4.85356 4.98160 4.99849 5.05423 5.08596 5.19032 5.20885 5.41959 5.44426 5.49750 5.51777 5.64458 5.77999 5.86047 5.91492 23.65430 23.68661 23.73087 23.81857 23.89884 23.92619 23.94372 23.96080 23.97260 23.98358 23.98769 23.99812 24.01890 24.05861 24.08401 24.09121 24.10492 24.10798 24.18528 24.20234 35.53837 35.56687 35.60411 49.88520 49.93432 50.00275 50.03032 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 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.024180 0.034984 -0.219139 -0.389737 0.076410 -0.146353 -0.260306 1.040689 0.048203 -0.153114 -0.688808 -0.317872 -0.740680 0.941595 0.365497 -0.623802 -0.855186 -0.336872 0.563400 -0.501397 -0.161335 -0.020525 -0.381669 -0.152226 -0.578793 -0.262660 0.193289 0.179589 0.172911 0.179619 0.204167 0.201344 0.202093 0.186850 0.188285 0.184347 0.157586 0.154186 0.169777 0.162172 0.159802 0.186124 0.164453 0.161375 0.158259 0.329288 -0.00000 -0.1144 -1.9893 2.7597 3.4039 -159.9754 -152.0182 -153.0410 8.6964 -11.8722 -1.0151 -4.9639 2.9933 1.9706 8.6964 -11.8722 -1.0151 -4.8131 -35.7427 14.9296 -28.0863 -1.2756 84.5579 16.5988 -2.7259 -14.0562 19.6687 -9343.0354 -2917.4429 -959.8177 723.0751 -381.0207 -29.3520 22.9160 -53.2261 -18.8480 -2008.2436 -1956.9341 -604.9341 -51.4751 -49.2715 -27.4216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Fenpyroximate_E CONF45 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.0680237 RMSD=5.932e-09 Dipole=0.0349821,-1.0860118,0.7828344 Quadrupole=-4.9387566,4.2758913,0.6628653,8.1811722,-6.4531369,-0.7148562 PG=C01 [X(C20H19N3O4)] 0 1.282223964 -0.0366844595 -1.002127646 0 0.744504042 1.9505080606 0.8416292345 0 -5.2843477869 -1.4994397051 0.1067832996 0 -5.2643624938 -0.4268148985 -1.8651445289 0 3.4360495339 -0.945784284 -1.0135558618 0 4.7027763027 -0.6997163208 -0.5814227162 0 1.8632219142 2.7257002624 1.1689307497 0 3.3025566093 0.9541385271 0.1275552546 0 2.5734707376 0.0076358887 -0.6014147336 0 4.6381009805 0.4432205038 0.0892178897 0 5.8614231707 1.0399651964 0.7053131909 0 3.1321256584 -2.1401870538 -1.7853527417 0 2.9726484998 2.1926861777 0.8025837827 0 -1.6180672361 1.8144290722 0.8206316959 0 0.4392700023 -0.9918554221 -0.4272699574 0 -0.4455409548 2.6085796124 1.3247208027 0 -2.1201466795 2.0409277942 -0.465697214 0 -2.1906834573 0.8157016991 1.6118066499 0 -3.7448934256 0.2810005595 -0.1567285988 0 -3.1749543793 1.2816688914 -0.9532437871 0 -3.2491687304 0.0533446831 1.132253543 0 -0.690408021 -1.3300239066 -1.1641817086 0 0.6987662398 -1.5669217411 0.8125394638 0 -1.5736313019 -2.2754354082 -0.6509537281 0 -0.1928449509 -2.5181534348 1.3100295015 0 -1.3266868351 -2.8778023814 0.5835129011 0 -4.8246636301 -0.5527788394 -0.7360794438 0 5.7520574374 1.1380320465 1.7893614214 0 6.7269753241 0.4071994367 0.5011060972 0 6.0609330619 2.0377639403 0.3026813886 0 2.8630548626 -2.9675485251 -1.1245057743 0 2.3034535588 -1.9309254655 -2.4607817704 0 4.0156705496 -2.403657121 -2.3644844466 0 3.8243520127 2.8050999611 1.0872642444 0 -0.4674936428 3.6321352436 0.9394971671 0 -0.4243921172 2.6380404658 2.4183874098 0 -1.6747546296 2.8106671263 -1.0865836235 0 -1.7983877962 0.6278784982 2.6050759409 0 -3.5564996359 1.4491679748 -1.9530044581 0 -3.6754349468 -0.7263536471 1.7489573378 0 -0.8657355963 -0.85037692 -2.1193169668 0 1.5759935357 -1.2800346183 1.3793476992 0 -2.4621796477 -2.5343684526 -1.215806301 0 0.0030215213 -2.9718368529 2.2753929916 0 -2.0187366414 -3.6119744549 0.9797573604 0 -5.977965423 -2.0064837174 -0.3466500167 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2822,-.0367,-1.0021;.7445,1.9505,.8416;-5.2843,-1.4994,.1068;-5.2644,-.4268,-1.8651;3.436,-.9458,-1.0136;4.7028,-.6997,-.5814;1.8632,2.7257,1.1689;3.3026,.9541,.1276;2.5735,.0076,-.6014;4.6381,.4432,.0892;5.8614,1.04,.7053;3.1321,-2.1402,-1.7854;2.9726,2.1927,.8026;-1.6181,1.8144,.8206;.4393,-.9919,-.4273;-.4455,2.6086,1.3247;-2.1201,2.0409,-.4657;-2.1907,.8157,1.6118;-3.7449,.281,-.1567;-3.175,1.2817,-.9532;-3.2492,.0533,1.1323;-.6904,-1.33,-1.1642;.6988,-1.5669,.8125;-1.5736,-2.2754,-.651;-.1928,-2.5182,1.31;-1.3267,-2.8778,.5835;-4.8247,-.5528,-.7361;5.7521,1.138,1.7894;6.727,.4072,.5011;6.0609,2.0378,.3027;2.8631,-2.9675,-1.1245;2.3035,-1.9309,-2.4608;4.0157,-2.4037,-2.3645;3.8244,2.8051,1.0873;-.4675,3.6321,.9395;-.4244,2.638,2.4184;-1.6748,2.8107,-1.0866;-1.7984,.6279,2.6051;-3.5565,1.4492,-1.953;-3.6754,-.7264,1.749;-.8657,-.8504,-2.1193;1.576,-1.28,1.3793;-2.4622,-2.5344,-1.2158;.003,-2.9718,2.2754;-2.0187,-3.612,.9798;-5.978,-2.0065,-.3467; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenpyroximate_E CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 708 A 708 1124 735 96 96 2483.0715878576 46 46 46 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 -0.0540936580 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.763606 0.000000 6.818299 6.984926 0.000000 6.614741 7.006052 2.244866 0.000000 2.337853 4.367452 8.809485 8.757380 0.000000 3.509527 4.971588 10.042700 10.053172 1.360840 0.000000 3.561155 1.399850 8.370646 8.363398 4.551575 4.781243 0.000000 2.517868 2.836598 8.930588 8.903369 2.220284 2.280022 2.508900 0.000000 1.352721 3.033521 8.032318 7.950936 1.350153 2.243811 3.320610 1.399582 0.000000 3.561356 4.242421 10.110847 10.130907 2.142515 1.326743 3.751726 1.430449 2.220226 0.000000 5.004358 5.199090 11.447053 11.512680 3.574933 2.454515 4.363743 2.624684 3.685631 1.494053 0.000000 2.908660 5.416231 8.650304 8.569891 1.454180 2.447723 5.832218 3.641856 2.515343 3.529302 4.875023 0.000000 3.329356 2.241607 9.071600 9.045823 3.655557 3.643461 1.284189 1.448621 2.627737 2.518582 3.111791 5.049420 0.000000 3.893682 2.366580 4.993287 5.052924 6.043767 6.945484 3.615398 5.043114 4.780764 6.446303 7.520364 6.707792 4.606308 0.000000 1.397635 3.218816 5.770845 5.909160 3.053939 4.276283 4.289023 3.506157 2.363075 4.467257 5.900066 3.227154 4.251100 3.696637 0.000000 3.923878 1.443136 6.463223 6.527626 5.759148 6.409631 2.316975 4.268327 4.425984 5.662037 6.528554 6.709921 3.482759 1.503196 4.100670 0.000000 4.022481 3.150159 4.782688 4.234891 6.331818 7.353693 4.359833 5.562263 5.116907 6.966671 8.128877 6.841752 5.250536 1.399295 3.968610 2.516372 0.000000 4.429481 3.239797 4.146774 4.804221 6.454106 7.390977 4.503152 5.691911 5.314930 7.006377 8.106075 6.972106 5.404713 1.396891 3.787050 2.518403 2.412919 0.000000 5.107596 4.892715 2.368402 2.393423 7.335196 8.515004 6.259783 7.085230 6.339890 8.388170 9.674733 7.470472 7.049836 2.798218 4.381846 4.300935 2.415079 2.414372 0.000000 4.648321 4.362461 3.647981 2.848878 6.976429 8.131591 5.654385 6.575223 5.898418 7.926762 9.190503 7.223625 6.458011 2.419580 4.302113 3.794669 1.388090 2.786646 1.400216 0.000000 5.009711 4.430927 2.757659 3.643618 7.091890 8.169285 5.768827 6.689242 6.075428 7.965485 9.173799 7.351525 6.587600 2.420541 4.138736 3.798236 2.789018 1.389802 1.399659 2.421485 0.000000 2.364374 4.104161 4.769522 4.714679 4.147045 5.461074 5.330416 4.778049 3.571967 5.753991 7.213761 3.956511 5.449370 3.832443 1.390528 4.665532 3.727647 3.815898 3.597255 3.610873 3.706019 0.000000 2.444395 3.517847 6.024973 6.635416 3.348605 4.327502 4.462015 3.688451 2.827192 4.481319 5.784495 3.605401 4.393779 4.098941 1.391103 4.359654 4.753603 3.829444 4.909217 5.122321 4.279448 2.427623 0.000000 3.645715 5.045806 3.865974 4.302691 5.195802 6.471554 6.335243 5.900291 4.734271 6.820892 8.252962 4.842448 6.538007 4.346784 2.397787 5.387901 4.354766 3.880202 3.390281 3.912621 3.377939 1.391865 2.794207 0.000000 3.698593 4.589876 5.330008 6.338432 4.586967 5.554405 5.634299 5.066842 4.205441 5.796392 7.048408 4.558473 5.698233 4.587160 2.397366 5.132978 5.258604 3.898335 4.754334 5.334232 3.998165 2.789434 1.395460 2.410589 0.000000 4.170446 5.260137 4.217847 5.244860 5.382098 6.515793 6.474371 6.026737 4.994100 6.844868 8.187348 5.102608 6.651476 4.707246 2.774361 5.605907 5.091594 3.930121 4.046445 4.804052 3.548052 2.419691 2.423494 1.395613 1.393833 0.000000 6.134428 6.306444 1.348293 1.218191 8.274710 9.529828 7.687997 8.310738 7.420552 9.550761 10.899858 8.181157 8.408516 4.278935 5.291233 5.780813 3.756971 3.784595 1.482140 2.476671 2.517983 4.228410 5.825374 3.680218 5.431667 4.402602 0.000000 5.399239 5.160805 11.471250 11.711775 4.190767 3.177881 4.246018 2.965716 4.134854 2.148057 1.093955 5.512653 3.132274 7.464227 6.138044 6.386597 8.238453 7.951261 9.732104 9.339917 9.090127 7.504670 5.814354 8.442311 6.995664 8.227370 11.004714 0.000000 5.665868 6.187707 12.168100 12.250996 3.867164 2.548433 5.429322 3.487883 4.315878 2.129400 1.091455 4.963871 4.168192 8.468892 6.508032 7.547808 9.048500 8.995842 10.493270 10.046295 10.002350 7.797994 6.350862 8.799082 7.556187 8.698247 11.657296 1.773184 0.000000 5.370468 5.344389 11.885520 11.791350 4.186174 3.181199 4.341016 2.968763 4.135360 2.147693 1.094312 5.512991 3.132316 7.699688 6.427637 6.610945 8.217085 8.443721 9.972538 9.351505 9.555318 7.685980 6.481246 8.820413 7.802620 8.877983 11.237711 1.764976 1.772491 0.000000 3.332262 5.704492 8.369683 8.547443 2.104320 2.970282 6.218730 4.140102 3.034667 4.032029 5.329035 1.092541 5.509420 6.836031 3.203784 6.930997 7.095855 6.880455 7.426617 7.385305 7.181785 3.912820 3.224600 4.515247 3.932867 4.525408 8.067404 5.804546 5.381581 6.108718 0.000000 2.599756 5.329331 8.022051 7.738797 2.085123 3.287038 5.920539 4.002660 2.699662 4.194001 5.613332 1.089354 5.301089 6.338271 2.914138 6.518750 6.270903 6.657868 6.839867 6.527357 6.904987 3.317448 3.663626 4.292546 4.560193 4.831379 7.462167 6.274957 5.814392 6.124204 1.781397 0.000000 3.863975 6.319687 9.665149 9.501382 2.070353 2.560242 6.590020 4.241885 3.317030 3.809565 4.968802 1.088789 5.678432 7.725038 4.305418 7.657360 7.810761 8.043258 8.503407 8.202336 8.428637 4.973991 4.668561 5.847472 5.588091 6.120154 9.177634 5.728266 4.843934 5.569838 1.784389 1.778886 0.000000 4.347840 3.205640 10.122194 10.087949 4.316637 3.979935 1.964435 2.149272 3.498878 2.690122 2.722360 5.760813 1.086965 5.538271 5.307491 4.281004 6.191342 6.357161 8.075399 7.448141 7.590051 6.523137 5.381388 7.613899 6.672670 7.686504 9.455443 2.643502 3.810345 2.491319 6.256156 6.109967 6.251586 0.000000 4.504626 2.075183 7.087211 6.881209 6.325299 6.914465 2.511274 4.695125 4.975829 6.079412 6.843199 7.328149 3.731667 2.154531 4.906278 1.093867 2.690311 3.369522 4.813851 4.054319 4.536806 5.394273 5.329772 6.217111 6.167558 6.576034 6.269449 6.754675 7.896378 6.750401 7.675186 7.084327 8.212542 4.373301 0.000000 4.665471 2.079708 6.788330 7.153132 6.286895 6.813761 2.608065 4.687599 5.002541 5.989249 6.708200 7.290522 3.788014 2.157781 4.692528 1.094268 3.398540 2.662945 4.817944 4.557766 4.039079 5.352672 4.639174 5.906255 5.279054 5.882637 6.284455 6.387036 7.732702 6.848064 7.401488 7.219618 8.246741 4.455516 1.782470 0.000000 4.105882 3.211026 5.747200 4.896196 6.343231 7.297320 4.196647 5.449262 5.112709 6.843936 7.946084 6.935801 5.054623 2.152481 4.400338 2.714073 1.084607 3.395200 3.398429 2.146209 3.873609 4.256792 5.329498 5.105726 6.027947 5.938776 4.621423 8.137955 8.881806 7.897360 7.347172 6.340131 7.823244 5.913190 2.497457 3.725323 0.000000 4.789961 3.365322 4.787365 5.753975 6.555169 7.360803 4.457662 5.680157 5.457053 6.913178 7.902634 7.158772 5.334828 2.150502 4.101923 2.718948 3.395568 1.084323 3.396583 3.870919 2.145707 4.389568 3.777051 4.368235 3.761972 4.074189 4.660002 7.611496 8.783917 8.310098 6.968926 7.002535 8.227394 6.217656 3.683883 2.442021 4.290478 0.000000 5.150259 5.153635 3.990297 2.538469 7.450779 8.643760 6.383525 7.184736 6.440601 8.504945 9.794456 7.592713 7.125718 3.403527 4.924697 4.665381 2.150668 3.869704 2.150980 1.083122 3.400234 4.069475 5.903585 4.415855 6.140131 5.488958 2.664008 10.037497 10.623475 9.895937 7.836101 6.783946 8.505959 8.096836 4.761709 5.507502 2.478977 4.953945 0.000000 5.711610 5.246398 2.425489 3.959311 7.632355 8.696310 6.552086 7.358353 6.716533 8.557892 9.755037 7.799561 7.322119 3.398548 4.662323 4.661971 3.870589 2.145048 2.156670 3.403605 1.081645 4.214402 4.551601 3.546379 3.941020 3.391697 2.743403 9.610160 10.538131 10.223939 7.485425 7.410803 8.881827 8.315997 5.471978 4.726157 4.955152 2.467831 4.295528 0.000000 2.554200 4.382354 4.990084 4.426277 4.442653 5.778940 5.572083 5.067482 3.855950 6.069863 7.537015 4.214029 5.703589 4.038625 2.141513 4.899218 3.559164 4.295648 3.663512 3.352288 4.131607 1.083090 3.399542 2.165179 3.872296 3.410017 4.204167 7.938937 8.130029 7.885821 4.401811 3.365701 5.128442 6.755856 5.441310 5.740610 3.888996 5.037357 3.543413 4.782608 0.000000 2.702526 3.378894 6.980820 7.618739 3.049183 3.736062 4.021528 3.088614 2.564464 3.743066 4.919515 3.629978 3.787227 4.482175 2.153847 4.383025 5.300418 4.316712 5.753972 5.880035 5.012100 3.407142 1.083099 3.877252 2.160216 3.407604 6.780291 4.843002 5.490964 5.681697 3.282303 3.962253 4.607693 4.672125 5.338419 4.520228 5.777718 4.065586 6.700418 5.293456 4.288042 0.000000 4.506067 5.884724 3.284045 3.565901 6.111760 7.423273 7.215566 6.870698 5.674243 7.809168 9.260072 5.637022 7.480394 4.875617 3.379282 6.080380 4.648977 4.392274 3.270062 3.890903 3.581759 2.142962 3.878365 1.084261 3.395584 2.155189 3.120603 9.486372 9.800060 9.790488 5.343604 4.962395 6.580204 8.563559 6.830071 6.641819 5.404271 5.003955 4.196375 3.678414 2.490139 4.961353 0.000000 4.581880 5.180247 5.901449 7.167044 5.167955 5.950767 6.094796 5.559984 4.874473 6.158404 7.271903 5.193514 6.136787 5.258574 3.378613 5.678559 6.095017 4.426978 5.526575 6.214172 4.586418 3.873896 2.144245 3.396221 1.084490 2.153932 6.182827 7.083690 7.731593 8.104689 4.442873 5.367200 6.160572 7.027604 6.754143 5.627953 6.896026 4.038777 7.077769 4.341701 4.956693 2.477768 4.296169 0.000000 5.254228 6.212551 3.986114 5.364028 6.390349 7.489811 7.434481 7.063413 6.057231 7.845454 9.154932 6.028547 7.657637 5.443502 3.858309 6.425670 5.835660 4.475865 4.407547 5.387122 3.869339 3.401210 3.405147 2.154919 2.153928 1.083952 4.491770 9.143482 9.636926 9.882259 5.354913 5.774475 7.004146 8.679406 7.408448 6.608652 6.755621 4.546050 6.048220 3.415132 4.308143 4.303452 2.485634 2.485147 0.000000 7.551166 7.890589 0.971494 2.304432 9.497027 10.762946 9.283037 9.752858 8.789121 10.903756 12.270232 9.223963 9.953254 5.913597 6.497452 7.395946 5.592716 5.113100 3.202384 4.363115 3.725101 5.392979 6.790853 4.423019 6.039372 4.822737 1.896053 12.330611 12.959941 12.716629 8.927057 8.547348 10.203047 11.013304 7.988335 7.749788 6.501543 5.755121 4.515019 3.366296 5.532976 7.782615 3.659897 6.601456 4.473528 0.000000 C20H19N3O4 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 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2242,-.4758,-.9377;.9443,2.0342,.1844;-5.4131,-.832,.5815;-5.3543,-.4411,-1.6283;3.2776,-1.5591,-.663;4.576,-1.3216,-.3317;2.1435,2.7534,.2492;3.3679,.6062,-.1804;2.5263,-.441,-.5725;4.6453,-.0256,-.0564;5.9408,.6052,.3388;2.8333,-2.8975,-1.0178;3.1829,2.0211,.0691;-1.4197,2.1424,.2092;.3118,-1.1099,-.0899;-.1593,2.9295,.4358;-1.9398,2.0038,-1.0824;-2.0603,1.5073,1.2758;-3.7171,.6071,-.2321;-3.0792,1.2426,-1.3044;-3.2034,.7461,1.0624;-.8693,-1.5443,-.6814;.5551,-1.2899,1.2679;-1.8229,-2.1844,.1048;-.4079,-1.9396,2.041;-1.595,-2.3906,1.4662;-4.8917,-.2506,-.5176;5.8776,1.0496,1.3364;6.7333,-.1452,.3442;6.223,1.3999,-.3586;2.507,-3.4431,-.1292;2.007,-2.8269,-1.7241;3.6672,-3.4191,-1.4847;4.0992,2.6008,.1451;-.0942,3.7768,-.253;-.099,3.2987,1.4641;-1.4424,2.4894,-1.915;-1.6554,1.6016,2.2772;-3.4756,1.126,-2.3056;-3.6829,.2478,1.8941;-1.0287,-1.3736,-1.739;1.4744,-.9314,1.7144;-2.7508,-2.5147,-.3487;-.2252,-2.0847,3.1001;-2.3417,-2.8877,2.0746;-6.1675,-1.3816,.3119; 0.3826411 0.1250648 0.1066688 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 724 724 724 724 724 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06802370971 -1239.06802370979 -0.000000000084 -1239.06802371 2 1.234022677140e+03 -7.856629819469e+03 2.900518363805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9084 317.23 0.0017 0.000 96 97 0.70146 -1238.92439282 2 Singlet-A 4.0673 304.83 0.0046 0.000 95 97 0.69805 3 Singlet-A 4.5636 271.68 0.0428 0.000 91 97 0.10329 92 97 -0.10144 93 97 0.55152 94 97 0.38762 96 98 -0.11418 4 Singlet-A 4.6877 264.49 0.1168 0.000 91 99 -0.11844 92 97 0.49462 93 97 0.19656 93 99 0.10365 94 97 -0.20239 95 98 0.14115 96 98 -0.32865 5 Singlet-A 4.7286 262.20 0.1947 0.000 91 97 0.14280 92 97 0.31357 93 97 0.14286 95 98 -0.33333 96 98 0.47488 6 Singlet-A 4.7535 260.83 0.0126 0.000 92 97 0.26569 93 97 -0.28290 94 97 0.50318 95 98 0.27348 7 Singlet-A 4.7656 260.17 0.1069 0.000 91 97 0.12666 93 97 0.17999 94 97 -0.20733 95 98 0.52517 96 98 0.32431 8 Singlet-A 4.9570 250.12 0.0007 0.000 88 97 0.68786 9 Singlet-A 5.0274 246.62 0.0032 0.000 96 99 0.67198 96 100 0.10334 10 Singlet-A 5.0987 243.17 0.0190 0.000 91 97 0.11467 93 101 0.19656 94 101 0.10108 95 99 0.47191 95 100 0.35846 96 99 0.15847 PT26721.100S 2025-01-27T19:32:21.000 -19.18213 -19.17714 -19.16563 -19.12442 -14.39912 -14.36285 -14.33636 -10.31959 -10.27991 -10.24538 -10.22242 -10.21665 -10.21082 -10.20663 -10.19744 -10.19507 -10.18772 -10.18749 -10.18675 -10.18226 -10.18226 -10.18031 -10.17942 -10.17913 -10.17676 -10.17286 -10.16694 -1.11964 -1.11291 -1.08929 -1.05347 -1.02959 -0.88963 -0.87126 -0.86628 -0.85683 -0.80323 -0.78829 -0.76026 -0.75669 -0.75144 -0.74575 -0.70976 -0.69090 -0.65131 -0.64542 -0.62595 -0.62053 -0.61838 -0.59021 -0.58078 -0.56930 -0.54644 -0.53944 -0.51965 -0.50862 -0.49991 -0.49577 -0.49427 -0.48402 -0.47535 -0.47272 -0.46530 -0.45430 -0.44727 -0.44479 -0.43613 -0.43367 -0.43134 -0.43079 -0.42614 -0.42262 -0.41431 -0.40581 -0.40333 -0.39498 -0.38692 -0.38235 -0.37471 -0.37338 -0.36757 -0.36094 -0.35439 -0.35065 -0.34540 -0.33857 -0.31009 -0.29901 -0.29125 -0.28415 -0.27408 -0.26814 -0.25917 -0.25722 -0.23960 -0.23119 -0.06763 -0.03835 -0.02474 -0.01833 -0.00979 -0.00010 0.00544 0.00744 0.01647 0.02058 0.02161 0.02934 0.03234 0.03566 0.03794 0.03862 0.04274 0.04792 0.05233 0.05489 0.05862 0.06232 0.06533 0.06951 0.07320 0.07601 0.07625 0.08295 0.08333 0.08725 0.09369 0.09408 0.09629 0.10117 0.10560 0.10796 0.11089 0.11589 0.11766 0.12064 0.12118 0.12393 0.12905 0.13114 0.13492 0.13915 0.14005 0.14290 0.14580 0.14845 0.15259 0.15628 0.15695 0.16177 0.16591 0.16730 0.16974 0.17086 0.17301 0.17912 0.18048 0.18315 0.18511 0.18676 0.18971 0.19126 0.19305 0.19802 0.19871 0.19967 0.20167 0.20462 0.20508 0.20959 0.21021 0.21312 0.21656 0.21965 0.22043 0.22290 0.22503 0.22652 0.22933 0.23156 0.23574 0.23652 0.23857 0.24012 0.24320 0.24722 0.24873 0.25036 0.25307 0.25671 0.25751 0.25935 0.26314 0.26504 0.26741 0.27070 0.27195 0.27451 0.27713 0.27894 0.28050 0.28237 0.28423 0.28727 0.28922 0.29436 0.29620 0.29875 0.30512 0.30835 0.30998 0.31270 0.31579 0.31820 0.32073 0.32151 0.32430 0.32619 0.32756 0.32975 0.33864 0.34060 0.34298 0.34672 0.35017 0.35194 0.35545 0.35711 0.36246 0.36653 0.36700 0.36892 0.37785 0.37934 0.38487 0.38651 0.39402 0.40377 0.40760 0.41964 0.42086 0.42541 0.43037 0.43691 0.44084 0.44967 0.45302 0.45819 0.46997 0.47425 0.47949 0.48584 0.48679 0.49446 0.50325 0.50937 0.51825 0.52867 0.53555 0.53980 0.54025 0.54932 0.55710 0.56000 0.56969 0.57102 0.57425 0.57802 0.58399 0.58957 0.59834 0.60299 0.60367 0.60915 0.61463 0.61960 0.62624 0.62975 0.63296 0.63521 0.64017 0.64554 0.65079 0.65611 0.66056 0.66708 0.67170 0.67302 0.68193 0.68336 0.68506 0.68865 0.69355 0.70401 0.70707 0.70934 0.71222 0.71742 0.72149 0.72459 0.72638 0.73195 0.73645 0.73966 0.74403 0.74997 0.75416 0.75788 0.76114 0.76635 0.76951 0.77364 0.77575 0.78365 0.79130 0.79394 0.79865 0.80725 0.82110 0.82343 0.83001 0.83176 0.84349 0.84566 0.85074 0.85764 0.85860 0.86858 0.87931 0.88322 0.88893 0.89640 0.90568 0.90782 0.91366 0.91478 0.91976 0.92843 0.93106 0.93675 0.94909 0.95627 0.96063 0.96110 0.96884 0.97484 0.98725 0.98858 0.99581 1.00108 1.01327 1.01929 1.02463 1.03629 1.03982 1.04366 1.04867 1.05105 1.05885 1.06097 1.06864 1.08282 1.08686 1.09371 1.09934 1.10950 1.11593 1.12198 1.12695 1.13581 1.13801 1.13829 1.14332 1.14869 1.15422 1.16325 1.18368 1.18667 1.19205 1.20471 1.20841 1.21263 1.22778 1.23208 1.23913 1.24678 1.26425 1.27291 1.28280 1.28998 1.30713 1.31822 1.33868 1.34120 1.36078 1.36468 1.37641 1.39746 1.41021 1.42304 1.43235 1.43587 1.45247 1.46712 1.46837 1.47341 1.49244 1.49393 1.50655 1.50869 1.51178 1.52129 1.52373 1.53592 1.54031 1.54803 1.55275 1.55568 1.56430 1.56950 1.57430 1.57856 1.58180 1.58890 1.59642 1.60519 1.61661 1.61763 1.62860 1.63439 1.64093 1.64738 1.65076 1.65315 1.65815 1.67144 1.67333 1.68613 1.68834 1.69289 1.69587 1.70075 1.71056 1.72151 1.72988 1.73323 1.74585 1.75076 1.75508 1.76365 1.77489 1.78660 1.79514 1.80015 1.80374 1.81467 1.81678 1.82394 1.83115 1.83342 1.85662 1.86744 1.87401 1.87461 1.88842 1.90383 1.90619 1.91283 1.92001 1.92828 1.93560 1.94131 1.94376 1.95575 1.95876 1.96831 1.97165 1.98275 1.98812 1.99695 2.00384 2.00571 2.01792 2.02055 2.02491 2.03035 2.03901 2.04693 2.04972 2.07459 2.07663 2.08942 2.09595 2.10552 2.11491 2.12183 2.12560 2.13204 2.14811 2.15317 2.15779 2.17170 2.19402 2.20686 2.21323 2.22105 2.22818 2.23843 2.24899 2.27489 2.29176 2.32774 2.33022 2.34455 2.35842 2.37134 2.39261 2.40672 2.42274 2.43137 2.44565 2.45679 2.45942 2.46479 2.47316 2.48009 2.48788 2.49464 2.49710 2.50788 2.51799 2.52845 2.55186 2.56063 2.58212 2.58901 2.60584 2.61190 2.62460 2.63765 2.64867 2.65229 2.65372 2.66623 2.66841 2.67950 2.68770 2.69317 2.69760 2.71592 2.72880 2.74706 2.75974 2.76840 2.77262 2.77575 2.78231 2.79346 2.79780 2.80221 2.80369 2.81447 2.82497 2.83188 2.83303 2.84319 2.84927 2.85675 2.86105 2.86814 2.88256 2.88731 2.89761 2.90108 2.90825 2.90916 2.91457 2.92211 2.93514 2.93974 2.95094 2.95795 2.96754 2.97201 2.98653 3.00400 3.00541 3.01173 3.02732 3.03041 3.05078 3.06107 3.07347 3.07922 3.08633 3.09855 3.11736 3.12525 3.13675 3.16798 3.17353 3.18445 3.18870 3.20022 3.22688 3.24547 3.25333 3.28204 3.31072 3.31534 3.35541 3.36173 3.37384 3.38831 3.40542 3.42594 3.45928 3.46550 3.48381 3.52673 3.53498 3.54958 3.55873 3.56856 3.59185 3.60985 3.65740 3.67840 3.69611 3.70921 3.71830 3.75085 3.76662 3.78590 3.79537 3.83187 3.84154 3.85453 3.85639 3.89236 3.92252 3.93538 3.99873 4.00135 4.01392 4.03319 4.04007 4.08755 4.12337 4.14172 4.16538 4.17303 4.18908 4.19319 4.24495 4.25820 4.30870 4.35358 4.39912 4.48126 4.60668 4.81358 4.84731 4.85356 4.98160 4.99849 5.05423 5.08596 5.19032 5.20885 5.41959 5.44426 5.49750 5.51777 5.64458 5.77999 5.86047 5.91492 23.65430 23.68661 23.73087 23.81857 23.89884 23.92619 23.94372 23.96080 23.97260 23.98358 23.98769 23.99812 24.01890 24.05861 24.08401 24.09121 24.10492 24.10798 24.18528 24.20234 35.53837 35.56687 35.60411 49.88520 49.93432 50.00275 50.03032 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 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.024180 0.034984 -0.219139 -0.389737 0.076410 -0.146353 -0.260306 1.040689 0.048203 -0.153114 -0.688808 -0.317872 -0.740680 0.941595 0.365497 -0.623802 -0.855186 -0.336872 0.563400 -0.501397 -0.161335 -0.020525 -0.381669 -0.152226 -0.578793 -0.262660 0.193289 0.179589 0.172911 0.179619 0.204167 0.201344 0.202093 0.186850 0.188285 0.184347 0.157586 0.154186 0.169777 0.162172 0.159802 0.186124 0.164453 0.161375 0.158259 0.329288 -0.00000 -0.1144 -1.9893 2.7597 3.4039 -159.9754 -152.0182 -153.0410 8.6964 -11.8722 -1.0151 -4.9639 2.9933 1.9706 8.6964 -11.8722 -1.0151 -4.8131 -35.7427 14.9296 -28.0863 -1.2756 84.5579 16.5988 -2.7259 -14.0562 19.6687 -9343.0354 -2917.4429 -959.8177 723.0751 -381.0207 -29.3520 22.9160 -53.2261 -18.8480 -2008.2436 -1956.9341 -604.9341 -51.4751 -49.2715 -27.4216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Fenpyroximate_E CONF45 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.0680237 RMSD=5.936e-09 PG=C01 [X(C20H19N3O4)] 0 1.282223964 -0.0366844595 -1.002127646 0 0.744504042 1.9505080606 0.8416292345 0 -5.2843477869 -1.4994397051 0.1067832996 0 -5.2643624938 -0.4268148985 -1.8651445289 0 3.4360495339 -0.945784284 -1.0135558618 0 4.7027763027 -0.6997163208 -0.5814227162 0 1.8632219142 2.7257002624 1.1689307497 0 3.3025566093 0.9541385271 0.1275552546 0 2.5734707376 0.0076358887 -0.6014147336 0 4.6381009805 0.4432205038 0.0892178897 0 5.8614231707 1.0399651964 0.7053131909 0 3.1321256584 -2.1401870538 -1.7853527417 0 2.9726484998 2.1926861777 0.8025837827 0 -1.6180672361 1.8144290722 0.8206316959 0 0.4392700023 -0.9918554221 -0.4272699574 0 -0.4455409548 2.6085796124 1.3247208027 0 -2.1201466795 2.0409277942 -0.465697214 0 -2.1906834573 0.8157016991 1.6118066499 0 -3.7448934256 0.2810005595 -0.1567285988 0 -3.1749543793 1.2816688914 -0.9532437871 0 -3.2491687304 0.0533446831 1.132253543 0 -0.690408021 -1.3300239066 -1.1641817086 0 0.6987662398 -1.5669217411 0.8125394638 0 -1.5736313019 -2.2754354082 -0.6509537281 0 -0.1928449509 -2.5181534348 1.3100295015 0 -1.3266868351 -2.8778023814 0.5835129011 0 -4.8246636301 -0.5527788394 -0.7360794438 0 5.7520574374 1.1380320465 1.7893614214 0 6.7269753241 0.4071994367 0.5011060972 0 6.0609330619 2.0377639403 0.3026813886 0 2.8630548626 -2.9675485251 -1.1245057743 0 2.3034535588 -1.9309254655 -2.4607817704 0 4.0156705496 -2.403657121 -2.3644844466 0 3.8243520127 2.8050999611 1.0872642444 0 -0.4674936428 3.6321352436 0.9394971671 0 -0.4243921172 2.6380404658 2.4183874098 0 -1.6747546296 2.8106671263 -1.0865836235 0 -1.7983877962 0.6278784982 2.6050759409 0 -3.5564996359 1.4491679748 -1.9530044581 0 -3.6754349468 -0.7263536471 1.7489573378 0 -0.8657355963 -0.85037692 -2.1193169668 0 1.5759935357 -1.2800346183 1.3793476992 0 -2.4621796477 -2.5343684526 -1.215806301 0 0.0030215213 -2.9718368529 2.2753929916 0 -2.0187366414 -3.6119744549 0.9797573604 0 -5.977965423 -2.0064837174 -0.3466500167 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2822,-.0367,-1.0021;.7445,1.9505,.8416;-5.2843,-1.4994,.1068;-5.2644,-.4268,-1.8651;3.436,-.9458,-1.0136;4.7028,-.6997,-.5814;1.8632,2.7257,1.1689;3.3026,.9541,.1276;2.5735,.0076,-.6014;4.6381,.4432,.0892;5.8614,1.04,.7053;3.1321,-2.1402,-1.7854;2.9726,2.1927,.8026;-1.6181,1.8144,.8206;.4393,-.9919,-.4273;-.4455,2.6086,1.3247;-2.1201,2.0409,-.4657;-2.1907,.8157,1.6118;-3.7449,.281,-.1567;-3.175,1.2817,-.9532;-3.2492,.0533,1.1323;-.6904,-1.33,-1.1642;.6988,-1.5669,.8125;-1.5736,-2.2754,-.651;-.1928,-2.5182,1.31;-1.3267,-2.8778,.5835;-4.8247,-.5528,-.7361;5.7521,1.138,1.7894;6.727,.4072,.5011;6.0609,2.0378,.3027;2.8631,-2.9675,-1.1245;2.3035,-1.9309,-2.4608;4.0157,-2.4037,-2.3645;3.8244,2.8051,1.0873;-.4675,3.6321,.9395;-.4244,2.638,2.4184;-1.6748,2.8107,-1.0866;-1.7984,.6279,2.6051;-3.5565,1.4492,-1.953;-3.6754,-.7264,1.749;-.8657,-.8504,-2.1193;1.576,-1.28,1.3793;-2.4622,-2.5344,-1.2158;.003,-2.9718,2.2754;-2.0187,-3.612,.9798;-5.978,-2.0065,-.3467; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenpyroximate_E CONF45 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1386 A 1224 A 1224 1775 1386 96 96 2483.0715878576 46 46 46 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 -0.0540936580 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.763606 0.000000 6.818299 6.984926 0.000000 6.614741 7.006052 2.244866 0.000000 2.337853 4.367452 8.809485 8.757380 0.000000 3.509527 4.971588 10.042700 10.053172 1.360840 0.000000 3.561155 1.399850 8.370646 8.363398 4.551575 4.781243 0.000000 2.517868 2.836598 8.930588 8.903369 2.220284 2.280022 2.508900 0.000000 1.352721 3.033521 8.032318 7.950936 1.350153 2.243811 3.320610 1.399582 0.000000 3.561356 4.242421 10.110847 10.130907 2.142515 1.326743 3.751726 1.430449 2.220226 0.000000 5.004358 5.199090 11.447053 11.512680 3.574933 2.454515 4.363743 2.624684 3.685631 1.494053 0.000000 2.908660 5.416231 8.650304 8.569891 1.454180 2.447723 5.832218 3.641856 2.515343 3.529302 4.875023 0.000000 3.329356 2.241607 9.071600 9.045823 3.655557 3.643461 1.284189 1.448621 2.627737 2.518582 3.111791 5.049420 0.000000 3.893682 2.366580 4.993287 5.052924 6.043767 6.945484 3.615398 5.043114 4.780764 6.446303 7.520364 6.707792 4.606308 0.000000 1.397635 3.218816 5.770845 5.909160 3.053939 4.276283 4.289023 3.506157 2.363075 4.467257 5.900066 3.227154 4.251100 3.696637 0.000000 3.923878 1.443136 6.463223 6.527626 5.759148 6.409631 2.316975 4.268327 4.425984 5.662037 6.528554 6.709921 3.482759 1.503196 4.100670 0.000000 4.022481 3.150159 4.782688 4.234891 6.331818 7.353693 4.359833 5.562263 5.116907 6.966671 8.128877 6.841752 5.250536 1.399295 3.968610 2.516372 0.000000 4.429481 3.239797 4.146774 4.804221 6.454106 7.390977 4.503152 5.691911 5.314930 7.006377 8.106075 6.972106 5.404713 1.396891 3.787050 2.518403 2.412919 0.000000 5.107596 4.892715 2.368402 2.393423 7.335196 8.515004 6.259783 7.085230 6.339890 8.388170 9.674733 7.470472 7.049836 2.798218 4.381846 4.300935 2.415079 2.414372 0.000000 4.648321 4.362461 3.647981 2.848878 6.976429 8.131591 5.654385 6.575223 5.898418 7.926762 9.190503 7.223625 6.458011 2.419580 4.302113 3.794669 1.388090 2.786646 1.400216 0.000000 5.009711 4.430927 2.757659 3.643618 7.091890 8.169285 5.768827 6.689242 6.075428 7.965485 9.173799 7.351525 6.587600 2.420541 4.138736 3.798236 2.789018 1.389802 1.399659 2.421485 0.000000 2.364374 4.104161 4.769522 4.714679 4.147045 5.461074 5.330416 4.778049 3.571967 5.753991 7.213761 3.956511 5.449370 3.832443 1.390528 4.665532 3.727647 3.815898 3.597255 3.610873 3.706019 0.000000 2.444395 3.517847 6.024973 6.635416 3.348605 4.327502 4.462015 3.688451 2.827192 4.481319 5.784495 3.605401 4.393779 4.098941 1.391103 4.359654 4.753603 3.829444 4.909217 5.122321 4.279448 2.427623 0.000000 3.645715 5.045806 3.865974 4.302691 5.195802 6.471554 6.335243 5.900291 4.734271 6.820892 8.252962 4.842448 6.538007 4.346784 2.397787 5.387901 4.354766 3.880202 3.390281 3.912621 3.377939 1.391865 2.794207 0.000000 3.698593 4.589876 5.330008 6.338432 4.586967 5.554405 5.634299 5.066842 4.205441 5.796392 7.048408 4.558473 5.698233 4.587160 2.397366 5.132978 5.258604 3.898335 4.754334 5.334232 3.998165 2.789434 1.395460 2.410589 0.000000 4.170446 5.260137 4.217847 5.244860 5.382098 6.515793 6.474371 6.026737 4.994100 6.844868 8.187348 5.102608 6.651476 4.707246 2.774361 5.605907 5.091594 3.930121 4.046445 4.804052 3.548052 2.419691 2.423494 1.395613 1.393833 0.000000 6.134428 6.306444 1.348293 1.218191 8.274710 9.529828 7.687997 8.310738 7.420552 9.550761 10.899858 8.181157 8.408516 4.278935 5.291233 5.780813 3.756971 3.784595 1.482140 2.476671 2.517983 4.228410 5.825374 3.680218 5.431667 4.402602 0.000000 5.399239 5.160805 11.471250 11.711775 4.190767 3.177881 4.246018 2.965716 4.134854 2.148057 1.093955 5.512653 3.132274 7.464227 6.138044 6.386597 8.238453 7.951261 9.732104 9.339917 9.090127 7.504670 5.814354 8.442311 6.995664 8.227370 11.004714 0.000000 5.665868 6.187707 12.168100 12.250996 3.867164 2.548433 5.429322 3.487883 4.315878 2.129400 1.091455 4.963871 4.168192 8.468892 6.508032 7.547808 9.048500 8.995842 10.493270 10.046295 10.002350 7.797994 6.350862 8.799082 7.556187 8.698247 11.657296 1.773184 0.000000 5.370468 5.344389 11.885520 11.791350 4.186174 3.181199 4.341016 2.968763 4.135360 2.147693 1.094312 5.512991 3.132316 7.699688 6.427637 6.610945 8.217085 8.443721 9.972538 9.351505 9.555318 7.685980 6.481246 8.820413 7.802620 8.877983 11.237711 1.764976 1.772491 0.000000 3.332262 5.704492 8.369683 8.547443 2.104320 2.970282 6.218730 4.140102 3.034667 4.032029 5.329035 1.092541 5.509420 6.836031 3.203784 6.930997 7.095855 6.880455 7.426617 7.385305 7.181785 3.912820 3.224600 4.515247 3.932867 4.525408 8.067404 5.804546 5.381581 6.108718 0.000000 2.599756 5.329331 8.022051 7.738797 2.085123 3.287038 5.920539 4.002660 2.699662 4.194001 5.613332 1.089354 5.301089 6.338271 2.914138 6.518750 6.270903 6.657868 6.839867 6.527357 6.904987 3.317448 3.663626 4.292546 4.560193 4.831379 7.462167 6.274957 5.814392 6.124204 1.781397 0.000000 3.863975 6.319687 9.665149 9.501382 2.070353 2.560242 6.590020 4.241885 3.317030 3.809565 4.968802 1.088789 5.678432 7.725038 4.305418 7.657360 7.810761 8.043258 8.503407 8.202336 8.428637 4.973991 4.668561 5.847472 5.588091 6.120154 9.177634 5.728266 4.843934 5.569838 1.784389 1.778886 0.000000 4.347840 3.205640 10.122194 10.087949 4.316637 3.979935 1.964435 2.149272 3.498878 2.690122 2.722360 5.760813 1.086965 5.538271 5.307491 4.281004 6.191342 6.357161 8.075399 7.448141 7.590051 6.523137 5.381388 7.613899 6.672670 7.686504 9.455443 2.643502 3.810345 2.491319 6.256156 6.109967 6.251586 0.000000 4.504626 2.075183 7.087211 6.881209 6.325299 6.914465 2.511274 4.695125 4.975829 6.079412 6.843199 7.328149 3.731667 2.154531 4.906278 1.093867 2.690311 3.369522 4.813851 4.054319 4.536806 5.394273 5.329772 6.217111 6.167558 6.576034 6.269449 6.754675 7.896378 6.750401 7.675186 7.084327 8.212542 4.373301 0.000000 4.665471 2.079708 6.788330 7.153132 6.286895 6.813761 2.608065 4.687599 5.002541 5.989249 6.708200 7.290522 3.788014 2.157781 4.692528 1.094268 3.398540 2.662945 4.817944 4.557766 4.039079 5.352672 4.639174 5.906255 5.279054 5.882637 6.284455 6.387036 7.732702 6.848064 7.401488 7.219618 8.246741 4.455516 1.782470 0.000000 4.105882 3.211026 5.747200 4.896196 6.343231 7.297320 4.196647 5.449262 5.112709 6.843936 7.946084 6.935801 5.054623 2.152481 4.400338 2.714073 1.084607 3.395200 3.398429 2.146209 3.873609 4.256792 5.329498 5.105726 6.027947 5.938776 4.621423 8.137955 8.881806 7.897360 7.347172 6.340131 7.823244 5.913190 2.497457 3.725323 0.000000 4.789961 3.365322 4.787365 5.753975 6.555169 7.360803 4.457662 5.680157 5.457053 6.913178 7.902634 7.158772 5.334828 2.150502 4.101923 2.718948 3.395568 1.084323 3.396583 3.870919 2.145707 4.389568 3.777051 4.368235 3.761972 4.074189 4.660002 7.611496 8.783917 8.310098 6.968926 7.002535 8.227394 6.217656 3.683883 2.442021 4.290478 0.000000 5.150259 5.153635 3.990297 2.538469 7.450779 8.643760 6.383525 7.184736 6.440601 8.504945 9.794456 7.592713 7.125718 3.403527 4.924697 4.665381 2.150668 3.869704 2.150980 1.083122 3.400234 4.069475 5.903585 4.415855 6.140131 5.488958 2.664008 10.037497 10.623475 9.895937 7.836101 6.783946 8.505959 8.096836 4.761709 5.507502 2.478977 4.953945 0.000000 5.711610 5.246398 2.425489 3.959311 7.632355 8.696310 6.552086 7.358353 6.716533 8.557892 9.755037 7.799561 7.322119 3.398548 4.662323 4.661971 3.870589 2.145048 2.156670 3.403605 1.081645 4.214402 4.551601 3.546379 3.941020 3.391697 2.743403 9.610160 10.538131 10.223939 7.485425 7.410803 8.881827 8.315997 5.471978 4.726157 4.955152 2.467831 4.295528 0.000000 2.554200 4.382354 4.990084 4.426277 4.442653 5.778940 5.572083 5.067482 3.855950 6.069863 7.537015 4.214029 5.703589 4.038625 2.141513 4.899218 3.559164 4.295648 3.663512 3.352288 4.131607 1.083090 3.399542 2.165179 3.872296 3.410017 4.204167 7.938937 8.130029 7.885821 4.401811 3.365701 5.128442 6.755856 5.441310 5.740610 3.888996 5.037357 3.543413 4.782608 0.000000 2.702526 3.378894 6.980820 7.618739 3.049183 3.736062 4.021528 3.088614 2.564464 3.743066 4.919515 3.629978 3.787227 4.482175 2.153847 4.383025 5.300418 4.316712 5.753972 5.880035 5.012100 3.407142 1.083099 3.877252 2.160216 3.407604 6.780291 4.843002 5.490964 5.681697 3.282303 3.962253 4.607693 4.672125 5.338419 4.520228 5.777718 4.065586 6.700418 5.293456 4.288042 0.000000 4.506067 5.884724 3.284045 3.565901 6.111760 7.423273 7.215566 6.870698 5.674243 7.809168 9.260072 5.637022 7.480394 4.875617 3.379282 6.080380 4.648977 4.392274 3.270062 3.890903 3.581759 2.142962 3.878365 1.084261 3.395584 2.155189 3.120603 9.486372 9.800060 9.790488 5.343604 4.962395 6.580204 8.563559 6.830071 6.641819 5.404271 5.003955 4.196375 3.678414 2.490139 4.961353 0.000000 4.581880 5.180247 5.901449 7.167044 5.167955 5.950767 6.094796 5.559984 4.874473 6.158404 7.271903 5.193514 6.136787 5.258574 3.378613 5.678559 6.095017 4.426978 5.526575 6.214172 4.586418 3.873896 2.144245 3.396221 1.084490 2.153932 6.182827 7.083690 7.731593 8.104689 4.442873 5.367200 6.160572 7.027604 6.754143 5.627953 6.896026 4.038777 7.077769 4.341701 4.956693 2.477768 4.296169 0.000000 5.254228 6.212551 3.986114 5.364028 6.390349 7.489811 7.434481 7.063413 6.057231 7.845454 9.154932 6.028547 7.657637 5.443502 3.858309 6.425670 5.835660 4.475865 4.407547 5.387122 3.869339 3.401210 3.405147 2.154919 2.153928 1.083952 4.491770 9.143482 9.636926 9.882259 5.354913 5.774475 7.004146 8.679406 7.408448 6.608652 6.755621 4.546050 6.048220 3.415132 4.308143 4.303452 2.485634 2.485147 0.000000 7.551166 7.890589 0.971494 2.304432 9.497027 10.762946 9.283037 9.752858 8.789121 10.903756 12.270232 9.223963 9.953254 5.913597 6.497452 7.395946 5.592716 5.113100 3.202384 4.363115 3.725101 5.392979 6.790853 4.423019 6.039372 4.822737 1.896053 12.330611 12.959941 12.716629 8.927057 8.547348 10.203047 11.013304 7.988335 7.749788 6.501543 5.755121 4.515019 3.366296 5.532976 7.782615 3.659897 6.601456 4.473528 0.000000 C20H19N3O4 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 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2242,-.4758,-.9377;.9443,2.0342,.1844;-5.4131,-.832,.5815;-5.3543,-.4411,-1.6283;3.2776,-1.5591,-.663;4.576,-1.3216,-.3317;2.1435,2.7534,.2492;3.3679,.6062,-.1804;2.5263,-.441,-.5725;4.6453,-.0256,-.0564;5.9408,.6052,.3388;2.8333,-2.8975,-1.0178;3.1829,2.0211,.0691;-1.4197,2.1424,.2092;.3118,-1.1099,-.0899;-.1593,2.9295,.4358;-1.9398,2.0038,-1.0824;-2.0603,1.5073,1.2758;-3.7171,.6071,-.2321;-3.0792,1.2426,-1.3044;-3.2034,.7461,1.0624;-.8693,-1.5443,-.6814;.5551,-1.2899,1.2679;-1.8229,-2.1844,.1048;-.4079,-1.9396,2.041;-1.595,-2.3906,1.4662;-4.8917,-.2506,-.5176;5.8776,1.0496,1.3364;6.7333,-.1452,.3442;6.223,1.3999,-.3586;2.507,-3.4431,-.1292;2.007,-2.8269,-1.7241;3.6672,-3.4191,-1.4847;4.0992,2.6008,.1451;-.0942,3.7768,-.253;-.099,3.2987,1.4641;-1.4424,2.4894,-1.915;-1.6554,1.6016,2.2772;-3.4756,1.126,-2.3056;-3.6829,.2478,1.8941;-1.0287,-1.3736,-1.739;1.4744,-.9314,1.7144;-2.7508,-2.5147,-.3487;-.2252,-2.0847,3.1001;-2.3417,-2.8877,2.0746;-6.1675,-1.3816,.3119; 0.3826411 0.1250648 0.1066688 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= 1224 RedAO= T EigKep= 1.05D-06 NBF= 1224 NBsUse= 1219 1.00D-06 EigRej= 7.60D-07 NBFU= 1219 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= 1352 1352 1352 1352 1352 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.07359470802 -1239.15345348435 -0.079858776325 -1239.15353006684 -0.000076582495 -1239.15381231319 -0.000282246352 -1239.15384509460 -0.000032781402 -1239.15384975435 -0.000004659752 -1239.15385006162 -0.000000307271 -1239.15385010328 -0.000000041660 -1239.15385010653 -0.000000003249 -1239.15385010692 -0.000000000390 -1239.15385010691 0.000000000005 -1239.15385011 11 1.233603345592e+03 -7.856623703128e+03 2.900845752614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320755192 LenY= 11318832810 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. PT23868.200S 2025-01-27T20:24:13.000 -19.18145 -19.17624 -19.16559 -19.12247 -14.39743 -14.36154 -14.33485 -10.31620 -10.27721 -10.24346 -10.22040 -10.21418 -10.20897 -10.20466 -10.19569 -10.19356 -10.18625 -10.18542 -10.18521 -10.18079 -10.18076 -10.17884 -10.17797 -10.17747 -10.17511 -10.17134 -10.16542 -1.11567 -1.10936 -1.08569 -1.04958 -1.02581 -0.88693 -0.86900 -0.86407 -0.85422 -0.80046 -0.78623 -0.75872 -0.75509 -0.74946 -0.74403 -0.70764 -0.68897 -0.64904 -0.64315 -0.62393 -0.61898 -0.61681 -0.58824 -0.57888 -0.56765 -0.54454 -0.53747 -0.51808 -0.50711 -0.49820 -0.49432 -0.49291 -0.48263 -0.47357 -0.47149 -0.46409 -0.45318 -0.44607 -0.44350 -0.43510 -0.43228 -0.43018 -0.42953 -0.42554 -0.42149 -0.41312 -0.40459 -0.40237 -0.39372 -0.38617 -0.38156 -0.37393 -0.37261 -0.36644 -0.35942 -0.35377 -0.34943 -0.34448 -0.33782 -0.30918 -0.29775 -0.29061 -0.28322 -0.27378 -0.26795 -0.25881 -0.25640 -0.23904 -0.23029 -0.06704 -0.03766 -0.02502 -0.01845 -0.00978 -0.00103 0.00558 0.00670 0.01564 0.01909 0.02071 0.02905 0.03088 0.03517 0.03643 0.03746 0.04090 0.04683 0.05025 0.05354 0.05729 0.06096 0.06307 0.06769 0.07212 0.07473 0.07506 0.08152 0.08192 0.08630 0.09185 0.09318 0.09531 0.10025 0.10456 0.10642 0.10951 0.11370 0.11615 0.11869 0.11953 0.12243 0.12626 0.12965 0.13288 0.13714 0.13807 0.14035 0.14362 0.14535 0.15012 0.15335 0.15427 0.15798 0.16189 0.16430 0.16601 0.16841 0.16985 0.17505 0.17622 0.17890 0.18060 0.18254 0.18503 0.18727 0.18857 0.19155 0.19254 0.19463 0.19774 0.19877 0.20016 0.20517 0.20619 0.20812 0.21103 0.21285 0.21482 0.21515 0.21793 0.22057 0.22381 0.22408 0.22885 0.23009 0.23198 0.23534 0.23704 0.23883 0.24062 0.24444 0.24608 0.24874 0.25137 0.25291 0.25655 0.25916 0.26090 0.26441 0.26606 0.26853 0.26949 0.27007 0.27192 0.27557 0.27779 0.28071 0.28269 0.28437 0.28878 0.29041 0.29447 0.29767 0.29901 0.30144 0.30453 0.30518 0.30594 0.31283 0.31384 0.31462 0.31932 0.32136 0.32487 0.32718 0.32968 0.33129 0.33341 0.33465 0.33898 0.34440 0.34656 0.35151 0.35251 0.35510 0.35581 0.36217 0.36543 0.36717 0.36977 0.37208 0.37642 0.38593 0.38835 0.39411 0.39994 0.40340 0.40617 0.40680 0.40979 0.41405 0.42000 0.42221 0.42608 0.43025 0.43332 0.43900 0.43959 0.44287 0.44730 0.44958 0.45313 0.45909 0.46072 0.46462 0.46849 0.47277 0.47805 0.47991 0.48334 0.48725 0.48995 0.49516 0.49682 0.50512 0.50847 0.51257 0.51506 0.51680 0.52202 0.52274 0.52664 0.52936 0.53016 0.53686 0.54405 0.54643 0.54867 0.55164 0.55530 0.55735 0.55875 0.56381 0.56462 0.56717 0.57216 0.57309 0.57497 0.57751 0.58335 0.58479 0.58575 0.58905 0.59228 0.59766 0.59887 0.59969 0.60353 0.60580 0.60924 0.61297 0.61545 0.61964 0.62004 0.62123 0.62605 0.62979 0.63123 0.63307 0.63840 0.64176 0.64334 0.64567 0.65013 0.65488 0.65837 0.66232 0.66572 0.66793 0.67415 0.67639 0.68097 0.68362 0.69159 0.69238 0.69393 0.70062 0.70306 0.70594 0.70960 0.71079 0.71347 0.71649 0.72531 0.72891 0.72976 0.73380 0.73512 0.73913 0.74079 0.74999 0.75485 0.75859 0.76064 0.76402 0.76785 0.76936 0.77540 0.77772 0.78222 0.78857 0.79279 0.79640 0.79697 0.80935 0.81455 0.81536 0.81951 0.82749 0.83023 0.83528 0.83706 0.84755 0.84960 0.85440 0.85767 0.85770 0.86595 0.86679 0.87475 0.87579 0.87983 0.88460 0.88665 0.89076 0.89379 0.89845 0.90303 0.91138 0.91277 0.92048 0.92251 0.92974 0.93396 0.93602 0.93751 0.94478 0.94974 0.95415 0.95610 0.96082 0.96576 0.97583 0.98134 0.99001 0.99182 0.99439 0.99829 0.99955 1.01531 1.01842 1.02176 1.02828 1.03282 1.03986 1.04352 1.05325 1.05534 1.05641 1.06438 1.07053 1.07611 1.07895 1.08117 1.08340 1.08951 1.09761 1.10276 1.10577 1.10999 1.11270 1.11482 1.12034 1.12384 1.12621 1.13493 1.13641 1.14017 1.14432 1.15285 1.15530 1.15699 1.16344 1.16422 1.17001 1.17521 1.17753 1.18262 1.18642 1.19296 1.19746 1.20284 1.20799 1.20863 1.21567 1.21726 1.22047 1.22265 1.22600 1.22869 1.23332 1.23500 1.23996 1.24603 1.25136 1.25354 1.25548 1.25803 1.26582 1.26705 1.27369 1.27638 1.27673 1.28293 1.28808 1.29233 1.29577 1.29834 1.30237 1.30704 1.31075 1.31721 1.32045 1.32074 1.32784 1.33021 1.33414 1.33854 1.34494 1.34995 1.35186 1.35312 1.35737 1.36020 1.36255 1.37042 1.37473 1.37872 1.38081 1.38442 1.38810 1.39078 1.39716 1.39964 1.40389 1.40541 1.41043 1.41613 1.41947 1.42116 1.42472 1.43165 1.43510 1.44062 1.44304 1.45044 1.45227 1.45611 1.45634 1.46521 1.46948 1.47293 1.48021 1.48556 1.49038 1.49243 1.49511 1.50492 1.50876 1.51100 1.51691 1.52685 1.52989 1.53489 1.53641 1.54064 1.54814 1.55151 1.55310 1.55703 1.56334 1.56670 1.57064 1.57773 1.58082 1.58517 1.58876 1.59520 1.59885 1.60392 1.61064 1.61865 1.62119 1.63185 1.63310 1.64574 1.64864 1.65375 1.65632 1.66377 1.67282 1.67728 1.68508 1.69045 1.69448 1.69684 1.70453 1.71910 1.72056 1.72790 1.73725 1.74065 1.74899 1.75347 1.76096 1.76191 1.77405 1.79320 1.79691 1.80000 1.80944 1.81959 1.82773 1.83685 1.84155 1.85176 1.85561 1.86497 1.87391 1.88293 1.88871 1.90340 1.90840 1.92107 1.92719 1.93647 1.95157 1.95526 1.95935 1.96747 1.97225 1.97904 1.98169 1.99222 1.99769 2.00141 2.00660 2.01438 2.02375 2.02902 2.03282 2.03887 2.03957 2.05076 2.05579 2.06367 2.07533 2.07992 2.08208 2.08768 2.09647 2.09935 2.11035 2.11461 2.12872 2.13077 2.13448 2.14186 2.14673 2.15506 2.16471 2.17712 2.18618 2.19487 2.20119 2.20975 2.21428 2.21819 2.23269 2.23902 2.26346 2.26515 2.27602 2.28767 2.29885 2.31011 2.32565 2.33173 2.33818 2.34302 2.36042 2.37153 2.38418 2.39450 2.39596 2.41289 2.42102 2.42431 2.43004 2.43889 2.44965 2.45638 2.47447 2.47994 2.48869 2.50101 2.52165 2.52472 2.53687 2.54913 2.55445 2.56709 2.56808 2.57141 2.58190 2.59976 2.62395 2.62708 2.63912 2.65353 2.66597 2.67669 2.68393 2.69608 2.71754 2.73032 2.74316 2.75007 2.75908 2.76042 2.77067 2.77475 2.78121 2.78957 2.79074 2.79972 2.81077 2.81346 2.82461 2.82893 2.83670 2.83933 2.84331 2.85235 2.85545 2.85955 2.86552 2.86975 2.87730 2.88300 2.89616 2.89820 2.90088 2.91147 2.92017 2.92968 2.93221 2.93767 2.94101 2.94306 2.95182 2.95515 2.96183 2.96737 2.97617 2.97928 2.98477 2.99079 2.99174 2.99685 3.01161 3.01714 3.02661 3.03553 3.04022 3.04973 3.05633 3.06359 3.07370 3.08287 3.09186 3.10932 3.11008 3.11084 3.11939 3.12466 3.13410 3.14132 3.14819 3.15653 3.16510 3.16963 3.18069 3.18394 3.18925 3.19526 3.20686 3.21304 3.21983 3.22235 3.22725 3.23971 3.24550 3.25289 3.25630 3.26318 3.26993 3.27412 3.28532 3.28939 3.29182 3.29337 3.29668 3.30226 3.30672 3.31409 3.31632 3.31940 3.32665 3.33421 3.34108 3.34499 3.34750 3.35543 3.36221 3.36537 3.37802 3.38236 3.38458 3.39038 3.40073 3.41065 3.41801 3.42151 3.42590 3.43161 3.43983 3.44747 3.45317 3.45648 3.46243 3.46927 3.47271 3.47492 3.48441 3.49800 3.49929 3.51035 3.51971 3.52281 3.52759 3.53747 3.53983 3.54591 3.55073 3.55746 3.56600 3.58045 3.58845 3.58975 3.59259 3.60676 3.61006 3.61349 3.62357 3.62732 3.63890 3.64429 3.65052 3.65555 3.65734 3.66737 3.68006 3.68406 3.68559 3.70017 3.70564 3.71492 3.72336 3.72504 3.73279 3.74373 3.74957 3.75168 3.76465 3.76683 3.77186 3.77962 3.79295 3.80075 3.80881 3.81041 3.82313 3.82903 3.83832 3.85240 3.86057 3.86962 3.87868 3.88703 3.89257 3.90124 3.91586 3.92330 3.93468 3.95542 3.97391 3.97642 3.98371 3.98899 3.98969 4.01918 4.02736 4.04459 4.05135 4.07887 4.08284 4.08563 4.09743 4.10466 4.11114 4.12300 4.13629 4.14444 4.16329 4.16857 4.18123 4.18849 4.19688 4.20014 4.20858 4.21881 4.23282 4.24371 4.24932 4.25533 4.26178 4.27271 4.27381 4.28118 4.29010 4.29611 4.30425 4.30743 4.31365 4.31644 4.33082 4.34119 4.34720 4.35566 4.35848 4.36043 4.36591 4.36854 4.37022 4.37414 4.38645 4.38693 4.39186 4.40907 4.41094 4.41605 4.42359 4.43166 4.43387 4.43933 4.44297 4.45174 4.46907 4.47373 4.48221 4.48800 4.50733 4.50822 4.51680 4.52614 4.52991 4.53341 4.53959 4.55170 4.56663 4.57230 4.58465 4.59004 4.59532 4.60103 4.61427 4.62128 4.63006 4.63282 4.64686 4.65088 4.65714 4.66575 4.67888 4.70475 4.71073 4.73416 4.74699 4.76062 4.77961 4.78457 4.79052 4.81543 4.82663 4.84610 4.85499 4.86019 4.86991 4.87195 4.89222 4.89957 4.91433 4.92309 4.96338 4.97116 4.99990 5.01153 5.03206 5.04029 5.04380 5.08596 5.09803 5.10190 5.11360 5.13241 5.15134 5.16874 5.17478 5.23764 5.25178 5.25848 5.27681 5.29124 5.33755 5.35603 5.38342 5.40017 5.41775 5.42984 5.43310 5.45857 5.46966 5.47964 5.49705 5.51721 5.54466 5.55669 5.56155 5.58530 5.59281 5.63593 5.64733 5.67453 5.68619 5.70018 5.74172 5.75784 5.76596 5.78180 5.79657 5.81225 5.82438 5.83605 5.84574 5.86832 5.87510 5.89325 5.94228 5.94672 5.95766 5.96456 5.96878 5.97430 5.97649 5.98393 5.99580 6.02206 6.03653 6.06554 6.09210 6.11488 6.15831 6.19588 6.22918 6.31286 6.37393 6.42873 6.44654 6.51038 6.55687 6.57768 6.70270 6.78400 6.80960 6.96008 6.97650 6.98255 7.08131 7.10995 7.12497 7.14430 7.15172 7.16165 7.17306 7.18535 7.19059 7.19504 7.20472 7.20737 7.21609 7.21927 7.23024 7.24426 7.29221 7.31373 7.31670 7.31996 7.33519 7.33901 7.34839 7.35687 7.36616 7.37612 7.38619 7.40091 7.40956 7.41457 7.43025 7.43765 7.44610 7.46795 7.47301 7.47853 7.48353 7.49696 7.50535 7.51091 7.52236 7.54190 7.57125 7.58742 7.60035 7.62702 7.63821 7.64729 7.65420 7.66495 7.67131 7.67600 7.67828 7.70173 7.70826 7.73195 7.76628 7.85383 7.86598 7.87353 7.88924 7.90752 7.91792 7.94099 7.95197 7.96472 7.96765 7.97812 7.98209 7.98849 7.99087 7.99662 8.00450 8.02273 8.03637 8.08727 8.10921 8.12328 8.12990 8.16393 8.19887 8.22865 8.26956 8.27573 8.29009 8.31108 8.31514 8.36101 8.38447 8.41448 8.41948 8.44011 8.48615 8.48935 8.50767 8.63601 8.66925 8.71771 8.76683 8.81608 9.39426 9.40139 10.20814 10.29278 10.44513 10.50547 10.50961 10.60351 10.63506 10.78661 10.81033 10.98910 11.07303 11.12928 11.23631 11.46966 12.21414 14.34136 14.38880 14.41980 14.45257 14.47431 14.48109 14.49026 14.51775 14.53470 14.59840 14.67099 14.71453 14.74503 14.87825 14.90701 15.04502 15.04985 15.16940 15.18905 15.24075 24.06508 24.07909 24.40400 24.42670 24.45064 24.73403 24.94091 24.97913 24.99168 25.00422 25.07676 25.10383 25.21057 25.36971 25.40058 25.41627 25.44048 25.46908 25.79645 25.82155 36.16553 36.23830 36.26555 50.18545 50.25404 50.34296 50.46886 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 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.605602 -0.435750 -0.611925 -0.835686 -0.518736 -0.716712 -0.575202 0.513073 0.845351 0.393004 -0.490324 -0.132714 0.013450 0.737017 1.304650 -0.088569 -0.362570 -0.344176 0.496136 -0.468140 -0.324638 -0.232212 -0.536677 -0.069171 -0.367829 -0.564977 0.738507 0.180310 0.158414 0.180656 0.161255 0.181051 0.158721 0.190398 0.166282 0.154829 0.147255 0.146059 0.172763 0.150151 0.149549 0.173899 0.138179 0.155385 0.153468 0.321798 -0.00000 -0.0505 -1.9842 2.7052 3.3552 -160.1954 -152.0718 -152.6899 8.1432 -12.2392 -1.0625 -5.2097 2.9139 2.2959 8.1432 -12.2392 -1.0625 -2.5913 -35.4973 14.0348 -28.1772 -1.2308 84.8898 16.5661 -2.7152 -13.9932 19.4053 -9354.0802 -2916.5687 -960.0626 704.2421 -388.5565 -30.7292 22.3777 -53.2185 -17.7295 -2006.8646 -1947.9655 -605.5655 -52.5590 -48.7529 -26.8005 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA APULGAR 2025-01-27T00:00:00.000 0 Single Point Fenpyroximate_ECONF45 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.1538501 RMSD=6.209e-09 Dipole=0.0597843,-1.0748876,0.763923 Quadrupole=-5.0355725,4.2078507,0.8277218,7.8719144,-6.8386359,-0.8813789 PG=C01[X(C20H19N3O4)] 0 1.282223964 -0.0366844595 -1.002127646 0 0.744504042 1.9505080606 0.8416292345 0 -5.2843477869 -1.4994397051 0.1067832996 0 -5.2643624938 -0.4268148985 -1.8651445289 0 3.4360495339 -0.945784284 -1.0135558618 0 4.7027763027 -0.6997163208 -0.5814227162 0 1.8632219142 2.7257002624 1.1689307497 0 3.3025566093 0.9541385271 0.1275552546 0 2.5734707376 0.0076358887 -0.6014147336 0 4.6381009805 0.4432205038 0.0892178897 0 5.8614231707 1.0399651964 0.7053131909 0 3.1321256584 -2.1401870538 -1.7853527417 0 2.9726484998 2.1926861777 0.8025837827 0 -1.6180672361 1.8144290722 0.8206316959 0 0.4392700023 -0.9918554221 -0.4272699574 0 -0.4455409548 2.6085796124 1.3247208027 0 -2.1201466795 2.0409277942 -0.465697214 0 -2.1906834573 0.8157016991 1.6118066499 0 -3.7448934256 0.2810005595 -0.1567285988 0 -3.1749543793 1.2816688914 -0.9532437871 0 -3.2491687304 0.0533446831 1.132253543 0 -0.690408021 -1.3300239066 -1.1641817086 0 0.6987662398 -1.5669217411 0.8125394638 0 -1.5736313019 -2.2754354082 -0.6509537281 0 -0.1928449509 -2.5181534348 1.3100295015 0 -1.3266868351 -2.8778023814 0.5835129011 0 -4.8246636301 -0.5527788394 -0.7360794438 0 5.7520574374 1.1380320465 1.7893614214 0 6.7269753241 0.4071994367 0.5011060972 0 6.0609330619 2.0377639403 0.3026813886 0 2.8630548626 -2.9675485251 -1.1245057743 0 2.3034535588 -1.9309254655 -2.4607817704 0 4.0156705496 -2.403657121 -2.3644844466 0 3.8243520127 2.8050999611 1.0872642444 0 -0.4674936428 3.6321352436 0.9394971671 0 -0.4243921172 2.6380404658 2.4183874098 0 -1.6747546296 2.8106671263 -1.0865836235 0 -1.7983877962 0.6278784982 2.6050759409 0 -3.5564996359 1.4491679748 -1.9530044581 0 -3.6754349468 -0.7263536471 1.7489573378 0 -0.8657355963 -0.85037692 -2.1193169668 0 1.5759935357 -1.2800346183 1.3793476992 0 -2.4621796477 -2.5343684526 -1.215806301 0 0.0030215213 -2.9718368529 2.2753929916 0 -2.0187366414 -3.6119744549 0.9797573604 0 -5.977965423 -2.0064837174 -0.3466500167