Gaussian 16 GINC-HAMILTON35 APULGAR Optimization Empenthrin_EZ CONF113 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9822,-1.0377,-.3529;-.1838,.1842,1.3448;1.8932,.9702,-.9033;2.5267,.0645,.1114;1.2154,-.338,-.525;1.328,2.2881,-.4354;2.4663,1.0348,-2.2979;3.7415,-.7241,-.1856;-.0236,-.3486,.2737;4.8997,-.677,.4802;5.1721,.2085,1.6577;6.056,-1.5383,.0687;-2.2906,-1.0745,.2484;-3.0762,.1634,-.1208;-2.9218,-2.2928,-.2501;-3.4024,.3228,-1.5746;-3.4139,1.0096,.8535;-4.1959,2.2767,.7395;-3.4723,-3.283,-.6466;-5.4172,2.2647,1.6545;2.4331,.4178,1.1331;1.2637,-1.1079,-1.2878;2.087,3.0667,-.5357;.47,2.5877,-1.0414;1.0151,2.276,.6066;1.7213,1.4136,-3.0005;3.3224,1.7124,-2.3284;2.7997,.0651,-2.6661;3.6758,-1.4012,-1.0326;5.48,-.3827,2.5242;6.0019,.8864,1.4399;4.3223,.8192,1.9572;5.8198,-2.1642,-.7919;6.9284,-.9304,-.1862;6.3674,-2.1945,.8861;-2.1991,-1.1495,1.3356;-3.7418,1.3276,-1.8159;-2.5335,.1163,-2.2022;-4.1868,-.3719,-1.8847;-3.105,.7606,1.8662;-4.5086,2.4665,-.2876;-3.5497,3.1128,1.0261;-3.957,-4.1654,-1.001;-5.1307,2.1236,2.6981;-5.9636,3.2062,1.5871;-6.1049,1.4611,1.3876; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500924/Gau-95798.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500924/" 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 Empenthrin_EZ CONF113 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 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3366 1.4404 1.2069 1.5003 1.5211 1.5085 1.5091 1.5121 1.4785 1.0852 1.4741 1.0849 1.092 1.0923 1.088 1.0919 1.0923 1.0894 1.3367 1.0864 1.4982 1.4994 1.0933 1.0934 1.0885 1.0901 1.0935 1.0935 1.5119 1.4599 1.0936 1.4985 1.3339 1.2004 1.0877 1.0916 1.0927 1.4933 1.0877 1.526 1.0903 1.0949 1.0673 1.0913 1.0906 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.9634 118.4122 119.3711 120.4808 115.8394 113.0525 122.213 113.8214 119.0812 114.0898 115.6944 121.0253 114.5549 120.1824 116.5034 114.4117 109.512 111.2143 113.2749 107.4226 107.2048 107.9708 110.5103 110.4865 112.9805 107.551 107.4638 107.6347 126.3778 116.0605 117.5611 123.2589 110.6378 126.1029 124.7344 120.7448 114.5196 110.7621 110.3604 113.9505 106.2229 107.7638 107.4267 112.2997 111.0922 111.0546 107.9364 107.9018 106.2965 110.4316 105.755 109.923 112.0388 110.023 108.568 115.9215 118.2063 125.8721 112.4222 111.3693 111.3465 107.1942 107.4791 106.7363 127.9613 117.5719 114.4608 111.5076 111.7032 108.5952 109.6777 108.7465 106.4338 111.3664 110.923 111.3224 107.5868 107.7116 107.7538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 39 39 39 39 -1 -1 -2 -2 179.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.13 181.6061 179.6846 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 3.8029 -175.9762 83.1529 -155.4374 -38.4255 -141.5247 5.4405 3.0952 150.0605 1.6298 145.2437 -140.5445 3.0694 92.7764 -148.6493 -26.8297 162.8902 -78.5356 43.284 -53.9688 64.6054 -173.575 158.7731 -82.3148 38.3304 90.1132 -150.9747 -30.3295 -54.831 64.0811 -175.2737 136.8594 -8.6555 -5.5238 -151.0387 122.4207 -57.2849 -165.7801 14.5143 -23.9767 156.3177 125.4116 -54.3597 -164.4406 15.788 -18.2503 161.9783 -0.5013 179.926 179.2003 -0.3723 122.9307 -119.7223 1.2341 -57.473 59.874 -179.1696 -0.178 120.8159 -121.1007 -179.792 -58.7981 59.2853 64.5187 -115.3595 -53.0878 127.034 -173.9621 6.1597 -165.7903 -45.4692 73.5381 14.0773 134.3984 -106.5943 -179.1371 -0.0759 0.998 -179.9408 123.9881 0.8687 -116.2073 -55.0976 -178.2171 64.7069 58.4247 178.2215 -61.7999 -177.3085 -57.5116 62.467 -61.2905 58.5064 178.485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 A 596 A 928 616 1529.6298248828 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= 596 RedAO= T EigKep= 1.51D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 2.99D-07 NBFU= 595 Berny optimization. local minimum Step number 27 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00082 0.00083 0.00178 0.00421 0.00432 0.00659 0.00714 0.00781 0.01023 0.01089 0.01356 0.01407 0.01724 0.01770 0.01874 0.02069 0.02119 0.02399 0.02872 0.02962 0.03111 0.03265 0.03473 0.04251 0.04482 0.04545 0.05516 0.05541 0.05563 0.05579 0.05581 0.05704 0.05870 0.05922 0.06752 0.06913 0.07034 0.07074 0.07291 0.07348 0.07365 0.07449 0.08323 0.08662 0.09383 0.09876 0.10011 0.12109 0.12519 0.12836 0.14736 0.15639 0.15964 0.15982 0.15995 0.15999 0.15999 0.16000 0.16001 0.16002 0.16003 0.16009 0.16019 0.16021 0.16034 0.16059 0.16087 0.16139 0.16185 0.16369 0.16381 0.18020 0.18822 0.19842 0.21832 0.22477 0.23024 0.23550 0.23975 0.24984 0.25010 0.25118 0.25514 0.26919 0.27621 0.29605 0.29854 0.30281 0.31029 0.31130 0.31480 0.31746 0.32460 0.32690 0.33519 0.33872 0.34248 0.34410 0.34419 0.34422 0.34460 0.34474 0.34524 0.34558 0.34570 0.34589 0.34624 0.34651 0.34686 0.34729 0.34765 0.34811 0.34871 0.34968 0.35015 0.35100 0.35211 0.35292 0.35399 0.35477 0.35701 0.36102 0.36560 0.37569 0.38709 0.39434 0.54445 0.59942 0.60285 0.98206 1.04915 -3.47827875e-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 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 A78 A79 A80 A81 A82 A83 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 2.56267 2.77662 2.29793 2.85561 2.90394 2.86561 2.86696 2.89321 2.79635 2.04789 2.78677 2.04682 2.06935 2.07009 2.06001 2.06886 2.06988 2.06195 2.53757 2.05422 2.84684 2.84980 2.07268 2.07269 2.06025 2.06510 2.07313 2.07321 2.87430 2.76171 2.06248 2.84320 2.52925 2.27224 2.05865 2.06956 2.06975 2.83564 2.05873 2.90523 2.06364 2.07410 2.01550 2.06877 2.06771 2.06803 2.04472 2.05910 2.09856 2.08939 2.02108 1.97502 2.15416 1.97417 2.08539 1.96293 2.02451 2.11011 2.00580 2.08882 2.04739 1.99308 1.91029 1.93120 1.96336 1.88169 1.88662 1.88837 1.92018 1.92210 1.97004 1.88199 1.88151 1.88538 2.21442 2.01938 2.04939 2.14732 1.92765 2.20817 2.18302 2.10777 1.99240 1.92346 1.92320 1.98738 1.85716 1.88409 1.88341 1.95845 1.93333 1.93261 1.88898 1.88892 1.85794 1.92228 1.84939 1.88843 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0.00003 -0.00010 -0.00010 -0.00008 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00007 -0.00006 0.00006 -0.00010 0.00002 0.00008 0.00008 0.00006 0.00006 0.00008 0.00008 0.00033 0.00030 0.00038 0.00035 0.00027 0.00024 -0.00003 0.00004 -0.00003 0.00004 0.00053 0.00051 0.00052 0.00046 0.00045 0.00045 0.00013 0.00010 0.00010 0.00019 0.00016 0.00016 -0.00028 -0.00032 -0.00027 -0.00031 -0.00026 -0.00030 -0.00012 -0.00013 -0.00013 -0.00007 -0.00009 -0.00008 0.00007 0.00010 0.00003 0.00006 0.00043 0.00044 0.00043 0.00040 0.00041 0.00040 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00003 0.00001 0.00002 -0.00000 -0.00008 -0.00011 -0.00009 0.00001 0.00002 0.00003 0.00004 0.00001 0.00006 0.00003 0.00008 0.00007 0.00006 0.00006 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 -0.00010 -0.00010 -0.00008 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00007 -0.00006 0.00006 -0.00010 0.00002 0.00008 0.00008 0.00006 0.00006 0.00008 0.00008 0.00033 0.00030 0.00038 0.00035 0.00027 0.00024 -0.00003 0.00004 -0.00003 0.00004 0.00053 0.00051 0.00052 0.00046 0.00045 0.00045 0.00013 0.00010 0.00010 0.00019 0.00016 0.00016 -0.00028 -0.00032 -0.00027 -0.00031 -0.00026 -0.00030 -0.00012 -0.00013 -0.00013 -0.00007 -0.00009 -0.00008 0.00007 0.00010 0.00003 0.00006 0.00043 0.00044 0.00043 0.00040 0.00041 0.00040 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 2.56262 2.77658 2.29796 2.85563 2.90391 2.86563 2.86695 2.89324 2.79634 2.04789 2.78677 2.04683 2.06935 2.07009 2.06000 2.06886 2.06988 2.06195 2.53758 2.05422 2.84684 2.84981 2.07268 2.07270 2.06024 2.06510 2.07313 2.07321 2.87432 2.76171 2.06248 2.84320 2.52924 2.27224 2.05865 2.06955 2.06975 2.83564 2.05873 2.90523 2.06364 2.07410 2.01550 2.06876 2.06771 2.06802 2.04475 2.05907 2.09859 2.08937 2.02108 1.97503 2.15415 1.97415 2.08541 1.96290 2.02454 2.11017 2.00581 2.08883 2.04736 1.99303 1.91028 1.93120 1.96334 1.88169 1.88664 1.88837 1.92016 1.92211 1.97003 1.88200 1.88151 1.88539 2.21444 2.01938 2.04937 2.14732 1.92767 2.20815 2.18305 2.10776 1.99237 1.92344 1.92320 1.98740 1.85716 1.88409 1.88340 1.95845 1.93331 1.93262 1.88897 1.88894 1.85795 1.92229 1.84940 1.88844 1.97362 1.92138 1.90575 2.01377 2.06197 2.20732 1.96146 1.92821 1.93371 1.88597 1.88600 1.86505 2.23715 2.05047 1.99544 1.95167 1.94678 1.88939 1.91432 1.89769 1.86095 1.93987 1.93473 1.93499 1.88304 1.88216 1.88692 3.13429 3.14452 3.17498 3.13849 0.07590 -3.05579 1.44547 -2.69745 -0.65546 -2.48069 0.11117 0.06058 2.65244 0.01833 2.52450 -2.44529 0.06089 1.57430 -2.63767 -0.52328 2.79524 -1.41673 0.69766 -1.00773 1.06349 -3.10531 2.75984 -1.45120 0.65749 1.55210 -2.65893 -0.55024 -0.95532 1.11684 -3.05766 2.36641 -0.17473 -0.09702 -2.63817 2.47190 -0.67094 -2.54617 0.59418 -0.10562 3.03473 2.18360 -0.94766 -2.88562 0.26631 -0.32686 2.82507 0.00068 3.14150 -3.13965 0.00117 2.11768 -2.12117 -0.00228 -1.02318 1.02115 3.14004 0.00131 2.11458 -2.11143 -3.14097 -1.02770 1.02947 0.97609 -2.14946 -1.08930 2.06834 3.05705 -0.06850 3.08555 -1.08972 0.97373 -0.07363 2.03428 -2.18545 -3.12119 0.00187 0.03842 -3.12170 2.04731 -0.10360 -2.14575 -1.07624 3.05603 1.01388 0.99380 3.08796 -1.09941 -3.12021 -1.02605 1.06976 -1.09144 1.00272 3.09853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001506 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.310774e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3561 1.4693 1.216 1.5111 1.5367 1.5164 1.5171 1.531 1.4798 1.0837 1.4747 1.0831 1.0951 1.0954 1.0901 1.0948 1.0953 1.0911 1.3428 1.087 1.5065 1.508 1.0968 1.0968 1.0902 1.0928 1.0971 1.0971 1.521 1.4614 1.0914 1.5046 1.3384 1.2024 1.0894 1.0952 1.0953 1.5006 1.0894 1.5374 1.092 1.0976 1.0666 1.0947 1.0942 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.1537 117.9776 120.2387 119.7132 115.7992 113.1602 123.4241 113.1116 119.4841 112.4676 115.9962 120.9002 114.9238 119.6805 117.3068 114.1948 109.4518 110.6498 112.492 107.8126 108.0955 108.1955 110.0181 110.1284 112.8749 107.8301 107.8028 108.0245 126.8769 115.7019 117.4212 123.0322 110.4462 126.5188 125.0778 120.7663 114.1559 110.2061 110.1911 113.8685 106.4074 107.9503 107.9115 112.2112 110.7714 110.7303 108.2306 108.2273 106.452 110.1386 105.9622 108.1988 113.0817 110.087 109.191 115.3813 118.1418 126.4696 112.3842 110.4788 110.7935 108.0584 108.0588 106.8588 128.1799 117.4822 114.3304 111.8225 111.5424 108.254 109.6828 108.7297 106.6244 111.1464 110.8525 110.867 107.8902 107.8393 108.1124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 13 15 13 15 19 15 19 43 19 39 39 39 -1 -1 -2 179.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1653 181.9116 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 4.3473 -175.0836 82.8238 -154.5464 -37.5497 -142.1335 6.3681 3.4695 151.9712 1.0492 144.64 -140.1066 3.4842 90.1971 -151.1308 -29.9852 160.152 -81.1759 39.9697 -57.7408 60.9312 -177.9232 158.1327 -83.1419 37.676 88.9358 -152.3388 -31.5208 -54.7304 63.995 -175.187 135.5888 -10.0146 -5.5533 -151.1567 141.6248 -38.4464 -145.8881 34.0407 -6.0561 173.8727 125.0922 -54.3142 -165.3552 15.2384 -18.7432 161.8504 0.0406 179.9924 -179.8871 0.0646 121.3041 -121.5634 -0.1605 -58.6504 58.482 179.885 0.068 121.1512 -120.9818 -179.9753 -58.8921 58.9749 55.942 -123.1367 -62.3964 118.525 175.171 -3.9077 176.7956 -62.4291 55.7978 -4.2147 116.5606 -125.2125 -178.8353 0.1013 2.1998 -178.8636 117.2779 -5.9612 -122.9673 -61.6868 175.0742 58.0681 56.9396 176.9262 -62.9925 -178.7749 -58.7883 61.293 -62.5354 57.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0435580325 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9822,-1.0377,-.3529;-.1838,.1842,1.3448;1.8932,.9702,-.9033;2.5267,.0645,.1114;1.2154,-.338,-.525;1.328,2.2881,-.4354;2.4663,1.0347,-2.2979;3.7415,-.7241,-.1856;-.0236,-.3486,.2737;4.8997,-.677,.4802;5.1721,.2085,1.6577;6.056,-1.5383,.0687;-2.2906,-1.0745,.2484;-3.0762,.1634,-.1208;-2.9218,-2.2928,-.2501;-3.4024,.3228,-1.5746;-3.4139,1.0096,.8535;-4.1959,2.2767,.7395;-3.4723,-3.283,-.6466;-5.4172,2.2647,1.6545;2.4331,.4178,1.1331;1.2637,-1.1079,-1.2878;2.087,3.0667,-.5357;.47,2.5877,-1.0414;1.0151,2.276,.6066;1.7213,1.4136,-3.0005;3.3224,1.7124,-2.3284;2.7997,.0651,-2.6661;3.6758,-1.4012,-1.0326;5.48,-.3827,2.5242;6.0019,.8864,1.4399;4.3223,.8192,1.9573;5.8198,-2.1642,-.7919;6.9284,-.9304,-.1862;6.3674,-2.1945,.8861;-2.1991,-1.1495,1.3356;-3.7418,1.3276,-1.8159;-2.5335,.1163,-2.2022;-4.1868,-.3719,-1.8847;-3.1049,.7606,1.8662;-4.5086,2.4665,-.2876;-3.5497,3.1128,1.0261;-3.957,-4.1654,-1.001;-5.1307,2.1236,2.6981;-5.9636,3.2062,1.5871;-6.1049,1.4611,1.3876; 0.000000 2.238904 0.000000 3.549971 3.160018 0.000000 3.707094 2.980335 1.500323 0.000000 2.312708 2.393022 1.521138 1.512061 0.000000 4.050231 3.143376 1.508456 2.584588 2.630046 0.000000 4.468763 4.584285 1.509132 2.597971 2.567569 2.517087 0.000000 4.737064 4.309890 2.608020 1.478479 2.577868 3.867923 3.030102 0.000000 1.336619 1.206936 2.607394 2.588576 1.474149 3.046544 3.837474 3.811538 0.000000 5.951532 5.227914 3.696747 2.513375 3.833938 4.731501 4.070515 1.336721 4.938514 0.000000 6.593223 5.365078 4.229589 3.067561 4.551669 4.845876 4.863137 2.512710 5.405587 1.498232 0.000000 7.068511 6.597733 4.956380 3.876440 5.022347 6.103246 5.010705 2.466634 6.198234 1.499407 2.521408 0.000000 1.440447 2.687924 4.797021 4.951990 3.665058 4.986847 5.793154 6.057842 2.380554 7.204988 7.702184 8.361345 0.000000 2.425122 3.242542 5.094914 5.608526 4.339650 4.899981 6.018155 6.875515 3.120277 8.042496 8.437923 9.291256 1.511897 0.000000 2.312593 4.021942 5.853052 5.947581 4.584048 6.251375 6.655659 6.845807 3.529075 8.019987 8.683748 9.015045 1.459875 2.464444 0.000000 3.033308 4.347607 5.377146 6.169563 4.781527 5.247563 5.955842 7.352648 3.909454 8.610866 9.164217 9.778823 2.551884 1.498507 2.970985 0.000000 3.400011 3.369925 5.590500 6.060916 5.014681 5.077527 6.671497 7.435434 3.698008 8.491181 8.660724 9.838012 2.443660 1.333890 3.516525 2.523359 0.000000 4.744087 4.565296 6.440763 7.105031 6.141503 5.647456 7.426528 8.535994 4.951500 9.566683 9.637418 10.959251 3.886116 2.541622 4.845914 3.130852 1.493318 0.000000 3.365830 5.177058 6.851643 6.911511 5.537437 7.356988 7.525797 7.668164 4.620854 8.840379 9.603484 9.713087 2.659927 3.508752 1.200350 3.724010 4.547559 5.775398 0.000000 5.882539 5.640235 7.852376 8.386086 7.450850 7.061502 8.904109 9.808152 6.150315 10.792109 10.787021 12.190564 4.785675 3.612090 5.533988 4.272838 2.495958 1.526049 6.313042 0.000000 3.998908 2.635861 2.177997 1.085160 2.191659 2.679483 3.486209 2.180528 2.713165 2.776458 2.796559 4.252557 5.032225 5.655925 6.159242 6.433877 5.883594 6.896002 7.192942 8.081456 0.000000 2.433712 3.270409 2.205114 2.219796 1.084918 3.501952 2.656573 2.738974 2.161514 4.065979 5.067986 4.999130 3.872221 4.670402 4.472060 4.888951 5.563194 6.735931 5.250952 8.041480 3.091360 0.000000 5.128291 4.123321 2.137346 3.102455 3.514537 1.091993 2.716269 4.150931 4.095586 4.791513 4.743189 6.109390 6.076833 5.937998 7.341276 6.224321 6.035047 6.459515 8.440268 7.858283 3.149871 4.320999 0.000000 3.965607 3.449353 2.158925 3.453255 3.063001 1.092284 2.824112 4.733168 3.254943 5.709217 5.920685 7.032715 4.764048 4.393198 5.995817 4.517725 4.600638 5.003918 7.082619 6.483129 3.645650 3.787873 1.760625 0.000000 3.986297 2.521518 2.180872 2.724122 2.855483 1.088000 3.476047 4.130551 2.842204 4.881200 4.760211 6.344195 4.720389 4.661646 6.091606 5.299765 4.613161 5.212730 7.253351 6.517079 2.396047 3.886095 1.754718 1.763561 0.000000 4.508529 4.901241 2.150430 3.485987 3.074424 2.738495 1.091873 4.071187 4.107318 5.156325 5.920997 6.076432 5.730706 5.733355 6.546764 5.429124 6.433244 7.053065 7.387337 8.564506 4.311040 3.082253 2.990285 2.604290 3.775406 0.000000 5.476737 5.302929 2.150420 3.049766 3.449033 2.809385 1.092254 3.271677 4.713169 4.010645 4.644521 4.877092 6.775855 6.943666 7.703954 6.908125 7.483049 8.139721 8.599491 9.620182 3.801179 3.643497 2.563993 3.249376 3.775633 1.761953 0.000000 4.568264 5.000223 2.179005 2.790813 2.693811 3.476135 1.089418 2.768187 4.096840 3.854853 4.933916 4.544633 5.975239 6.404179 6.643177 6.302657 7.203314 8.088681 7.390970 9.540508 3.833102 2.373743 3.749123 3.798696 4.333951 1.758683 1.760914 0.000000 4.721329 4.802312 2.969472 2.185771 2.727925 4.413632 2.999620 1.086440 4.062008 2.076315 3.473865 2.626191 6.111096 6.990605 6.703404 7.305295 7.722279 8.867426 7.401768 10.165690 3.089260 2.443242 4.767999 5.117468 4.825818 3.951659 3.390972 2.363469 0.000000 7.103972 5.812980 5.142237 3.839752 5.242683 5.755970 5.860350 3.237518 5.945979 2.145044 1.093267 2.774277 8.126463 8.972269 9.051815 9.807904 9.155946 10.192172 9.930258 11.247771 3.443691 5.730147 5.724832 6.829056 5.539026 6.919259 5.708959 5.858620 4.116229 0.000000 7.462812 6.226136 4.730614 3.810194 5.316964 5.227511 5.147186 3.216376 6.260276 2.140100 1.093366 2.786137 8.604057 9.239558 9.622672 9.891715 9.434857 10.315936 10.559296 11.503910 3.612421 5.819655 4.897267 6.297037 5.243400 6.190195 4.697048 5.271428 4.093578 1.748879 0.000000 6.076373 4.591632 3.755765 2.683473 4.141626 4.104639 4.647284 2.703826 4.804605 2.180290 1.088521 3.482857 7.087752 7.712666 8.187425 8.508318 7.816870 8.727358 9.185023 9.850761 2.099792 4.857915 4.032691 5.192215 3.857953 5.630047 4.490471 4.925657 3.779895 1.762460 1.758748 0.000000 6.908599 6.791455 5.025393 4.077721 4.960492 6.334560 4.873088 2.600170 6.211042 2.162592 3.471299 1.090051 8.249122 9.219888 8.759322 9.583693 9.901617 11.062604 9.360383 12.323519 4.673552 4.703165 6.431335 7.159799 6.690035 5.871604 4.860650 4.195653 2.288401 3.779685 3.784260 4.324516 0.000000 7.913065 7.360015 5.429493 4.522569 5.753586 6.464196 5.313313 3.193548 6.991413 2.150349 2.789574 1.093485 9.230344 10.064396 9.944177 10.498770 10.573948 11.614341 10.673429 12.884473 4.875014 5.773554 6.287974 7.403991 6.773249 6.366184 4.957513 4.918060 3.393733 3.121580 2.608395 3.801004 1.765807 0.000000 7.542587 6.984809 5.765057 4.522725 5.655184 6.872886 5.982053 3.194715 6.680386 2.149894 2.792640 1.093501 8.753430 9.785468 9.358999 10.384727 10.292847 11.471608 10.017759 12.623456 4.729058 5.652889 6.929980 7.833542 6.979355 7.050581 5.905059 5.518444 3.399388 2.598774 3.151585 3.796405 1.765432 1.750003 0.000000 2.084338 2.416639 5.123723 5.030432 3.972274 5.233880 6.303882 6.146984 2.549881 7.165699 7.502120 8.360700 1.093616 2.148044 2.084227 3.476383 2.523919 4.010197 3.178412 4.702618 4.894356 4.344520 6.296731 5.171145 4.753602 6.382806 7.218157 6.517350 6.339221 7.808220 8.450512 6.840330 8.358109 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5.640795 2.148002 1.096815 2.782330 7.699388 8.664935 8.531166 9.441364 8.977023 10.117524 9.355345 11.262671 3.474865 5.520271 6.156090 7.069971 5.756408 7.194044 6.212273 6.064531 4.114921 0.000000 7.335872 5.996703 5.046457 3.856325 5.343803 5.601181 5.700683 3.241917 6.119419 2.147819 1.096823 2.780825 8.407886 9.146825 9.394268 9.774431 9.423133 10.395772 10.313478 11.660149 3.528655 5.865811 5.415185 6.686532 5.482845 6.759393 5.448401 5.754043 4.116451 1.756600 0.000000 5.833120 4.300463 4.008506 2.718227 4.076408 4.445552 5.052029 2.721251 4.571479 2.187984 1.090235 3.494148 6.783360 7.512498 7.836580 8.262623 7.724422 8.729739 8.810359 9.949545 2.047188 4.779913 4.520600 5.511975 4.102728 6.019791 5.069508 5.240357 3.796939 1.768807 1.768377 0.000000 6.962811 6.810312 5.054668 4.090407 4.993714 6.368131 4.936437 2.611930 6.236759 2.171266 3.483379 1.092804 8.328044 9.282216 8.866445 9.509427 10.046649 11.210208 9.489899 12.534977 4.696143 4.760045 6.454742 7.188698 6.723342 5.944415 4.937602 4.265708 2.297270 3.786849 3.785489 4.339310 0.000000 7.918697 7.268650 5.596990 4.539802 5.807544 6.633602 5.657715 3.207045 6.958607 2.156661 2.793354 1.097054 9.215165 10.086411 9.941271 10.446052 10.666130 11.745939 10.682365 13.079072 4.823896 5.873804 6.496246 7.594553 6.871389 6.736897 5.392541 5.269398 3.408712 3.134793 2.594277 3.802555 1.774220 0.000000 7.363594 6.873301 5.836098 4.538466 5.575090 7.001982 6.122552 3.205690 6.542225 2.156178 2.793366 1.097097 8.574148 9.652286 9.130306 10.135778 10.275043 11.501470 9.760625 12.727050 4.785372 5.528848 7.126682 7.935223 7.092653 7.173450 6.163882 5.606905 3.406338 2.595929 3.133165 3.803280 1.774218 1.757522 0.000000 2.086094 2.390562 5.119125 5.033216 3.966696 5.198614 6.303592 6.152524 2.539230 6.997825 7.117268 8.247768 1.091420 2.155217 2.091799 3.482927 2.532999 4.027479 3.189927 4.782029 4.861185 4.341811 6.251300 5.173996 4.651476 6.357870 7.215287 6.532501 6.521158 7.280254 8.099439 6.405501 8.393224 9.134313 8.417013 0.000000 3.980463 4.967649 5.813750 6.776509 5.475574 5.407397 6.320822 8.043418 4.665074 9.253107 9.688810 10.490894 3.504171 2.167672 4.047748 1.089390 2.716919 2.771464 4.780452 3.806283 6.960848 5.677185 6.298890 4.550513 5.418944 5.656281 7.169083 6.815200 8.095060 10.248476 10.469689 8.961729 10.368163 11.234904 11.029872 4.310482 0.000000 2.672041 4.013357 4.324009 5.287681 3.905030 4.267091 4.740836 6.446009 3.365984 7.705260 8.299720 8.865594 2.843563 2.148491 3.491232 1.095161 3.224661 3.878940 4.335069 5.135415 5.651945 3.978727 5.231370 3.526723 4.464159 4.140319 5.681410 5.122500 6.402269 8.881918 9.096902 7.687318 8.674711 9.629598 9.427433 3.800673 1.767996 0.000000 3.276872 4.959516 5.889469 6.639220 5.162796 5.926299 6.336301 7.722112 4.378794 8.943244 9.530276 10.048712 2.798880 2.152508 2.754999 1.095266 3.272330 3.946319 3.247369 4.757671 6.960598 5.077412 6.931975 5.244549 5.977668 5.768131 7.333780 6.555877 7.639098 9.972943 10.417899 8.930611 9.828686 10.906695 10.483054 3.811607 1.768085 1.759183 0.000000 3.678700 3.235973 5.947019 6.166737 5.256722 5.443986 7.174865 7.512988 3.830975 8.350053 8.255501 9.742230 2.585851 2.079422 3.641139 3.495582 1.089433 2.187595 4.658386 2.834316 5.800322 5.867938 6.379847 5.207060 4.739998 7.062731 7.954565 7.685014 7.997073 8.536713 9.101200 7.354964 9.978086 10.501806 10.017467 2.185653 3.793287 4.099004 4.140797 0.000000 4.997437 5.148318 6.564669 7.421013 6.368085 5.755767 7.351993 8.835798 5.329936 9.907505 10.044768 11.284814 4.234340 2.731222 5.068614 2.768553 2.155831 1.092032 5.920076 2.164949 7.312145 6.861235 6.534795 4.980906 5.459842 6.809971 8.055773 8.029720 9.116540 10.585385 10.761763 9.160601 11.345370 11.956055 11.798603 4.605115 2.055152 3.445978 3.558786 3.090409 0.000000 5.219711 4.603082 6.429111 7.079866 6.305581 5.423324 7.474527 8.548641 5.171731 9.454703 9.335056 10.913049 4.475433 3.244177 5.591479 3.908924 2.118511 1.097567 6.592912 2.156814 6.722446 7.023520 6.114008 4.888985 4.840976 7.141618 8.065149 8.240416 9.029142 9.837566 9.994053 8.355152 11.140980 11.517654 11.383312 4.451681 3.528200 4.417582 4.822445 2.497213 1.755848 0.000000 4.391589 6.231628 7.857532 7.897348 6.511698 8.396642 8.453650 8.569172 5.664010 9.525941 10.109727 10.357458 3.729952 4.532322 2.268967 4.731221 5.460698 6.627996 1.066554 6.891613 8.179090 6.129473 9.483771 8.132309 8.248038 8.272396 9.539869 8.255397 8.441401 10.147158 11.171606 9.714991 10.127763 11.402968 10.401316 4.211603 5.570902 5.204024 3.950106 5.623276 6.767432 7.532348 0.000000 6.148239 5.807484 8.302609 8.687618 7.789255 7.544624 9.436471 10.082134 6.413516 10.915556 10.729749 12.336904 4.912765 3.971029 5.571342 4.905942 2.762591 2.185482 6.288793 1.094744 8.278476 8.384113 8.352981 7.112105 6.858041 9.156649 10.156971 10.043400 10.565592 11.016393 11.507051 9.766478 12.587426 13.055227 12.625940 4.661167 4.655389 5.778633 5.418148 2.639445 3.080507 2.522710 7.039044 0.000000 6.907129 6.733163 8.728142 9.381566 8.438504 7.822745 9.681805 10.822062 7.205428 11.760347 11.668530 13.191307 5.811286 4.527007 6.472949 4.976308 3.464736 2.181371 7.167241 1.094187 9.068948 9.008096 8.540723 7.187111 7.295451 9.228459 10.348004 10.373001 11.230563 12.087857 12.382421 10.699329 13.371809 13.861831 13.600500 5.832351 4.353525 5.826888 5.524940 3.822220 2.505734 2.485469 7.888774 1.769649 0.000000 5.978995 6.268185 8.422176 8.985779 7.857262 7.798467 9.351561 10.345718 6.560504 11.330381 11.373705 12.687738 4.713741 3.577982 5.065531 4.061928 2.804935 2.181678 5.597294 1.094352 8.782895 8.265803 8.675916 7.183889 7.321188 8.909453 10.160669 9.884515 10.658541 11.711771 12.200033 10.484447 12.788700 13.463754 13.023915 4.830549 3.665025 5.081203 4.337405 3.225346 2.521875 3.073537 6.230240 1.769210 1.771826 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8369,1.1873,.3222;-.1857,-.2634,-1.2862;1.7869,-1.1265,1.0545;2.5313,-.3954,-.0386;1.2718,.2349,.5618;1.0396,-2.3924,.6824;2.3369,-1.152,2.4682;3.8421,.2603,.1658;.0451,.3314,-.251;4.87,.2929,-.6975;4.8754,-.3457,-2.062;6.1513,1.0059,-.3449;-2.1585,1.3101,-.3081;-3.0688,.1853,.1607;-2.6543,2.6366,.0529;-3.2421,.0747,1.6511;-3.6162,-.6112,-.7652;-4.5569,-1.7621,-.5598;-3.0983,3.7175,.3363;-5.9208,-1.5109,-1.2233;2.3569,-.8116,-1.0238;1.409,1.0538,1.2573;1.7037,-3.2553,.7983;.1785,-2.5411,1.343;.6805,-2.3774,-.3468;1.5321,-1.3637,3.1797;3.0879,-1.9432,2.5663;2.8005,-.2083,2.7601;3.9727,.766,1.1191;5.0591,.4115,-2.8339;5.6951,-1.0704,-2.1376;3.9477,-.8614,-2.3113;6.113,1.4564,.65;7.0025,.3146,-.3761;6.3676,1.7983,-1.0722;-2.0261,1.2588,-1.3903;-3.9454,-.7092,1.9299;-2.2831,-.1424,2.1333;-3.6025,1.0195,2.0718;-3.376,-.4085,-1.8083;-4.6985,-1.9798,.5009;-4.1071,-2.6578,-1.0069;-3.4885,4.678,.5866;-5.8084,-1.3111,-2.2938;-6.5749,-2.3808,-1.1106;-6.4209,-.6484,-.7721; 0.5682530 0.1426797 0.1336555 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= 603 600 600 602 603 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= 596 RedAO= T EigKep= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-07 NBFU= 595 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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 1.28461201e-01 -1.44801242e-01 8.35572512e-01 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 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 1 1 1 1 1 1 1 0.002211612 -0.006423409 -0.011451124 -0.001730900 0.007203192 0.014189365 0.000414555 0.005979286 -0.003458634 0.006420389 -0.000735376 0.006187829 -0.005160430 -0.006845184 -0.002165165 -0.001402827 0.003722543 0.002063115 0.001231643 -0.000371505 -0.004371941 -0.001820991 -0.001582368 -0.001593358 0.011237354 0.000227414 -0.004865447 0.001275121 -0.000565069 0.000627328 -0.000534291 0.002483799 0.002871619 0.002410499 -0.002245399 -0.001278677 -0.011563050 -0.004128039 0.004512400 -0.000939242 0.001346124 -0.000327308 0.000051897 -0.000908598 0.001905139 -0.000637599 0.002002037 -0.004181212 0.000408846 0.000547078 0.002351896 0.000791892 0.001588027 -0.001928093 -0.002048154 -0.003744749 -0.001732644 -0.003380073 0.001153464 0.002161710 -0.001229876 -0.000179141 -0.000570630 -0.001383188 0.000257510 0.000967710 0.001881517 0.001253587 -0.000667556 -0.001726137 0.000083174 -0.001533117 -0.001059676 -0.001726580 0.001540118 -0.001865103 0.000923916 -0.000960249 0.001612911 0.001433762 0.000519514 0.000470904 -0.001333179 0.000052197 -0.000267584 -0.000125666 -0.000809480 0.000773219 -0.001711138 0.001566114 0.002003328 0.001242338 -0.000844062 -0.001331247 0.000607508 -0.000086351 -0.000674625 -0.001003641 -0.001580673 0.001787607 0.001728573 -0.000292793 0.000535332 -0.001222407 0.002115495 0.002281728 0.000766257 -0.001048943 -0.000464587 0.001440063 0.000217553 0.002259367 -0.001078358 -0.000122263 -0.001116312 -0.001895336 0.000043592 0.000501980 0.000097319 0.000917106 -0.000306358 -0.000045344 -0.001153784 0.001410620 0.001557147 0.000829860 0.000245856 0.000516738 0.000261738 0.000834660 -0.000518893 0.002143561 -0.001207084 0.002236654 -0.000150125 -0.001203505 -0.002008133 -0.000871331 0.014189365 0.002988816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.212506843920 -852.212510239380 -0.000003395459 -852.212510248594 -0.000000009215 -852.212510279848 -0.000000031254 -852.212510281335 -0.000000001486 -852.212510281865 -0.000000000531 -852.212510281933 -0.000000000068 -852.212510281921 0.000000000012 -852.212510282 8 8.482645456787e+02 -5.024940769694e+03 1.802831083492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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) PT173445.500S 2024-10-10T01:42:43.000 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 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 H H H H H H H 0.126602 -0.324989 0.326793 0.503073 0.024540 -0.617993 -0.597832 0.000067 -0.624831 0.018906 -0.782048 -0.635731 -0.393468 0.903202 0.354479 -0.748305 -0.329281 -0.308843 -0.477435 -0.579847 0.170264 0.183893 0.157964 0.155879 0.161265 0.158852 0.155906 0.146589 0.133221 0.158369 0.160949 0.146145 0.146468 0.155338 0.155315 0.213917 0.153682 0.170325 0.177338 0.147705 0.143545 0.164959 0.201006 0.148012 0.149060 0.146975 -0.00000 -19.17365 -19.11763 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15574 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78989 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46651 -0.45265 -0.44545 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38350 -0.37927 -0.37877 -0.37751 -0.37152 -0.36865 -0.36541 -0.36231 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 0.02713 0.03088 0.03713 0.03946 0.04026 0.04322 0.04694 0.05046 0.05186 0.05609 0.05654 0.06279 0.06598 0.06636 0.07225 0.07480 0.07677 0.08048 0.08464 0.08579 0.09000 0.09178 0.09480 0.10008 0.10431 0.10611 0.11203 0.11555 0.11696 0.12082 0.12344 0.12597 0.12934 0.13344 0.13420 0.13751 0.14032 0.14144 0.14475 0.15201 0.15258 0.15866 0.16058 0.16479 0.16588 0.16934 0.17405 0.17609 0.18102 0.18328 0.18504 0.18738 0.19011 0.19398 0.19505 0.19780 0.20162 0.20278 0.20441 0.20821 0.21132 0.21636 0.21905 0.22387 0.22501 0.22769 0.22932 0.23329 0.23507 0.23905 0.24084 0.24388 0.24578 0.24796 0.24838 0.24959 0.25513 0.25675 0.26150 0.26340 0.26673 0.27036 0.27231 0.27423 0.27778 0.28032 0.28386 0.28686 0.29001 0.29309 0.29556 0.29946 0.30305 0.30764 0.31162 0.31340 0.31541 0.32176 0.32533 0.32937 0.33490 0.34494 0.34859 0.35252 0.35692 0.36190 0.36879 0.37371 0.37691 0.38223 0.38840 0.39313 0.40605 0.41266 0.42055 0.42513 0.42819 0.42933 0.43653 0.44502 0.45248 0.45741 0.46233 0.46603 0.47238 0.48318 0.48523 0.49475 0.50760 0.51647 0.51809 0.52651 0.53444 0.53540 0.54398 0.54858 0.56384 0.56870 0.57367 0.57886 0.58741 0.59279 0.59747 0.60162 0.61077 0.61594 0.61877 0.62445 0.62871 0.62926 0.63421 0.64017 0.64271 0.65465 0.65983 0.66336 0.66620 0.66874 0.67336 0.67702 0.67991 0.68418 0.68612 0.69326 0.69584 0.69742 0.69950 0.70626 0.70877 0.71232 0.71592 0.71737 0.72424 0.72634 0.73021 0.73383 0.73913 0.74150 0.74501 0.74985 0.75420 0.75669 0.76512 0.76752 0.77140 0.77938 0.78739 0.79635 0.79897 0.79981 0.80816 0.81728 0.82152 0.82514 0.84270 0.84649 0.85914 0.88011 0.88790 0.90034 0.91027 0.91420 0.92204 0.93361 0.94351 0.95608 0.96841 0.98327 0.99208 1.00070 1.00509 1.01014 1.02505 1.03458 1.03755 1.04486 1.07854 1.08752 1.09645 1.10209 1.10953 1.12808 1.14508 1.14820 1.15501 1.17501 1.18363 1.19183 1.20770 1.22911 1.23557 1.24826 1.25654 1.26777 1.27560 1.28836 1.29976 1.31427 1.32895 1.33578 1.34438 1.35600 1.37279 1.38056 1.39644 1.40194 1.41791 1.42299 1.43545 1.44066 1.45312 1.45850 1.46589 1.47165 1.47314 1.47482 1.48211 1.48644 1.49774 1.50324 1.50798 1.50976 1.51612 1.52524 1.52956 1.54354 1.55135 1.56502 1.56962 1.57796 1.58170 1.58531 1.58872 1.59425 1.59930 1.60503 1.61447 1.61848 1.62573 1.62844 1.63693 1.63860 1.64870 1.65258 1.65979 1.67077 1.68424 1.69237 1.69742 1.70648 1.71066 1.71646 1.72179 1.73075 1.73170 1.73927 1.75065 1.75445 1.76070 1.76820 1.76961 1.78055 1.78667 1.79150 1.80006 1.81472 1.81845 1.82751 1.83398 1.84572 1.85636 1.86447 1.86931 1.88839 1.89525 1.90680 1.90912 1.91702 1.93261 1.95181 1.96270 1.96854 1.98193 1.98666 2.00791 2.01465 2.02484 2.04029 2.05001 2.05341 2.06327 2.07213 2.08005 2.08451 2.10027 2.10957 2.12184 2.13519 2.13774 2.14791 2.14962 2.17024 2.17902 2.18421 2.19031 2.20800 2.21985 2.23766 2.24213 2.27306 2.28842 2.31564 2.32723 2.34766 2.35217 2.35614 2.37307 2.38974 2.42243 2.42621 2.43425 2.44061 2.45075 2.46368 2.46744 2.47143 2.48006 2.48137 2.49651 2.51145 2.51616 2.52124 2.53063 2.53458 2.54133 2.55007 2.55218 2.55525 2.55876 2.56778 2.56920 2.57917 2.58519 2.60044 2.61638 2.61767 2.62021 2.62982 2.63589 2.63821 2.64767 2.65755 2.66469 2.66792 2.67518 2.68664 2.69253 2.69981 2.70752 2.72110 2.73058 2.74443 2.75759 2.76156 2.76567 2.77273 2.77809 2.80041 2.80697 2.82841 2.84065 2.86022 2.86286 2.86601 2.87923 2.88573 2.89733 2.91100 2.91583 2.93429 2.95173 2.96781 2.97677 2.98201 2.98947 3.00683 3.01298 3.03658 3.04840 3.05946 3.06572 3.08026 3.09193 3.10200 3.11178 3.12930 3.13519 3.16214 3.17270 3.18671 3.21628 3.22182 3.24345 3.27815 3.30075 3.31483 3.33460 3.36093 3.37582 3.40854 3.43239 3.46361 3.58435 3.58590 3.63801 3.66090 3.68223 3.70340 3.71003 3.76829 3.80325 3.81119 3.81481 3.81893 3.82328 3.82869 3.83462 3.84049 3.84388 3.85328 3.85625 3.89449 3.92468 4.03682 4.08231 4.10154 4.15241 4.19648 4.22778 4.27765 4.28951 4.31757 4.40711 4.45906 4.56671 4.59872 5.12221 5.13166 5.29766 5.38448 5.65518 5.90433 23.55613 23.69670 23.71651 23.80886 23.84354 23.87709 23.89487 23.90305 23.93990 23.97670 23.97856 23.99195 23.99535 24.00194 24.01577 24.24929 24.26862 25.13285 49.93572 50.02598 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 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 H H H H H H H 0.102374 -0.321166 0.254396 0.583260 -0.017721 -0.598460 -0.573093 -0.173454 -0.638541 0.175049 -0.768453 -0.643863 -0.245217 0.850933 0.191166 -0.749304 -0.367792 -0.294484 -0.356260 -0.584663 0.165848 0.186035 0.160130 0.155672 0.159160 0.161359 0.159753 0.149042 0.129249 0.160418 0.161289 0.149944 0.148085 0.157788 0.156190 0.211179 0.153718 0.170029 0.173338 0.148765 0.143404 0.164894 0.202438 0.148607 0.150521 0.148437 -0.00000 1.05176187e-01 -2.41299811e-01 7.63427067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2673 -0.6133 1.9404 2.0525 -107.3550 -118.2088 -122.6273 0.4025 -1.2829 -0.0894 8.7087 -2.1451 -6.5636 0.4025 -1.2829 -0.0894 19.5110 31.5196 0.4764 -33.0287 0.3846 -8.0944 5.2291 -1.6910 9.1247 -4.4267 -9055.4302 -1492.4095 -1120.1504 67.6652 -127.2826 -179.5284 58.2100 5.1281 -5.1867 -1695.6506 -1691.0006 -478.2336 43.3010 -35.0253 20.0202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.2125103 4.442E-9 4.187E-6 6.3806653,-1.4397876,-4.9408777,-1.1556564,0.4563782,0.0021411 C01 [X(C18H26O2)] 0.0996369 0.2558687 -0.7594157 -0.000003353 0.000000222 0.000011069 0.000000367 0.000005069 0.000007838 0.000001939 -0.000004231 -0.000010842 0.000013192 -0.000012787 -0.000001993 -0.000006116 0.000013167 0.000009899 -0.000002696 0.000003164 0.000003908 -0.000000624 -0.000001394 0.000001479 -0.000000615 0.000007978 -0.000000757 -0.000001210 -0.000007318 -0.000017975 -0.000004780 -0.000001814 0.000000538 0.000002607 0.000002814 0.000001717 0.000001995 -0.000005159 0.000002837 0.000007221 -0.000013284 -0.000001716 -0.000006146 0.000011270 -0.000000721 0.000002509 0.000005335 0.000004908 0.000002759 -0.000001989 -0.000003214 0.000001547 -0.000004131 0.000002063 0.000002617 0.000002283 -0.000002440 -0.000000004 0.000000342 0.000001475 -0.000002760 -0.000000375 0.000000706 -0.000006135 0.000002323 -0.000002947 -0.000000538 -0.000001673 -0.000000180 -0.000000023 -0.000001907 -0.000003838 0.000000419 -0.000000867 -0.000002429 -0.000000330 -0.000001004 -0.000003574 -0.000001032 -0.000003330 -0.000000794 -0.000001877 -0.000002495 -0.000002591 -0.000000798 -0.000002757 0.000000078 -0.000000432 -0.000001592 -0.000000074 0.000002496 0.000003408 -0.000001712 -0.000000912 0.000003818 -0.000002020 0.000002303 0.000001477 -0.000000022 0.000000224 0.000001479 0.000000247 -0.000000863 0.000000700 -0.000000597 -0.000000408 0.000001987 0.000000276 -0.000000867 0.000002444 0.000001430 -0.000001024 -0.000001415 0.000001975 -0.000001226 -0.000001866 0.000001180 -0.000000323 -0.000002039 0.000004020 0.000000758 0.000002563 0.000000654 -0.000000149 -0.000001774 -0.000001964 -0.000000674 -0.000000298 -0.000001569 0.000000087 -0.000001277 0.000007016 0.000000768 0.000002523 -0.000000806 0.000001247 0.000000905 -0.000001206 0.000000862 0.000001507 0.000000670 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9097,-1.0023,-.3062;-.0473,.3158,1.3169;1.9109,1.0524,-1.0786;2.6173,.2103,-.0416;1.276,-.265,-.6065;1.3155,2.3748,-.6357;2.4043,1.0707,-2.5131;3.8431,-.5696,-.3221;.0789,-.2628,.2548;4.8953,-.7387,.4949;5.0213,-.1525,1.8769;6.0799,-1.5673,.0657;-2.2109,-1.0101,.3762;-3.0163,.2185,-.0181;-2.8567,-2.2648,-.0041;-3.2358,.3988,-1.4956;-3.4404,1.0342,.9546;-4.2629,2.2826,.8254;-3.4222,-3.2834,-.3014;-5.6183,2.1504,1.5388;2.5264,.6074,.9627;1.2992,-1.0687,-1.3322;2.0611,3.1681,-.7533;.4493,2.6348,-1.2539;.9976,2.3608,.4069;1.5987,1.3893,-3.1825;3.2296,1.7831,-2.6188;2.7547,.0951,-2.8536;3.8824,-1.0523,-1.2954;5.1551,-.9513,2.6165;5.9147,.4807,1.9396;4.1633,.4473,2.1816;5.9555,-1.9761,-.9401;6.9994,-.9692,.0817;6.2407,-2.4029,.7582;-2.0313,-1.0109,1.4527;-3.8637,1.2605,-1.7196;-2.2791,.5326,-2.0116;-3.7094,-.4883,-1.9295;-3.1818,.7712,1.9797;-4.4227,2.551,-.221;-3.7045,3.1108,1.2803;-3.9204,-4.189,-.5643;-5.4852,1.9025,2.5968;-6.1817,3.0866,1.4812;-6.2234,1.3606,1.0829; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization Empenthrin_EZ CONF113 octanol EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9097,-1.0023,-.3062;-.0473,.3158,1.3169;1.9109,1.0524,-1.0786;2.6173,.2103,-.0416;1.276,-.265,-.6065;1.3155,2.3748,-.6357;2.4043,1.0707,-2.5131;3.8431,-.5696,-.3221;.0789,-.2628,.2548;4.8953,-.7387,.4949;5.0213,-.1525,1.8769;6.0799,-1.5673,.0657;-2.2109,-1.0101,.3762;-3.0163,.2185,-.0181;-2.8567,-2.2648,-.0041;-3.2358,.3988,-1.4956;-3.4404,1.0342,.9546;-4.2629,2.2826,.8254;-3.4222,-3.2834,-.3014;-5.6183,2.1504,1.5388;2.5264,.6074,.9627;1.2992,-1.0687,-1.3322;2.0611,3.1681,-.7533;.4493,2.6348,-1.2539;.9976,2.3608,.4069;1.5987,1.3893,-3.1825;3.2296,1.7831,-2.6188;2.7547,.0951,-2.8536;3.8824,-1.0523,-1.2954;5.1551,-.9513,2.6165;5.9147,.4807,1.9396;4.1633,.4473,2.1816;5.9555,-1.9761,-.9401;6.9994,-.9692,.0817;6.2407,-2.4029,.7582;-2.0313,-1.0109,1.4527;-3.8637,1.2605,-1.7196;-2.2791,.5326,-2.0116;-3.7094,-.4883,-1.9295;-3.1818,.7712,1.9797;-4.4226,2.551,-.221;-3.7045,3.1108,1.2803;-3.9204,-4.189,-.5643;-5.4852,1.9025,2.5968;-6.1817,3.0866,1.4812;-6.2234,1.3606,1.0829; Optimization Empenthrin_EZ CONF113 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 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 20 20 9 13 9 4 5 6 7 5 8 21 9 22 23 24 25 26 27 28 10 29 11 12 30 31 32 33 34 35 14 15 36 16 17 19 37 38 39 18 40 20 41 42 43 44 45 46 1.3561 1.4693 1.216 1.5111 1.5367 1.5164 1.5171 1.531 1.4798 1.0837 1.4747 1.0831 1.0951 1.0954 1.0901 1.0948 1.0953 1.0911 1.3428 1.087 1.5065 1.508 1.0968 1.0968 1.0902 1.0928 1.0971 1.0971 1.521 1.4614 1.0914 1.5046 1.3384 1.2024 1.0894 1.0952 1.0953 1.5006 1.0894 1.5374 1.092 1.0976 1.0666 1.0947 1.0942 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A78 A79 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 1 1 2 8 8 11 10 10 10 30 30 31 10 10 10 33 33 34 1 1 1 14 14 15 13 13 16 14 14 14 37 37 38 14 14 18 17 17 17 20 20 41 18 18 18 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 14 14 14 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 13 6 7 6 7 7 8 21 8 21 21 9 22 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 2 5 5 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 14 15 36 15 36 36 16 17 17 37 38 39 38 39 39 18 40 40 20 41 42 41 42 42 44 45 46 45 46 46 117.1537 117.9776 120.2387 119.7132 115.7992 113.1602 123.4241 113.1116 119.4841 112.4676 115.9962 120.9002 114.9238 119.6805 117.3068 114.1948 109.4518 110.6498 112.492 107.8126 108.0955 108.1955 110.0181 110.1284 112.8749 107.8301 107.8028 108.0245 126.8769 115.7019 117.4212 123.0322 110.4462 126.5188 125.0778 120.7663 114.1559 110.2061 110.1911 113.8685 106.4074 107.9503 107.9115 112.2112 110.7714 110.7303 108.2306 108.2273 106.452 110.1386 105.9622 108.1988 113.0817 110.087 109.191 115.3813 118.1418 126.4696 112.3842 110.4788 110.7935 108.0584 108.0588 106.8588 128.1799 117.4822 114.3304 111.8225 111.5424 108.254 109.6828 108.7297 106.6244 111.1464 110.8525 110.867 107.8902 107.8393 108.1124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 13 15 13 15 15 19 15 19 19 43 19 43 39 39 39 39 -1 -1 -2 -2 179.5808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1653 181.9116 179.8218 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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 21 21 3 3 5 5 21 21 3 3 4 4 22 22 4 4 29 29 8 8 8 12 12 12 8 8 8 11 11 11 1 1 15 15 36 36 13 13 13 17 17 17 13 13 16 16 14 14 14 40 40 40 17 17 17 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 5 14 15 36 8 21 8 21 9 22 9 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 22 9 22 10 29 10 29 10 29 1 2 1 2 1 2 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 16 17 16 17 16 17 37 38 39 37 38 39 18 40 18 40 20 41 42 20 41 42 44 45 46 44 45 46 44 45 46 4.3473 -175.0836 82.8238 -154.5464 -37.5497 -142.1335 6.3681 3.4695 151.9712 1.0492 144.64 -140.1066 3.4842 90.1971 -151.1308 -29.9852 160.152 -81.1759 39.9697 -57.7408 60.9312 -177.9232 158.1327 -83.1419 37.676 88.9358 -152.3388 -31.5208 -54.7304 63.995 -175.187 135.5888 -10.0146 -5.5533 -151.1567 141.6248 -38.4464 -145.8881 34.0407 -6.0561 173.8727 125.0922 -54.3142 -165.3552 15.2384 -18.7432 161.8504 0.0406 179.9924 -179.8871 0.0646 121.3041 -121.5634 -0.1605 -58.6504 58.482 179.885 0.068 121.1512 -120.9818 -179.9753 -58.8921 58.9749 55.942 -123.1367 -62.3964 118.525 175.171 -3.9077 176.7956 -62.4291 55.7978 -4.2147 116.5606 -125.2125 -178.8353 0.1013 2.1998 -178.8636 117.2779 -5.9612 -122.9673 -61.6868 175.0742 58.0681 56.9396 176.9262 -62.9925 -178.7749 -58.7883 61.293 -62.5354 57.4512 177.5325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00067 0.00096 0.00121 0.00162 0.00170 0.00228 0.00239 0.00262 0.00273 0.00614 0.01425 0.01468 0.01720 0.01879 0.01942 0.01949 0.01994 0.02133 0.02485 0.02647 0.02814 0.02973 0.03475 0.03628 0.04085 0.04335 0.04399 0.04405 0.04459 0.04548 0.04561 0.04568 0.04668 0.05210 0.05472 0.05512 0.05574 0.05785 0.05792 0.05924 0.06113 0.06315 0.06385 0.07599 0.07749 0.08577 0.09178 0.09481 0.10741 0.11097 0.11888 0.11927 0.11994 0.12053 0.12070 0.12192 0.12429 0.12913 0.13086 0.13644 0.13797 0.14026 0.14132 0.14209 0.14268 0.14443 0.14533 0.14613 0.14812 0.15514 0.15642 0.16041 0.16335 0.17045 0.17071 0.17975 0.18871 0.19545 0.20533 0.21236 0.21724 0.22283 0.22976 0.23112 0.25346 0.25508 0.26492 0.27362 0.28318 0.29607 0.29924 0.30902 0.31634 0.31813 0.32191 0.32217 0.32225 0.32343 0.32699 0.32712 0.32820 0.32891 0.32921 0.32996 0.33103 0.33172 0.33297 0.33321 0.33483 0.33585 0.33701 0.33975 0.34062 0.34161 0.34293 0.34403 0.34623 0.34736 0.35027 0.35073 0.35556 0.36025 0.37712 0.38054 0.38167 0.40298 0.46491 0.60936 0.62159 0.80349 1.08549 Angle between quadratic step and forces= 76.36 degrees. 1 2 0.00086235 0.00000025 0.00000015 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 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 A78 A79 A80 A81 A82 A83 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 2.56267 2.77662 2.29793 2.85561 2.90394 2.86561 2.86696 2.89321 2.79635 2.04789 2.78677 2.04682 2.06935 2.07009 2.06001 2.06886 2.06988 2.06195 2.53757 2.05422 2.84684 2.84980 2.07268 2.07269 2.06025 2.06510 2.07313 2.07321 2.87430 2.76171 2.06248 2.84320 2.52925 2.27224 2.05865 2.06956 2.06975 2.83564 2.05873 2.90523 2.06364 2.07410 2.01550 2.06877 2.06771 2.06803 2.04472 2.05910 2.09856 2.08939 2.02108 1.97502 2.15416 1.97417 2.08539 1.96293 2.02451 2.11011 2.00580 2.08882 2.04739 1.99308 1.91029 1.93120 1.96336 1.88169 1.88662 1.88837 1.92018 1.92210 1.97004 1.88199 1.88151 1.88538 2.21442 2.01938 2.04939 2.14732 1.92765 2.20817 2.18302 2.10777 1.99240 1.92346 1.92320 1.98738 1.85716 1.88409 1.88341 1.95845 1.93333 1.93261 1.88898 1.88892 1.85794 1.92228 1.84939 1.88843 1.97365 1.92138 1.90574 2.01378 2.06196 2.20731 1.96148 1.92822 1.93371 1.88597 1.88598 1.86504 2.23716 2.05045 1.99544 1.95167 1.94678 1.88939 1.91433 1.89769 1.86095 1.93987 1.93474 1.93499 1.88304 1.88215 1.88692 3.13428 3.14448 3.17496 3.13848 0.07588 -3.05579 1.44555 -2.69734 -0.65537 -2.48070 0.11114 0.06056 2.65240 0.01831 2.52444 -2.44532 0.06081 1.57424 -2.63773 -0.52334 2.79518 -1.41679 0.69760 -1.00777 1.06345 -3.10535 2.75994 -1.45110 0.65757 1.55222 -2.65881 -0.55014 -0.95523 1.11692 -3.05759 2.36647 -0.17479 -0.09692 -2.63818 2.47182 -0.67102 -2.54623 0.59412 -0.10570 3.03465 2.18327 -0.94796 -2.88599 0.26596 -0.32713 2.82482 0.00071 3.14146 -3.13962 0.00113 2.11716 -2.12168 -0.00280 -1.02364 1.02070 3.13959 0.00119 2.11449 -2.11153 -3.14116 -1.02786 1.02931 0.97637 -2.14914 -1.08902 2.06865 3.05731 -0.06820 3.08566 -1.08959 0.97386 -0.07356 2.03437 -2.18537 -3.12127 0.00177 0.03839 -3.12176 2.04688 -0.10404 -2.14618 -1.07664 3.05562 1.01348 0.99378 3.08795 -1.09943 -3.12021 -1.02605 1.06976 -1.09145 1.00271 3.09853 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00034 -0.00040 -0.00034 -0.00041 -0.00031 -0.00037 -0.00045 -0.00044 -0.00043 -0.00039 -0.00037 -0.00036 0.00006 0.00005 -0.00001 -0.00002 -0.00033 -0.00032 -0.00032 -0.00032 -0.00031 -0.00031 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00007 0.00004 -0.00008 0.00005 0.00015 -0.00002 -0.00000 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00006 0.00001 0.00003 0.00007 -0.00002 -0.00018 -0.00020 -0.00018 0.00006 0.00010 0.00005 0.00010 -0.00004 0.00010 -0.00004 0.00009 -0.00016 -0.00017 -0.00017 -0.00013 -0.00015 -0.00014 -0.00015 -0.00016 -0.00016 -0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00012 -0.00014 -0.00013 -0.00012 -0.00021 -0.00003 -0.00023 -0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00004 0.00077 0.00067 0.00082 0.00072 0.00063 0.00054 -0.00016 -0.00001 -0.00012 0.00003 0.00138 0.00137 0.00134 0.00123 0.00123 0.00120 0.00044 0.00042 0.00042 0.00057 0.00055 0.00056 -0.00034 -0.00040 -0.00034 -0.00041 -0.00031 -0.00037 -0.00045 -0.00044 -0.00043 -0.00039 -0.00037 -0.00036 0.00006 0.00005 -0.00001 -0.00002 -0.00033 -0.00032 -0.00032 -0.00032 -0.00031 -0.00031 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 2.56266 2.77656 2.29795 2.85561 2.90392 2.86562 2.86694 2.89327 2.79632 2.04789 2.78674 2.04682 2.06935 2.07009 2.06000 2.06886 2.06988 2.06195 2.53758 2.05422 2.84684 2.84981 2.07267 2.07270 2.06024 2.06510 2.07313 2.07321 2.87434 2.76170 2.06249 2.84320 2.52924 2.27224 2.05865 2.06955 2.06975 2.83565 2.05873 2.90524 2.06364 2.07409 2.01550 2.06876 2.06771 2.06802 2.04474 2.05907 2.09857 2.08940 2.02105 1.97503 2.15420 1.97410 2.08543 1.96285 2.02456 2.11025 2.00578 2.08881 2.04733 1.99304 1.91027 1.93121 1.96334 1.88168 1.88665 1.88837 1.92017 1.92212 1.97003 1.88199 1.88151 1.88539 2.21444 2.01937 2.04938 2.14730 1.92767 2.20817 2.18305 2.10776 1.99237 1.92346 1.92318 1.98740 1.85716 1.88410 1.88339 1.95845 1.93332 1.93261 1.88897 1.88894 1.85795 1.92230 1.84940 1.88845 1.97362 1.92136 1.90574 2.01377 2.06197 2.20732 1.96146 1.92823 1.93368 1.88599 1.88598 1.86505 2.23711 2.05048 1.99546 1.95168 1.94677 1.88939 1.91432 1.89769 1.86095 1.93987 1.93473 1.93499 1.88304 1.88216 1.88692 3.13429 3.14454 3.17497 3.13852 0.07594 -3.05581 1.44537 -2.69754 -0.65554 -2.48064 0.11125 0.06060 2.65249 0.01827 2.52454 -2.44536 0.06090 1.57408 -2.63790 -0.52351 2.79505 -1.41693 0.69746 -1.00791 1.06329 -3.10550 2.75982 -1.45121 0.65747 1.55209 -2.65894 -0.55026 -0.95536 1.11679 -3.05771 2.36626 -0.17481 -0.09715 -2.63823 2.47183 -0.67104 -2.54621 0.59411 -0.10570 3.03461 2.18404 -0.94729 -2.88518 0.26668 -0.32650 2.82536 0.00055 3.14145 -3.13975 0.00116 2.11854 -2.12031 -0.00146 -1.02241 1.02193 3.14078 0.00162 2.11490 -2.11111 -3.14059 -1.02731 1.02987 0.97603 -2.14954 -1.08936 2.06825 3.05700 -0.06857 3.08521 -1.09003 0.97343 -0.07395 2.03400 -2.18573 -3.12120 0.00182 0.03838 -3.12178 2.04656 -0.10436 -2.14650 -1.07696 3.05531 1.01317 0.99376 3.08792 -1.09945 -3.12025 -1.02610 1.06972 -1.09148 1.00268 3.09849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002936 0.000862 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.438031e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1521.6741397583 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 -0.0432533105 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.261755 0.000000 3.574089 3.180477 0.000000 3.738952 2.992731 1.511122 0.000000 2.326146 2.405762 1.536701 1.531023 0.000000 4.057727 3.147954 1.516415 2.594802 2.640267 0.000000 4.488925 4.609690 1.517128 2.625691 2.586975 2.531967 0.000000 4.772475 4.313434 2.633748 1.479765 2.600743 3.893231 3.092140 0.000000 1.356107 1.216012 2.619873 2.598982 1.474696 3.046176 3.853180 3.820474 0.000000 5.865927 5.120250 3.819727 2.525422 3.812730 4.877232 4.304296 1.342827 4.845766 0.000000 6.376843 5.120850 4.456548 3.096978 4.495209 5.141343 5.255173 2.529386 5.202859 1.506481 0.000000 7.022269 6.531051 5.055012 3.893778 5.022547 6.223567 5.207673 2.479753 6.144062 1.508050 2.530429 0.000000 1.469322 2.706321 4.833161 4.997516 3.698545 4.991692 5.829050 6.110076 2.411775 7.112410 7.435874 8.315371 0.000000 2.451790 3.256806 5.108546 5.633621 4.359307 4.878061 6.027776 6.911237 3.144315 7.985798 8.266266 9.270266 1.521012 0.000000 2.340030 4.036923 5.906576 6.007589 4.630415 6.271480 6.715521 6.918216 3.562682 7.916511 8.370285 8.964056 1.461435 2.488410 0.000000 2.964619 4.252510 5.204778 6.033934 4.646236 5.035688 5.770401 7.240599 3.806505 8.448147 8.936279 9.648151 2.557147 1.504554 3.076219 0.000000 3.484481 3.487231 5.724579 6.194095 5.135094 5.190865 6.796106 7.566527 3.815471 8.534575 8.594132 9.909363 2.454627 1.338420 3.484639 2.539478 0.000000 4.828575 4.677736 6.576778 7.237578 6.262528 5.767266 7.554161 8.669444 5.065178 9.649345 9.655604 11.062236 3.905632 2.554590 4.831535 3.160743 1.500559 0.000000 3.393510 5.192569 6.916986 6.981991 5.592551 7.387323 7.602476 7.755615 4.657389 8.734447 9.264965 9.662827 2.663487 3.536673 1.202417 3.875506 4.496554 5.740755 0.000000 5.959423 5.869512 8.046420 8.607322 7.613614 7.270204 9.052368 10.018979 6.319069 10.953194 10.891180 12.362858 4.790665 3.595354 5.431447 4.236938 2.516017 1.537382 6.142886 0.000000 4.000921 2.614228 2.177951 1.083695 2.187821 2.673027 3.508644 2.184001 2.692210 2.764515 2.763640 4.261659 5.040028 5.642182 6.177423 6.268111 5.982044 6.994221 7.219480 8.309531 0.000000 2.436456 3.278345 2.222040 2.244707 1.083130 3.513291 2.681945 2.782203 2.158047 4.047086 4.999124 5.005793 3.904232 4.691201 4.523917 4.769375 5.667070 6.842747 5.315928 8.152119 3.095368 0.000000 5.139874 4.106965 2.145841 3.092674 3.524785 1.095054 2.759290 4.163183 4.088595 4.985316 5.167840 6.264650 6.081409 5.917872 7.366289 6.023090 6.143126 6.577976 8.478964 8.078562 3.117449 4.343514 0.000000 3.996728 3.497653 2.161283 3.471064 3.084055 1.095446 2.802521 4.759707 3.287796 5.848567 6.202724 7.148680 4.797820 4.401824 6.041287 4.317175 4.750722 5.162552 7.135866 6.696949 3.652118 3.800599 1.770044 0.000000 3.931517 2.470209 2.180051 2.729278 2.828246 1.090110 3.488490 4.149167 2.783923 4.980575 4.966563 6.432434 4.653857 4.569649 6.034901 5.038940 4.664359 5.277717 7.203677 6.715343 2.391716 3.857031 1.768907 1.770344 0.000000 4.503866 4.909792 2.153459 3.506129 3.078405 2.745427 1.094794 4.129954 4.105371 5.377634 6.299871 6.274874 5.738811 5.716805 6.580603 5.215244 6.529462 7.156711 7.439326 8.657592 4.319045 3.091120 3.046104 2.567447 3.766795 0.000000 5.499113 5.327353 2.155259 3.080708 3.472835 2.818970 1.095334 3.344596 4.729683 4.339206 5.212258 5.153268 6.809604 6.944248 7.763001 6.706648 7.603887 8.261292 8.676720 9.782909 3.834537 3.676181 2.600682 3.212244 3.803990 1.769940 0.000000 4.595819 5.029237 2.186144 2.817762 2.714035 3.491090 1.091136 2.834579 4.117072 4.060739 5.251303 4.726844 6.025819 6.431168 6.721335 6.150037 7.332404 8.219905 7.488795 9.675986 3.857265 2.405746 3.786253 3.784754 4.341863 1.766241 1.769168 0.000000 4.893360 4.913048 2.891945 2.183259 2.808529 4.332346 2.859136 1.087048 4.182421 2.080705 3.488549 2.635720 6.318577 7.130094 6.967969 7.267374 7.939734 9.053420 7.702138 10.418859 3.113182 2.583488 4.628421 5.038107 4.782099 3.838980 3.196360 2.239675 0.000000 6.732450 5.509908 5.309694 3.854212 5.089781 6.031794 6.161819 3.240736 5.640795 2.148002 1.096815 2.782330 7.699388 8.664935 8.531166 9.441364 8.977023 10.117524 9.355345 11.262671 3.474865 5.520271 6.156090 7.069971 5.756408 7.194044 6.212273 6.064531 4.114921 0.000000 7.335872 5.996703 5.046457 3.856325 5.343803 5.601181 5.700683 3.241917 6.119419 2.147819 1.096823 2.780825 8.407886 9.146825 9.394268 9.774431 9.423133 10.395772 10.313478 11.660149 3.528655 5.865811 5.415185 6.686532 5.482845 6.759393 5.448401 5.754043 4.116451 1.756600 0.000000 5.833120 4.300463 4.008506 2.718227 4.076408 4.445552 5.052029 2.721251 4.571479 2.187984 1.090235 3.494148 6.783360 7.512498 7.836580 8.262623 7.724422 8.729739 8.810359 9.949545 2.047188 4.779913 4.520600 5.511975 4.102728 6.019791 5.069508 5.240357 3.796939 1.768807 1.768377 0.000000 6.962811 6.810312 5.054668 4.090407 4.993714 6.368131 4.936437 2.611930 6.236759 2.171266 3.483379 1.092804 8.328044 9.282216 8.866445 9.509427 10.046649 11.210208 9.489899 12.534977 4.696143 4.760045 6.454742 7.188698 6.723342 5.944415 4.937602 4.265708 2.297270 3.786849 3.785489 4.339310 0.000000 7.918697 7.268650 5.596990 4.539802 5.807544 6.633602 5.657715 3.207045 6.958607 2.156661 2.793354 1.097054 9.215165 10.086411 9.941271 10.446052 10.666130 11.745939 10.682365 13.079072 4.823896 5.873804 6.496246 7.594553 6.871389 6.736897 5.392541 5.269398 3.408712 3.134793 2.594277 3.802555 1.774220 0.000000 7.363594 6.873301 5.836098 4.538466 5.575090 7.001982 6.122552 3.205690 6.542225 2.156178 2.793366 1.097097 8.574148 9.652286 9.130306 10.135778 10.275043 11.501470 9.760625 12.727050 4.785372 5.528848 7.126682 7.935223 7.092653 7.173450 6.163882 5.606905 3.406338 2.595929 3.133165 3.803280 1.774218 1.757522 0.000000 2.086094 2.390562 5.119125 5.033216 3.966696 5.198614 6.303592 6.152524 2.539230 6.997825 7.117268 8.247768 1.091420 2.155217 2.091799 3.482927 2.532999 4.027479 3.189927 4.782029 4.861185 4.341811 6.251300 5.173996 4.651476 6.357870 7.215287 6.532501 6.521158 7.280254 8.099439 6.405501 8.393224 9.134313 8.417013 0.000000 3.980463 4.967649 5.813750 6.776509 5.475574 5.407397 6.320822 8.043418 4.665074 9.253107 9.688810 10.490894 3.504171 2.167672 4.047748 1.089390 2.716919 2.771464 4.780452 3.806283 6.960848 5.677185 6.298890 4.550513 5.418944 5.656281 7.169083 6.815200 8.095060 10.248476 10.469689 8.961729 10.368163 11.234904 11.029872 4.310482 0.000000 2.672041 4.013357 4.324009 5.287681 3.905030 4.267091 4.740836 6.446009 3.365984 7.705260 8.299720 8.865594 2.843563 2.148491 3.491232 1.095161 3.224661 3.878940 4.335069 5.135415 5.651945 3.978727 5.231370 3.526723 4.464159 4.140319 5.681410 5.122500 6.402269 8.881918 9.096902 7.687318 8.674711 9.629598 9.427433 3.800673 1.767996 0.000000 3.276872 4.959516 5.889469 6.639220 5.162796 5.926299 6.336301 7.722112 4.378794 8.943244 9.530276 10.048712 2.798880 2.152508 2.754999 1.095266 3.272330 3.946319 3.247369 4.757671 6.960598 5.077412 6.931975 5.244549 5.977668 5.768131 7.333780 6.555877 7.639098 9.972943 10.417899 8.930611 9.828686 10.906695 10.483054 3.811607 1.768085 1.759183 0.000000 3.678700 3.235973 5.947019 6.166737 5.256722 5.443986 7.174865 7.512988 3.830975 8.350053 8.255501 9.742230 2.585851 2.079422 3.641139 3.495582 1.089433 2.187595 4.658386 2.834316 5.800322 5.867938 6.379847 5.207060 4.739998 7.062731 7.954565 7.685014 7.997073 8.536713 9.101200 7.354964 9.978086 10.501806 10.017467 2.185653 3.793287 4.099004 4.140797 0.000000 4.997437 5.148318 6.564669 7.421013 6.368085 5.755767 7.351993 8.835798 5.329936 9.907505 10.044768 11.284814 4.234340 2.731222 5.068614 2.768553 2.155831 1.092032 5.920076 2.164949 7.312145 6.861235 6.534795 4.980906 5.459842 6.809971 8.055773 8.029720 9.116540 10.585385 10.761763 9.160601 11.345370 11.956055 11.798603 4.605115 2.055152 3.445978 3.558786 3.090409 0.000000 5.219711 4.603082 6.429111 7.079866 6.305581 5.423324 7.474527 8.548641 5.171731 9.454703 9.335056 10.913049 4.475433 3.244177 5.591479 3.908924 2.118511 1.097567 6.592912 2.156814 6.722446 7.023520 6.114008 4.888985 4.840976 7.141618 8.065149 8.240416 9.029142 9.837566 9.994053 8.355152 11.140980 11.517654 11.383312 4.451681 3.528200 4.417582 4.822445 2.497213 1.755848 0.000000 4.391589 6.231628 7.857532 7.897348 6.511698 8.396642 8.453650 8.569172 5.664010 9.525941 10.109727 10.357458 3.729952 4.532322 2.268967 4.731221 5.460698 6.627996 1.066554 6.891613 8.179090 6.129473 9.483771 8.132309 8.248038 8.272396 9.539869 8.255397 8.441401 10.147158 11.171606 9.714991 10.127763 11.402968 10.401316 4.211603 5.570902 5.204024 3.950106 5.623276 6.767432 7.532348 0.000000 6.148239 5.807484 8.302609 8.687618 7.789255 7.544624 9.436471 10.082134 6.413516 10.915556 10.729749 12.336904 4.912765 3.971029 5.571342 4.905942 2.762591 2.185482 6.288793 1.094744 8.278476 8.384113 8.352981 7.112105 6.858041 9.156649 10.156971 10.043400 10.565592 11.016393 11.507051 9.766478 12.587426 13.055227 12.625940 4.661167 4.655389 5.778633 5.418148 2.639445 3.080507 2.522710 7.039044 0.000000 6.907129 6.733163 8.728142 9.381566 8.438504 7.822745 9.681805 10.822062 7.205428 11.760347 11.668530 13.191307 5.811286 4.527007 6.472949 4.976308 3.464736 2.181371 7.167241 1.094187 9.068948 9.008096 8.540723 7.187111 7.295451 9.228459 10.348004 10.373001 11.230563 12.087857 12.382421 10.699329 13.371809 13.861831 13.600500 5.832351 4.353525 5.826888 5.524940 3.822220 2.505734 2.485469 7.888774 1.769649 0.000000 5.978995 6.268185 8.422176 8.985779 7.857262 7.798467 9.351561 10.345718 6.560504 11.330381 11.373705 12.687738 4.713741 3.577982 5.065531 4.061928 2.804935 2.181678 5.597294 1.094352 8.782895 8.265803 8.675916 7.183889 7.321188 8.909453 10.160669 9.884515 10.658541 11.711771 12.200033 10.484447 12.788700 13.463754 13.023915 4.830549 3.665025 5.081203 4.337405 3.225346 2.521875 3.073537 6.230240 1.769210 1.771826 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8369,1.1873,.3222;-.1857,-.2634,-1.2862;1.7869,-1.1265,1.0545;2.5313,-.3954,-.0386;1.2718,.2349,.5618;1.0396,-2.3924,.6824;2.3369,-1.152,2.4682;3.8421,.2603,.1658;.0451,.3314,-.251;4.87,.2929,-.6975;4.8754,-.3457,-2.062;6.1513,1.0059,-.3449;-2.1585,1.3101,-.3081;-3.0688,.1853,.1607;-2.6543,2.6366,.0529;-3.2421,.0747,1.6511;-3.6162,-.6112,-.7652;-4.5569,-1.7621,-.5598;-3.0983,3.7175,.3363;-5.9208,-1.5109,-1.2233;2.3569,-.8116,-1.0238;1.409,1.0538,1.2573;1.7037,-3.2553,.7983;.1785,-2.5411,1.343;.6805,-2.3774,-.3468;1.5321,-1.3637,3.1797;3.0879,-1.9432,2.5663;2.8005,-.2083,2.7601;3.9727,.766,1.1191;5.0591,.4115,-2.8339;5.6951,-1.0704,-2.1376;3.9477,-.8614,-2.3113;6.113,1.4564,.65;7.0025,.3146,-.3761;6.3676,1.7983,-1.0722;-2.0261,1.2588,-1.3903;-3.9454,-.7092,1.9299;-2.2831,-.1424,2.1333;-3.6025,1.0195,2.0718;-3.376,-.4085,-1.8083;-4.6985,-1.9798,.5009;-4.1071,-2.6578,-1.0069;-3.4885,4.678,.5866;-5.8084,-1.3111,-2.2938;-6.5749,-2.3808,-1.1106;-6.4209,-.6484,-.7721; 0.5682530 0.1426797 0.1336555 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= 596 RedAO= T EigKep= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-07 NBFU= 595 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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212510281945 -852.212510282 1 8.482645439900e+02 -5.024940770325e+03 1.802831085812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. 14290 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 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= 3.90D-14 1.00D-09 XBig12= 1.96D+02 4.94D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 2.70D+01 8.07D-01. 138 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.92D-01 6.84D-02. 138 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 1.45D-03 3.07D-03. 138 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 3.54D-06 8.82D-05. 100 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 5.18D-09 5.58D-06. 28 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 6.67D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 8.88D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 821 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.940 3.447 292.820 -9.497 17.101 280.326 323.395 -4.424 316.585 -12.191 26.192 304.604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81563S 2024-10-10T07:23:37.000 -19.17365 -19.11763 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15574 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78989 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46651 -0.45265 -0.44545 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38350 -0.37927 -0.37877 -0.37751 -0.37151 -0.36865 -0.36541 -0.36231 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 0.02713 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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 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 H H H H H H H 0.102374 -0.321165 0.254396 0.583260 -0.017721 -0.598460 -0.573093 -0.173454 -0.638542 0.175049 -0.768454 -0.643863 -0.245217 0.850933 0.191168 -0.749304 -0.367792 -0.294484 -0.356262 -0.584663 0.165848 0.186035 0.160130 0.155672 0.159160 0.161359 0.159753 0.149042 0.129249 0.160418 0.161289 0.149944 0.148085 0.157788 0.156190 0.211179 0.153718 0.170029 0.173338 0.148765 0.143404 0.164894 0.202438 0.148607 0.150521 0.148437 -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 O O C C C C C C C C C C C C C C C C C C 0.102374 -0.321165 0.254396 0.749107 0.168314 -0.123498 -0.102939 -0.044204 -0.638542 0.175049 -0.296802 -0.181800 -0.034038 0.850933 0.191168 -0.252218 -0.219027 0.013814 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 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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 Empenthrin_EZ CONF113 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 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 616 A 596 A 596 928 616 75 75 1521.6741397583 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 -0.0432533105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.261755 0.000000 3.574089 3.180477 0.000000 3.738952 2.992731 1.511122 0.000000 2.326146 2.405762 1.536701 1.531023 0.000000 4.057727 3.147954 1.516415 2.594802 2.640267 0.000000 4.488925 4.609690 1.517128 2.625691 2.586975 2.531967 0.000000 4.772475 4.313434 2.633748 1.479765 2.600743 3.893231 3.092140 0.000000 1.356107 1.216012 2.619873 2.598982 1.474696 3.046176 3.853180 3.820474 0.000000 5.865927 5.120250 3.819727 2.525422 3.812730 4.877232 4.304296 1.342827 4.845766 0.000000 6.376843 5.120850 4.456548 3.096978 4.495209 5.141343 5.255173 2.529386 5.202859 1.506481 0.000000 7.022269 6.531051 5.055012 3.893778 5.022547 6.223567 5.207673 2.479753 6.144062 1.508050 2.530429 0.000000 1.469322 2.706321 4.833161 4.997516 3.698545 4.991692 5.829050 6.110076 2.411775 7.112410 7.435874 8.315371 0.000000 2.451790 3.256806 5.108546 5.633621 4.359307 4.878061 6.027776 6.911237 3.144315 7.985798 8.266266 9.270266 1.521012 0.000000 2.340030 4.036923 5.906576 6.007589 4.630415 6.271480 6.715521 6.918216 3.562682 7.916511 8.370285 8.964056 1.461435 2.488410 0.000000 2.964619 4.252510 5.204778 6.033934 4.646236 5.035688 5.770401 7.240599 3.806505 8.448147 8.936279 9.648151 2.557147 1.504554 3.076219 0.000000 3.484481 3.487231 5.724579 6.194095 5.135094 5.190865 6.796106 7.566527 3.815471 8.534575 8.594132 9.909363 2.454627 1.338420 3.484639 2.539478 0.000000 4.828575 4.677736 6.576778 7.237578 6.262528 5.767266 7.554161 8.669444 5.065178 9.649345 9.655604 11.062236 3.905632 2.554590 4.831535 3.160743 1.500559 0.000000 3.393510 5.192569 6.916986 6.981991 5.592551 7.387323 7.602476 7.755615 4.657389 8.734447 9.264965 9.662827 2.663487 3.536673 1.202417 3.875506 4.496554 5.740755 0.000000 5.959423 5.869512 8.046420 8.607322 7.613614 7.270204 9.052368 10.018979 6.319069 10.953194 10.891180 12.362858 4.790665 3.595354 5.431447 4.236938 2.516017 1.537382 6.142886 0.000000 4.000921 2.614228 2.177951 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0.000000 4.503866 4.909792 2.153459 3.506129 3.078405 2.745427 1.094794 4.129954 4.105371 5.377634 6.299871 6.274874 5.738811 5.716805 6.580603 5.215244 6.529462 7.156711 7.439326 8.657592 4.319045 3.091120 3.046104 2.567447 3.766795 0.000000 5.499113 5.327353 2.155259 3.080708 3.472835 2.818970 1.095334 3.344596 4.729683 4.339206 5.212258 5.153268 6.809604 6.944248 7.763001 6.706648 7.603887 8.261292 8.676720 9.782909 3.834537 3.676181 2.600682 3.212244 3.803990 1.769940 0.000000 4.595819 5.029237 2.186144 2.817762 2.714035 3.491090 1.091136 2.834579 4.117072 4.060739 5.251303 4.726844 6.025819 6.431168 6.721335 6.150037 7.332404 8.219905 7.488795 9.675986 3.857265 2.405746 3.786253 3.784754 4.341863 1.766241 1.769168 0.000000 4.893360 4.913048 2.891945 2.183259 2.808529 4.332346 2.859136 1.087048 4.182421 2.080705 3.488549 2.635720 6.318577 7.130094 6.967969 7.267374 7.939734 9.053420 7.702138 10.418859 3.113182 2.583488 4.628421 5.038107 4.782099 3.838980 3.196360 2.239675 0.000000 6.732450 5.509908 5.309694 3.854212 5.089781 6.031794 6.161819 3.240736 5.640795 2.148002 1.096815 2.782330 7.699388 8.664935 8.531166 9.441364 8.977023 10.117524 9.355345 11.262671 3.474865 5.520271 6.156090 7.069971 5.756408 7.194044 6.212273 6.064531 4.114921 0.000000 7.335872 5.996703 5.046457 3.856325 5.343803 5.601181 5.700683 3.241917 6.119419 2.147819 1.096823 2.780825 8.407886 9.146825 9.394268 9.774431 9.423133 10.395772 10.313478 11.660149 3.528655 5.865811 5.415185 6.686532 5.482845 6.759393 5.448401 5.754043 4.116451 1.756600 0.000000 5.833120 4.300463 4.008506 2.718227 4.076408 4.445552 5.052029 2.721251 4.571479 2.187984 1.090235 3.494148 6.783360 7.512498 7.836580 8.262623 7.724422 8.729739 8.810359 9.949545 2.047188 4.779913 4.520600 5.511975 4.102728 6.019791 5.069508 5.240357 3.796939 1.768807 1.768377 0.000000 6.962811 6.810312 5.054668 4.090407 4.993714 6.368131 4.936437 2.611930 6.236759 2.171266 3.483379 1.092804 8.328044 9.282216 8.866445 9.509427 10.046649 11.210208 9.489899 12.534977 4.696143 4.760045 6.454742 7.188698 6.723342 5.944415 4.937602 4.265708 2.297270 3.786849 3.785489 4.339310 0.000000 7.918697 7.268650 5.596990 4.539802 5.807544 6.633602 5.657715 3.207045 6.958607 2.156661 2.793354 1.097054 9.215165 10.086411 9.941271 10.446052 10.666130 11.745939 10.682365 13.079072 4.823896 5.873804 6.496246 7.594553 6.871389 6.736897 5.392541 5.269398 3.408712 3.134793 2.594277 3.802555 1.774220 0.000000 7.363594 6.873301 5.836098 4.538466 5.575090 7.001982 6.122552 3.205690 6.542225 2.156178 2.793366 1.097097 8.574148 9.652286 9.130306 10.135778 10.275043 11.501470 9.760625 12.727050 4.785372 5.528848 7.126682 7.935223 7.092653 7.173450 6.163882 5.606905 3.406338 2.595929 3.133165 3.803280 1.774218 1.757522 0.000000 2.086094 2.390562 5.119125 5.033216 3.966696 5.198614 6.303592 6.152524 2.539230 6.997825 7.117268 8.247768 1.091420 2.155217 2.091799 3.482927 2.532999 4.027479 3.189927 4.782029 4.861185 4.341811 6.251300 5.173996 4.651476 6.357870 7.215287 6.532501 6.521158 7.280254 8.099439 6.405501 8.393224 9.134313 8.417013 0.000000 3.980463 4.967649 5.813750 6.776509 5.475574 5.407397 6.320822 8.043418 4.665074 9.253107 9.688810 10.490894 3.504171 2.167672 4.047748 1.089390 2.716919 2.771464 4.780452 3.806283 6.960848 5.677185 6.298890 4.550513 5.418944 5.656281 7.169083 6.815200 8.095060 10.248476 10.469689 8.961729 10.368163 11.234904 11.029872 4.310482 0.000000 2.672041 4.013357 4.324009 5.287681 3.905030 4.267091 4.740836 6.446009 3.365984 7.705260 8.299720 8.865594 2.843563 2.148491 3.491232 1.095161 3.224661 3.878940 4.335069 5.135415 5.651945 3.978727 5.231370 3.526723 4.464159 4.140319 5.681410 5.122500 6.402269 8.881918 9.096902 7.687318 8.674711 9.629598 9.427433 3.800673 1.767996 0.000000 3.276872 4.959516 5.889469 6.639220 5.162796 5.926299 6.336301 7.722112 4.378794 8.943244 9.530276 10.048712 2.798880 2.152508 2.754999 1.095266 3.272330 3.946319 3.247369 4.757671 6.960598 5.077412 6.931975 5.244549 5.977668 5.768131 7.333780 6.555877 7.639098 9.972943 10.417899 8.930611 9.828686 10.906695 10.483054 3.811607 1.768085 1.759183 0.000000 3.678700 3.235973 5.947019 6.166737 5.256722 5.443986 7.174865 7.512988 3.830975 8.350053 8.255501 9.742230 2.585851 2.079422 3.641139 3.495582 1.089433 2.187595 4.658386 2.834316 5.800322 5.867938 6.379847 5.207060 4.739998 7.062731 7.954565 7.685014 7.997073 8.536713 9.101200 7.354964 9.978086 10.501806 10.017467 2.185653 3.793287 4.099004 4.140797 0.000000 4.997437 5.148318 6.564669 7.421013 6.368085 5.755767 7.351993 8.835798 5.329936 9.907505 10.044768 11.284814 4.234340 2.731222 5.068614 2.768553 2.155831 1.092032 5.920076 2.164949 7.312145 6.861235 6.534795 4.980906 5.459842 6.809971 8.055773 8.029720 9.116540 10.585385 10.761763 9.160601 11.345370 11.956055 11.798603 4.605115 2.055152 3.445978 3.558786 3.090409 0.000000 5.219711 4.603082 6.429111 7.079866 6.305581 5.423324 7.474527 8.548641 5.171731 9.454703 9.335056 10.913049 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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0.5682530 0.1426797 0.1336555 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= 596 RedAO= T EigKep= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-07 NBFU= 595 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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212510281918 -852.212510282 1 8.482645474773e+02 -5.024940766899e+03 1.802831078899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 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. PT789.800S 2024-10-10T07:27:08.000 -19.17365 -19.11763 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15574 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78989 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46651 -0.45265 -0.44545 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38350 -0.37927 -0.37877 -0.37751 -0.37152 -0.36865 -0.36541 -0.36231 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 0.02713 0.03088 0.03713 0.03946 0.04026 0.04322 0.04694 0.05046 0.05186 0.05609 0.05654 0.06279 0.06598 0.06636 0.07225 0.07480 0.07677 0.08048 0.08464 0.08579 0.09000 0.09178 0.09480 0.10008 0.10431 0.10611 0.11203 0.11555 0.11696 0.12082 0.12344 0.12597 0.12934 0.13344 0.13420 0.13751 0.14032 0.14144 0.14475 0.15201 0.15258 0.15866 0.16058 0.16479 0.16588 0.16934 0.17405 0.17609 0.18102 0.18328 0.18504 0.18738 0.19011 0.19398 0.19505 0.19780 0.20162 0.20278 0.20441 0.20821 0.21132 0.21636 0.21905 0.22387 0.22501 0.22769 0.22932 0.23329 0.23507 0.23905 0.24084 0.24388 0.24578 0.24796 0.24838 0.24959 0.25513 0.25675 0.26150 0.26340 0.26673 0.27036 0.27231 0.27423 0.27778 0.28032 0.28386 0.28686 0.29001 0.29309 0.29556 0.29946 0.30305 0.30764 0.31162 0.31340 0.31541 0.32176 0.32533 0.32937 0.33490 0.34494 0.34859 0.35252 0.35692 0.36190 0.36879 0.37371 0.37691 0.38223 0.38840 0.39313 0.40605 0.41266 0.42055 0.42513 0.42819 0.42933 0.43653 0.44502 0.45248 0.45741 0.46233 0.46603 0.47238 0.48318 0.48523 0.49475 0.50760 0.51647 0.51809 0.52651 0.53444 0.53540 0.54398 0.54858 0.56384 0.56870 0.57367 0.57886 0.58741 0.59279 0.59747 0.60162 0.61077 0.61594 0.61877 0.62445 0.62871 0.62926 0.63421 0.64017 0.64271 0.65465 0.65983 0.66336 0.66620 0.66874 0.67336 0.67702 0.67991 0.68418 0.68612 0.69326 0.69584 0.69742 0.69950 0.70626 0.70877 0.71232 0.71592 0.71737 0.72424 0.72634 0.73021 0.73383 0.73913 0.74150 0.74501 0.74985 0.75420 0.75669 0.76512 0.76752 0.77140 0.77938 0.78739 0.79635 0.79897 0.79981 0.80816 0.81728 0.82152 0.82514 0.84270 0.84649 0.85914 0.88011 0.88790 0.90034 0.91027 0.91420 0.92204 0.93361 0.94351 0.95608 0.96841 0.98327 0.99208 1.00070 1.00509 1.01014 1.02505 1.03458 1.03755 1.04486 1.07854 1.08752 1.09645 1.10209 1.10953 1.12808 1.14508 1.14820 1.15501 1.17501 1.18363 1.19183 1.20770 1.22911 1.23557 1.24826 1.25654 1.26777 1.27560 1.28836 1.29976 1.31427 1.32895 1.33578 1.34438 1.35600 1.37279 1.38056 1.39644 1.40194 1.41791 1.42299 1.43545 1.44066 1.45312 1.45850 1.46589 1.47165 1.47314 1.47482 1.48211 1.48644 1.49774 1.50324 1.50798 1.50976 1.51612 1.52524 1.52956 1.54354 1.55135 1.56502 1.56962 1.57796 1.58170 1.58531 1.58872 1.59425 1.59930 1.60503 1.61447 1.61848 1.62573 1.62844 1.63693 1.63860 1.64870 1.65258 1.65979 1.67077 1.68424 1.69237 1.69742 1.70648 1.71066 1.71646 1.72179 1.73075 1.73170 1.73927 1.75065 1.75445 1.76070 1.76820 1.76961 1.78055 1.78667 1.79150 1.80006 1.81472 1.81845 1.82751 1.83398 1.84572 1.85636 1.86447 1.86931 1.88839 1.89525 1.90680 1.90912 1.91702 1.93261 1.95181 1.96270 1.96854 1.98193 1.98666 2.00791 2.01465 2.02484 2.04029 2.05001 2.05341 2.06327 2.07213 2.08005 2.08451 2.10027 2.10957 2.12184 2.13519 2.13774 2.14791 2.14962 2.17024 2.17902 2.18421 2.19031 2.20800 2.21985 2.23766 2.24213 2.27306 2.28842 2.31564 2.32723 2.34766 2.35217 2.35614 2.37307 2.38974 2.42243 2.42621 2.43425 2.44061 2.45075 2.46368 2.46744 2.47143 2.48006 2.48137 2.49651 2.51145 2.51616 2.52124 2.53063 2.53458 2.54133 2.55007 2.55218 2.55525 2.55876 2.56778 2.56920 2.57917 2.58519 2.60044 2.61638 2.61767 2.62021 2.62982 2.63589 2.63821 2.64767 2.65755 2.66469 2.66792 2.67518 2.68664 2.69253 2.69981 2.70752 2.72110 2.73058 2.74443 2.75759 2.76156 2.76567 2.77273 2.77809 2.80041 2.80697 2.82841 2.84065 2.86022 2.86286 2.86601 2.87923 2.88573 2.89733 2.91100 2.91583 2.93429 2.95173 2.96781 2.97677 2.98201 2.98947 3.00683 3.01298 3.03658 3.04840 3.05946 3.06572 3.08026 3.09193 3.10200 3.11178 3.12930 3.13519 3.16214 3.17270 3.18671 3.21628 3.22182 3.24345 3.27815 3.30075 3.31483 3.33460 3.36093 3.37582 3.40854 3.43239 3.46361 3.58435 3.58590 3.63801 3.66090 3.68223 3.70340 3.71003 3.76829 3.80325 3.81119 3.81481 3.81893 3.82328 3.82869 3.83462 3.84049 3.84388 3.85328 3.85625 3.89449 3.92468 4.03682 4.08231 4.10154 4.15241 4.19648 4.22778 4.27765 4.28951 4.31757 4.40711 4.45906 4.56671 4.59872 5.12221 5.13166 5.29766 5.38448 5.65518 5.90433 23.55613 23.69670 23.71651 23.80886 23.84354 23.87709 23.89487 23.90305 23.93990 23.97670 23.97856 23.99195 23.99535 24.00194 24.01577 24.24929 24.26862 25.13285 49.93572 50.02598 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 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 H H H H H H H 0.102374 -0.321166 0.254396 0.583260 -0.017721 -0.598460 -0.573093 -0.173454 -0.638541 0.175049 -0.768453 -0.643863 -0.245217 0.850932 0.191164 -0.749304 -0.367792 -0.294484 -0.356258 -0.584663 0.165848 0.186035 0.160130 0.155672 0.159160 0.161359 0.159753 0.149042 0.129249 0.160418 0.161289 0.149944 0.148085 0.157788 0.156190 0.211179 0.153718 0.170029 0.173338 0.148765 0.143404 0.164894 0.202438 0.148607 0.150521 0.148437 -0.00000 0.2673 -0.6133 1.9404 2.0525 -107.3550 -118.2087 -122.6273 0.4025 -1.2829 -0.0894 8.7087 -2.1451 -6.5636 0.4025 -1.2829 -0.0894 19.5109 31.5199 0.4764 -33.0289 0.3847 -8.0944 5.2291 -1.6910 9.1247 -4.4267 -9055.4296 -1492.4083 -1120.1504 67.6647 -127.2827 -179.5292 58.2101 5.1281 -5.1867 -1695.6499 -1691.0005 -478.2335 43.3011 -35.0254 20.0202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Empenthrin_EZCONF113 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2125103 RMSD=7.277e-09 Dipole=0.0996353,0.2558661,-0.7594166 Quadrupole=6.3806706,-1.4397726,-4.940898,-1.1556315,0.456382,0.0021473 PG=C01 [X(C18H26O2)] 0 -0.9096790815 -1.0023462562 -0.3061677006 0 -0.0472961744 0.3157689634 1.3169165065 0 1.9108872779 1.052384002 -1.0785689405 0 2.6172582733 0.2102777263 -0.0415610045 0 1.2759718354 -0.2649799131 -0.6064610028 0 1.3154555294 2.3748293539 -0.6357207622 0 2.4042769071 1.0707071272 -2.5131097998 0 3.8431124278 -0.5696343345 -0.3221370048 0 0.0789433522 -0.2628062682 0.2548431999 0 4.8953116227 -0.7386573693 0.4948645554 0 5.0212635342 -0.1524584187 1.8768894084 0 6.0799417324 -1.5673135767 0.065686288 0 -2.2109259555 -1.0100894708 0.3761831972 0 -3.016308179 0.2184761447 -0.0181064302 0 -2.8566683148 -2.2647682036 -0.0040684297 0 -3.2358260327 0.3988214758 -1.4955945054 0 -3.4404408911 1.0341521965 0.9545969637 0 -4.2628985528 2.2825680031 0.8253792598 0 -3.4221932956 -3.2833896795 -0.3013863937 0 -5.6183039341 2.150385994 1.5387852197 0 2.526352649 0.6073527607 0.9626614045 0 1.2992168621 -1.0687011575 -1.3321765888 0 2.0611268839 3.1681055705 -0.7533225704 0 0.4492683846 2.6348121484 -1.2538882133 0 0.9976224769 2.360764281 0.4069315706 0 1.598651797 1.3893043376 -3.1824654019 0 3.229572801 1.7830789422 -2.6187938724 0 2.7547071517 0.0950865955 -2.8536107474 0 3.8823908862 -1.0522563302 -1.2953818612 0 5.1550915938 -0.9512759358 2.6164728397 0 5.9147122175 0.4806602431 1.939583689 0 4.1632908227 0.4472537797 2.1815868512 0 5.9555005282 -1.9760809474 -0.9401184943 0 6.9994420577 -0.9691588912 0.0817192636 0 6.2407126154 -2.4028824516 0.7582168862 0 -2.031299395 -1.0109101741 1.4527194911 0 -3.8636675778 1.2604523797 -1.7195973796 0 -2.2791397382 0.5325605167 -2.0115827639 0 -3.7094311017 -0.4883453622 -1.9294611041 0 -3.1817618127 0.7711753779 1.9796784605 0 -4.4226501798 2.550985014 -0.2210264475 0 -3.7044863914 3.1107607173 1.2802714744 0 -3.9203862568 -4.189046247 -0.5643074275 0 -5.4852298013 1.9025090921 2.5967608116 0 -6.1817036074 3.0866069848 1.481191221 0 -6.2233540986 1.3606187219 1.0829473756 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9097,-1.0023,-.3062;-.0473,.3158,1.3169;1.9109,1.0524,-1.0786;2.6173,.2103,-.0416;1.276,-.265,-.6065;1.3155,2.3748,-.6357;2.4043,1.0707,-2.5131;3.8431,-.5696,-.3221;.0789,-.2628,.2548;4.8953,-.7387,.4949;5.0213,-.1525,1.8769;6.0799,-1.5673,.0657;-2.2109,-1.0101,.3762;-3.0163,.2185,-.0181;-2.8567,-2.2648,-.0041;-3.2358,.3988,-1.4956;-3.4404,1.0342,.9546;-4.2629,2.2826,.8254;-3.4222,-3.2834,-.3014;-5.6183,2.1504,1.5388;2.5264,.6074,.9627;1.2992,-1.0687,-1.3322;2.0611,3.1681,-.7533;.4493,2.6348,-1.2539;.9976,2.3608,.4069;1.5987,1.3893,-3.1825;3.2296,1.7831,-2.6188;2.7547,.0951,-2.8536;3.8824,-1.0523,-1.2954;5.1551,-.9513,2.6165;5.9147,.4807,1.9396;4.1633,.4473,2.1816;5.9555,-1.9761,-.9401;6.9994,-.9692,.0817;6.2407,-2.4029,.7582;-2.0313,-1.0109,1.4527;-3.8637,1.2605,-1.7196;-2.2791,.5326,-2.0116;-3.7094,-.4883,-1.9295;-3.1818,.7712,1.9797;-4.4226,2.551,-.221;-3.7045,3.1108,1.2803;-3.9204,-4.189,-.5643;-5.4852,1.9025,2.5968;-6.1817,3.0866,1.4812;-6.2234,1.3606,1.0829; 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 Empenthrin_EZ CONF113 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 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 616 A 596 A 596 928 616 75 75 1521.6741397583 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 -0.0432533105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.261755 0.000000 3.574089 3.180477 0.000000 3.738952 2.992731 1.511122 0.000000 2.326146 2.405762 1.536701 1.531023 0.000000 4.057727 3.147954 1.516415 2.594802 2.640267 0.000000 4.488925 4.609690 1.517128 2.625691 2.586975 2.531967 0.000000 4.772475 4.313434 2.633748 1.479765 2.600743 3.893231 3.092140 0.000000 1.356107 1.216012 2.619873 2.598982 1.474696 3.046176 3.853180 3.820474 0.000000 5.865927 5.120250 3.819727 2.525422 3.812730 4.877232 4.304296 1.342827 4.845766 0.000000 6.376843 5.120850 4.456548 3.096978 4.495209 5.141343 5.255173 2.529386 5.202859 1.506481 0.000000 7.022269 6.531051 5.055012 3.893778 5.022547 6.223567 5.207673 2.479753 6.144062 1.508050 2.530429 0.000000 1.469322 2.706321 4.833161 4.997516 3.698545 4.991692 5.829050 6.110076 2.411775 7.112410 7.435874 8.315371 0.000000 2.451790 3.256806 5.108546 5.633621 4.359307 4.878061 6.027776 6.911237 3.144315 7.985798 8.266266 9.270266 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6.732450 5.509908 5.309694 3.854212 5.089781 6.031794 6.161819 3.240736 5.640795 2.148002 1.096815 2.782330 7.699388 8.664935 8.531166 9.441364 8.977023 10.117524 9.355345 11.262671 3.474865 5.520271 6.156090 7.069971 5.756408 7.194044 6.212273 6.064531 4.114921 0.000000 7.335872 5.996703 5.046457 3.856325 5.343803 5.601181 5.700683 3.241917 6.119419 2.147819 1.096823 2.780825 8.407886 9.146825 9.394268 9.774431 9.423133 10.395772 10.313478 11.660149 3.528655 5.865811 5.415185 6.686532 5.482845 6.759393 5.448401 5.754043 4.116451 1.756600 0.000000 5.833120 4.300463 4.008506 2.718227 4.076408 4.445552 5.052029 2.721251 4.571479 2.187984 1.090235 3.494148 6.783360 7.512498 7.836580 8.262623 7.724422 8.729739 8.810359 9.949545 2.047188 4.779913 4.520600 5.511975 4.102728 6.019791 5.069508 5.240357 3.796939 1.768807 1.768377 0.000000 6.962811 6.810312 5.054668 4.090407 4.993714 6.368131 4.936437 2.611930 6.236759 2.171266 3.483379 1.092804 8.328044 9.282216 8.866445 9.509427 10.046649 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5.244549 5.977668 5.768131 7.333780 6.555877 7.639098 9.972943 10.417899 8.930611 9.828686 10.906695 10.483054 3.811607 1.768085 1.759183 0.000000 3.678700 3.235973 5.947019 6.166737 5.256722 5.443986 7.174865 7.512988 3.830975 8.350053 8.255501 9.742230 2.585851 2.079422 3.641139 3.495582 1.089433 2.187595 4.658386 2.834316 5.800322 5.867938 6.379847 5.207060 4.739998 7.062731 7.954565 7.685014 7.997073 8.536713 9.101200 7.354964 9.978086 10.501806 10.017467 2.185653 3.793287 4.099004 4.140797 0.000000 4.997437 5.148318 6.564669 7.421013 6.368085 5.755767 7.351993 8.835798 5.329936 9.907505 10.044768 11.284814 4.234340 2.731222 5.068614 2.768553 2.155831 1.092032 5.920076 2.164949 7.312145 6.861235 6.534795 4.980906 5.459842 6.809971 8.055773 8.029720 9.116540 10.585385 10.761763 9.160601 11.345370 11.956055 11.798603 4.605115 2.055152 3.445978 3.558786 3.090409 0.000000 5.219711 4.603082 6.429111 7.079866 6.305581 5.423324 7.474527 8.548641 5.171731 9.454703 9.335056 10.913049 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8369,1.1873,.3222;-.1857,-.2634,-1.2862;1.7869,-1.1265,1.0545;2.5313,-.3954,-.0386;1.2718,.2349,.5618;1.0396,-2.3924,.6824;2.3369,-1.152,2.4682;3.8421,.2603,.1658;.0451,.3314,-.251;4.87,.2929,-.6975;4.8754,-.3457,-2.062;6.1513,1.0059,-.3449;-2.1585,1.3101,-.3081;-3.0688,.1853,.1607;-2.6543,2.6366,.0529;-3.2421,.0747,1.6511;-3.6162,-.6112,-.7652;-4.5569,-1.7621,-.5598;-3.0983,3.7175,.3363;-5.9208,-1.5109,-1.2233;2.3569,-.8116,-1.0238;1.409,1.0538,1.2573;1.7037,-3.2553,.7983;.1785,-2.5411,1.343;.6805,-2.3774,-.3468;1.5321,-1.3637,3.1797;3.0879,-1.9432,2.5663;2.8005,-.2083,2.7601;3.9727,.766,1.1191;5.0591,.4115,-2.8339;5.6951,-1.0704,-2.1376;3.9477,-.8614,-2.3113;6.113,1.4564,.65;7.0025,.3146,-.3761;6.3676,1.7983,-1.0722;-2.0261,1.2588,-1.3903;-3.9454,-.7092,1.9299;-2.2831,-.1424,2.1333;-3.6025,1.0195,2.0718;-3.376,-.4085,-1.8083;-4.6985,-1.9798,.5009;-4.1071,-2.6578,-1.0069;-3.4885,4.678,.5866;-5.8084,-1.3111,-2.2938;-6.5749,-2.3808,-1.1106;-6.4209,-.6484,-.7721; 0.5682530 0.1426797 0.1336555 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= 596 RedAO= T EigKep= 1.94D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 3.10D-07 NBFU= 595 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= 605 605 605 605 605 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.212510281916 -852.212510282 1 8.482645474773e+02 -5.024940766899e+03 1.802831078899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414806594 LenY= 1414426522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0563 245.21 0.1761 0.000 75 76 0.60600 75 77 -0.34382 -852.026693517 2 Singlet-A 5.3902 230.02 0.0298 0.000 75 76 0.35078 75 77 0.61042 3 Singlet-A 5.5641 222.83 0.0200 0.000 71 76 0.10927 72 76 0.14922 73 76 -0.12869 74 76 0.55101 74 77 -0.25207 75 78 0.14070 4 Singlet-A 5.5760 222.35 0.0210 0.000 74 76 -0.13622 75 78 0.57185 75 79 0.22629 75 80 0.27564 5 Singlet-A 5.8574 211.67 0.2231 0.000 70 76 0.10325 71 76 -0.14876 72 76 -0.14936 72 77 0.13971 73 76 0.21077 73 77 -0.13348 74 76 0.39375 74 77 0.38361 6 Singlet-A 5.9192 209.46 0.0681 0.000 75 78 -0.35573 75 79 0.27857 75 80 0.45343 75 82 -0.13497 75 83 0.10445 7 Singlet-A 5.9307 209.06 0.1209 0.000 70 76 -0.13536 71 76 0.12944 71 77 -0.13716 72 76 0.29930 73 76 -0.18377 73 77 0.11889 74 77 0.46942 75 79 0.11432 8 Singlet-A 6.0468 205.04 0.2084 0.000 75 79 0.38869 75 80 -0.38326 75 81 -0.36031 75 82 -0.14507 9 Singlet-A 6.0731 204.15 0.0173 0.000 75 79 0.23043 75 80 -0.12762 75 81 0.42875 75 82 -0.13869 75 83 0.28392 75 84 -0.35070 10 Singlet-A 6.1175 202.67 0.0047 0.000 71 76 -0.19299 71 77 -0.16617 72 76 0.36249 72 77 0.44547 72 79 -0.12786 PT34034.500S 2024-10-10T09:47:38.000 -19.17365 -19.11763 -10.30970 -10.26108 -10.19813 -10.18624 -10.18543 -10.18386 -10.18278 -10.17665 -10.17534 -10.17053 -10.16600 -10.16082 -10.15951 -10.15763 -10.15598 -10.15574 -10.15484 -10.15484 -1.11211 -1.02767 -0.88375 -0.83684 -0.80592 -0.78989 -0.75416 -0.73996 -0.72254 -0.69615 -0.68872 -0.68645 -0.68408 -0.64343 -0.61375 -0.56900 -0.55085 -0.54318 -0.53568 -0.52946 -0.49889 -0.49746 -0.49453 -0.47230 -0.46651 -0.45265 -0.44545 -0.43386 -0.42926 -0.42600 -0.42326 -0.41081 -0.40558 -0.39711 -0.39108 -0.38350 -0.37927 -0.37877 -0.37751 -0.37152 -0.36865 -0.36541 -0.36231 -0.35133 -0.34653 -0.33462 -0.32795 -0.31998 -0.31737 -0.30469 -0.29251 -0.28351 -0.27965 -0.24971 -0.22655 -0.01550 -0.01220 0.00317 0.01169 0.01325 0.01671 0.01998 0.02155 0.02713 0.03088 0.03713 0.03946 0.04026 0.04322 0.04694 0.05046 0.05186 0.05609 0.05654 0.06279 0.06598 0.06636 0.07225 0.07480 0.07677 0.08048 0.08464 0.08579 0.09000 0.09178 0.09480 0.10008 0.10431 0.10611 0.11203 0.11555 0.11696 0.12082 0.12344 0.12597 0.12934 0.13344 0.13420 0.13751 0.14032 0.14144 0.14475 0.15201 0.15258 0.15866 0.16058 0.16479 0.16588 0.16934 0.17405 0.17609 0.18102 0.18328 0.18504 0.18738 0.19011 0.19398 0.19505 0.19780 0.20162 0.20278 0.20441 0.20821 0.21132 0.21636 0.21905 0.22387 0.22501 0.22769 0.22932 0.23329 0.23507 0.23905 0.24084 0.24388 0.24578 0.24796 0.24838 0.24959 0.25513 0.25675 0.26150 0.26340 0.26673 0.27036 0.27231 0.27423 0.27778 0.28032 0.28386 0.28686 0.29001 0.29309 0.29556 0.29946 0.30305 0.30764 0.31162 0.31340 0.31541 0.32176 0.32533 0.32937 0.33490 0.34494 0.34859 0.35252 0.35692 0.36190 0.36879 0.37371 0.37691 0.38223 0.38840 0.39313 0.40605 0.41266 0.42055 0.42513 0.42819 0.42933 0.43653 0.44502 0.45248 0.45741 0.46233 0.46603 0.47238 0.48318 0.48523 0.49475 0.50760 0.51647 0.51809 0.52651 0.53444 0.53540 0.54398 0.54858 0.56384 0.56870 0.57367 0.57886 0.58741 0.59279 0.59747 0.60162 0.61077 0.61594 0.61877 0.62445 0.62871 0.62926 0.63421 0.64017 0.64271 0.65465 0.65983 0.66336 0.66620 0.66874 0.67336 0.67702 0.67991 0.68418 0.68612 0.69326 0.69584 0.69742 0.69950 0.70626 0.70877 0.71232 0.71592 0.71737 0.72424 0.72634 0.73021 0.73383 0.73913 0.74150 0.74501 0.74985 0.75420 0.75669 0.76512 0.76752 0.77140 0.77938 0.78739 0.79635 0.79897 0.79981 0.80816 0.81728 0.82152 0.82514 0.84270 0.84649 0.85914 0.88011 0.88790 0.90034 0.91027 0.91420 0.92204 0.93361 0.94351 0.95608 0.96841 0.98327 0.99208 1.00070 1.00509 1.01014 1.02505 1.03458 1.03755 1.04486 1.07854 1.08752 1.09645 1.10209 1.10953 1.12808 1.14508 1.14820 1.15501 1.17501 1.18363 1.19183 1.20770 1.22911 1.23557 1.24826 1.25654 1.26777 1.27560 1.28836 1.29976 1.31427 1.32895 1.33578 1.34438 1.35600 1.37279 1.38056 1.39644 1.40194 1.41791 1.42299 1.43545 1.44066 1.45312 1.45850 1.46589 1.47165 1.47314 1.47482 1.48211 1.48644 1.49774 1.50324 1.50798 1.50976 1.51612 1.52524 1.52956 1.54354 1.55135 1.56502 1.56962 1.57796 1.58170 1.58531 1.58872 1.59425 1.59930 1.60503 1.61447 1.61848 1.62573 1.62844 1.63693 1.63860 1.64870 1.65258 1.65979 1.67077 1.68424 1.69237 1.69742 1.70648 1.71066 1.71646 1.72179 1.73075 1.73170 1.73927 1.75065 1.75445 1.76070 1.76820 1.76961 1.78055 1.78667 1.79150 1.80006 1.81472 1.81845 1.82751 1.83398 1.84572 1.85636 1.86447 1.86931 1.88839 1.89525 1.90680 1.90912 1.91702 1.93261 1.95181 1.96270 1.96854 1.98193 1.98666 2.00791 2.01465 2.02484 2.04029 2.05001 2.05341 2.06327 2.07213 2.08005 2.08451 2.10027 2.10957 2.12184 2.13519 2.13774 2.14791 2.14962 2.17024 2.17902 2.18421 2.19031 2.20800 2.21985 2.23766 2.24213 2.27306 2.28842 2.31564 2.32723 2.34766 2.35217 2.35614 2.37307 2.38974 2.42243 2.42621 2.43425 2.44061 2.45075 2.46368 2.46744 2.47143 2.48006 2.48137 2.49651 2.51145 2.51616 2.52124 2.53063 2.53458 2.54133 2.55007 2.55218 2.55525 2.55876 2.56778 2.56920 2.57917 2.58519 2.60044 2.61638 2.61767 2.62021 2.62982 2.63589 2.63821 2.64767 2.65755 2.66469 2.66792 2.67518 2.68664 2.69253 2.69981 2.70752 2.72110 2.73058 2.74443 2.75759 2.76156 2.76567 2.77273 2.77809 2.80041 2.80697 2.82841 2.84065 2.86022 2.86286 2.86601 2.87923 2.88573 2.89733 2.91100 2.91583 2.93429 2.95173 2.96781 2.97677 2.98201 2.98947 3.00683 3.01298 3.03658 3.04840 3.05946 3.06572 3.08026 3.09193 3.10200 3.11178 3.12930 3.13519 3.16214 3.17270 3.18671 3.21628 3.22182 3.24345 3.27815 3.30075 3.31483 3.33460 3.36093 3.37582 3.40854 3.43239 3.46361 3.58435 3.58590 3.63801 3.66090 3.68223 3.70340 3.71003 3.76829 3.80325 3.81119 3.81481 3.81893 3.82328 3.82869 3.83462 3.84049 3.84388 3.85328 3.85625 3.89449 3.92468 4.03682 4.08231 4.10154 4.15241 4.19648 4.22778 4.27765 4.28951 4.31757 4.40711 4.45906 4.56671 4.59872 5.12221 5.13166 5.29766 5.38448 5.65518 5.90433 23.55613 23.69670 23.71651 23.80886 23.84354 23.87709 23.89487 23.90305 23.93990 23.97670 23.97856 23.99195 23.99535 24.00194 24.01577 24.24929 24.26862 25.13285 49.93572 50.02598 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 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 H H H H H H H 0.102374 -0.321166 0.254396 0.583260 -0.017721 -0.598460 -0.573093 -0.173454 -0.638541 0.175049 -0.768453 -0.643863 -0.245217 0.850932 0.191164 -0.749304 -0.367792 -0.294484 -0.356258 -0.584663 0.165848 0.186035 0.160130 0.155672 0.159160 0.161359 0.159753 0.149042 0.129249 0.160418 0.161289 0.149944 0.148085 0.157788 0.156190 0.211179 0.153718 0.170029 0.173338 0.148765 0.143404 0.164894 0.202438 0.148607 0.150521 0.148437 -0.00000 0.2673 -0.6133 1.9404 2.0525 -107.3550 -118.2087 -122.6273 0.4025 -1.2829 -0.0894 8.7087 -2.1451 -6.5636 0.4025 -1.2829 -0.0894 19.5109 31.5199 0.4764 -33.0289 0.3847 -8.0944 5.2291 -1.6910 9.1247 -4.4267 -9055.4296 -1492.4083 -1120.1504 67.6647 -127.2827 -179.5292 58.2101 5.1281 -5.1867 -1695.6499 -1691.0005 -478.2335 43.3011 -35.0254 20.0202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Empenthrin_EZ CONF113 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2125103 RMSD=7.420e-09 PG=C01 [X(C18H26O2)] 0 -0.9096790815 -1.0023462562 -0.3061677006 0 -0.0472961744 0.3157689634 1.3169165065 0 1.9108872779 1.052384002 -1.0785689405 0 2.6172582733 0.2102777263 -0.0415610045 0 1.2759718354 -0.2649799131 -0.6064610028 0 1.3154555294 2.3748293539 -0.6357207622 0 2.4042769071 1.0707071272 -2.5131097998 0 3.8431124278 -0.5696343345 -0.3221370048 0 0.0789433522 -0.2628062682 0.2548431999 0 4.8953116227 -0.7386573693 0.4948645554 0 5.0212635342 -0.1524584187 1.8768894084 0 6.0799417324 -1.5673135767 0.065686288 0 -2.2109259555 -1.0100894708 0.3761831972 0 -3.016308179 0.2184761447 -0.0181064302 0 -2.8566683148 -2.2647682036 -0.0040684297 0 -3.2358260327 0.3988214758 -1.4955945054 0 -3.4404408911 1.0341521965 0.9545969637 0 -4.2628985528 2.2825680031 0.8253792598 0 -3.4221932956 -3.2833896795 -0.3013863937 0 -5.6183039341 2.150385994 1.5387852197 0 2.526352649 0.6073527607 0.9626614045 0 1.2992168621 -1.0687011575 -1.3321765888 0 2.0611268839 3.1681055705 -0.7533225704 0 0.4492683846 2.6348121484 -1.2538882133 0 0.9976224769 2.360764281 0.4069315706 0 1.598651797 1.3893043376 -3.1824654019 0 3.229572801 1.7830789422 -2.6187938724 0 2.7547071517 0.0950865955 -2.8536107474 0 3.8823908862 -1.0522563302 -1.2953818612 0 5.1550915938 -0.9512759358 2.6164728397 0 5.9147122175 0.4806602431 1.939583689 0 4.1632908227 0.4472537797 2.1815868512 0 5.9555005282 -1.9760809474 -0.9401184943 0 6.9994420577 -0.9691588912 0.0817192636 0 6.2407126154 -2.4028824516 0.7582168862 0 -2.031299395 -1.0109101741 1.4527194911 0 -3.8636675778 1.2604523797 -1.7195973796 0 -2.2791397382 0.5325605167 -2.0115827639 0 -3.7094311017 -0.4883453622 -1.9294611041 0 -3.1817618127 0.7711753779 1.9796784605 0 -4.4226501798 2.550985014 -0.2210264475 0 -3.7044863914 3.1107607173 1.2802714744 0 -3.9203862568 -4.189046247 -0.5643074275 0 -5.4852298013 1.9025090921 2.5967608116 0 -6.1817036074 3.0866069848 1.481191221 0 -6.2233540986 1.3606187219 1.0829473756 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9097,-1.0023,-.3062;-.0473,.3158,1.3169;1.9109,1.0524,-1.0786;2.6173,.2103,-.0416;1.276,-.265,-.6065;1.3155,2.3748,-.6357;2.4043,1.0707,-2.5131;3.8431,-.5696,-.3221;.0789,-.2628,.2548;4.8953,-.7387,.4949;5.0213,-.1525,1.8769;6.0799,-1.5673,.0657;-2.2109,-1.0101,.3762;-3.0163,.2185,-.0181;-2.8567,-2.2648,-.0041;-3.2358,.3988,-1.4956;-3.4404,1.0342,.9546;-4.2629,2.2826,.8254;-3.4222,-3.2834,-.3014;-5.6183,2.1504,1.5388;2.5264,.6074,.9627;1.2992,-1.0687,-1.3322;2.0611,3.1681,-.7533;.4493,2.6348,-1.2539;.9976,2.3608,.4069;1.5987,1.3893,-3.1825;3.2296,1.7831,-2.6188;2.7547,.0951,-2.8536;3.8824,-1.0523,-1.2954;5.1551,-.9513,2.6165;5.9147,.4807,1.9396;4.1633,.4473,2.1816;5.9555,-1.9761,-.9401;6.9994,-.9692,.0817;6.2407,-2.4029,.7582;-2.0313,-1.0109,1.4527;-3.8637,1.2605,-1.7196;-2.2791,.5326,-2.0116;-3.7094,-.4883,-1.9295;-3.1818,.7712,1.9797;-4.4226,2.551,-.221;-3.7045,3.1108,1.2803;-3.9204,-4.189,-.5643;-5.4852,1.9025,2.5968;-6.1817,3.0866,1.4812;-6.2234,1.3606,1.0829; 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 Empenthrin_EZ CONF113 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 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 1134 A 1014 A 1014 1446 1134 75 75 1521.6741397583 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 -0.0432533105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.261755 0.000000 3.574089 3.180477 0.000000 3.738952 2.992731 1.511122 0.000000 2.326146 2.405762 1.536701 1.531023 0.000000 4.057727 3.147954 1.516415 2.594802 2.640267 0.000000 4.488925 4.609690 1.517128 2.625691 2.586975 2.531967 0.000000 4.772475 4.313434 2.633748 1.479765 2.600743 3.893231 3.092140 0.000000 1.356107 1.216012 2.619873 2.598982 1.474696 3.046176 3.853180 3.820474 0.000000 5.865927 5.120250 3.819727 2.525422 3.812730 4.877232 4.304296 1.342827 4.845766 0.000000 6.376843 5.120850 4.456548 3.096978 4.495209 5.141343 5.255173 2.529386 5.202859 1.506481 0.000000 7.022269 6.531051 5.055012 3.893778 5.022547 6.223567 5.207673 2.479753 6.144062 1.508050 2.530429 0.000000 1.469322 2.706321 4.833161 4.997516 3.698545 4.991692 5.829050 6.110076 2.411775 7.112410 7.435874 8.315371 0.000000 2.451790 3.256806 5.108546 5.633621 4.359307 4.878061 6.027776 6.911237 3.144315 7.985798 8.266266 9.270266 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6.732450 5.509908 5.309694 3.854212 5.089781 6.031794 6.161819 3.240736 5.640795 2.148002 1.096815 2.782330 7.699388 8.664935 8.531166 9.441364 8.977023 10.117524 9.355345 11.262671 3.474865 5.520271 6.156090 7.069971 5.756408 7.194044 6.212273 6.064531 4.114921 0.000000 7.335872 5.996703 5.046457 3.856325 5.343803 5.601181 5.700683 3.241917 6.119419 2.147819 1.096823 2.780825 8.407886 9.146825 9.394268 9.774431 9.423133 10.395772 10.313478 11.660149 3.528655 5.865811 5.415185 6.686532 5.482845 6.759393 5.448401 5.754043 4.116451 1.756600 0.000000 5.833120 4.300463 4.008506 2.718227 4.076408 4.445552 5.052029 2.721251 4.571479 2.187984 1.090235 3.494148 6.783360 7.512498 7.836580 8.262623 7.724422 8.729739 8.810359 9.949545 2.047188 4.779913 4.520600 5.511975 4.102728 6.019791 5.069508 5.240357 3.796939 1.768807 1.768377 0.000000 6.962811 6.810312 5.054668 4.090407 4.993714 6.368131 4.936437 2.611930 6.236759 2.171266 3.483379 1.092804 8.328044 9.282216 8.866445 9.509427 10.046649 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4.651476 6.357870 7.215287 6.532501 6.521158 7.280254 8.099439 6.405501 8.393224 9.134313 8.417013 0.000000 3.980463 4.967649 5.813750 6.776509 5.475574 5.407397 6.320822 8.043418 4.665074 9.253107 9.688810 10.490894 3.504171 2.167672 4.047748 1.089390 2.716919 2.771464 4.780452 3.806283 6.960848 5.677185 6.298890 4.550513 5.418944 5.656281 7.169083 6.815200 8.095060 10.248476 10.469689 8.961729 10.368163 11.234904 11.029872 4.310482 0.000000 2.672041 4.013357 4.324009 5.287681 3.905030 4.267091 4.740836 6.446009 3.365984 7.705260 8.299720 8.865594 2.843563 2.148491 3.491232 1.095161 3.224661 3.878940 4.335069 5.135415 5.651945 3.978727 5.231370 3.526723 4.464159 4.140319 5.681410 5.122500 6.402269 8.881918 9.096902 7.687318 8.674711 9.629598 9.427433 3.800673 1.767996 0.000000 3.276872 4.959516 5.889469 6.639220 5.162796 5.926299 6.336301 7.722112 4.378794 8.943244 9.530276 10.048712 2.798880 2.152508 2.754999 1.095266 3.272330 3.946319 3.247369 4.757671 6.960598 5.077412 6.931975 5.244549 5.977668 5.768131 7.333780 6.555877 7.639098 9.972943 10.417899 8.930611 9.828686 10.906695 10.483054 3.811607 1.768085 1.759183 0.000000 3.678700 3.235973 5.947019 6.166737 5.256722 5.443986 7.174865 7.512988 3.830975 8.350053 8.255501 9.742230 2.585851 2.079422 3.641139 3.495582 1.089433 2.187595 4.658386 2.834316 5.800322 5.867938 6.379847 5.207060 4.739998 7.062731 7.954565 7.685014 7.997073 8.536713 9.101200 7.354964 9.978086 10.501806 10.017467 2.185653 3.793287 4.099004 4.140797 0.000000 4.997437 5.148318 6.564669 7.421013 6.368085 5.755767 7.351993 8.835798 5.329936 9.907505 10.044768 11.284814 4.234340 2.731222 5.068614 2.768553 2.155831 1.092032 5.920076 2.164949 7.312145 6.861235 6.534795 4.980906 5.459842 6.809971 8.055773 8.029720 9.116540 10.585385 10.761763 9.160601 11.345370 11.956055 11.798603 4.605115 2.055152 3.445978 3.558786 3.090409 0.000000 5.219711 4.603082 6.429111 7.079866 6.305581 5.423324 7.474527 8.548641 5.171731 9.454703 9.335056 10.913049 4.475433 3.244177 5.591479 3.908924 2.118511 1.097567 6.592912 2.156814 6.722446 7.023520 6.114008 4.888985 4.840976 7.141618 8.065149 8.240416 9.029142 9.837566 9.994053 8.355152 11.140980 11.517654 11.383312 4.451681 3.528200 4.417582 4.822445 2.497213 1.755848 0.000000 4.391589 6.231628 7.857532 7.897348 6.511698 8.396642 8.453650 8.569172 5.664010 9.525941 10.109727 10.357458 3.729952 4.532322 2.268967 4.731221 5.460698 6.627996 1.066554 6.891613 8.179090 6.129473 9.483771 8.132309 8.248038 8.272396 9.539869 8.255397 8.441401 10.147158 11.171606 9.714991 10.127763 11.402968 10.401316 4.211603 5.570902 5.204024 3.950106 5.623276 6.767432 7.532348 0.000000 6.148239 5.807484 8.302609 8.687618 7.789255 7.544624 9.436471 10.082134 6.413516 10.915556 10.729749 12.336904 4.912765 3.971029 5.571342 4.905942 2.762591 2.185482 6.288793 1.094744 8.278476 8.384113 8.352981 7.112105 6.858041 9.156649 10.156971 10.043400 10.565592 11.016393 11.507051 9.766478 12.587426 13.055227 12.625940 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8369,1.1873,.3222;-.1857,-.2634,-1.2862;1.7869,-1.1265,1.0545;2.5313,-.3954,-.0386;1.2718,.2349,.5618;1.0396,-2.3924,.6824;2.3369,-1.152,2.4682;3.8421,.2603,.1658;.0451,.3314,-.251;4.87,.2929,-.6975;4.8754,-.3457,-2.062;6.1513,1.0059,-.3449;-2.1585,1.3101,-.3081;-3.0688,.1853,.1607;-2.6543,2.6366,.0529;-3.2421,.0747,1.6511;-3.6162,-.6112,-.7652;-4.5569,-1.7621,-.5598;-3.0983,3.7175,.3363;-5.9208,-1.5109,-1.2233;2.3569,-.8116,-1.0238;1.409,1.0538,1.2573;1.7037,-3.2553,.7983;.1785,-2.5411,1.343;.6805,-2.3774,-.3468;1.5321,-1.3637,3.1797;3.0879,-1.9432,2.5663;2.8005,-.2083,2.7601;3.9727,.766,1.1191;5.0591,.4115,-2.8339;5.6951,-1.0704,-2.1376;3.9477,-.8614,-2.3113;6.113,1.4564,.65;7.0025,.3146,-.3761;6.3676,1.7983,-1.0722;-2.0261,1.2588,-1.3903;-3.9454,-.7092,1.9299;-2.2831,-.1424,2.1333;-3.6025,1.0195,2.0718;-3.376,-.4085,-1.8083;-4.6985,-1.9798,.5009;-4.1071,-2.6578,-1.0069;-3.4885,4.678,.5866;-5.8084,-1.3111,-2.2938;-6.5749,-2.3808,-1.1106;-6.4209,-.6484,-.7721; 0.5682530 0.1426797 0.1336555 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= 1014 RedAO= T EigKep= 1.12D-06 NBF= 1014 NBsUse= 1013 1.00D-06 EigRej= 1.77D-07 NBFU= 1013 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= 1090 1090 1090 1090 1090 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.219431680716 -852.268379469416 -0.048947788700 -852.268418557818 -0.000039088402 -852.268556197358 -0.000137639539 -852.268575734077 -0.000019536719 -852.268579659994 -0.000003925917 -852.268579866995 -0.000000207001 -852.268579888956 -0.000000021961 -852.268579889759 -0.000000000802 -852.268579889789 -0.000000000030 -852.268579889757 0.000000000032 -852.268579889753 0.000000000004 -852.268579890 12 8.480389108841e+02 -5.024947547405e+03 1.803007426390e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412985838 LenY= 1411698748 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. PT27288S 2024-10-10T11:40:25.000 -19.17295 -19.11588 -10.30639 -10.25918 -10.19718 -10.18509 -10.18478 -10.18266 -10.18158 -10.17637 -10.17478 -10.16937 -10.16489 -10.15998 -10.15832 -10.15649 -10.15485 -10.15462 -10.15375 -10.15365 -1.10820 -1.02395 -0.88214 -0.83507 -0.80491 -0.78839 -0.75275 -0.73900 -0.72096 -0.69516 -0.68799 -0.68581 -0.68311 -0.64211 -0.61277 -0.56772 -0.54950 -0.54217 -0.53478 -0.52840 -0.49790 -0.49605 -0.49328 -0.47106 -0.46562 -0.45181 -0.44454 -0.43326 -0.42903 -0.42542 -0.42287 -0.41019 -0.40517 -0.39655 -0.39055 -0.38304 -0.37883 -0.37857 -0.37696 -0.37107 -0.36818 -0.36474 -0.36170 -0.35082 -0.34606 -0.33424 -0.32744 -0.31968 -0.31671 -0.30413 -0.29189 -0.28285 -0.27927 -0.24943 -0.22657 -0.01494 -0.01188 0.00197 0.01073 0.01254 0.01610 0.01890 0.02023 0.02606 0.02990 0.03614 0.03820 0.03921 0.04205 0.04568 0.04925 0.05071 0.05493 0.05510 0.06140 0.06449 0.06475 0.07095 0.07307 0.07521 0.07888 0.08265 0.08387 0.08812 0.08995 0.09300 0.09803 0.10260 0.10411 0.10953 0.11338 0.11480 0.11825 0.12106 0.12350 0.12716 0.13056 0.13153 0.13473 0.13787 0.13856 0.14178 0.14850 0.14958 0.15595 0.15763 0.16136 0.16284 0.16628 0.17076 0.17211 0.17648 0.17834 0.18097 0.18283 0.18616 0.18784 0.19006 0.19223 0.19649 0.19797 0.19954 0.20266 0.20516 0.20999 0.21248 0.21567 0.21739 0.22140 0.22361 0.22581 0.22768 0.22993 0.23345 0.23625 0.23743 0.23878 0.24019 0.24113 0.24604 0.24821 0.25179 0.25593 0.25810 0.26183 0.26268 0.26567 0.26765 0.27263 0.27332 0.27707 0.28095 0.28227 0.28582 0.28624 0.29079 0.29574 0.29827 0.29972 0.30164 0.30666 0.30927 0.31308 0.31340 0.32432 0.32711 0.33428 0.33628 0.34069 0.34452 0.34700 0.35180 0.35267 0.35395 0.35785 0.36330 0.36565 0.36833 0.37084 0.37703 0.38362 0.38617 0.38834 0.39073 0.39342 0.39733 0.39964 0.40933 0.41311 0.41501 0.41724 0.42343 0.42569 0.42796 0.43110 0.43552 0.43914 0.44338 0.45262 0.45549 0.45851 0.45961 0.46392 0.46693 0.46917 0.47399 0.47552 0.48289 0.48828 0.48959 0.49800 0.50043 0.50364 0.50786 0.51282 0.51766 0.52118 0.53066 0.53587 0.53879 0.53994 0.54723 0.54856 0.55099 0.55279 0.56027 0.56165 0.56535 0.56784 0.56969 0.57292 0.57615 0.57983 0.58139 0.58335 0.58714 0.58939 0.59058 0.59386 0.60294 0.60510 0.60770 0.60897 0.61194 0.61666 0.62067 0.62271 0.62568 0.63115 0.63279 0.63572 0.64240 0.64485 0.65024 0.65247 0.65802 0.65896 0.66504 0.66616 0.66913 0.67008 0.67389 0.68030 0.68377 0.68668 0.69310 0.69551 0.70237 0.70806 0.71017 0.71498 0.71784 0.72174 0.72416 0.72656 0.72857 0.73332 0.73662 0.74383 0.74937 0.75088 0.75651 0.75862 0.76230 0.76534 0.77457 0.77718 0.77892 0.79038 0.79691 0.80046 0.80115 0.81155 0.81828 0.82830 0.83036 0.83678 0.84660 0.85197 0.85340 0.86062 0.87024 0.87055 0.87271 0.87693 0.88392 0.88927 0.89210 0.90062 0.90224 0.90500 0.91411 0.91976 0.92400 0.92830 0.93528 0.94423 0.94746 0.95382 0.96560 0.96906 0.97735 0.98191 0.98688 0.99820 0.99929 1.00417 1.00743 1.01220 1.02110 1.02486 1.03401 1.03903 1.04857 1.05300 1.05567 1.06231 1.07367 1.07673 1.08130 1.08879 1.08986 1.09693 1.10017 1.10666 1.11353 1.11703 1.12161 1.12427 1.12766 1.13035 1.13760 1.13919 1.14155 1.14687 1.14968 1.15306 1.15799 1.16158 1.16524 1.16846 1.16912 1.17819 1.18338 1.19030 1.19174 1.19745 1.20222 1.20460 1.20916 1.21856 1.21882 1.23139 1.23277 1.23867 1.24516 1.24816 1.25099 1.25656 1.26158 1.26323 1.26883 1.27369 1.27726 1.27859 1.28647 1.28951 1.29544 1.30287 1.30405 1.30749 1.30969 1.31896 1.32537 1.33010 1.33623 1.33705 1.34567 1.34946 1.35060 1.36065 1.36205 1.37045 1.37304 1.38160 1.38205 1.38540 1.38980 1.39453 1.39914 1.40126 1.40468 1.41470 1.42541 1.43227 1.43433 1.43685 1.44254 1.44809 1.45216 1.45606 1.46084 1.46204 1.46579 1.47408 1.47654 1.48017 1.48584 1.49228 1.49307 1.50053 1.50777 1.52050 1.52541 1.53002 1.53465 1.54184 1.54587 1.55064 1.55782 1.56389 1.56927 1.57543 1.58278 1.58807 1.59373 1.59782 1.60311 1.61191 1.61529 1.61714 1.63347 1.63864 1.64869 1.65017 1.65543 1.66776 1.66994 1.67618 1.68420 1.69082 1.69592 1.70577 1.72013 1.72432 1.73101 1.74215 1.74946 1.75341 1.75976 1.76347 1.77348 1.78238 1.79412 1.80515 1.81536 1.82578 1.84012 1.84293 1.85163 1.86173 1.86705 1.87546 1.88271 1.89644 1.90487 1.91144 1.92372 1.92925 1.93352 1.93366 1.95325 1.95916 1.96735 1.98035 1.98345 1.98708 1.99420 1.99707 2.01488 2.01723 2.02767 2.03290 2.04238 2.04711 2.05955 2.06840 2.07413 2.08177 2.08999 2.10026 2.10257 2.12208 2.12787 2.13960 2.15188 2.15619 2.16153 2.16809 2.18077 2.18527 2.19331 2.20944 2.22420 2.22750 2.24076 2.24921 2.26019 2.27040 2.27564 2.29184 2.29909 2.31026 2.31899 2.33021 2.34654 2.35000 2.37697 2.38546 2.39917 2.40417 2.41041 2.42374 2.43682 2.44221 2.46721 2.48274 2.49075 2.51875 2.54615 2.55584 2.56786 2.58093 2.59751 2.62039 2.63333 2.65318 2.66778 2.67768 2.69040 2.70088 2.70669 2.71808 2.73864 2.77159 2.77324 2.78010 2.78645 2.80418 2.80926 2.81549 2.82300 2.82680 2.82883 2.83758 2.84507 2.84966 2.85044 2.86975 2.87571 2.88649 2.89040 2.89609 2.90189 2.91658 2.91944 2.92304 2.92537 2.93801 2.93998 2.95158 2.96641 2.96724 2.97469 2.97900 2.98296 2.98719 2.99019 3.00494 3.00761 3.01531 3.01772 3.02017 3.02801 3.03450 3.03493 3.04719 3.04892 3.05847 3.06148 3.06629 3.07115 3.08165 3.08801 3.09891 3.10866 3.11680 3.12989 3.13193 3.13639 3.13827 3.14994 3.15910 3.16220 3.16739 3.17446 3.17895 3.19056 3.19780 3.20653 3.21153 3.21536 3.22954 3.23220 3.23847 3.25035 3.25149 3.25980 3.26301 3.26691 3.27305 3.27397 3.27956 3.29012 3.29273 3.30126 3.30426 3.30942 3.31716 3.32874 3.33455 3.34081 3.34239 3.34704 3.35769 3.36523 3.36609 3.37465 3.37874 3.38195 3.39193 3.41175 3.41600 3.42275 3.43181 3.43422 3.44746 3.46108 3.47900 3.50307 3.50643 3.52547 3.53040 3.54837 3.55356 3.57302 3.57716 3.58956 3.60125 3.62449 3.62999 3.63566 3.64217 3.64706 3.65616 3.66817 3.68028 3.68459 3.68928 3.69684 3.70457 3.70976 3.72128 3.72560 3.73866 3.75006 3.76013 3.77480 3.78733 3.79483 3.80406 3.80518 3.82528 3.83064 3.84599 3.85422 3.86636 3.86737 3.87128 3.90071 3.90413 3.91156 3.91653 3.93136 3.93732 3.94995 3.96124 3.97503 3.97884 3.99210 4.00502 4.00953 4.02297 4.03418 4.04491 4.05930 4.07547 4.08067 4.08400 4.10639 4.13438 4.16092 4.16405 4.17192 4.20599 4.21096 4.23015 4.24967 4.25924 4.27444 4.28565 4.29324 4.30518 4.31143 4.32152 4.32848 4.33495 4.33971 4.34555 4.35510 4.35994 4.36175 4.36703 4.36999 4.37929 4.38116 4.38555 4.39374 4.39613 4.40366 4.40511 4.41947 4.42430 4.43543 4.43628 4.43708 4.44827 4.45343 4.46332 4.46902 4.47491 4.48747 4.50103 4.50476 4.50762 4.52525 4.52893 4.54398 4.54861 4.56497 4.56638 4.57026 4.57559 4.58786 4.59082 4.60026 4.60788 4.61463 4.62241 4.63614 4.65144 4.65959 4.66452 4.66666 4.68123 4.68675 4.69174 4.70172 4.71031 4.73113 4.73760 4.75821 4.77456 4.78512 4.79466 4.79811 4.80657 4.81337 4.84701 4.86549 4.88534 4.89315 4.91776 4.95686 4.98780 5.04704 5.08589 5.10877 5.11912 5.17232 5.18798 5.22831 5.29722 5.31732 5.33414 5.34918 5.39645 5.42614 5.45022 5.46750 5.48780 5.51482 5.53993 5.55439 5.55918 5.60611 5.60951 5.63720 5.66672 5.69290 5.71268 5.72626 5.74269 5.75070 5.76482 5.77088 5.78099 5.79308 5.79743 5.80741 5.81833 5.81995 5.82378 5.82631 5.84331 5.84800 5.86165 5.87034 5.88969 5.89641 5.91779 5.98788 6.01154 6.07841 6.12834 6.14448 6.17679 6.32993 6.35663 6.46879 6.61175 6.94952 7.01177 7.02760 7.08292 7.14030 7.14090 7.14827 7.16316 7.19310 7.19890 7.22310 7.23478 7.23576 7.24512 7.27892 7.29243 7.30528 7.30865 7.31142 7.33246 7.35454 7.35572 7.36749 7.39060 7.40692 7.41081 7.41858 7.42953 7.43802 7.44143 7.45750 7.46103 7.47104 7.48557 7.50622 7.50747 7.52595 7.57212 7.58481 7.60274 7.63847 7.64694 7.66806 7.67468 7.71710 7.72350 7.72848 7.74311 7.76686 7.77730 7.79042 7.80720 7.82026 7.83945 7.86262 7.93219 7.94912 7.96611 7.98867 7.99941 8.02584 8.05330 8.06220 8.06702 8.09569 8.10104 8.10684 8.11443 8.12199 8.13580 8.15137 8.16454 8.16545 8.19451 8.24186 8.28435 8.29463 8.32205 8.41019 8.42675 8.45249 8.49988 8.54093 8.59001 8.60963 8.63163 8.67775 8.71295 8.73757 8.75876 8.84355 9.04457 14.44334 14.45318 14.47327 14.50408 14.60468 14.70283 14.81154 14.98220 15.09635 15.23494 24.00713 24.23768 24.25848 24.33712 24.38272 24.44756 24.45353 24.49315 24.53176 24.55565 24.59525 24.67268 24.69132 24.76472 25.16195 25.72741 25.74677 27.03320 50.26489 50.50864 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 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 H H H H H H H -0.487788 -0.794786 0.327069 0.330429 -0.224064 -0.579952 -0.493998 -0.649163 0.442487 0.449739 -0.554748 -0.582621 0.252302 0.464788 -0.038382 -0.770349 -0.480306 -0.042780 -0.152006 -0.602758 0.147339 0.132894 0.147207 0.159525 0.168955 0.152830 0.151916 0.159065 0.147803 0.163268 0.164339 0.163624 0.139356 0.167003 0.165783 0.177213 0.152251 0.183447 0.170160 0.148636 0.133799 0.158411 0.256122 0.164486 0.150717 0.160740 -0.00000 0.2882 -0.5952 1.9701 2.0781 -107.6754 -118.0925 -122.5675 0.3799 -1.3795 -0.0294 8.4364 -1.9807 -6.4557 0.3799 -1.3795 -0.0294 18.6771 31.3067 0.2671 -32.4892 -0.2608 -7.8965 5.0777 -1.5995 9.0297 -4.6656 -9063.5359 -1494.6206 -1120.5904 62.5522 -128.2859 -177.0961 58.0489 4.6322 -4.8625 -1696.2456 -1692.4746 -478.0294 42.2159 -35.1960 20.1276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-10-10T00:00:00.000 0 Single Point Empenthrin_EZ CONF113 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.2685799 RMSD=1.327e-09 Dipole=0.1065791,0.2483568,-0.7716405 Quadrupole=6.1917107,-1.3271261,-4.8645846,-1.107069,0.5448444,0.0383201 PG=C01 [X(C18H26O2)] 0 -0.9096790815 -1.0023462562 -0.3061677006 0 -0.0472961744 0.3157689634 1.3169165065 0 1.9108872779 1.052384002 -1.0785689405 0 2.6172582733 0.2102777263 -0.0415610045 0 1.2759718354 -0.2649799131 -0.6064610028 0 1.3154555294 2.3748293539 -0.6357207622 0 2.4042769071 1.0707071272 -2.5131097998 0 3.8431124278 -0.5696343345 -0.3221370048 0 0.0789433522 -0.2628062682 0.2548431999 0 4.8953116227 -0.7386573693 0.4948645554 0 5.0212635342 -0.1524584187 1.8768894084 0 6.0799417324 -1.5673135767 0.065686288 0 -2.2109259555 -1.0100894708 0.3761831972 0 -3.016308179 0.2184761447 -0.0181064302 0 -2.8566683148 -2.2647682036 -0.0040684297 0 -3.2358260327 0.3988214758 -1.4955945054 0 -3.4404408911 1.0341521965 0.9545969637 0 -4.2628985528 2.2825680031 0.8253792598 0 -3.4221932956 -3.2833896795 -0.3013863937 0 -5.6183039341 2.150385994 1.5387852197 0 2.526352649 0.6073527607 0.9626614045 0 1.2992168621 -1.0687011575 -1.3321765888 0 2.0611268839 3.1681055705 -0.7533225704 0 0.4492683846 2.6348121484 -1.2538882133 0 0.9976224769 2.360764281 0.4069315706 0 1.598651797 1.3893043376 -3.1824654019 0 3.229572801 1.7830789422 -2.6187938724 0 2.7547071517 0.0950865955 -2.8536107474 0 3.8823908862 -1.0522563302 -1.2953818612 0 5.1550915938 -0.9512759358 2.6164728397 0 5.9147122175 0.4806602431 1.939583689 0 4.1632908227 0.4472537797 2.1815868512 0 5.9555005282 -1.9760809474 -0.9401184943 0 6.9994420577 -0.9691588912 0.0817192636 0 6.2407126154 -2.4028824516 0.7582168862 0 -2.031299395 -1.0109101741 1.4527194911 0 -3.8636675778 1.2604523797 -1.7195973796 0 -2.2791397382 0.5325605167 -2.0115827639 0 -3.7094311017 -0.4883453622 -1.9294611041 0 -3.1817618127 0.7711753779 1.9796784605 0 -4.4226501798 2.550985014 -0.2210264475 0 -3.7044863914 3.1107607173 1.2802714744 0 -3.9203862568 -4.189046247 -0.5643074275 0 -5.4852298013 1.9025090921 2.5967608116 0 -6.1817036074 3.0866069848 1.481191221 0 -6.2233540986 1.3606187219 1.0829473756