Gaussian 16 GINC-CIBELES21 ALCAMI Optimization Imiprothrin_RS CONF5 octanol EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9038,1.7766,-.9494;1.1566,.9715,1.1183;-1.5603,2.2712,2.0441;-1.7225,.8766,-2.2949;-1.3432,1.763,-.1933;-3.0511,.3923,-.4741;3.8857,-.1332,.1503;2.9049,-1.1597,-.2942;2.6654,.3176,-.632;5.1828,-.0439,-.6202;4.0549,.2009,1.6119;2.0259,-1.8987,.6449;1.5322,1.0283,-.0256;.8534,-2.4436,.3099;.0321,-3.1997,1.3081;.2552,-2.3288,-1.0577;-.2029,2.5576,-.5421;-1.9058,1.6769,1.0553;-2.0262,.9766,-1.1277;-3.0547,.7098,.9293;-3.9324,-.5841,-1.0595;-3.6579,-1.938,-.5813;-3.4339,-3.0435,-.168;3.1977,-1.7246,-1.1756;2.8478,.5865,-1.6657;5.0502,-.2864,-1.6757;5.6068,.9604,-.5601;5.9187,-.7398,-.212;4.3857,1.2342,1.7336;3.1559,.0712,2.207;4.8278,-.4405,2.0408;2.3786,-2.0186,1.6649;-.1779,-4.2148,.9599;.5261,-3.272,2.2774;-.9374,-2.7171,1.4611;.0196,-3.3163,-1.4634;-.6907,-1.7826,-1.0196;.9008,-1.8203,-1.7717;.0418,3.1961,.3065;-.4352,3.1859,-1.3987;-2.8758,-.1685,1.5575;-3.9895,1.1766,1.2487;-3.8295,-.5439,-2.1444;-4.9683,-.3197,-.8339;-3.2441,-4.0299,.1934; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476205/Gau-3967407.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476205/" 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 Imiprothrin_RS CONF5 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 -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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3447 1.4144 1.2054 1.2043 1.2102 1.433 1.3721 1.3993 1.3487 1.4388 1.4397 1.4877 1.518 1.5112 1.5089 1.5343 1.4835 1.087 1.4686 1.0836 1.091 1.0918 1.0921 1.0917 1.0859 1.0922 1.3356 1.0859 1.4975 1.4971 1.0934 1.0903 1.0938 1.0934 1.0929 1.0886 1.0898 1.0874 1.507 1.0945 1.0927 1.4618 1.0905 1.0927 1.2013 1.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 118.3676 125.6281 122.5137 111.8563 112.273 124.185 123.0063 117.0171 121.0714 114.1842 121.5673 112.6205 123.0418 115.0358 121.7704 111.341 114.4588 123.4528 115.4669 119.7032 115.0045 113.8072 112.0769 111.071 110.4954 107.7546 107.5723 107.6875 110.5811 114.3086 109.2484 107.6287 107.3134 107.4905 124.3776 117.2025 118.4046 122.1777 110.2579 127.5522 121.3494 123.2694 115.3723 111.2145 112.1863 110.8869 107.9735 106.4897 107.8463 110.845 110.6283 113.4542 106.1248 107.8402 107.6171 112.7384 111.8407 105.0336 108.2994 110.0089 108.8356 126.7673 127.1588 106.0654 124.6075 128.49 106.9011 102.7811 112.4836 112.4299 110.0214 110.7119 108.3454 112.3434 108.7724 109.4076 109.9921 109.5459 106.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 21 22 22 23 22 23 23 45 23 45 2 7 2 7 -1 -1 -2 -2 179.6078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5615 179.0325 180.2801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 2.4246 -178.7601 -69.245 53.0813 170.9724 115.5211 -8.7746 -127.6117 -65.0226 170.6817 51.8446 1.941 -179.065 -177.565 1.429 0.8915 -178.7142 -179.5846 0.8097 177.5219 -2.8927 5.7179 -174.6967 3.6257 -114.6581 122.702 175.5417 57.2579 -65.3819 105.4256 -16.5873 -132.6829 -65.5236 172.4636 56.368 145.1753 -2.9211 0.9515 -147.1449 -144.3278 3.9435 -3.9035 144.3678 32.8961 153.4877 -87.0653 -35.9755 84.6161 -155.937 -179.956 -59.3644 60.0826 -151.5004 -29.8606 90.6062 -78.13 43.5097 163.9765 62.8481 -175.5121 -55.0453 -0.5497 -141.7052 139.3424 -1.8131 155.0545 -26.3892 82.076 -99.3677 -56.6841 121.8722 154.0957 -27.1691 -136.2315 42.5036 5.358 -175.9068 178.7676 -2.3621 0.2274 179.0976 -123.4583 -2.4089 118.2463 57.5871 178.6365 -60.7083 125.6638 -116.8926 4.1608 -55.404 62.0396 -176.907 176.0609 -63.9377 55.7924 -2.9278 117.0735 -123.1964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 2059.5018358125 45 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= 638 RedAO= T EigKep= 1.32D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 19 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00254 0.00512 0.00623 0.00711 0.01024 0.01103 0.01162 0.01399 0.01443 0.01479 0.01624 0.01822 0.01910 0.01955 0.02082 0.02222 0.02441 0.02610 0.02860 0.03250 0.03483 0.03803 0.04094 0.04642 0.05054 0.05424 0.05567 0.05622 0.05802 0.05930 0.06041 0.06888 0.06986 0.07154 0.07220 0.07366 0.07416 0.07579 0.07718 0.08233 0.08411 0.08597 0.08956 0.09700 0.09826 0.10571 0.10747 0.11884 0.13103 0.14882 0.15681 0.15894 0.15987 0.16000 0.16000 0.16001 0.16002 0.16006 0.16018 0.16027 0.16033 0.16070 0.16087 0.16188 0.16313 0.17190 0.18111 0.19195 0.22459 0.23215 0.23754 0.24164 0.24672 0.24795 0.24970 0.25017 0.25128 0.25308 0.26050 0.26678 0.26861 0.30097 0.30932 0.31165 0.31380 0.31547 0.32702 0.33243 0.33589 0.34273 0.34403 0.34432 0.34451 0.34500 0.34519 0.34575 0.34594 0.34612 0.34639 0.34714 0.34725 0.34772 0.34800 0.34890 0.35006 0.35151 0.35204 0.35281 0.35365 0.35611 0.36261 0.36775 0.37664 0.37940 0.39257 0.40370 0.40863 0.43166 0.46772 0.48202 0.50826 0.54406 0.59443 0.97543 1.00267 1.02366 1.03440 1.06961 -2.51075133e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D95 D96 D97 D98 D99 2.58838 2.71013 2.29101 2.29233 2.30441 2.72695 2.61004 2.67616 2.56387 2.74583 2.75103 2.82938 2.89784 2.87037 2.86558 2.93564 2.81708 2.05509 2.77622 2.04543 2.06591 2.06914 2.06973 2.06855 2.05557 2.06960 2.53192 2.05489 2.84537 2.84357 2.07259 2.06498 2.07212 2.07187 2.06692 2.05956 2.05744 2.05441 2.86322 2.06824 2.06587 2.76883 2.06332 2.06830 2.27177 2.01489 2.05019 2.19017 2.14261 1.95027 1.95763 2.16232 2.15650 2.05067 2.09953 1.99757 2.10415 1.97491 2.14775 2.00695 2.13531 1.93057 1.99906 2.16117 2.02479 2.09041 2.00807 1.97655 1.95252 1.93184 1.92157 1.88743 1.88463 1.88378 1.92338 1.97286 1.90790 1.88427 1.88048 1.89246 2.18221 2.03135 2.06948 2.12553 1.91926 2.23809 2.12319 2.15344 2.00634 1.93363 1.95655 1.93015 1.89096 1.85862 1.89057 1.93028 1.91900 1.97861 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0.00001 0.00011 -0.00004 -0.00004 0.00002 0.00000 0.00005 0.00001 0.00003 0.00005 -0.00007 -0.00010 -0.00010 0.00002 -0.00001 -0.00002 -0.00001 0.00012 -0.00008 0.00004 -0.00019 -0.00008 -0.00011 -0.00000 0.00007 -0.00005 0.00004 -0.00008 0.00007 0.00006 0.00005 0.00010 0.00009 0.00008 0.00016 0.00019 0.00017 0.00012 0.00015 0.00013 -0.00003 -0.00003 0.00000 -0.00000 0.00004 0.00003 0.00006 0.00005 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00016 -0.00017 -0.00017 -0.00017 -0.00018 -0.00018 -0.00015 -0.00016 -0.00015 -0.00008 -0.00005 -0.00007 -0.00003 -0.00010 -0.00009 -0.00007 -0.00007 -0.00009 -0.00008 0.00004 0.00009 0.00008 0.00013 0.00005 0.00010 -0.00003 -0.00005 -0.00004 -0.00006 0.00034 0.00032 0.00035 0.00036 0.00034 0.00037 0.00012 0.00010 0.00010 0.00010 0.00008 0.00008 0.00006 0.00006 0.00006 -0.00006 -0.00007 -0.00006 0.00006 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00003 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0.00022 0.00026 0.00020 -0.00006 -0.00011 -0.00003 0.00008 0.00002 0.00011 0.00004 0.00014 -0.00009 0.00002 -0.00022 -0.00016 -0.00010 -0.00004 0.00011 0.00005 0.00000 -0.00006 -0.00004 -0.00003 -0.00002 0.00007 0.00008 0.00009 0.00047 0.00052 0.00050 0.00035 0.00040 0.00038 -0.00010 -0.00007 -0.00005 -0.00002 0.00005 0.00004 0.00006 0.00006 0.00010 0.00011 0.00012 0.00007 0.00008 0.00009 0.00005 0.00006 0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00005 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00006 0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00024 -0.00024 -0.00022 -0.00021 -0.00022 -0.00022 -0.00004 -0.00008 0.00000 -0.00004 0.00029 0.00027 0.00030 0.00033 0.00031 0.00034 0.00074 0.00072 0.00071 0.00070 0.00068 0.00067 0.00011 0.00012 0.00009 0.00001 0.00002 -0.00001 2.58844 2.71008 2.29099 2.29234 2.30441 2.72694 2.61003 2.67617 2.56388 2.74582 2.75100 2.82940 2.89780 2.87037 2.86558 2.93565 2.81706 2.05509 2.77621 2.04543 2.06592 2.06914 2.06973 2.06855 2.05558 2.06960 2.53192 2.05490 2.84536 2.84357 2.07259 2.06498 2.07212 2.07187 2.06692 2.05956 2.05745 2.05441 2.86322 2.06824 2.06587 2.76883 2.06332 2.06831 2.27178 2.01489 2.05019 2.19020 2.14257 1.95026 1.95763 2.16231 2.15653 2.05069 2.09951 1.99761 2.10415 1.97488 2.14776 2.00693 2.13536 1.93054 1.99906 2.16117 2.02475 2.09044 2.00802 1.97658 1.95252 1.93185 1.92156 1.88743 1.88462 1.88379 1.92339 1.97288 1.90791 1.88426 1.88047 1.89244 2.18223 2.03132 2.06948 2.12554 1.91925 2.23809 2.12320 2.15342 2.00635 1.93361 1.95655 1.93017 1.89096 1.85862 1.89057 1.93031 1.91898 1.97860 1.85043 1.89074 1.88985 1.96078 1.93848 1.82394 1.88192 1.91947 1.93990 2.21181 2.21839 1.85277 2.17192 2.24554 1.86570 1.79658 1.95872 1.95960 1.91642 1.92682 1.90362 1.96350 1.87775 1.90558 1.92366 1.91505 1.87591 3.12415 3.13998 3.12520 3.15177 0.01692 3.13360 -1.24270 0.86679 2.96003 2.00308 -0.13864 -2.25645 -1.15823 2.98323 0.86542 0.04502 -3.11761 -3.07871 0.04184 0.00160 -3.13414 3.12590 -0.00983 3.11871 -0.02907 0.09778 -3.05000 0.05220 -2.00717 2.12430 3.07360 1.01423 -1.13749 1.91958 -0.20240 -2.23317 -1.08783 3.07337 1.04260 2.51702 -0.06977 -0.01064 -2.59743 -2.51387 0.08381 -0.06406 2.53362 0.57329 2.67952 -1.52235 -0.63862 1.46761 -2.73426 -3.13992 -1.03369 1.04762 -2.68159 -0.57152 1.53803 -1.40875 0.70133 2.81087 1.04929 -3.12382 -1.01428 -0.01813 -2.46680 2.42121 -0.02746 2.55822 -0.60282 1.27869 -1.88234 -1.13593 1.98622 2.71805 -0.45050 -2.35303 0.76160 0.10721 -3.06134 3.11431 -0.05108 -0.00745 3.11035 -2.12739 -0.01267 2.09915 1.03612 -3.13235 -1.02053 2.12803 -2.11749 0.00054 -1.03590 1.00177 3.11979 3.06555 -1.12875 0.97070 -0.05489 2.03399 -2.14974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001366 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.255377e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3697 1.4341 1.2124 1.2131 1.2194 1.443 1.3812 1.4162 1.3567 1.453 1.4558 1.4972 1.5335 1.5189 1.5164 1.5535 1.4907 1.0875 1.4691 1.0824 1.0932 1.0949 1.0953 1.0946 1.0878 1.0952 1.3398 1.0874 1.5057 1.5048 1.0968 1.0927 1.0965 1.0964 1.0938 1.0899 1.0887 1.0871 1.5151 1.0945 1.0932 1.4652 1.0919 1.0945 1.2022 1.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 117.4673 125.4873 122.7623 111.742 112.1637 123.8918 123.5586 117.4947 120.294 114.4524 120.559 113.1538 123.057 114.9897 122.3441 110.6132 114.5378 123.8261 116.0118 119.7717 115.0539 113.2479 111.8709 110.6862 110.0977 108.1417 107.9812 107.9328 110.2017 113.0368 109.3148 107.9604 107.7433 108.4299 125.0312 116.3875 118.5722 121.7836 109.9652 128.233 121.6496 123.3832 114.9546 110.789 112.1021 110.5895 108.344 106.4909 108.3215 110.5969 109.9504 113.366 106.0231 108.3306 108.2806 112.3435 111.065 104.5029 107.8257 109.9776 111.1524 126.7271 127.1047 106.1558 124.4419 128.6599 106.8972 102.9363 112.2258 112.2759 109.8032 110.3984 109.0702 112.5026 107.5877 109.1785 110.2181 109.7239 107.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 21 22 23 22 23 45 23 2 7 2 -1 -1 -2 179.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9108 179.0626 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 0.9751 179.5475 -71.2144 49.6483 169.5855 114.7717 -7.9369 -129.2833 -66.3661 170.9253 49.5789 2.5776 -178.6338 -176.3923 2.3963 0.1041 -179.5637 179.1067 -0.5611 178.6828 -1.6681 5.6027 -174.7482 2.9931 -115.0004 121.7149 176.1002 58.1067 -65.1781 109.9567 -11.6264 -127.98 -62.3485 176.0684 59.7148 144.2207 -3.9931 -0.6067 -148.8206 -144.0369 4.7994 -3.6741 145.1622 32.8412 153.5188 -87.2311 -36.5944 84.0832 -156.6667 -179.9075 -59.2298 60.0203 -153.6444 -32.7461 88.1223 -80.7159 40.1825 161.0508 60.1175 -178.9842 -58.1158 -1.0386 -141.3356 138.7239 -1.5732 146.5713 -34.5402 73.2603 -107.8513 -65.086 113.8024 155.7469 -25.7981 -134.8061 43.6489 6.1555 -175.3895 178.4388 -2.9219 -0.4273 178.2119 -121.9069 -0.7413 120.2554 59.3464 -179.4881 -58.4913 121.8845 -121.3643 -0.0098 -59.3932 57.358 178.7125 175.6367 -64.6795 55.6119 -3.1459 116.5379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529224474 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 0 296.1928999999998 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2.694853 1.093235 3.487840 4.161622 4.125194 5.178044 6.580654 5.354388 6.139294 7.748189 7.259298 8.578274 9.031535 8.988934 9.122817 2.418875 2.406495 0.000000 4.830967 4.772127 7.793294 7.625261 7.062170 8.726914 2.163578 3.463068 3.026078 1.094941 2.791377 4.758139 4.124295 5.926648 7.225594 6.316957 6.093073 7.766952 7.724272 8.832067 9.732006 9.798841 10.002536 3.681331 3.026573 1.771861 0.000000 5.704698 5.263319 8.402071 8.187335 7.727430 9.080370 2.156400 3.062672 3.470510 1.095254 2.788632 4.164416 4.756099 5.421819 6.602646 6.047483 7.024368 8.314895 8.246427 9.177316 9.932485 9.737261 9.728274 3.080822 3.685065 1.770314 1.771150 0.000000 4.500309 3.330435 6.138487 7.464786 6.167091 7.911685 2.155017 3.482448 3.084135 2.790075 1.094629 4.088588 3.391176 5.254457 6.210115 6.033091 5.383972 6.439131 7.147661 7.597506 9.084231 9.107012 9.281330 4.328438 3.811940 3.792097 2.601182 3.150187 0.000000 4.209729 2.397908 5.168367 6.751095 5.361188 6.787888 2.184871 2.787842 2.851971 3.492305 1.087762 2.757420 2.866424 3.815209 4.562096 4.822482 4.977797 5.409771 6.260372 6.365531 7.882941 7.731301 7.792398 3.828822 3.883613 4.338754 3.800640 3.787340 1.765153 0.000000 5.444683 4.033366 6.931995 8.062274 6.949090 8.334793 2.144180 3.096680 3.529878 2.761132 1.095184 3.408388 4.157308 4.710444 5.511683 5.778381 6.441684 7.126665 7.738554 8.035311 9.333627 9.077532 9.022836 3.834336 4.353846 3.767272 3.112927 2.566113 1.768709 1.770847 0.000000 4.981789 3.467189 5.949531 6.609400 5.772087 6.453261 2.880610 2.201278 3.365113 4.120146 2.836080 1.087400 3.722245 2.090742 2.670064 3.480519 5.856423 5.813665 6.191470 6.234100 7.171637 6.611376 6.352397 2.930737 4.308626 4.600134 4.942467 4.166338 3.903248 2.426106 2.891720 0.000000 6.295262 5.302323 6.423602 6.202793 6.002336 5.390994 5.835373 4.530970 5.565752 7.027636 6.149259 3.215304 5.541104 2.154598 1.096765 2.808244 6.794320 5.860828 5.750464 5.391644 5.425566 4.297550 3.545676 4.750069 6.233448 7.109007 7.946330 7.191781 7.153212 5.552964 6.340517 3.450061 0.000000 6.066944 4.515209 5.858091 6.743926 5.947025 5.871338 5.091639 4.113393 5.135183 6.395021 4.997196 2.623064 5.034228 2.167803 1.092739 3.487103 6.560755 5.619723 6.115479 5.501905 6.292553 5.389434 4.836637 4.659387 6.025356 6.744079 7.222975 6.474482 5.980650 4.274801 5.091877 2.339972 1.775202 0.000000 5.411315 4.188235 4.767125 5.429243 4.707854 4.228045 5.621275 4.534108 5.165999 7.021726 5.703893 3.203908 4.697259 2.151914 1.096519 2.798691 5.619343 4.305067 4.691679 3.887680 4.583956 3.713318 3.302858 5.081052 5.948268 7.243289 7.775081 7.352400 6.566232 4.890081 6.101818 3.429574 1.757273 1.774752 0.000000 4.877137 4.893842 6.267876 4.271775 4.920527 4.369631 5.233381 3.776628 4.444327 6.216046 6.111575 3.228409 4.575513 2.151073 2.805252 1.096387 5.548634 5.375365 4.294197 5.027295 4.333315 3.620528 3.413229 3.642992 4.699382 5.945053 7.096673 6.664091 6.992621 5.774619 6.579687 4.128852 2.629800 3.807984 3.154888 0.000000 3.702331 3.672225 4.562597 3.084142 3.245079 2.829650 5.008697 3.794408 3.957724 6.227364 5.670784 3.216398 3.532764 2.140971 2.778986 1.093767 4.057908 3.629178 2.751881 3.368633 3.228680 2.898740 3.143596 4.081565 4.346230 6.127134 6.924671 6.849876 6.401776 5.143579 6.352762 4.103650 3.134616 3.781353 2.591624 1.749401 0.000000 3.279256 3.686038 5.562633 3.473829 3.976448 4.228410 3.896893 2.605638 2.835840 4.848338 4.944404 2.676840 3.055992 2.180127 3.494567 1.089872 4.205235 4.740133 3.631279 4.882289 4.672197 4.475994 4.660111 2.573403 2.975242 4.557237 5.607651 5.499007 5.680884 4.752929 5.594822 3.757623 3.817610 4.331623 3.799267 1.772424 1.769740 0.000000 2.089154 2.561496 2.540836 3.931832 2.056612 4.269325 5.118782 5.245074 4.008432 6.201500 5.195538 5.468240 2.635959 5.521139 6.336830 5.295124 1.088749 2.583968 3.375729 4.031685 5.689756 6.446202 7.215366 6.018148 4.316651 6.465380 6.124544 7.140786 5.054961 4.740899 6.271068 5.996517 7.245501 6.760053 5.932929 6.319822 4.784440 4.998433 0.000000 2.004878 3.719621 3.763877 2.790002 2.082359 3.964150 5.718095 5.625919 4.321814 6.592798 6.221240 6.050228 3.250819 5.930884 6.904474 5.252202 1.087145 3.257086 2.746802 4.319985 5.188831 6.172350 7.094711 6.129192 4.216868 6.560253 6.561008 7.627401 6.158651 5.938147 7.302914 6.814435 7.639446 7.545144 6.537940 6.127777 4.719968 4.753752 1.794849 0.000000 4.944050 4.269573 2.827858 4.185201 3.032338 2.124202 6.899611 6.088611 5.952337 8.343362 6.953788 5.215601 4.849222 4.290144 3.981792 4.100644 4.372006 2.148754 3.056177 1.094465 2.887511 2.895703 3.386918 6.742640 6.563900 8.533654 8.827497 8.974091 7.476037 6.061532 7.690449 5.651097 4.542141 4.612856 2.968900 4.651195 3.125360 4.771647 4.626191 5.111899 0.000000 5.423464 5.193986 2.787904 4.233885 3.081884 2.123835 8.077592 7.410896 6.969162 9.467550 8.137849 6.747558 5.696591 5.898652 5.744823 5.482268 4.431818 2.155325 3.098303 1.093209 2.933459 3.619010 4.453735 8.060734 7.440736 9.624679 9.811718 10.214116 8.483467 7.277397 8.985763 7.239551 6.277697 6.380230 4.748388 6.030718 4.418653 5.954611 4.618810 4.897812 1.781797 0.000000 5.407545 6.229062 5.559693 2.524766 3.917957 2.066893 8.067169 6.991569 6.718341 9.148339 8.791617 6.643332 6.013570 5.562072 5.833322 4.317011 5.045002 4.360308 2.553132 3.430245 1.091860 2.108256 3.219907 7.126044 6.745543 8.866795 9.686918 9.931459 9.325830 8.253279 9.610699 7.531911 5.879401 6.870232 5.257296 4.316510 3.441574 4.555917 5.924226 5.105626 3.852983 3.846273 0.000000 6.270651 6.677608 5.212539 3.735008 4.252820 2.089043 8.971452 7.962783 7.701041 10.207003 9.446478 7.380019 6.763941 6.248636 6.163498 5.299786 5.601271 4.157217 3.222511 2.851165 1.094499 2.104087 3.207299 8.274026 7.910181 10.076807 10.712618 10.961553 9.954938 8.742361 10.258816 8.111315 6.262894 7.092987 5.335707 5.383584 4.276200 5.759163 6.253103 5.770240 3.257140 2.798440 1.762977 0.000000 7.324602 6.909827 6.797097 5.815419 6.160509 4.483424 8.238189 6.886670 7.485061 9.458561 8.686119 5.814045 7.094603 4.485951 3.711021 4.078935 7.371025 5.941178 5.379695 4.780784 3.733397 2.268374 1.066232 7.021114 7.932671 9.366097 10.295663 9.841310 9.561050 8.000116 9.107971 6.308338 3.123784 4.562908 3.285977 3.568330 3.687469 5.057964 7.989039 7.975044 4.083343 5.318711 4.244772 4.232655 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8052,-1.8899,-.918;-1.2697,-1.0201,1.1125;1.4112,-2.1231,2.3202;1.9874,-1.1143,-2.1264;1.3901,-1.8002,.0227;3.1215,-.4197,-.2222;-3.8853,.1149,-.1756;-2.8372,1.1106,-.5651;-2.5903,-.4029,-.813;-5.1119,.0038,-1.0646;-4.1835,-.1489,1.2876;-2.0507,1.8946,.4295;-1.5344,-1.1015,-.0678;-.776,2.2764,.2733;-.064,3.0982,1.3149;.0599,1.9027,-.9209;.2801,-2.6406,-.3566;1.8399,-1.5999,1.3132;2.1712,-1.0898,-.9212;2.9923,-.6216,1.211;4.0597,.5184,-.8214;3.7905,1.9055,-.4338;3.5579,3.0342,-.0916;-3.0209,1.6275,-1.5042;-2.6621,-.7158,-1.8467;-4.8731,.1962,-2.1139;-5.5522,-.9961,-.9929;-5.8703,.7295,-.7519;-4.5834,-1.1599,1.4156;-3.3074,-.0516,1.9249;-4.9447,.5575,1.6353;-2.5729,2.1849,1.338;.3011,4.0391,.8857;-.71,3.3352,2.1638;.8172,2.5648,1.6908;.4271,2.801,-1.431;.9493,1.3545,-.5971;-.4737,1.29,-1.6473;-.0397,-3.1895,.5276;.582,-3.3184,-1.1512;2.7409,.3039,1.7384;3.8961,-1.0499,1.6523;3.9887,.4089,-1.9054;5.0783,.2443,-.5292;3.3491,4.0378,.2016; 0.3964671 0.1930757 0.1612804 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 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= 638 RedAO= T EigKep= 1.42D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 9.43059976e-01 8.85231024e-01 -4.51310488e-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 8 8 8 8 7 7 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 0.001349244 0.004014114 -0.014356061 -0.004253637 -0.000490207 0.014189725 0.004265273 0.007738917 0.012543812 0.003961460 -0.001173032 -0.016384499 0.004268161 0.003450770 0.001411879 -0.003429246 -0.000874384 -0.000845573 0.005717825 0.000131394 0.002566042 0.000248146 -0.008758394 -0.000245237 -0.003475641 0.007160070 -0.006352250 0.003453640 0.000108398 -0.002723404 0.000024720 0.000496551 0.004607130 0.002138774 -0.001099498 0.001921304 0.010409018 -0.006755404 -0.001828732 -0.000439564 -0.001141397 0.000131590 -0.001976023 -0.001425137 0.003065904 -0.001321081 0.001361227 -0.003696012 -0.003630475 0.012831774 0.001071323 -0.003920590 -0.004397213 -0.002193857 -0.003207328 -0.001428473 0.002841344 -0.003320729 -0.001020553 0.007311231 -0.004786419 -0.004949819 -0.003861468 -0.000947258 -0.001975792 -0.000299311 0.000276641 -0.002986828 0.001180871 -0.000197084 0.000066098 -0.000220591 -0.001258327 0.000729364 0.000643943 -0.000608044 -0.000373217 -0.001569349 0.000530278 0.002226510 0.000504487 0.001176068 -0.001494612 0.001278371 0.000524408 0.002068590 -0.000350870 -0.002319925 0.000401079 -0.000803237 0.001808527 -0.001413591 0.000392612 0.000219451 0.000555819 0.000525677 -0.000566201 -0.001936732 -0.001188266 0.001152354 0.000159047 0.001493996 -0.001783335 0.000902045 -0.000398633 -0.000759994 -0.002159761 -0.000188889 -0.001866964 0.001084254 0.000471872 0.000968634 0.000997768 -0.000407824 0.000730365 -0.002331458 0.001666842 -0.000202817 -0.001271910 -0.001654236 0.000928361 -0.000412439 0.000079509 -0.000377226 0.001036223 0.000130347 0.001461838 0.000726590 -0.000918098 -0.001282024 0.000556461 0.000916577 0.000316749 0.001066788 -0.000459990 0.016384499 0.003786450 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.77864500598 -1071.77864583581 -0.000000829832 -1071.77864584059 -0.000000004778 -1071.77864584376 -0.000000003171 -1071.77864584442 -0.000000000662 -1071.77864584443 -0.000000000005 -1071.77864584445 -0.000000000016 -1071.77864584439 0.000000000053 -1071.77864584 8 1.067281507938e+03 -6.615303566029e+03 2.418566098416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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) PT98825.300S Wed Sep 4 21:11:09 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 0.032787 -0.254678 -0.417194 -0.421830 0.066135 0.112457 -0.041293 0.260406 0.165904 -0.254791 -0.692020 -0.385476 -0.584025 0.649968 -0.679161 -0.937576 -0.014633 0.231435 -0.085985 -0.305699 -0.667833 1.425075 -1.222792 0.189290 0.187748 0.152803 0.160204 0.161177 0.159619 0.158781 0.154307 0.142343 0.159350 0.149582 0.151930 0.164750 0.186040 0.161368 0.217080 0.226491 0.245455 0.227867 0.231518 0.227933 0.205182 -0.00000 -19.17472 -19.12707 -19.11805 -19.11724 -14.37984 -14.36820 -10.32571 -10.30933 -10.30853 -10.27499 -10.24315 -10.22964 -10.19606 -10.18690 -10.18680 -10.18660 -10.17596 -10.17518 -10.15809 -10.15731 -10.15572 -10.15330 -10.15292 -1.11894 -1.09400 -1.06863 -1.03100 -0.99858 -0.94399 -0.88250 -0.81072 -0.80541 -0.76648 -0.74936 -0.73215 -0.71902 -0.69570 -0.68702 -0.68612 -0.65204 -0.64090 -0.60269 -0.56744 -0.55139 -0.54990 -0.53612 -0.52531 -0.51732 -0.50139 -0.49690 -0.49016 -0.48286 -0.47615 -0.46898 -0.46606 -0.45355 -0.45201 -0.44680 -0.43926 -0.43294 -0.43107 -0.42582 -0.42147 -0.41090 -0.40265 -0.39944 -0.38473 -0.38073 -0.37816 -0.37390 -0.36620 -0.36224 -0.34995 -0.33630 -0.32986 -0.31229 -0.30797 -0.30052 -0.29522 -0.29052 -0.28895 -0.28710 -0.28220 -0.27099 -0.23364 -0.02850 -0.01958 -0.00037 0.00650 0.00976 0.01103 0.01756 0.02217 0.02629 0.02813 0.03003 0.03505 0.03563 0.04203 0.04725 0.04975 0.05274 0.05433 0.05697 0.06322 0.06584 0.06690 0.06811 0.07386 0.07502 0.08157 0.08694 0.09014 0.09294 0.10126 0.10399 0.10662 0.10800 0.11190 0.11374 0.11752 0.12359 0.12390 0.12420 0.13049 0.13271 0.13614 0.13907 0.14412 0.14652 0.14938 0.15258 0.15307 0.15559 0.16006 0.16208 0.16374 0.16947 0.17170 0.17220 0.17513 0.17685 0.18122 0.18303 0.18700 0.18732 0.19013 0.19316 0.19758 0.19861 0.20035 0.20283 0.20675 0.20931 0.21187 0.21332 0.21871 0.21975 0.22120 0.22552 0.22643 0.23027 0.23138 0.23447 0.23642 0.23940 0.24294 0.24389 0.24592 0.24850 0.25194 0.25652 0.25887 0.25972 0.26292 0.26453 0.27015 0.27173 0.27429 0.27570 0.27884 0.28506 0.28728 0.29120 0.29678 0.29998 0.30222 0.30471 0.30673 0.31144 0.31560 0.31999 0.32164 0.32244 0.32596 0.33011 0.33283 0.33616 0.34052 0.34634 0.35053 0.35557 0.35762 0.35850 0.36710 0.36766 0.37332 0.37757 0.38337 0.38738 0.39289 0.39919 0.40338 0.40835 0.41816 0.42274 0.42895 0.43329 0.43928 0.44472 0.44964 0.45144 0.45272 0.45847 0.46757 0.47145 0.47929 0.48339 0.49507 0.50077 0.50755 0.51125 0.52141 0.53152 0.53244 0.54849 0.55715 0.56113 0.57024 0.57275 0.57415 0.58139 0.58649 0.59462 0.59881 0.60191 0.60847 0.61095 0.61389 0.61916 0.62904 0.63799 0.64034 0.64822 0.65659 0.65974 0.66384 0.66791 0.66981 0.67496 0.67554 0.68108 0.68833 0.69136 0.69436 0.69623 0.69899 0.70626 0.70757 0.71419 0.72020 0.72108 0.72365 0.72637 0.72938 0.73219 0.73757 0.74548 0.74841 0.75353 0.75939 0.76566 0.76881 0.77588 0.78169 0.78271 0.79197 0.80055 0.80115 0.80615 0.81017 0.81977 0.82357 0.84077 0.85267 0.86012 0.87095 0.87750 0.89446 0.89829 0.90816 0.92173 0.92871 0.93892 0.95077 0.95567 0.95973 0.97392 0.98751 0.99777 1.00258 1.01607 1.01950 1.02839 1.04347 1.04523 1.05901 1.06632 1.08973 1.09406 1.10232 1.10916 1.11606 1.12306 1.12911 1.13716 1.15470 1.16205 1.16668 1.17769 1.19278 1.19577 1.20558 1.22022 1.23100 1.23425 1.24873 1.25611 1.26011 1.26807 1.27643 1.29106 1.29590 1.30128 1.30809 1.31521 1.31796 1.33479 1.34684 1.35907 1.36606 1.37501 1.38167 1.39227 1.40520 1.41201 1.41490 1.42560 1.43525 1.44260 1.45602 1.45833 1.46649 1.46826 1.47991 1.48421 1.49058 1.50567 1.50736 1.51347 1.51724 1.53251 1.53454 1.55276 1.55729 1.56945 1.57990 1.58317 1.58652 1.59898 1.60596 1.60786 1.61413 1.61869 1.62281 1.63298 1.63524 1.64544 1.65300 1.65739 1.66105 1.66806 1.66877 1.67136 1.67930 1.68498 1.69930 1.70114 1.70992 1.71758 1.72378 1.72776 1.73840 1.74398 1.75033 1.76424 1.77422 1.78181 1.78468 1.79054 1.80288 1.80906 1.81830 1.82964 1.83265 1.83724 1.84571 1.84930 1.86404 1.86947 1.88423 1.89637 1.90163 1.91167 1.91486 1.93023 1.93289 1.95756 1.96636 1.97856 1.98326 1.98558 1.99777 2.00606 2.01060 2.02525 2.04209 2.05169 2.05623 2.07224 2.07629 2.08013 2.09833 2.11282 2.12596 2.13695 2.14259 2.15218 2.15526 2.17004 2.18198 2.19547 2.20241 2.20926 2.22312 2.24240 2.25145 2.26434 2.27771 2.30435 2.34716 2.34909 2.36322 2.38569 2.40589 2.41903 2.43206 2.43967 2.45583 2.46526 2.47384 2.48613 2.48969 2.49586 2.51970 2.52134 2.52682 2.52945 2.53729 2.54295 2.54699 2.55467 2.55859 2.56116 2.56510 2.57651 2.58414 2.59417 2.59443 2.62329 2.63526 2.64103 2.64296 2.65241 2.66158 2.66733 2.67122 2.67477 2.69809 2.70902 2.71356 2.73638 2.74068 2.74818 2.75889 2.76629 2.77136 2.77743 2.79423 2.80221 2.81567 2.82364 2.82782 2.84164 2.84453 2.86413 2.86804 2.88574 2.88927 2.89463 2.90543 2.91389 2.91589 2.92404 2.93358 2.93666 2.94045 2.95732 2.96467 2.97137 2.97725 2.99028 3.00082 3.01130 3.01707 3.02824 3.03179 3.04886 3.06875 3.07413 3.09135 3.11408 3.12584 3.15364 3.17217 3.17392 3.19247 3.21486 3.23861 3.24797 3.25999 3.27701 3.32522 3.34619 3.35317 3.37258 3.38046 3.39458 3.42201 3.47900 3.48809 3.51253 3.53863 3.55535 3.55766 3.59517 3.60316 3.61597 3.63928 3.70625 3.71017 3.73245 3.76760 3.78147 3.78340 3.79875 3.82429 3.83825 3.84819 3.85104 3.85439 3.85907 3.86181 3.89639 3.92526 3.95388 3.97818 4.00319 4.06341 4.09164 4.11830 4.14970 4.15697 4.17096 4.27854 4.31218 4.33838 4.57409 4.61513 4.69561 4.89809 4.95127 5.08225 5.09472 5.10991 5.11576 5.16801 5.23127 5.32326 5.36895 5.41922 5.66260 5.76894 5.85749 5.91692 23.57254 23.72843 23.82126 23.83606 23.86464 23.86911 23.87155 23.88753 23.90280 23.91901 23.96001 23.97578 24.00200 24.00846 24.03127 24.27545 25.13178 35.50295 35.60191 49.92942 50.01098 50.04661 50.06860 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 O O O O N N 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 0.017419 -0.243663 -0.404903 -0.410215 0.056996 0.100401 -0.001890 0.225016 0.222281 -0.278373 -0.699283 -0.431545 -0.642017 0.705930 -0.670005 -0.957497 -0.000123 0.162984 -0.087417 -0.280000 -0.655561 1.447764 -1.233217 0.190421 0.190543 0.154234 0.162552 0.161868 0.159272 0.160228 0.155870 0.146347 0.164539 0.151879 0.151747 0.172351 0.180108 0.170354 0.216112 0.227459 0.243881 0.231806 0.231699 0.227700 0.205948 -0.00000 9.31278748e-01 1.01957470e+00 -4.53785331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3671 2.5915 -1.1534 3.6945 -107.8528 -130.0341 -156.4607 1.1406 8.5084 7.0902 23.5964 1.4151 -25.0115 1.1406 8.5084 7.0902 51.4825 -16.0405 -9.3556 15.8229 -20.5593 4.3813 -21.1708 31.5515 -8.7122 3.0776 -5712.6811 -2279.5420 -1264.9666 -130.4879 30.3966 97.0736 80.0669 26.5555 40.7789 -1473.4134 -1229.4030 -684.5956 -1.1085 -1.6751 17.6114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7786458 2.192E-9 5.438E-6 18.3601337,0.4639413,-18.824075,1.2629141,-3.0663804,-6.2473384 C01[X(C17H22N2O4)] -0.8807718 -1.0520365 -0.4797854 -0.000009596 0.000008800 -0.000002768 0.000001753 -0.000000299 -0.000002289 0.000003532 0.000005870 -0.000003351 0.000000543 0.000000406 -0.000001682 0.000001241 0.000014613 0.000001420 -0.000006544 -0.000008546 0.000005313 0.000001513 0.000009129 -0.000010802 -0.000006212 -0.000009215 -0.000004324 0.000005254 -0.000008860 0.000013729 0.000005307 -0.000005324 0.000003700 0.000001449 -0.000005966 0.000004779 -0.000000086 -0.000002575 0.000004611 0.000000598 -0.000003440 0.000001063 -0.000003429 -0.000005435 0.000008758 -0.000003049 0.000004304 0.000005544 -0.000000708 0.000003962 -0.000001026 0.000022122 -0.000012365 -0.000014205 -0.000004243 -0.000000266 -0.000001965 0.000008753 -0.000002019 -0.000016492 0.000003722 0.000004261 -0.000004348 0.000000167 0.000010240 -0.000002216 0.000000441 0.000006987 0.000001212 -0.000005772 0.000000468 0.000002927 -0.000002354 -0.000005274 0.000004328 0.000002977 -0.000007079 -0.000002305 0.000000342 -0.000008245 0.000001130 0.000001347 -0.000006201 0.000000580 -0.000001889 -0.000007371 0.000004252 0.000001636 -0.000000299 -0.000001139 -0.000001794 0.000001675 0.000000107 -0.000002034 -0.000001790 0.000002192 -0.000003023 0.000002250 0.000005360 -0.000003083 0.000000194 0.000004725 -0.000004003 0.000005051 0.000004918 -0.000004791 0.000002431 0.000000207 -0.000005145 -0.000001095 0.000004418 -0.000001022 0.000002294 0.000001061 0.000000336 -0.000005028 0.000001964 0.000001477 0.000003522 -0.000005750 0.000003837 -0.000001298 -0.000006594 0.000000015 0.000005984 -0.000001736 0.000001482 0.000007574 -0.000004000 0.000003326 -0.000000558 -0.000002008 -0.000001477 0.000004582 -0.000004340 -0.000002916 0.000003952 0.000005040 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9238,1.7734,-.9801;1.2116,1.0157,1.1267;-1.573,2.1505,2.0327;-1.7455,.9052,-2.3879;-1.3459,1.7086,-.2336;-3.0398,.2982,-.5573;3.9384,-.1559,.1366;2.9354,-1.1821,-.2909;2.7019,.3137,-.6393;5.2384,-.0777,-.6452;4.1038,.1871,1.6044;2.0687,-1.9218,.6703;1.5795,1.0384,-.0283;.8153,-2.3253,.4224;.0189,-3.0995,1.4391;.0865,-2.0235,-.859;-.2119,2.5404,-.5573;-1.9072,1.5709,1.0208;-2.0354,.9415,-1.204;-3.0397,.5759,.869;-3.9151,-.6801,-1.1866;-3.6725,-2.0421,-.704;-3.4641,-3.1488,-.2834;3.2051,-1.745,-1.1814;2.8633,.5731,-1.6777;5.0949,-.3271,-1.6999;5.6642,.9294,-.5879;5.9706,-.7777,-.2288;4.4843,1.2076,1.7135;3.1751,.1134,2.166;4.8356,-.4919,2.0548;2.51,-2.1586,1.6355;-.3006,-4.0655,1.0296;.5885,-3.2848,2.353;-.8956,-2.557,1.7069;-.2283,-2.9511,-1.3513;-.8316,-1.469,-.6444;.6786,-1.4436,-1.5668;.0246,3.138,.3215;-.4464,3.1725,-1.4102;-2.8302,-.3181,1.4647;-3.9818,1.0166,1.2054;-3.7488,-.6264,-2.2644;-4.9573,-.4024,-1.0005;-3.2757,-4.1334,.0798; Gaussian 16 GINC-CIBELES21 ALCAMI Optimization Imiprothrin_RS CONF5 octanol EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9238,1.7734,-.9801;1.2116,1.0157,1.1267;-1.573,2.1505,2.0327;-1.7455,.9052,-2.3879;-1.3459,1.7086,-.2336;-3.0398,.2982,-.5573;3.9384,-.1559,.1366;2.9354,-1.1821,-.2909;2.7019,.3137,-.6393;5.2384,-.0777,-.6452;4.1038,.1871,1.6044;2.0687,-1.9218,.6703;1.5795,1.0384,-.0283;.8153,-2.3253,.4224;.0189,-3.0995,1.4391;.0865,-2.0235,-.859;-.2119,2.5404,-.5573;-1.9072,1.5709,1.0208;-2.0354,.9415,-1.204;-3.0397,.5758,.869;-3.9151,-.6801,-1.1866;-3.6725,-2.0421,-.704;-3.4641,-3.1488,-.2834;3.2051,-1.745,-1.1814;2.8633,.5731,-1.6777;5.0949,-.3271,-1.6999;5.6642,.9294,-.5879;5.9706,-.7777,-.2288;4.4843,1.2076,1.7135;3.1751,.1134,2.166;4.8356,-.4919,2.0548;2.51,-2.1586,1.6355;-.3006,-4.0655,1.0296;.5885,-3.2848,2.353;-.8956,-2.557,1.7069;-.2283,-2.9511,-1.3513;-.8316,-1.469,-.6444;.6786,-1.4436,-1.5668;.0246,3.138,.3215;-.4464,3.1725,-1.4102;-2.8302,-.3181,1.4647;-3.9818,1.0166,1.2054;-3.7488,-.6264,-2.2644;-4.9573,-.4024,-1.0005;-3.2757,-4.1334,.0798; Optimization Imiprothrin_RS CONF5 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3697 1.4341 1.2124 1.2131 1.2194 1.443 1.3812 1.4162 1.3567 1.453 1.4558 1.4972 1.5335 1.5189 1.5164 1.5535 1.4907 1.0875 1.4691 1.0824 1.0932 1.0949 1.0953 1.0946 1.0878 1.0952 1.3398 1.0874 1.5057 1.5048 1.0968 1.0927 1.0965 1.0964 1.0938 1.0899 1.0887 1.0871 1.5151 1.0945 1.0932 1.4652 1.0919 1.0945 1.2022 1.0662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 117.4673 125.4873 122.7623 111.742 112.1637 123.8918 123.5586 117.4947 120.294 114.4524 120.559 113.1538 123.057 114.9897 122.3441 110.6132 114.5378 123.8261 116.0118 119.7717 115.0539 113.2479 111.8709 110.6862 110.0977 108.1417 107.9812 107.9328 110.2017 113.0368 109.3148 107.9604 107.7433 108.4299 125.0312 116.3875 118.5722 121.7836 109.9652 128.233 121.6496 123.3832 114.9546 110.789 112.1021 110.5895 108.344 106.4909 108.3215 110.5969 109.9504 113.366 106.0231 108.3306 108.2806 112.3435 111.065 104.5029 107.8257 109.9776 111.1524 126.7271 127.1047 106.1558 124.4419 128.6599 106.8972 102.9363 112.2258 112.2759 109.8032 110.3984 109.0702 112.5026 107.5877 109.1785 110.2181 109.7239 107.4821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 22 21 22 22 23 22 23 23 45 23 45 2 7 2 7 -1 -1 -2 -2 179.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9108 179.0626 180.5828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 0.9751 179.5475 -71.2144 49.6483 169.5855 114.7717 -7.9369 -129.2833 -66.3661 170.9253 49.5789 2.5776 -178.6338 -176.3923 2.3963 0.1041 -179.5637 179.1067 -0.5611 178.6828 -1.6681 5.6027 -174.7482 2.9931 -115.0004 121.7149 176.1002 58.1067 -65.1781 109.9567 -11.6264 -127.98 -62.3485 176.0684 59.7148 144.2207 -3.9931 -0.6067 -148.8206 -144.0369 4.7994 -3.6741 145.1622 32.8412 153.5188 -87.2311 -36.5944 84.0832 -156.6667 -179.9075 -59.2298 60.0203 -153.6444 -32.7461 88.1223 -80.7159 40.1825 161.0508 60.1175 -178.9842 -58.1158 -1.0386 -141.3356 138.7239 -1.5732 146.5713 -34.5402 73.2603 -107.8513 -65.086 113.8024 155.7469 -25.7981 -134.8061 43.6489 6.1555 -175.3895 178.4388 -2.9219 -0.4273 178.2119 -121.9069 -0.7413 120.2554 59.3464 -179.4881 -58.4913 121.8845 -121.3643 -0.0098 -59.3932 57.358 178.7125 175.6367 -64.6795 55.6119 -3.1459 116.5379 -123.1707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00157 0.00188 0.00248 0.00264 0.00304 0.00316 0.00473 0.00511 0.00710 0.00859 0.01569 0.01727 0.01881 0.02038 0.02133 0.02308 0.02477 0.02793 0.03000 0.03092 0.03553 0.03716 0.04224 0.04439 0.04477 0.04557 0.04661 0.04687 0.04936 0.05149 0.05398 0.05519 0.05580 0.05650 0.05708 0.05798 0.05983 0.06124 0.06351 0.06597 0.07211 0.07610 0.08390 0.08759 0.09502 0.09791 0.09972 0.10279 0.11252 0.11916 0.12083 0.12113 0.12358 0.12442 0.13779 0.13824 0.13960 0.14109 0.14298 0.14324 0.14509 0.14564 0.14868 0.15559 0.15727 0.16155 0.16824 0.17266 0.17642 0.18263 0.18648 0.19947 0.20619 0.21024 0.21192 0.21901 0.22074 0.23066 0.24102 0.24498 0.24924 0.25998 0.26992 0.27851 0.28282 0.29814 0.30266 0.30687 0.31514 0.31631 0.31896 0.32219 0.32346 0.32682 0.32761 0.32847 0.32865 0.33012 0.33169 0.33272 0.33500 0.33634 0.33790 0.33897 0.33990 0.34026 0.34480 0.34501 0.34565 0.34642 0.34867 0.35194 0.35276 0.35702 0.37181 0.38067 0.38553 0.39072 0.39808 0.40413 0.42735 0.44653 0.60699 0.78334 0.81698 0.82272 0.88768 1.08869 Angle between quadratic step and forces= 70.66 degrees. 1 2 0.00064432 0.00000032 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D95 D96 D97 D98 D99 2.58838 2.71013 2.29101 2.29233 2.30441 2.72695 2.61004 2.67616 2.56387 2.74583 2.75103 2.82938 2.89784 2.87037 2.86558 2.93564 2.81708 2.05509 2.77622 2.04543 2.06591 2.06914 2.06973 2.06855 2.05557 2.06960 2.53192 2.05489 2.84537 2.84357 2.07259 2.06498 2.07212 2.07187 2.06692 2.05956 2.05744 2.05441 2.86322 2.06824 2.06587 2.76883 2.06332 2.06830 2.27177 2.01489 2.05019 2.19017 2.14261 1.95027 1.95763 2.16232 2.15650 2.05067 2.09953 1.99757 2.10415 1.97491 2.14775 2.00695 2.13531 1.93057 1.99906 2.16117 2.02479 2.09041 2.00807 1.97655 1.95252 1.93184 1.92157 1.88743 1.88463 1.88378 1.92338 1.97286 1.90790 1.88427 1.88048 1.89246 2.18221 2.03135 2.06948 2.12553 1.91926 2.23809 2.12319 2.15344 2.00634 1.93363 1.95655 1.93015 1.89096 1.85862 1.89057 1.93028 1.91900 1.97861 1.85045 1.89073 1.88985 1.96076 1.93845 1.82392 1.88191 1.91947 1.93998 2.21180 2.21840 1.85277 2.17192 2.24554 1.86571 1.79658 1.95871 1.95958 1.91643 1.92682 1.90363 1.96354 1.87776 1.90552 1.92367 1.91504 1.87592 3.12414 3.14004 3.12523 3.15176 0.01702 3.13369 -1.24293 0.86653 2.95983 2.00314 -0.13852 -2.25642 -1.15831 2.98321 0.86531 0.04499 -3.11775 -3.07863 0.04182 0.00182 -3.13398 3.12600 -0.00979 3.11860 -0.02911 0.09778 -3.04993 0.05224 -2.00714 2.12432 3.07353 1.01415 -1.13757 1.91911 -0.20292 -2.23367 -1.08819 3.07297 1.04222 2.51713 -0.06969 -0.01059 -2.59741 -2.51392 0.08376 -0.06413 2.53356 0.57319 2.67941 -1.52247 -0.63869 1.46753 -2.73435 -3.13998 -1.03376 1.04755 -2.68160 -0.57153 1.53802 -1.40876 0.70132 2.81087 1.04925 -3.12386 -1.01431 -0.01813 -2.46677 2.42119 -0.02746 2.55815 -0.60284 1.27863 -1.88236 -1.13596 1.98623 2.71830 -0.45026 -2.35281 0.76182 0.10743 -3.06112 3.11435 -0.05100 -0.00746 3.11038 -2.12768 -0.01294 2.09885 1.03579 -3.13266 -1.02087 2.12729 -2.11821 -0.00017 -1.03661 1.00109 3.11912 3.06544 -1.12887 0.97061 -0.05491 2.03397 -2.14973 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00006 -0.00005 -0.00000 0.00001 -0.00003 0.00008 0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00004 0.00005 -0.00003 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00007 -0.00004 0.00010 -0.00002 0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00007 -0.00005 0.00022 0.00023 0.00023 -0.00040 -0.00044 -0.00039 0.00038 0.00034 0.00038 0.00057 0.00059 -0.00013 -0.00012 -0.00069 -0.00070 -0.00000 -0.00002 0.00014 0.00016 -0.00041 -0.00040 -0.00022 -0.00022 -0.00023 0.00032 0.00032 0.00031 0.00135 0.00145 0.00139 0.00074 0.00084 0.00078 -0.00004 -0.00006 0.00001 -0.00001 0.00008 0.00002 0.00012 0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 -0.00004 -0.00004 -0.00031 -0.00033 -0.00032 -0.00034 -0.00036 -0.00035 -0.00028 -0.00030 -0.00029 -0.00001 -0.00003 -0.00002 -0.00004 0.00027 0.00033 0.00029 0.00034 0.00030 0.00035 -0.00040 -0.00039 -0.00035 -0.00033 -0.00033 -0.00032 -0.00007 -0.00016 -0.00013 -0.00021 0.00091 0.00088 0.00093 0.00100 0.00096 0.00101 0.00159 0.00158 0.00150 0.00151 0.00150 0.00141 0.00021 0.00022 0.00021 0.00020 0.00020 0.00019 0.00003 -0.00005 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00006 -0.00005 -0.00000 0.00001 -0.00003 0.00008 0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00004 0.00005 -0.00003 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00006 -0.00005 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00007 -0.00004 0.00010 -0.00002 0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00007 -0.00005 0.00022 0.00023 0.00023 -0.00040 -0.00044 -0.00039 0.00038 0.00034 0.00038 0.00057 0.00059 -0.00013 -0.00012 -0.00069 -0.00070 -0.00000 -0.00002 0.00014 0.00016 -0.00041 -0.00040 -0.00022 -0.00022 -0.00023 0.00032 0.00032 0.00031 0.00135 0.00145 0.00139 0.00074 0.00084 0.00078 -0.00004 -0.00006 0.00001 -0.00001 0.00008 0.00002 0.00012 0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 -0.00004 -0.00004 -0.00031 -0.00033 -0.00032 -0.00034 -0.00036 -0.00035 -0.00028 -0.00030 -0.00029 -0.00001 -0.00003 -0.00002 -0.00004 0.00027 0.00033 0.00029 0.00034 0.00030 0.00035 -0.00040 -0.00039 -0.00035 -0.00033 -0.00033 -0.00032 -0.00007 -0.00016 -0.00013 -0.00021 0.00091 0.00088 0.00093 0.00100 0.00096 0.00101 0.00159 0.00158 0.00150 0.00151 0.00150 0.00141 0.00021 0.00022 0.00021 0.00020 0.00020 0.00019 2.58840 2.71008 2.29101 2.29234 2.30441 2.72697 2.61005 2.67617 2.56388 2.74582 2.75101 2.82941 2.89781 2.87037 2.86559 2.93563 2.81709 2.05509 2.77621 2.04543 2.06592 2.06914 2.06973 2.06856 2.05558 2.06959 2.53192 2.05489 2.84536 2.84359 2.07260 2.06498 2.07212 2.07186 2.06693 2.05956 2.05745 2.05441 2.86321 2.06823 2.06587 2.76883 2.06332 2.06832 2.27178 2.01489 2.05022 2.19023 2.14256 1.95026 1.95764 2.16229 2.15659 2.05070 2.09948 1.99762 2.10414 1.97490 2.14775 2.00696 2.13531 1.93056 1.99906 2.16119 2.02475 2.09046 2.00804 1.97654 1.95251 1.93184 1.92155 1.88744 1.88463 1.88380 1.92337 1.97286 1.90792 1.88426 1.88048 1.89246 2.18216 2.03138 2.06949 2.12553 1.91926 2.23809 2.12321 2.15340 2.00635 1.93360 1.95654 1.93018 1.89095 1.85860 1.89060 1.93034 1.91894 1.97860 1.85044 1.89077 1.88982 1.96075 1.93849 1.82393 1.88191 1.91946 1.93995 2.21180 2.21839 1.85278 2.17193 2.24554 1.86570 1.79658 1.95871 1.95959 1.91642 1.92680 1.90363 1.96348 1.87772 1.90562 1.92365 1.91506 1.87594 3.12414 3.13999 3.12522 3.15177 0.01695 3.13364 -1.24271 0.86676 2.96005 2.00275 -0.13896 -2.25681 -1.15792 2.98355 0.86570 0.04556 -3.11716 -3.07876 0.04170 0.00113 -3.13468 3.12600 -0.00981 3.11875 -0.02896 0.09737 -3.05033 0.05202 -2.00736 2.12409 3.07385 1.01448 -1.13726 1.92045 -0.20147 -2.23228 -1.08745 3.07381 1.04300 2.51709 -0.06975 -0.01058 -2.59742 -2.51384 0.08378 -0.06400 2.53362 0.57319 2.67942 -1.52246 -0.63871 1.46752 -2.73436 -3.14003 -1.03380 1.04751 -2.68191 -0.57186 1.53771 -1.40910 0.70096 2.81052 1.04897 -3.12416 -1.01460 -0.01813 -2.46680 2.42117 -0.02750 2.55843 -0.60252 1.27892 -1.88202 -1.13566 1.98658 2.71789 -0.45065 -2.35316 0.76149 0.10710 -3.06144 3.11427 -0.05116 -0.00758 3.11017 -2.12676 -0.01206 2.09979 1.03679 -3.13170 -1.01985 2.12888 -2.11662 0.00132 -1.03509 1.00259 3.12053 3.06565 -1.12865 0.97082 -0.05471 2.03417 -2.14954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.003079 0.000644 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.103786e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2057.7276281382 45 45 45 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 -0.0544627107 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.257253 0.000000 3.930964 3.140414 0.000000 3.140164 4.594398 4.595850 0.000000 2.390109 2.978421 2.320123 2.333656 0.000000 4.250245 4.628643 3.505713 2.322688 2.227819 0.000000 3.749304 3.128700 6.268187 6.309169 5.615800 7.027291 0.000000 3.640951 3.132325 6.068808 5.537592 5.166107 6.161582 1.497242 0.000000 2.325632 2.415070 5.365419 4.815242 4.300547 5.742275 1.533469 1.553474 0.000000 4.706879 4.533247 7.650520 7.264809 6.834670 8.287152 1.518935 2.578518 2.566518 0.000000 4.394137 3.046295 6.021982 7.118155 5.949146 7.464299 1.516401 2.613766 2.648686 2.533371 0.000000 4.205847 3.093867 5.630389 5.647361 5.065200 5.703687 2.626595 1.490734 2.667115 3.895887 3.075939 0.000000 1.369711 1.212351 3.927143 4.079367 3.008201 4.708046 2.649152 2.614962 1.469111 3.874736 3.124475 3.080627 0.000000 4.333360 3.437328 5.322516 4.989187 4.623142 4.764929 3.813321 2.512066 3.413304 5.074896 4.303811 1.339834 3.478743 0.000000 5.515063 4.295915 5.518021 5.813478 5.270511 4.988543 5.071810 3.895508 4.813283 6.381031 5.245448 2.485848 4.659486 1.505703 0.000000 3.890001 3.800698 5.342032 3.777720 4.046134 3.905767 4.395008 3.024390 3.514397 5.511213 5.205119 2.505618 3.506351 1.504754 2.538353 0.000000 1.434140 2.680768 2.951666 2.894223 1.443042 3.608846 4.997673 4.881924 3.668113 6.047147 5.369949 5.159367 2.396864 5.068479 5.987186 4.583522 0.000000 3.472568 3.169541 1.213051 3.476850 1.381174 2.322216 6.159116 5.722761 5.057667 7.520136 6.195758 5.303707 3.679837 4.790633 5.069237 4.519705 2.510794 0.000000 3.082048 3.997541 3.485888 1.219443 1.416161 1.356744 6.219971 5.481999 4.811969 7.366078 6.793088 5.343702 3.802566 4.630745 5.247426 3.662325 2.509915 2.315652 0.000000 4.534542 4.281702 2.446374 3.520063 2.316873 1.453031 7.054483 6.335403 5.942167 8.440743 7.191748 5.689755 4.728229 4.845317 4.815413 4.417623 3.726885 1.515149 2.332270 0.000000 5.429234 5.874476 4.884787 2.943356 3.635200 1.455781 7.981407 6.927010 6.713522 9.189212 8.534869 6.387155 5.872448 5.260483 5.312662 4.233767 4.947761 3.737792 2.482502 2.563050 0.000000 5.979935 6.046111 5.429056 3.903252 4.438678 2.428752 7.886061 6.676419 6.796071 9.124998 8.412393 5.904620 6.126153 4.635702 4.397453 3.762230 5.744167 4.375457 3.439698 3.119017 1.465203 0.000000 6.630763 6.418237 6.084670 4.880336 5.299426 3.483850 7.995690 6.694913 7.080621 9.235558 8.483227 5.746927 6.560212 4.414761 3.886012 3.768867 6.558828 5.138156 4.429347 3.921920 2.667190 1.202171 0.000000 4.198140 4.113778 6.952354 5.743473 5.791120 6.600208 2.190923 1.087508 2.187579 2.683603 3.507335 2.179793 3.423426 2.935976 4.341997 3.147547 5.516344 6.479219 5.889031 6.970491 7.199362 6.900517 6.874223 0.000000 2.385201 3.284591 5.994613 4.674961 4.592564 6.014722 2.231356 2.238071 1.082393 2.670346 3.529872 3.516939 2.141299 4.123722 5.593931 3.888818 3.818691 5.570883 4.935308 6.428880 6.910677 7.106559 7.472085 2.395150 0.000000 4.725369 4.987319 8.033170 6.984516 6.912183 8.238354 2.177038 2.716593 2.694853 1.093235 3.487840 4.161622 4.125194 5.178044 6.580654 5.354388 6.139294 7.748189 7.259298 8.578274 9.031535 8.988934 9.122817 2.418875 2.406495 0.000000 4.830967 4.772127 7.793294 7.625261 7.062170 8.726914 2.163578 3.463068 3.026078 1.094941 2.791377 4.758139 4.124295 5.926648 7.225594 6.316957 6.093073 7.766952 7.724272 8.832067 9.732006 9.798841 10.002536 3.681331 3.026573 1.771861 0.000000 5.704698 5.263319 8.402071 8.187335 7.727430 9.080370 2.156400 3.062672 3.470510 1.095254 2.788632 4.164416 4.756099 5.421819 6.602646 6.047483 7.024368 8.314895 8.246427 9.177316 9.932485 9.737261 9.728274 3.080822 3.685065 1.770314 1.771150 0.000000 4.500309 3.330435 6.138487 7.464786 6.167091 7.911685 2.155017 3.482448 3.084135 2.790075 1.094629 4.088588 3.391176 5.254457 6.210115 6.033091 5.383972 6.439131 7.147661 7.597506 9.084231 9.107012 9.281330 4.328438 3.811940 3.792097 2.601182 3.150187 0.000000 4.209729 2.397908 5.168367 6.751095 5.361188 6.787888 2.184871 2.787842 2.851971 3.492305 1.087762 2.757420 2.866424 3.815209 4.562096 4.822482 4.977797 5.409771 6.260372 6.365531 7.882941 7.731301 7.792398 3.828822 3.883613 4.338754 3.800640 3.787340 1.765153 0.000000 5.444683 4.033366 6.931995 8.062274 6.949090 8.334793 2.144180 3.096680 3.529878 2.761132 1.095184 3.408388 4.157308 4.710444 5.511683 5.778381 6.441684 7.126665 7.738554 8.035311 9.333627 9.077532 9.022836 3.834336 4.353846 3.767272 3.112927 2.566113 1.768709 1.770847 0.000000 4.981789 3.467189 5.949531 6.609400 5.772087 6.453261 2.880610 2.201278 3.365113 4.120146 2.836080 1.087400 3.722245 2.090742 2.670064 3.480519 5.856423 5.813665 6.191470 6.234100 7.171637 6.611376 6.352397 2.930737 4.308626 4.600134 4.942467 4.166338 3.903248 2.426106 2.891720 0.000000 6.295262 5.302323 6.423602 6.202793 6.002336 5.390994 5.835373 4.530970 5.565752 7.027636 6.149259 3.215304 5.541104 2.154598 1.096765 2.808244 6.794320 5.860828 5.750464 5.391644 5.425566 4.297550 3.545676 4.750069 6.233448 7.109007 7.946330 7.191781 7.153212 5.552964 6.340517 3.450061 0.000000 6.066944 4.515209 5.858091 6.743926 5.947025 5.871338 5.091639 4.113393 5.135183 6.395021 4.997196 2.623064 5.034228 2.167803 1.092739 3.487103 6.560755 5.619723 6.115479 5.501905 6.292553 5.389434 4.836637 4.659387 6.025356 6.744079 7.222975 6.474482 5.980650 4.274801 5.091877 2.339972 1.775202 0.000000 5.411315 4.188235 4.767125 5.429243 4.707854 4.228045 5.621275 4.534108 5.165999 7.021726 5.703893 3.203908 4.697259 2.151914 1.096519 2.798691 5.619343 4.305067 4.691679 3.887680 4.583956 3.713318 3.302858 5.081052 5.948268 7.243289 7.775081 7.352400 6.566232 4.890081 6.101818 3.429574 1.757273 1.774752 0.000000 4.877137 4.893842 6.267876 4.271775 4.920527 4.369631 5.233381 3.776628 4.444327 6.216046 6.111575 3.228409 4.575513 2.151073 2.805252 1.096387 5.548634 5.375365 4.294197 5.027295 4.333315 3.620528 3.413229 3.642992 4.699382 5.945053 7.096673 6.664091 6.992621 5.774619 6.579687 4.128852 2.629800 3.807984 3.154888 0.000000 3.702331 3.672225 4.562597 3.084142 3.245079 2.829650 5.008697 3.794408 3.957724 6.227364 5.670784 3.216398 3.532764 2.140971 2.778986 1.093767 4.057908 3.629178 2.751881 3.368633 3.228680 2.898740 3.143596 4.081565 4.346230 6.127134 6.924671 6.849876 6.401776 5.143579 6.352762 4.103650 3.134616 3.781353 2.591624 1.749401 0.000000 3.279256 3.686038 5.562633 3.473829 3.976448 4.228410 3.896893 2.605638 2.835840 4.848338 4.944404 2.676840 3.055992 2.180127 3.494567 1.089872 4.205235 4.740133 3.631279 4.882289 4.672197 4.475994 4.660111 2.573403 2.975242 4.557237 5.607651 5.499007 5.680884 4.752929 5.594822 3.757623 3.817610 4.331623 3.799267 1.772424 1.769740 0.000000 2.089154 2.561496 2.540836 3.931832 2.056612 4.269325 5.118782 5.245074 4.008432 6.201500 5.195538 5.468240 2.635959 5.521139 6.336830 5.295124 1.088749 2.583968 3.375729 4.031685 5.689756 6.446202 7.215366 6.018148 4.316651 6.465380 6.124544 7.140786 5.054961 4.740899 6.271068 5.996517 7.245501 6.760053 5.932929 6.319822 4.784440 4.998433 0.000000 2.004878 3.719621 3.763877 2.790002 2.082359 3.964150 5.718095 5.625919 4.321814 6.592798 6.221240 6.050228 3.250819 5.930884 6.904474 5.252202 1.087145 3.257086 2.746802 4.319985 5.188831 6.172350 7.094711 6.129192 4.216868 6.560253 6.561008 7.627401 6.158651 5.938147 7.302914 6.814435 7.639446 7.545144 6.537940 6.127777 4.719968 4.753752 1.794849 0.000000 4.944050 4.269573 2.827858 4.185201 3.032338 2.124202 6.899611 6.088611 5.952337 8.343362 6.953788 5.215601 4.849222 4.290144 3.981792 4.100644 4.372006 2.148754 3.056177 1.094465 2.887511 2.895703 3.386918 6.742640 6.563900 8.533654 8.827497 8.974091 7.476037 6.061532 7.690449 5.651097 4.542141 4.612856 2.968900 4.651195 3.125360 4.771647 4.626191 5.111899 0.000000 5.423464 5.193986 2.787904 4.233885 3.081884 2.123835 8.077592 7.410896 6.969162 9.467550 8.137849 6.747558 5.696591 5.898652 5.744823 5.482268 4.431818 2.155325 3.098303 1.093209 2.933459 3.619010 4.453735 8.060734 7.440736 9.624679 9.811718 10.214116 8.483467 7.277397 8.985763 7.239551 6.277697 6.380230 4.748388 6.030718 4.418653 5.954611 4.618810 4.897812 1.781797 0.000000 5.407545 6.229062 5.559693 2.524766 3.917957 2.066893 8.067169 6.991569 6.718341 9.148339 8.791617 6.643332 6.013570 5.562072 5.833322 4.317011 5.045002 4.360308 2.553132 3.430245 1.091860 2.108256 3.219907 7.126044 6.745543 8.866795 9.686918 9.931459 9.325830 8.253279 9.610699 7.531911 5.879401 6.870232 5.257296 4.316510 3.441574 4.555917 5.924226 5.105626 3.852983 3.846273 0.000000 6.270651 6.677608 5.212539 3.735008 4.252820 2.089043 8.971452 7.962783 7.701041 10.207003 9.446478 7.380019 6.763941 6.248636 6.163498 5.299786 5.601271 4.157217 3.222511 2.851165 1.094499 2.104087 3.207299 8.274026 7.910181 10.076807 10.712618 10.961553 9.954938 8.742361 10.258816 8.111315 6.262894 7.092987 5.335707 5.383584 4.276200 5.759163 6.253103 5.770240 3.257140 2.798440 1.762977 0.000000 7.324602 6.909827 6.797097 5.815419 6.160509 4.483424 8.238189 6.886670 7.485061 9.458561 8.686119 5.814045 7.094603 4.485951 3.711021 4.078935 7.371025 5.941178 5.379695 4.780784 3.733397 2.268374 1.066232 7.021114 7.932671 9.366097 10.295663 9.841310 9.561050 8.000116 9.107971 6.308338 3.123784 4.562908 3.285977 3.568330 3.687469 5.057964 7.989039 7.975044 4.083343 5.318711 4.244772 4.232655 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8052,-1.8899,-.918;-1.2697,-1.0201,1.1125;1.4112,-2.1231,2.3202;1.9874,-1.1143,-2.1264;1.3901,-1.8002,.0227;3.1215,-.4197,-.2222;-3.8853,.1149,-.1756;-2.8372,1.1106,-.5651;-2.5903,-.4029,-.813;-5.1119,.0038,-1.0646;-4.1835,-.1489,1.2876;-2.0507,1.8946,.4295;-1.5344,-1.1015,-.0678;-.776,2.2764,.2733;-.064,3.0982,1.3149;.0599,1.9027,-.9209;.2801,-2.6406,-.3566;1.8399,-1.5999,1.3132;2.1712,-1.0898,-.9212;2.9923,-.6216,1.211;4.0597,.5184,-.8214;3.7905,1.9055,-.4338;3.5579,3.0342,-.0916;-3.0209,1.6275,-1.5042;-2.6621,-.7158,-1.8467;-4.8731,.1962,-2.1139;-5.5522,-.9961,-.9929;-5.8703,.7295,-.7519;-4.5834,-1.1599,1.4156;-3.3074,-.0516,1.9249;-4.9447,.5575,1.6353;-2.5729,2.1849,1.338;.3011,4.0391,.8857;-.71,3.3352,2.1638;.8172,2.5648,1.6908;.4271,2.801,-1.431;.9493,1.3545,-.5971;-.4737,1.29,-1.6473;-.0397,-3.1895,.5276;.582,-3.3184,-1.1512;2.7409,.3039,1.7384;3.8961,-1.0499,1.6523;3.9887,.4089,-1.9054;5.0783,.2443,-.5292;3.3491,4.0378,.2016; 0.3964671 0.1930757 0.1612804 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= 638 RedAO= T EigKep= 1.42D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77864584441 -1071.77864584 1 1.067281508664e+03 -6.615303564521e+03 2.418566096182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 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= 810000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 1.80D+02 5.29D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 4.35D+01 1.24D+00. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 5.51D-01 8.38D-02. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 2.16D-03 6.27D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 5.59D-06 1.38D-04. 113 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 1.01D-08 6.60D-06. 34 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.44D-11 4.32D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.83D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 825 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.870 19.299 290.241 2.022 9.153 283.021 315.867 12.390 313.616 1.774 12.998 322.910 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67289.700S Wed Sep 4 23:32:41 2024 -19.17472 -19.12707 -19.11805 -19.11724 -14.37984 -14.36820 -10.32571 -10.30933 -10.30853 -10.27499 -10.24315 -10.22964 -10.19606 -10.18690 -10.18680 -10.18660 -10.17596 -10.17518 -10.15809 -10.15731 -10.15572 -10.15330 -10.15292 -1.11894 -1.09400 -1.06863 -1.03100 -0.99858 -0.94399 -0.88250 -0.81072 -0.80541 -0.76648 -0.74936 -0.73215 -0.71902 -0.69570 -0.68702 -0.68612 -0.65204 -0.64090 -0.60269 -0.56744 -0.55139 -0.54990 -0.53612 -0.52531 -0.51732 -0.50139 -0.49690 -0.49016 -0.48286 -0.47615 -0.46898 -0.46606 -0.45355 -0.45201 -0.44680 -0.43926 -0.43294 -0.43107 -0.42582 -0.42147 -0.41090 -0.40265 -0.39944 -0.38473 -0.38073 -0.37816 -0.37390 -0.36620 -0.36224 -0.34995 -0.33630 -0.32986 -0.31229 -0.30797 -0.30052 -0.29522 -0.29052 -0.28895 -0.28710 -0.28220 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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 O O O O N N 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 0.017419 -0.243663 -0.404903 -0.410215 0.056995 0.100402 -0.001890 0.225016 0.222281 -0.278373 -0.699283 -0.431544 -0.642017 0.705930 -0.670005 -0.957497 -0.000123 0.162984 -0.087417 -0.280000 -0.655561 1.447764 -1.233218 0.190421 0.190543 0.154234 0.162552 0.161868 0.159272 0.160228 0.155870 0.146347 0.164539 0.151879 0.151747 0.172351 0.180108 0.170354 0.216112 0.227459 0.243881 0.231806 0.231699 0.227700 0.205948 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C 0.017419 -0.243663 -0.404903 -0.410215 0.056995 0.100402 -0.001890 0.415437 0.412823 0.200281 -0.223912 -0.285197 -0.642017 0.705930 -0.201840 -0.434684 0.443448 0.162984 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125.0493 144.1465 155.8819 165.2026 174.5096 190.0173 202.6921 209.2244 227.1930 232.4975 244.7805 267.8793 279.6357 285.2338 303.9897 333.0496 340.5785 358.2347 370.5353 384.9769 402.8932 421.9976 463.2680 466.0875 505.1847 539.8699 578.6714 588.9808 616.6754 649.0010 665.2928 675.4075 691.1354 734.8405 736.8247 756.2142 791.2894 803.8918 824.5309 834.7582 856.4550 863.0614 916.6503 931.3309 947.5470 958.4135 959.9867 966.4013 978.0643 1006.5977 1007.2886 1008.5804 1022.4654 1032.8313 1059.5686 1079.9085 1084.4872 1101.8693 1111.4053 1135.3061 1144.4258 1173.6972 1199.4931 1212.2829 1213.7185 1222.7378 1236.9546 1266.7784 1328.1809 1329.3508 1353.5051 1357.3751 1383.8142 1386.5537 1401.1277 1408.0686 1410.0516 1411.4417 1420.1523 1426.9273 1442.8683 1450.8748 1454.7488 1461.8715 1472.6543 1475.3065 1476.7412 1479.4269 1481.4303 1482.0823 1488.0345 1496.2076 1503.1929 1710.7721 1716.6910 1742.1537 1792.8966 2214.6995 3003.2908 3013.5556 3021.7104 3023.1798 3044.7947 3046.5873 3047.2651 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Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 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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 Imiprothrin_RS CONF5 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2057.7276281382 45 45 45 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 -0.0544627107 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257253 0.000000 3.930964 3.140414 0.000000 3.140164 4.594398 4.595850 0.000000 2.390109 2.978421 2.320123 2.333656 0.000000 4.250245 4.628643 3.505713 2.322688 2.227819 0.000000 3.749304 3.128700 6.268187 6.309169 5.615800 7.027291 0.000000 3.640951 3.132325 6.068808 5.537592 5.166107 6.161582 1.497242 0.000000 2.325632 2.415070 5.365419 4.815242 4.300547 5.742275 1.533469 1.553474 0.000000 4.706879 4.533247 7.650520 7.264809 6.834670 8.287152 1.518935 2.578518 2.566518 0.000000 4.394137 3.046295 6.021982 7.118155 5.949146 7.464299 1.516401 2.613766 2.648686 2.533371 0.000000 4.205847 3.093867 5.630389 5.647361 5.065200 5.703687 2.626595 1.490734 2.667115 3.895887 3.075939 0.000000 1.369711 1.212351 3.927143 4.079367 3.008201 4.708046 2.649152 2.614962 1.469111 3.874736 3.124475 3.080627 0.000000 4.333360 3.437328 5.322516 4.989187 4.623142 4.764929 3.813321 2.512066 3.413304 5.074896 4.303811 1.339834 3.478743 0.000000 5.515063 4.295915 5.518021 5.813478 5.270511 4.988543 5.071810 3.895508 4.813283 6.381031 5.245448 2.485848 4.659486 1.505703 0.000000 3.890001 3.800698 5.342032 3.777720 4.046134 3.905767 4.395008 3.024390 3.514397 5.511213 5.205119 2.505618 3.506351 1.504754 2.538353 0.000000 1.434140 2.680768 2.951666 2.894223 1.443042 3.608846 4.997673 4.881924 3.668113 6.047147 5.369949 5.159367 2.396864 5.068479 5.987186 4.583522 0.000000 3.472568 3.169541 1.213051 3.476850 1.381174 2.322216 6.159116 5.722761 5.057667 7.520136 6.195758 5.303707 3.679837 4.790633 5.069237 4.519705 2.510794 0.000000 3.082048 3.997541 3.485888 1.219443 1.416161 1.356744 6.219971 5.481999 4.811969 7.366078 6.793088 5.343702 3.802566 4.630745 5.247426 3.662325 2.509915 2.315652 0.000000 4.534542 4.281702 2.446374 3.520063 2.316873 1.453031 7.054483 6.335403 5.942167 8.440743 7.191748 5.689755 4.728229 4.845317 4.815413 4.417623 3.726885 1.515149 2.332270 0.000000 5.429234 5.874476 4.884787 2.943356 3.635200 1.455781 7.981407 6.927010 6.713522 9.189212 8.534869 6.387155 5.872448 5.260483 5.312662 4.233767 4.947761 3.737792 2.482502 2.563050 0.000000 5.979935 6.046111 5.429056 3.903252 4.438678 2.428752 7.886061 6.676419 6.796071 9.124998 8.412393 5.904620 6.126153 4.635702 4.397453 3.762230 5.744167 4.375457 3.439698 3.119017 1.465203 0.000000 6.630763 6.418237 6.084670 4.880336 5.299426 3.483850 7.995690 6.694913 7.080621 9.235558 8.483227 5.746927 6.560212 4.414761 3.886012 3.768867 6.558828 5.138156 4.429347 3.921920 2.667190 1.202171 0.000000 4.198140 4.113778 6.952354 5.743473 5.791120 6.600208 2.190923 1.087508 2.187579 2.683603 3.507335 2.179793 3.423426 2.935976 4.341997 3.147547 5.516344 6.479219 5.889031 6.970491 7.199362 6.900517 6.874223 0.000000 2.385201 3.284591 5.994613 4.674961 4.592564 6.014722 2.231356 2.238071 1.082393 2.670346 3.529872 3.516939 2.141299 4.123722 5.593931 3.888818 3.818691 5.570883 4.935308 6.428880 6.910677 7.106559 7.472085 2.395150 0.000000 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2.397908 5.168367 6.751095 5.361188 6.787888 2.184871 2.787842 2.851971 3.492305 1.087762 2.757420 2.866424 3.815209 4.562096 4.822482 4.977797 5.409771 6.260372 6.365531 7.882941 7.731301 7.792398 3.828822 3.883613 4.338754 3.800640 3.787340 1.765153 0.000000 5.444683 4.033366 6.931995 8.062274 6.949090 8.334793 2.144180 3.096680 3.529878 2.761132 1.095184 3.408388 4.157308 4.710444 5.511683 5.778381 6.441684 7.126665 7.738554 8.035311 9.333627 9.077532 9.022836 3.834336 4.353846 3.767272 3.112927 2.566113 1.768709 1.770847 0.000000 4.981789 3.467189 5.949531 6.609400 5.772087 6.453261 2.880610 2.201278 3.365113 4.120146 2.836080 1.087400 3.722245 2.090742 2.670064 3.480519 5.856423 5.813665 6.191470 6.234100 7.171637 6.611376 6.352397 2.930737 4.308626 4.600134 4.942467 4.166338 3.903248 2.426106 2.891720 0.000000 6.295262 5.302323 6.423602 6.202793 6.002336 5.390994 5.835373 4.530970 5.565752 7.027636 6.149259 3.215304 5.541104 2.154598 1.096765 2.808244 6.794320 5.860828 5.750464 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6.992621 5.774619 6.579687 4.128852 2.629800 3.807984 3.154888 0.000000 3.702331 3.672225 4.562597 3.084142 3.245079 2.829650 5.008697 3.794408 3.957724 6.227364 5.670784 3.216398 3.532764 2.140971 2.778986 1.093767 4.057908 3.629178 2.751881 3.368633 3.228680 2.898740 3.143596 4.081565 4.346230 6.127134 6.924671 6.849876 6.401776 5.143579 6.352762 4.103650 3.134616 3.781353 2.591624 1.749401 0.000000 3.279256 3.686038 5.562633 3.473829 3.976448 4.228410 3.896893 2.605638 2.835840 4.848338 4.944404 2.676840 3.055992 2.180127 3.494567 1.089872 4.205235 4.740133 3.631279 4.882289 4.672197 4.475994 4.660111 2.573403 2.975242 4.557237 5.607651 5.499007 5.680884 4.752929 5.594822 3.757623 3.817610 4.331623 3.799267 1.772424 1.769740 0.000000 2.089154 2.561496 2.540836 3.931832 2.056612 4.269325 5.118782 5.245074 4.008432 6.201500 5.195538 5.468240 2.635959 5.521139 6.336830 5.295124 1.088749 2.583968 3.375729 4.031685 5.689756 6.446202 7.215366 6.018148 4.316651 6.465380 6.124544 7.140786 5.054961 4.740899 6.271068 5.996517 7.245501 6.760053 5.932929 6.319822 4.784440 4.998433 0.000000 2.004878 3.719621 3.763877 2.790002 2.082359 3.964150 5.718095 5.625919 4.321814 6.592798 6.221240 6.050228 3.250819 5.930884 6.904474 5.252202 1.087145 3.257086 2.746802 4.319985 5.188831 6.172350 7.094711 6.129192 4.216868 6.560253 6.561008 7.627401 6.158651 5.938147 7.302914 6.814435 7.639446 7.545144 6.537940 6.127777 4.719968 4.753752 1.794849 0.000000 4.944050 4.269573 2.827858 4.185201 3.032338 2.124202 6.899611 6.088611 5.952337 8.343362 6.953788 5.215601 4.849222 4.290144 3.981792 4.100644 4.372006 2.148754 3.056177 1.094465 2.887511 2.895703 3.386918 6.742640 6.563900 8.533654 8.827497 8.974091 7.476037 6.061532 7.690449 5.651097 4.542141 4.612856 2.968900 4.651195 3.125360 4.771647 4.626191 5.111899 0.000000 5.423464 5.193986 2.787904 4.233885 3.081884 2.123835 8.077592 7.410896 6.969162 9.467550 8.137849 6.747558 5.696591 5.898652 5.744823 5.482268 4.431818 2.155325 3.098303 1.093209 2.933459 3.619010 4.453735 8.060734 7.440736 9.624679 9.811718 10.214116 8.483467 7.277397 8.985763 7.239551 6.277697 6.380230 4.748388 6.030718 4.418653 5.954611 4.618810 4.897812 1.781797 0.000000 5.407545 6.229062 5.559693 2.524766 3.917957 2.066893 8.067169 6.991569 6.718341 9.148339 8.791617 6.643332 6.013570 5.562072 5.833322 4.317011 5.045002 4.360308 2.553132 3.430245 1.091860 2.108256 3.219907 7.126044 6.745543 8.866795 9.686918 9.931459 9.325830 8.253279 9.610699 7.531911 5.879401 6.870232 5.257296 4.316510 3.441574 4.555917 5.924226 5.105626 3.852983 3.846273 0.000000 6.270651 6.677608 5.212539 3.735008 4.252820 2.089043 8.971452 7.962783 7.701041 10.207003 9.446478 7.380019 6.763941 6.248636 6.163498 5.299786 5.601271 4.157217 3.222511 2.851165 1.094499 2.104087 3.207299 8.274026 7.910181 10.076807 10.712618 10.961553 9.954938 8.742361 10.258816 8.111315 6.262894 7.092987 5.335707 5.383584 4.276200 5.759163 6.253103 5.770240 3.257140 2.798440 1.762977 0.000000 7.324602 6.909827 6.797097 5.815419 6.160509 4.483424 8.238189 6.886670 7.485061 9.458561 8.686119 5.814045 7.094603 4.485951 3.711021 4.078935 7.371025 5.941178 5.379695 4.780784 3.733397 2.268374 1.066232 7.021114 7.932671 9.366097 10.295663 9.841310 9.561050 8.000116 9.107971 6.308338 3.123784 4.562908 3.285977 3.568330 3.687469 5.057964 7.989039 7.975044 4.083343 5.318711 4.244772 4.232655 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8052,-1.8899,-.918;-1.2697,-1.0201,1.1125;1.4112,-2.1231,2.3202;1.9874,-1.1143,-2.1264;1.3901,-1.8002,.0227;3.1215,-.4197,-.2222;-3.8853,.1149,-.1756;-2.8372,1.1106,-.5651;-2.5903,-.4029,-.813;-5.1119,.0038,-1.0646;-4.1835,-.1489,1.2876;-2.0507,1.8946,.4295;-1.5344,-1.1015,-.0678;-.776,2.2764,.2733;-.064,3.0982,1.3149;.0599,1.9027,-.9209;.2801,-2.6406,-.3566;1.8399,-1.5999,1.3132;2.1712,-1.0898,-.9212;2.9923,-.6216,1.211;4.0597,.5184,-.8214;3.7905,1.9055,-.4338;3.5579,3.0342,-.0916;-3.0209,1.6275,-1.5042;-2.6621,-.7158,-1.8467;-4.8731,.1962,-2.1139;-5.5522,-.9961,-.9929;-5.8703,.7295,-.7519;-4.5834,-1.1599,1.4156;-3.3074,-.0516,1.9249;-4.9447,.5575,1.6353;-2.5729,2.1849,1.338;.3011,4.0391,.8857;-.71,3.3352,2.1638;.8172,2.5648,1.6908;.4271,2.801,-1.431;.9493,1.3545,-.5971;-.4737,1.29,-1.6473;-.0397,-3.1895,.5276;.582,-3.3184,-1.1512;2.7409,.3039,1.7384;3.8961,-1.0499,1.6523;3.9887,.4089,-1.9054;5.0783,.2443,-.5292;3.3491,4.0378,.2016; 0.3964671 0.1930757 0.1612804 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= 638 RedAO= T EigKep= 1.42D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77864584447 -1071.77864584 1 1.067281507766e+03 -6.615303564343e+03 2.418566096902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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. PT534.500S Wed Sep 4 23:33:50 2024 -19.17472 -19.12707 -19.11805 -19.11724 -14.37984 -14.36820 -10.32571 -10.30933 -10.30853 -10.27499 -10.24315 -10.22964 -10.19606 -10.18690 -10.18680 -10.18660 -10.17596 -10.17518 -10.15809 -10.15731 -10.15572 -10.15330 -10.15292 -1.11894 -1.09400 -1.06863 -1.03100 -0.99858 -0.94399 -0.88250 -0.81072 -0.80541 -0.76648 -0.74936 -0.73215 -0.71902 -0.69570 -0.68702 -0.68612 -0.65204 -0.64090 -0.60269 -0.56744 -0.55139 -0.54990 -0.53612 -0.52531 -0.51732 -0.50139 -0.49690 -0.49016 -0.48286 -0.47615 -0.46898 -0.46606 -0.45355 -0.45201 -0.44680 -0.43926 -0.43294 -0.43107 -0.42582 -0.42147 -0.41090 -0.40265 -0.39944 -0.38473 -0.38073 -0.37816 -0.37390 -0.36620 -0.36224 -0.34995 -0.33630 -0.32986 -0.31229 -0.30797 -0.30052 -0.29522 -0.29052 -0.28895 -0.28710 -0.28220 -0.27099 -0.23364 -0.02850 -0.01958 -0.00037 0.00650 0.00976 0.01103 0.01756 0.02217 0.02629 0.02813 0.03003 0.03505 0.03563 0.04203 0.04725 0.04975 0.05274 0.05433 0.05697 0.06322 0.06584 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0.51125 0.52141 0.53152 0.53244 0.54849 0.55715 0.56113 0.57024 0.57275 0.57415 0.58139 0.58649 0.59462 0.59881 0.60191 0.60847 0.61095 0.61389 0.61916 0.62904 0.63799 0.64034 0.64822 0.65659 0.65974 0.66384 0.66791 0.66981 0.67496 0.67554 0.68108 0.68833 0.69136 0.69436 0.69623 0.69899 0.70626 0.70757 0.71419 0.72020 0.72108 0.72365 0.72637 0.72938 0.73219 0.73757 0.74548 0.74841 0.75353 0.75939 0.76566 0.76881 0.77588 0.78169 0.78271 0.79197 0.80055 0.80115 0.80615 0.81017 0.81977 0.82357 0.84077 0.85267 0.86012 0.87095 0.87750 0.89446 0.89829 0.90816 0.92173 0.92871 0.93892 0.95077 0.95567 0.95973 0.97392 0.98751 0.99777 1.00258 1.01607 1.01950 1.02839 1.04347 1.04523 1.05901 1.06632 1.08973 1.09406 1.10232 1.10916 1.11606 1.12306 1.12911 1.13716 1.15470 1.16205 1.16668 1.17769 1.19278 1.19577 1.20558 1.22022 1.23100 1.23425 1.24873 1.25611 1.26011 1.26807 1.27643 1.29106 1.29590 1.30128 1.30809 1.31521 1.31796 1.33479 1.34684 1.35907 1.36606 1.37501 1.38167 1.39227 1.40520 1.41201 1.41490 1.42560 1.43525 1.44260 1.45602 1.45833 1.46649 1.46826 1.47991 1.48421 1.49058 1.50567 1.50736 1.51347 1.51724 1.53251 1.53454 1.55276 1.55729 1.56945 1.57990 1.58317 1.58652 1.59898 1.60596 1.60786 1.61413 1.61869 1.62281 1.63298 1.63524 1.64544 1.65300 1.65739 1.66105 1.66806 1.66877 1.67136 1.67930 1.68498 1.69930 1.70114 1.70992 1.71758 1.72378 1.72776 1.73840 1.74398 1.75033 1.76424 1.77422 1.78181 1.78468 1.79054 1.80288 1.80906 1.81830 1.82964 1.83265 1.83724 1.84571 1.84930 1.86404 1.86947 1.88423 1.89637 1.90163 1.91167 1.91486 1.93023 1.93289 1.95756 1.96636 1.97856 1.98326 1.98558 1.99777 2.00606 2.01060 2.02525 2.04209 2.05169 2.05623 2.07224 2.07629 2.08013 2.09833 2.11282 2.12596 2.13695 2.14259 2.15218 2.15526 2.17004 2.18198 2.19547 2.20241 2.20926 2.22312 2.24240 2.25145 2.26434 2.27771 2.30435 2.34716 2.34909 2.36322 2.38569 2.40589 2.41903 2.43206 2.43967 2.45583 2.46526 2.47384 2.48613 2.48969 2.49586 2.51970 2.52134 2.52682 2.52945 2.53729 2.54295 2.54699 2.55467 2.55859 2.56116 2.56510 2.57651 2.58414 2.59417 2.59443 2.62329 2.63526 2.64103 2.64296 2.65241 2.66158 2.66733 2.67122 2.67477 2.69809 2.70902 2.71356 2.73638 2.74068 2.74818 2.75889 2.76629 2.77136 2.77743 2.79423 2.80221 2.81567 2.82364 2.82782 2.84164 2.84453 2.86413 2.86804 2.88574 2.88927 2.89463 2.90543 2.91389 2.91589 2.92404 2.93358 2.93666 2.94045 2.95732 2.96467 2.97137 2.97725 2.99028 3.00082 3.01130 3.01707 3.02824 3.03179 3.04886 3.06875 3.07413 3.09135 3.11408 3.12584 3.15364 3.17217 3.17392 3.19247 3.21486 3.23861 3.24797 3.25999 3.27701 3.32522 3.34619 3.35317 3.37258 3.38046 3.39458 3.42201 3.47900 3.48809 3.51253 3.53863 3.55535 3.55766 3.59517 3.60316 3.61597 3.63928 3.70625 3.71017 3.73245 3.76760 3.78147 3.78340 3.79875 3.82429 3.83825 3.84819 3.85104 3.85439 3.85907 3.86181 3.89639 3.92526 3.95388 3.97818 4.00319 4.06341 4.09164 4.11830 4.14970 4.15697 4.17096 4.27854 4.31218 4.33838 4.57409 4.61513 4.69561 4.89809 4.95127 5.08225 5.09472 5.10991 5.11576 5.16801 5.23127 5.32326 5.36895 5.41922 5.66260 5.76894 5.85749 5.91692 23.57254 23.72843 23.82126 23.83606 23.86464 23.86911 23.87155 23.88753 23.90280 23.91901 23.96001 23.97578 24.00200 24.00846 24.03127 24.27545 25.13178 35.50295 35.60191 49.92942 50.01098 50.04661 50.06860 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 O O O O N N 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 0.017419 -0.243663 -0.404903 -0.410214 0.056996 0.100401 -0.001890 0.225016 0.222280 -0.278373 -0.699283 -0.431545 -0.642017 0.705931 -0.670005 -0.957497 -0.000123 0.162984 -0.087417 -0.280000 -0.655561 1.447763 -1.233217 0.190421 0.190543 0.154234 0.162552 0.161868 0.159272 0.160228 0.155870 0.146347 0.164539 0.151879 0.151747 0.172351 0.180108 0.170354 0.216112 0.227459 0.243881 0.231806 0.231699 0.227700 0.205948 -0.00000 2.3671 2.5915 -1.1534 3.6945 -107.8528 -130.0341 -156.4607 1.1406 8.5084 7.0902 23.5964 1.4151 -25.0115 1.1406 8.5084 7.0902 51.4825 -16.0405 -9.3557 15.8230 -20.5593 4.3813 -21.1708 31.5514 -8.7122 3.0776 -5712.6811 -2279.5420 -1264.9666 -130.4878 30.3966 97.0737 80.0669 26.5555 40.7789 -1473.4134 -1229.4030 -684.5956 -1.1085 -1.6751 17.6114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Imiprothrin_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7786458 RMSD=3.088e-09 Dipole=-0.8807719,-1.052037,-0.4797857 Quadrupole=18.3601294,0.4639449,-18.8240743,1.2629171,-3.06638,-6.2473395 PG=C01 [X(C17H22N2O4)] 0 0.9237592818 1.7734136835 -0.9800701729 0 1.2115619187 1.0157365382 1.1266539047 0 -1.5729895313 2.1504723686 2.0326612759 0 -1.7454859205 0.9052231393 -2.3879080805 0 -1.3458816492 1.708601462 -0.2336443649 0 -3.0397822469 0.298230742 -0.5572693177 0 3.9384103913 -0.1559143182 0.1365559485 0 2.9354054759 -1.1820663034 -0.2909103702 0 2.7018860427 0.3137149486 -0.6393198904 0 5.23837095 -0.0777208592 -0.6452069317 0 4.1037969796 0.1870755531 1.6043697388 0 2.0687042591 -1.9217895129 0.6703000728 0 1.5795214226 1.0384369529 -0.0282857077 0 0.8153383805 -2.3252695993 0.4224445434 0 0.0189471736 -3.0994735795 1.4390623742 0 0.0864994256 -2.02348415 -0.858962753 0 -0.2119456841 2.5403520024 -0.5572975927 0 -1.9071876533 1.5708813691 1.0207922126 0 -2.03542411 0.9414815311 -1.2039896686 0 -3.0396832759 0.5758503977 0.8689942395 0 -3.915080238 -0.6800629012 -1.1866288272 0 -3.6724926534 -2.0420648769 -0.7040085509 0 -3.4640992075 -3.1488246294 -0.283449 0 3.2050775341 -1.7450259356 -1.1814311605 0 2.8632625844 0.5730789412 -1.6777136029 0 5.0949462721 -0.3270952965 -1.6999126756 0 5.6642251447 0.929381312 -0.5878513446 0 5.9706328331 -0.7777156444 -0.2288157877 0 4.4842572968 1.2076369408 1.7135394553 0 3.1751382314 0.1134342846 2.1659713471 0 4.835592749 -0.4919020154 2.0548063271 0 2.5100188747 -2.1586129054 1.6354922413 0 -0.3006400935 -4.0654503251 1.029616307 0 0.5884994746 -3.2848350057 2.3530263612 0 -0.8955871943 -2.5570182367 1.7068736439 0 -0.2282576392 -2.951147867 -1.3513365896 0 -0.8315836449 -1.4690206913 -0.6444408169 0 0.6786029598 -1.4436055011 -1.5667580994 0 0.0246220955 3.1380205293 0.321453112 0 -0.446357275 3.1724640173 -1.4101573185 0 -2.8302140836 -0.3180551734 1.4647359908 0 -3.9818261147 1.0166193128 1.2054408128 0 -3.7487964478 -0.6264233667 -2.2644188668 0 -4.9572783343 -0.4023714703 -1.0005118504 0 -3.2757365714 -4.1334276787 0.0797698367 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9238,1.7734,-.9801;1.2116,1.0157,1.1267;-1.573,2.1505,2.0327;-1.7455,.9052,-2.3879;-1.3459,1.7086,-.2336;-3.0398,.2982,-.5573;3.9384,-.1559,.1366;2.9354,-1.1821,-.2909;2.7019,.3137,-.6393;5.2384,-.0777,-.6452;4.1038,.1871,1.6044;2.0687,-1.9218,.6703;1.5795,1.0384,-.0283;.8153,-2.3253,.4224;.0189,-3.0995,1.4391;.0865,-2.0235,-.859;-.2119,2.5404,-.5573;-1.9072,1.5709,1.0208;-2.0354,.9415,-1.204;-3.0397,.5758,.869;-3.9151,-.6801,-1.1866;-3.6725,-2.0421,-.704;-3.4641,-3.1488,-.2834;3.2051,-1.745,-1.1814;2.8633,.5731,-1.6777;5.0949,-.3271,-1.6999;5.6642,.9294,-.5879;5.9706,-.7777,-.2288;4.4843,1.2076,1.7135;3.1751,.1134,2.166;4.8356,-.4919,2.0548;2.51,-2.1586,1.6355;-.3006,-4.0655,1.0296;.5885,-3.2848,2.353;-.8956,-2.557,1.7069;-.2283,-2.9511,-1.3513;-.8316,-1.469,-.6444;.6786,-1.4436,-1.5668;.0246,3.138,.3215;-.4464,3.1725,-1.4102;-2.8302,-.3181,1.4647;-3.9818,1.0166,1.2054;-3.7488,-.6264,-2.2644;-4.9573,-.4024,-1.0005;-3.2757,-4.1334,.0798; 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 Imiprothrin_RS CONF5 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2057.7276281382 45 45 45 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 -0.0544627107 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257253 0.000000 3.930964 3.140414 0.000000 3.140164 4.594398 4.595850 0.000000 2.390109 2.978421 2.320123 2.333656 0.000000 4.250245 4.628643 3.505713 2.322688 2.227819 0.000000 3.749304 3.128700 6.268187 6.309169 5.615800 7.027291 0.000000 3.640951 3.132325 6.068808 5.537592 5.166107 6.161582 1.497242 0.000000 2.325632 2.415070 5.365419 4.815242 4.300547 5.742275 1.533469 1.553474 0.000000 4.706879 4.533247 7.650520 7.264809 6.834670 8.287152 1.518935 2.578518 2.566518 0.000000 4.394137 3.046295 6.021982 7.118155 5.949146 7.464299 1.516401 2.613766 2.648686 2.533371 0.000000 4.205847 3.093867 5.630389 5.647361 5.065200 5.703687 2.626595 1.490734 2.667115 3.895887 3.075939 0.000000 1.369711 1.212351 3.927143 4.079367 3.008201 4.708046 2.649152 2.614962 1.469111 3.874736 3.124475 3.080627 0.000000 4.333360 3.437328 5.322516 4.989187 4.623142 4.764929 3.813321 2.512066 3.413304 5.074896 4.303811 1.339834 3.478743 0.000000 5.515063 4.295915 5.518021 5.813478 5.270511 4.988543 5.071810 3.895508 4.813283 6.381031 5.245448 2.485848 4.659486 1.505703 0.000000 3.890001 3.800698 5.342032 3.777720 4.046134 3.905767 4.395008 3.024390 3.514397 5.511213 5.205119 2.505618 3.506351 1.504754 2.538353 0.000000 1.434140 2.680768 2.951666 2.894223 1.443042 3.608846 4.997673 4.881924 3.668113 6.047147 5.369949 5.159367 2.396864 5.068479 5.987186 4.583522 0.000000 3.472568 3.169541 1.213051 3.476850 1.381174 2.322216 6.159116 5.722761 5.057667 7.520136 6.195758 5.303707 3.679837 4.790633 5.069237 4.519705 2.510794 0.000000 3.082048 3.997541 3.485888 1.219443 1.416161 1.356744 6.219971 5.481999 4.811969 7.366078 6.793088 5.343702 3.802566 4.630745 5.247426 3.662325 2.509915 2.315652 0.000000 4.534542 4.281702 2.446374 3.520063 2.316873 1.453031 7.054483 6.335403 5.942167 8.440743 7.191748 5.689755 4.728229 4.845317 4.815413 4.417623 3.726885 1.515149 2.332270 0.000000 5.429234 5.874476 4.884787 2.943356 3.635200 1.455781 7.981407 6.927010 6.713522 9.189212 8.534869 6.387155 5.872448 5.260483 5.312662 4.233767 4.947761 3.737792 2.482502 2.563050 0.000000 5.979935 6.046111 5.429056 3.903252 4.438678 2.428752 7.886061 6.676419 6.796071 9.124998 8.412393 5.904620 6.126153 4.635702 4.397453 3.762230 5.744167 4.375457 3.439698 3.119017 1.465203 0.000000 6.630763 6.418237 6.084670 4.880336 5.299426 3.483850 7.995690 6.694913 7.080621 9.235558 8.483227 5.746927 6.560212 4.414761 3.886012 3.768867 6.558828 5.138156 4.429347 3.921920 2.667190 1.202171 0.000000 4.198140 4.113778 6.952354 5.743473 5.791120 6.600208 2.190923 1.087508 2.187579 2.683603 3.507335 2.179793 3.423426 2.935976 4.341997 3.147547 5.516344 6.479219 5.889031 6.970491 7.199362 6.900517 6.874223 0.000000 2.385201 3.284591 5.994613 4.674961 4.592564 6.014722 2.231356 2.238071 1.082393 2.670346 3.529872 3.516939 2.141299 4.123722 5.593931 3.888818 3.818691 5.570883 4.935308 6.428880 6.910677 7.106559 7.472085 2.395150 0.000000 4.725369 4.987319 8.033170 6.984516 6.912183 8.238354 2.177038 2.716593 2.694853 1.093235 3.487840 4.161622 4.125194 5.178044 6.580654 5.354388 6.139294 7.748189 7.259298 8.578274 9.031535 8.988934 9.122817 2.418875 2.406495 0.000000 4.830967 4.772127 7.793294 7.625261 7.062170 8.726914 2.163578 3.463068 3.026078 1.094941 2.791377 4.758139 4.124295 5.926648 7.225594 6.316957 6.093073 7.766952 7.724272 8.832067 9.732006 9.798841 10.002536 3.681331 3.026573 1.771861 0.000000 5.704698 5.263319 8.402071 8.187335 7.727430 9.080370 2.156400 3.062672 3.470510 1.095254 2.788632 4.164416 4.756099 5.421819 6.602646 6.047483 7.024368 8.314895 8.246427 9.177316 9.932485 9.737261 9.728274 3.080822 3.685065 1.770314 1.771150 0.000000 4.500309 3.330435 6.138487 7.464786 6.167091 7.911685 2.155017 3.482448 3.084135 2.790075 1.094629 4.088588 3.391176 5.254457 6.210115 6.033091 5.383972 6.439131 7.147661 7.597506 9.084231 9.107012 9.281330 4.328438 3.811940 3.792097 2.601182 3.150187 0.000000 4.209729 2.397908 5.168367 6.751095 5.361188 6.787888 2.184871 2.787842 2.851971 3.492305 1.087762 2.757420 2.866424 3.815209 4.562096 4.822482 4.977797 5.409771 6.260372 6.365531 7.882941 7.731301 7.792398 3.828822 3.883613 4.338754 3.800640 3.787340 1.765153 0.000000 5.444683 4.033366 6.931995 8.062274 6.949090 8.334793 2.144180 3.096680 3.529878 2.761132 1.095184 3.408388 4.157308 4.710444 5.511683 5.778381 6.441684 7.126665 7.738554 8.035311 9.333627 9.077532 9.022836 3.834336 4.353846 3.767272 3.112927 2.566113 1.768709 1.770847 0.000000 4.981789 3.467189 5.949531 6.609400 5.772087 6.453261 2.880610 2.201278 3.365113 4.120146 2.836080 1.087400 3.722245 2.090742 2.670064 3.480519 5.856423 5.813665 6.191470 6.234100 7.171637 6.611376 6.352397 2.930737 4.308626 4.600134 4.942467 4.166338 3.903248 2.426106 2.891720 0.000000 6.295262 5.302323 6.423602 6.202793 6.002336 5.390994 5.835373 4.530970 5.565752 7.027636 6.149259 3.215304 5.541104 2.154598 1.096765 2.808244 6.794320 5.860828 5.750464 5.391644 5.425566 4.297550 3.545676 4.750069 6.233448 7.109007 7.946330 7.191781 7.153212 5.552964 6.340517 3.450061 0.000000 6.066944 4.515209 5.858091 6.743926 5.947025 5.871338 5.091639 4.113393 5.135183 6.395021 4.997196 2.623064 5.034228 2.167803 1.092739 3.487103 6.560755 5.619723 6.115479 5.501905 6.292553 5.389434 4.836637 4.659387 6.025356 6.744079 7.222975 6.474482 5.980650 4.274801 5.091877 2.339972 1.775202 0.000000 5.411315 4.188235 4.767125 5.429243 4.707854 4.228045 5.621275 4.534108 5.165999 7.021726 5.703893 3.203908 4.697259 2.151914 1.096519 2.798691 5.619343 4.305067 4.691679 3.887680 4.583956 3.713318 3.302858 5.081052 5.948268 7.243289 7.775081 7.352400 6.566232 4.890081 6.101818 3.429574 1.757273 1.774752 0.000000 4.877137 4.893842 6.267876 4.271775 4.920527 4.369631 5.233381 3.776628 4.444327 6.216046 6.111575 3.228409 4.575513 2.151073 2.805252 1.096387 5.548634 5.375365 4.294197 5.027295 4.333315 3.620528 3.413229 3.642992 4.699382 5.945053 7.096673 6.664091 6.992621 5.774619 6.579687 4.128852 2.629800 3.807984 3.154888 0.000000 3.702331 3.672225 4.562597 3.084142 3.245079 2.829650 5.008697 3.794408 3.957724 6.227364 5.670784 3.216398 3.532764 2.140971 2.778986 1.093767 4.057908 3.629178 2.751881 3.368633 3.228680 2.898740 3.143596 4.081565 4.346230 6.127134 6.924671 6.849876 6.401776 5.143579 6.352762 4.103650 3.134616 3.781353 2.591624 1.749401 0.000000 3.279256 3.686038 5.562633 3.473829 3.976448 4.228410 3.896893 2.605638 2.835840 4.848338 4.944404 2.676840 3.055992 2.180127 3.494567 1.089872 4.205235 4.740133 3.631279 4.882289 4.672197 4.475994 4.660111 2.573403 2.975242 4.557237 5.607651 5.499007 5.680884 4.752929 5.594822 3.757623 3.817610 4.331623 3.799267 1.772424 1.769740 0.000000 2.089154 2.561496 2.540836 3.931832 2.056612 4.269325 5.118782 5.245074 4.008432 6.201500 5.195538 5.468240 2.635959 5.521139 6.336830 5.295124 1.088749 2.583968 3.375729 4.031685 5.689756 6.446202 7.215366 6.018148 4.316651 6.465380 6.124544 7.140786 5.054961 4.740899 6.271068 5.996517 7.245501 6.760053 5.932929 6.319822 4.784440 4.998433 0.000000 2.004878 3.719621 3.763877 2.790002 2.082359 3.964150 5.718095 5.625919 4.321814 6.592798 6.221240 6.050228 3.250819 5.930884 6.904474 5.252202 1.087145 3.257086 2.746802 4.319985 5.188831 6.172350 7.094711 6.129192 4.216868 6.560253 6.561008 7.627401 6.158651 5.938147 7.302914 6.814435 7.639446 7.545144 6.537940 6.127777 4.719968 4.753752 1.794849 0.000000 4.944050 4.269573 2.827858 4.185201 3.032338 2.124202 6.899611 6.088611 5.952337 8.343362 6.953788 5.215601 4.849222 4.290144 3.981792 4.100644 4.372006 2.148754 3.056177 1.094465 2.887511 2.895703 3.386918 6.742640 6.563900 8.533654 8.827497 8.974091 7.476037 6.061532 7.690449 5.651097 4.542141 4.612856 2.968900 4.651195 3.125360 4.771647 4.626191 5.111899 0.000000 5.423464 5.193986 2.787904 4.233885 3.081884 2.123835 8.077592 7.410896 6.969162 9.467550 8.137849 6.747558 5.696591 5.898652 5.744823 5.482268 4.431818 2.155325 3.098303 1.093209 2.933459 3.619010 4.453735 8.060734 7.440736 9.624679 9.811718 10.214116 8.483467 7.277397 8.985763 7.239551 6.277697 6.380230 4.748388 6.030718 4.418653 5.954611 4.618810 4.897812 1.781797 0.000000 5.407545 6.229062 5.559693 2.524766 3.917957 2.066893 8.067169 6.991569 6.718341 9.148339 8.791617 6.643332 6.013570 5.562072 5.833322 4.317011 5.045002 4.360308 2.553132 3.430245 1.091860 2.108256 3.219907 7.126044 6.745543 8.866795 9.686918 9.931459 9.325830 8.253279 9.610699 7.531911 5.879401 6.870232 5.257296 4.316510 3.441574 4.555917 5.924226 5.105626 3.852983 3.846273 0.000000 6.270651 6.677608 5.212539 3.735008 4.252820 2.089043 8.971452 7.962783 7.701041 10.207003 9.446478 7.380019 6.763941 6.248636 6.163498 5.299786 5.601271 4.157217 3.222511 2.851165 1.094499 2.104087 3.207299 8.274026 7.910181 10.076807 10.712618 10.961553 9.954938 8.742361 10.258816 8.111315 6.262894 7.092987 5.335707 5.383584 4.276200 5.759163 6.253103 5.770240 3.257140 2.798440 1.762977 0.000000 7.324602 6.909827 6.797097 5.815419 6.160509 4.483424 8.238189 6.886670 7.485061 9.458561 8.686119 5.814045 7.094603 4.485951 3.711021 4.078935 7.371025 5.941178 5.379695 4.780784 3.733397 2.268374 1.066232 7.021114 7.932671 9.366097 10.295663 9.841310 9.561050 8.000116 9.107971 6.308338 3.123784 4.562908 3.285977 3.568330 3.687469 5.057964 7.989039 7.975044 4.083343 5.318711 4.244772 4.232655 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8052,-1.8899,-.918;-1.2697,-1.0201,1.1125;1.4112,-2.1231,2.3202;1.9874,-1.1143,-2.1264;1.3901,-1.8002,.0227;3.1215,-.4197,-.2222;-3.8853,.1149,-.1756;-2.8372,1.1106,-.5651;-2.5903,-.4029,-.813;-5.1119,.0038,-1.0646;-4.1835,-.1489,1.2876;-2.0507,1.8946,.4295;-1.5344,-1.1015,-.0678;-.776,2.2764,.2733;-.064,3.0982,1.3149;.0599,1.9027,-.9209;.2801,-2.6406,-.3566;1.8399,-1.5999,1.3132;2.1712,-1.0898,-.9212;2.9923,-.6216,1.211;4.0597,.5184,-.8214;3.7905,1.9055,-.4338;3.5579,3.0342,-.0916;-3.0209,1.6275,-1.5042;-2.6621,-.7158,-1.8467;-4.8731,.1962,-2.1139;-5.5522,-.9961,-.9929;-5.8703,.7295,-.7519;-4.5834,-1.1599,1.4156;-3.3074,-.0516,1.9249;-4.9447,.5575,1.6353;-2.5729,2.1849,1.338;.3011,4.0391,.8857;-.71,3.3352,2.1638;.8172,2.5648,1.6908;.4271,2.801,-1.431;.9493,1.3545,-.5971;-.4737,1.29,-1.6473;-.0397,-3.1895,.5276;.582,-3.3184,-1.1512;2.7409,.3039,1.7384;3.8961,-1.0499,1.6523;3.9887,.4089,-1.9054;5.0783,.2443,-.5292;3.3491,4.0378,.2016; 0.3964671 0.1930757 0.1612804 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= 638 RedAO= T EigKep= 1.42D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77864584447 -1071.77864584 1 1.067281507766e+03 -6.615303564343e+03 2.418566096902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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 5.0074 247.60 0.0028 0.000 85 86 0.70505 -1071.59462598 2 Singlet-A 5.0431 245.85 0.0868 0.000 85 87 0.68625 3 Singlet-A 5.4839 226.09 0.0006 0.000 78 86 -0.21925 80 86 -0.19028 81 86 0.20177 82 86 0.55768 83 86 0.17112 4 Singlet-A 5.7029 217.41 0.0076 0.000 79 87 -0.13906 81 87 0.40559 82 87 -0.17244 83 87 -0.38303 84 87 0.18566 85 87 -0.12204 85 88 -0.17802 5 Singlet-A 5.7127 217.03 0.0045 0.000 81 87 0.11602 83 87 -0.10644 85 88 0.58519 85 89 0.23499 85 91 0.18244 6 Singlet-A 5.7650 215.06 0.0623 0.000 84 86 0.69229 7 Singlet-A 5.9319 209.01 0.0063 0.000 85 88 -0.27155 85 89 0.59526 85 90 -0.21277 85 91 0.12269 8 Singlet-A 6.0681 204.32 0.1688 0.000 85 89 -0.28066 85 90 -0.42030 85 91 0.44270 9 Singlet-A 6.0857 203.73 0.0067 0.000 85 88 -0.16154 85 90 0.50085 85 91 0.44693 10 Singlet-A 6.1902 200.29 0.0019 0.000 81 87 -0.29891 82 87 0.21361 83 87 -0.19325 84 87 0.53529 85 91 0.10838 PT28660.200S Thu Sep 5 00:34:13 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0.08157 0.08694 0.09014 0.09294 0.10126 0.10399 0.10662 0.10800 0.11190 0.11374 0.11752 0.12359 0.12390 0.12420 0.13049 0.13271 0.13614 0.13907 0.14412 0.14652 0.14938 0.15258 0.15307 0.15559 0.16006 0.16208 0.16374 0.16947 0.17170 0.17220 0.17513 0.17685 0.18122 0.18303 0.18700 0.18732 0.19013 0.19316 0.19758 0.19861 0.20035 0.20283 0.20675 0.20931 0.21187 0.21332 0.21871 0.21975 0.22120 0.22552 0.22643 0.23027 0.23138 0.23447 0.23642 0.23940 0.24294 0.24389 0.24592 0.24850 0.25194 0.25652 0.25887 0.25972 0.26292 0.26453 0.27015 0.27173 0.27429 0.27570 0.27884 0.28506 0.28728 0.29120 0.29678 0.29998 0.30222 0.30471 0.30673 0.31144 0.31560 0.31999 0.32164 0.32244 0.32596 0.33011 0.33283 0.33616 0.34052 0.34634 0.35053 0.35557 0.35762 0.35850 0.36710 0.36766 0.37332 0.37757 0.38337 0.38738 0.39289 0.39919 0.40338 0.40835 0.41816 0.42274 0.42895 0.43329 0.43928 0.44472 0.44964 0.45144 0.45272 0.45847 0.46757 0.47145 0.47929 0.48339 0.49507 0.50077 0.50755 0.51125 0.52141 0.53152 0.53244 0.54849 0.55715 0.56113 0.57024 0.57275 0.57415 0.58139 0.58649 0.59462 0.59881 0.60191 0.60847 0.61095 0.61389 0.61916 0.62904 0.63799 0.64034 0.64822 0.65659 0.65974 0.66384 0.66791 0.66981 0.67496 0.67554 0.68108 0.68833 0.69136 0.69436 0.69623 0.69899 0.70626 0.70757 0.71419 0.72020 0.72108 0.72365 0.72637 0.72938 0.73219 0.73757 0.74548 0.74841 0.75353 0.75939 0.76566 0.76881 0.77588 0.78169 0.78271 0.79197 0.80055 0.80115 0.80615 0.81017 0.81977 0.82357 0.84077 0.85267 0.86012 0.87095 0.87750 0.89446 0.89829 0.90816 0.92173 0.92871 0.93892 0.95077 0.95567 0.95973 0.97392 0.98751 0.99777 1.00258 1.01607 1.01950 1.02839 1.04347 1.04523 1.05901 1.06632 1.08973 1.09406 1.10232 1.10916 1.11606 1.12306 1.12911 1.13716 1.15470 1.16205 1.16668 1.17769 1.19278 1.19577 1.20558 1.22022 1.23100 1.23425 1.24873 1.25611 1.26011 1.26807 1.27643 1.29106 1.29590 1.30128 1.30809 1.31521 1.31796 1.33479 1.34684 1.35907 1.36606 1.37501 1.38167 1.39227 1.40520 1.41201 1.41490 1.42560 1.43525 1.44260 1.45602 1.45833 1.46649 1.46826 1.47991 1.48421 1.49058 1.50567 1.50736 1.51347 1.51724 1.53251 1.53454 1.55276 1.55729 1.56945 1.57990 1.58317 1.58652 1.59898 1.60596 1.60786 1.61413 1.61869 1.62281 1.63298 1.63524 1.64544 1.65300 1.65739 1.66105 1.66806 1.66877 1.67136 1.67930 1.68498 1.69930 1.70114 1.70992 1.71758 1.72378 1.72776 1.73840 1.74398 1.75033 1.76424 1.77422 1.78181 1.78468 1.79054 1.80288 1.80906 1.81830 1.82964 1.83265 1.83724 1.84571 1.84930 1.86404 1.86947 1.88423 1.89637 1.90163 1.91167 1.91486 1.93023 1.93289 1.95756 1.96636 1.97856 1.98326 1.98558 1.99777 2.00606 2.01060 2.02525 2.04209 2.05169 2.05623 2.07224 2.07629 2.08013 2.09833 2.11282 2.12596 2.13695 2.14259 2.15218 2.15526 2.17004 2.18198 2.19547 2.20241 2.20926 2.22312 2.24240 2.25145 2.26434 2.27771 2.30435 2.34716 2.34909 2.36322 2.38569 2.40589 2.41903 2.43206 2.43967 2.45583 2.46526 2.47384 2.48613 2.48969 2.49586 2.51970 2.52134 2.52682 2.52945 2.53729 2.54295 2.54699 2.55467 2.55859 2.56116 2.56510 2.57651 2.58414 2.59417 2.59443 2.62329 2.63526 2.64103 2.64296 2.65241 2.66158 2.66733 2.67122 2.67477 2.69809 2.70902 2.71356 2.73638 2.74068 2.74818 2.75889 2.76629 2.77136 2.77743 2.79423 2.80221 2.81567 2.82364 2.82782 2.84164 2.84453 2.86413 2.86804 2.88574 2.88927 2.89463 2.90543 2.91389 2.91589 2.92404 2.93358 2.93666 2.94045 2.95732 2.96467 2.97137 2.97725 2.99028 3.00082 3.01130 3.01707 3.02824 3.03179 3.04886 3.06875 3.07413 3.09135 3.11408 3.12584 3.15364 3.17217 3.17392 3.19247 3.21486 3.23861 3.24797 3.25999 3.27701 3.32522 3.34619 3.35317 3.37258 3.38046 3.39458 3.42201 3.47900 3.48809 3.51253 3.53863 3.55535 3.55766 3.59517 3.60316 3.61597 3.63928 3.70625 3.71017 3.73245 3.76760 3.78147 3.78340 3.79875 3.82429 3.83825 3.84819 3.85104 3.85439 3.85907 3.86181 3.89639 3.92526 3.95388 3.97818 4.00319 4.06341 4.09164 4.11830 4.14970 4.15697 4.17096 4.27854 4.31218 4.33838 4.57409 4.61513 4.69561 4.89809 4.95127 5.08225 5.09472 5.10991 5.11576 5.16801 5.23127 5.32326 5.36895 5.41922 5.66260 5.76894 5.85749 5.91692 23.57254 23.72843 23.82126 23.83606 23.86464 23.86911 23.87155 23.88753 23.90280 23.91901 23.96001 23.97578 24.00200 24.00846 24.03127 24.27545 25.13178 35.50295 35.60191 49.92942 50.01098 50.04661 50.06860 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 O O O O N N 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 0.017419 -0.243663 -0.404903 -0.410214 0.056996 0.100401 -0.001890 0.225016 0.222280 -0.278373 -0.699283 -0.431545 -0.642017 0.705931 -0.670005 -0.957497 -0.000123 0.162984 -0.087417 -0.280000 -0.655561 1.447763 -1.233217 0.190421 0.190543 0.154234 0.162552 0.161868 0.159272 0.160228 0.155870 0.146347 0.164539 0.151879 0.151747 0.172351 0.180108 0.170354 0.216112 0.227459 0.243881 0.231806 0.231699 0.227700 0.205948 -0.00000 2.3671 2.5915 -1.1534 3.6945 -107.8528 -130.0341 -156.4607 1.1406 8.5084 7.0902 23.5964 1.4151 -25.0115 1.1406 8.5084 7.0902 51.4825 -16.0405 -9.3557 15.8230 -20.5593 4.3813 -21.1708 31.5514 -8.7122 3.0776 -5712.6811 -2279.5420 -1264.9666 -130.4878 30.3966 97.0737 80.0669 26.5555 40.7789 -1473.4134 -1229.4030 -684.5956 -1.1085 -1.6751 17.6114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Imiprothrin_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7786458 RMSD=4.023e-09 PG=C01 [X(C17H22N2O4)] 0 0.9237592818 1.7734136835 -0.9800701729 0 1.2115619187 1.0157365382 1.1266539047 0 -1.5729895313 2.1504723686 2.0326612759 0 -1.7454859205 0.9052231393 -2.3879080805 0 -1.3458816492 1.708601462 -0.2336443649 0 -3.0397822469 0.298230742 -0.5572693177 0 3.9384103913 -0.1559143182 0.1365559485 0 2.9354054759 -1.1820663034 -0.2909103702 0 2.7018860427 0.3137149486 -0.6393198904 0 5.23837095 -0.0777208592 -0.6452069317 0 4.1037969796 0.1870755531 1.6043697388 0 2.0687042591 -1.9217895129 0.6703000728 0 1.5795214226 1.0384369529 -0.0282857077 0 0.8153383805 -2.3252695993 0.4224445434 0 0.0189471736 -3.0994735795 1.4390623742 0 0.0864994256 -2.02348415 -0.858962753 0 -0.2119456841 2.5403520024 -0.5572975927 0 -1.9071876533 1.5708813691 1.0207922126 0 -2.03542411 0.9414815311 -1.2039896686 0 -3.0396832759 0.5758503977 0.8689942395 0 -3.915080238 -0.6800629012 -1.1866288272 0 -3.6724926534 -2.0420648769 -0.7040085509 0 -3.4640992075 -3.1488246294 -0.283449 0 3.2050775341 -1.7450259356 -1.1814311605 0 2.8632625844 0.5730789412 -1.6777136029 0 5.0949462721 -0.3270952965 -1.6999126756 0 5.6642251447 0.929381312 -0.5878513446 0 5.9706328331 -0.7777156444 -0.2288157877 0 4.4842572968 1.2076369408 1.7135394553 0 3.1751382314 0.1134342846 2.1659713471 0 4.835592749 -0.4919020154 2.0548063271 0 2.5100188747 -2.1586129054 1.6354922413 0 -0.3006400935 -4.0654503251 1.029616307 0 0.5884994746 -3.2848350057 2.3530263612 0 -0.8955871943 -2.5570182367 1.7068736439 0 -0.2282576392 -2.951147867 -1.3513365896 0 -0.8315836449 -1.4690206913 -0.6444408169 0 0.6786029598 -1.4436055011 -1.5667580994 0 0.0246220955 3.1380205293 0.321453112 0 -0.446357275 3.1724640173 -1.4101573185 0 -2.8302140836 -0.3180551734 1.4647359908 0 -3.9818261147 1.0166193128 1.2054408128 0 -3.7487964478 -0.6264233667 -2.2644188668 0 -4.9572783343 -0.4023714703 -1.0005118504 0 -3.2757365714 -4.1334276787 0.0797698367 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9238,1.7734,-.9801;1.2116,1.0157,1.1267;-1.573,2.1505,2.0327;-1.7455,.9052,-2.3879;-1.3459,1.7086,-.2336;-3.0398,.2982,-.5573;3.9384,-.1559,.1366;2.9354,-1.1821,-.2909;2.7019,.3137,-.6393;5.2384,-.0777,-.6452;4.1038,.1871,1.6044;2.0687,-1.9218,.6703;1.5795,1.0384,-.0283;.8153,-2.3253,.4224;.0189,-3.0995,1.4391;.0865,-2.0235,-.859;-.2119,2.5404,-.5573;-1.9072,1.5709,1.0208;-2.0354,.9415,-1.204;-3.0397,.5758,.869;-3.9151,-.6801,-1.1866;-3.6725,-2.0421,-.704;-3.4641,-3.1488,-.2834;3.2051,-1.745,-1.1814;2.8633,.5731,-1.6777;5.0949,-.3271,-1.6999;5.6642,.9294,-.5879;5.9706,-.7777,-.2288;4.4843,1.2076,1.7135;3.1751,.1134,2.166;4.8356,-.4919,2.0548;2.51,-2.1586,1.6355;-.3006,-4.0655,1.0296;.5885,-3.2848,2.353;-.8956,-2.557,1.7069;-.2283,-2.9511,-1.3513;-.8316,-1.469,-.6444;.6786,-1.4436,-1.5668;.0246,3.138,.3215;-.4464,3.1725,-1.4102;-2.8302,-.3181,1.4647;-3.9818,1.0166,1.2054;-3.7488,-.6264,-2.2644;-4.9573,-.4024,-1.0005;-3.2757,-4.1334,.0798; 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 Imiprothrin_RS CONF5 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1233 A 1095 A 1095 1576 1233 85 85 2057.7276281382 45 45 45 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 -0.0544627107 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.257253 0.000000 3.930964 3.140414 0.000000 3.140164 4.594398 4.595850 0.000000 2.390109 2.978421 2.320123 2.333656 0.000000 4.250245 4.628643 3.505713 2.322688 2.227819 0.000000 3.749304 3.128700 6.268187 6.309169 5.615800 7.027291 0.000000 3.640951 3.132325 6.068808 5.537592 5.166107 6.161582 1.497242 0.000000 2.325632 2.415070 5.365419 4.815242 4.300547 5.742275 1.533469 1.553474 0.000000 4.706879 4.533247 7.650520 7.264809 6.834670 8.287152 1.518935 2.578518 2.566518 0.000000 4.394137 3.046295 6.021982 7.118155 5.949146 7.464299 1.516401 2.613766 2.648686 2.533371 0.000000 4.205847 3.093867 5.630389 5.647361 5.065200 5.703687 2.626595 1.490734 2.667115 3.895887 3.075939 0.000000 1.369711 1.212351 3.927143 4.079367 3.008201 4.708046 2.649152 2.614962 1.469111 3.874736 3.124475 3.080627 0.000000 4.333360 3.437328 5.322516 4.989187 4.623142 4.764929 3.813321 2.512066 3.413304 5.074896 4.303811 1.339834 3.478743 0.000000 5.515063 4.295915 5.518021 5.813478 5.270511 4.988543 5.071810 3.895508 4.813283 6.381031 5.245448 2.485848 4.659486 1.505703 0.000000 3.890001 3.800698 5.342032 3.777720 4.046134 3.905767 4.395008 3.024390 3.514397 5.511213 5.205119 2.505618 3.506351 1.504754 2.538353 0.000000 1.434140 2.680768 2.951666 2.894223 1.443042 3.608846 4.997673 4.881924 3.668113 6.047147 5.369949 5.159367 2.396864 5.068479 5.987186 4.583522 0.000000 3.472568 3.169541 1.213051 3.476850 1.381174 2.322216 6.159116 5.722761 5.057667 7.520136 6.195758 5.303707 3.679837 4.790633 5.069237 4.519705 2.510794 0.000000 3.082048 3.997541 3.485888 1.219443 1.416161 1.356744 6.219971 5.481999 4.811969 7.366078 6.793088 5.343702 3.802566 4.630745 5.247426 3.662325 2.509915 2.315652 0.000000 4.534542 4.281702 2.446374 3.520063 2.316873 1.453031 7.054483 6.335403 5.942167 8.440743 7.191748 5.689755 4.728229 4.845317 4.815413 4.417623 3.726885 1.515149 2.332270 0.000000 5.429234 5.874476 4.884787 2.943356 3.635200 1.455781 7.981407 6.927010 6.713522 9.189212 8.534869 6.387155 5.872448 5.260483 5.312662 4.233767 4.947761 3.737792 2.482502 2.563050 0.000000 5.979935 6.046111 5.429056 3.903252 4.438678 2.428752 7.886061 6.676419 6.796071 9.124998 8.412393 5.904620 6.126153 4.635702 4.397453 3.762230 5.744167 4.375457 3.439698 3.119017 1.465203 0.000000 6.630763 6.418237 6.084670 4.880336 5.299426 3.483850 7.995690 6.694913 7.080621 9.235558 8.483227 5.746927 6.560212 4.414761 3.886012 3.768867 6.558828 5.138156 4.429347 3.921920 2.667190 1.202171 0.000000 4.198140 4.113778 6.952354 5.743473 5.791120 6.600208 2.190923 1.087508 2.187579 2.683603 3.507335 2.179793 3.423426 2.935976 4.341997 3.147547 5.516344 6.479219 5.889031 6.970491 7.199362 6.900517 6.874223 0.000000 2.385201 3.284591 5.994613 4.674961 4.592564 6.014722 2.231356 2.238071 1.082393 2.670346 3.529872 3.516939 2.141299 4.123722 5.593931 3.888818 3.818691 5.570883 4.935308 6.428880 6.910677 7.106559 7.472085 2.395150 0.000000 4.725369 4.987319 8.033170 6.984516 6.912183 8.238354 2.177038 2.716593 2.694853 1.093235 3.487840 4.161622 4.125194 5.178044 6.580654 5.354388 6.139294 7.748189 7.259298 8.578274 9.031535 8.988934 9.122817 2.418875 2.406495 0.000000 4.830967 4.772127 7.793294 7.625261 7.062170 8.726914 2.163578 3.463068 3.026078 1.094941 2.791377 4.758139 4.124295 5.926648 7.225594 6.316957 6.093073 7.766952 7.724272 8.832067 9.732006 9.798841 10.002536 3.681331 3.026573 1.771861 0.000000 5.704698 5.263319 8.402071 8.187335 7.727430 9.080370 2.156400 3.062672 3.470510 1.095254 2.788632 4.164416 4.756099 5.421819 6.602646 6.047483 7.024368 8.314895 8.246427 9.177316 9.932485 9.737261 9.728274 3.080822 3.685065 1.770314 1.771150 0.000000 4.500309 3.330435 6.138487 7.464786 6.167091 7.911685 2.155017 3.482448 3.084135 2.790075 1.094629 4.088588 3.391176 5.254457 6.210115 6.033091 5.383972 6.439131 7.147661 7.597506 9.084231 9.107012 9.281330 4.328438 3.811940 3.792097 2.601182 3.150187 0.000000 4.209729 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7.324602 6.909827 6.797097 5.815419 6.160509 4.483424 8.238189 6.886670 7.485061 9.458561 8.686119 5.814045 7.094603 4.485951 3.711021 4.078935 7.371025 5.941178 5.379695 4.780784 3.733397 2.268374 1.066232 7.021114 7.932671 9.366097 10.295663 9.841310 9.561050 8.000116 9.107971 6.308338 3.123784 4.562908 3.285977 3.568330 3.687469 5.057964 7.989039 7.975044 4.083343 5.318711 4.244772 4.232655 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8052,-1.8899,-.918;-1.2697,-1.0201,1.1125;1.4112,-2.1231,2.3202;1.9874,-1.1143,-2.1264;1.3901,-1.8002,.0227;3.1215,-.4197,-.2222;-3.8853,.1149,-.1756;-2.8372,1.1106,-.5651;-2.5903,-.4029,-.813;-5.1119,.0038,-1.0646;-4.1835,-.1489,1.2876;-2.0507,1.8946,.4295;-1.5344,-1.1015,-.0678;-.776,2.2764,.2733;-.064,3.0982,1.3149;.0599,1.9027,-.9209;.2801,-2.6406,-.3566;1.8399,-1.5999,1.3132;2.1712,-1.0898,-.9212;2.9923,-.6216,1.211;4.0597,.5184,-.8214;3.7905,1.9055,-.4338;3.5579,3.0342,-.0916;-3.0209,1.6275,-1.5042;-2.6621,-.7158,-1.8467;-4.8731,.1962,-2.1139;-5.5522,-.9961,-.9929;-5.8703,.7295,-.7519;-4.5834,-1.1599,1.4156;-3.3074,-.0516,1.9249;-4.9447,.5575,1.6353;-2.5729,2.1849,1.338;.3011,4.0391,.8857;-.71,3.3352,2.1638;.8172,2.5648,1.6908;.4271,2.801,-1.431;.9493,1.3545,-.5971;-.4737,1.29,-1.6473;-.0397,-3.1895,.5276;.582,-3.3184,-1.1512;2.7409,.3039,1.7384;3.8961,-1.0499,1.6523;3.9887,.4089,-1.9054;5.0783,.2443,-.5292;3.3491,4.0378,.2016; 0.3964671 0.1930757 0.1612804 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= 1095 RedAO= T EigKep= 1.02D-06 NBF= 1095 NBsUse= 1094 1.00D-06 EigRej= 8.26D-07 NBFU= 1094 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= 1219 1212 1213 1218 1219 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.78451533929 -1071.85035236802 -0.065837028732 -1071.85035443279 -0.000002064765 -1071.85062317900 -0.000268746214 -1071.85067401347 -0.000050834467 -1071.85067822306 -0.000004209588 -1071.85067850602 -0.000000282957 -1071.85067853629 -0.000000030276 -1071.85067853897 -0.000000002683 -1071.85067853924 -0.000000000261 -1071.85067853929 -0.000000000054 -1071.85067854 11 1.066968319929e+03 -6.615359497053e+03 2.418863184753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515752 LenY= 1410994230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.97012 0.97401 0.97952 0.98882 0.99400 1.00245 1.00560 1.00742 1.01757 1.02386 1.02472 1.03081 1.03682 1.04385 1.04896 1.05103 1.05194 1.05457 1.06345 1.06482 1.07222 1.07732 1.08616 1.08726 1.09694 1.09996 1.10660 1.11070 1.11352 1.11707 1.12242 1.12401 1.13109 1.13239 1.13615 1.13872 1.14928 1.15107 1.15677 1.16247 1.16422 1.16860 1.17403 1.17998 1.18533 1.18840 1.18990 1.19572 1.20098 1.20583 1.20719 1.21285 1.21558 1.22167 1.22779 1.22977 1.23507 1.23567 1.24241 1.24710 1.24930 1.25116 1.26097 1.26860 1.27133 1.27471 1.27662 1.28400 1.28837 1.29305 1.30284 1.30669 1.31121 1.31367 1.31948 1.32884 1.33358 1.33528 1.33761 1.34430 1.34614 1.34957 1.35957 1.36252 1.36582 1.37089 1.37708 1.37965 1.38534 1.39129 1.39788 1.39845 1.40589 1.40888 1.41121 1.41726 1.42289 1.42705 1.43159 1.43520 1.44244 1.44714 1.44949 1.45496 1.45975 1.46522 1.47583 1.47926 1.48409 1.48580 1.48927 1.49254 1.49735 1.50218 1.50767 1.51214 1.51635 1.51967 1.52526 1.52961 1.54101 1.54356 1.54619 1.55103 1.55596 1.56238 1.57025 1.57544 1.58814 1.59604 1.59736 1.60084 1.60333 1.60721 1.61827 1.62182 1.63540 1.63619 1.64207 1.64914 1.65657 1.66168 1.67116 1.67248 1.68855 1.69225 1.69450 1.70308 1.70760 1.71516 1.72201 1.73473 1.73602 1.74720 1.75445 1.75728 1.77718 1.78180 1.78706 1.79946 1.80004 1.80692 1.81255 1.81692 1.82517 1.83557 1.84216 1.84761 1.85796 1.85970 1.86792 1.87189 1.88025 1.88712 1.89125 1.89716 1.91377 1.91728 1.92627 1.93940 1.95086 1.95373 1.96299 1.96381 1.97001 1.97389 1.98740 1.98891 2.00233 2.01231 2.02249 2.02782 2.04006 2.04438 2.05406 2.06215 2.07125 2.08464 2.09098 2.10115 2.10615 2.12130 2.13319 2.13998 2.14193 2.15052 2.15942 2.16541 2.18014 2.18678 2.19789 2.20973 2.21448 2.21989 2.22243 2.23316 2.24880 2.25366 2.26844 2.27584 2.28140 2.30564 2.30890 2.32887 2.33707 2.34005 2.34389 2.36239 2.36775 2.37061 2.37698 2.39281 2.41063 2.41328 2.42581 2.43869 2.45387 2.46949 2.47366 2.48633 2.49745 2.50942 2.53075 2.54131 2.55476 2.56586 2.58313 2.59876 2.61138 2.61356 2.62791 2.63589 2.65650 2.66895 2.68690 2.69667 2.71152 2.73596 2.74345 2.75157 2.76047 2.76893 2.77554 2.78023 2.79124 2.79540 2.81697 2.83286 2.83450 2.83610 2.84798 2.86200 2.86727 2.87101 2.88097 2.88726 2.89232 2.90888 2.91207 2.91947 2.92305 2.92673 2.93307 2.94675 2.94826 2.95759 2.96185 2.96798 2.97358 2.97501 2.98577 2.99625 3.00110 3.00132 3.01203 3.01543 3.02219 3.03413 3.03519 3.03997 3.04553 3.04777 3.05708 3.06655 3.07343 3.07632 3.08738 3.09295 3.09688 3.10153 3.10543 3.11351 3.11936 3.13042 3.14244 3.14847 3.15059 3.15910 3.16552 3.17138 3.17389 3.18248 3.19682 3.19926 3.20800 3.21266 3.22082 3.22791 3.23327 3.23867 3.25510 3.26074 3.26359 3.26647 3.26911 3.27663 3.27866 3.28027 3.29267 3.29620 3.29817 3.31080 3.31725 3.32392 3.33106 3.33389 3.34231 3.35079 3.35762 3.36572 3.37579 3.39040 3.40155 3.40774 3.41337 3.41595 3.42146 3.42360 3.44308 3.45590 3.46464 3.47093 3.47303 3.47566 3.48968 3.50113 3.51120 3.51372 3.52510 3.53397 3.55356 3.56165 3.57090 3.57705 3.58147 3.59393 3.60319 3.60703 3.62016 3.63784 3.64714 3.65573 3.66637 3.67250 3.67752 3.68820 3.69543 3.70541 3.71435 3.72042 3.73082 3.73505 3.74313 3.75260 3.75484 3.76903 3.78169 3.78799 3.79496 3.81362 3.81809 3.82970 3.83699 3.84538 3.84833 3.85727 3.87249 3.88203 3.88712 3.88937 3.91259 3.91558 3.92743 3.94493 3.95502 3.96234 3.97000 3.98031 3.98841 3.99939 4.01027 4.01673 4.02418 4.02858 4.03527 4.05581 4.07877 4.08472 4.09600 4.10322 4.10947 4.11987 4.12961 4.14330 4.16049 4.17213 4.18401 4.19957 4.20752 4.21712 4.24377 4.25225 4.25640 4.27165 4.27891 4.28640 4.29706 4.30935 4.31251 4.32749 4.33975 4.35189 4.35424 4.36959 4.37903 4.38474 4.39262 4.39665 4.39995 4.40622 4.41003 4.41384 4.42266 4.43122 4.44117 4.44930 4.45172 4.45496 4.46534 4.47754 4.48898 4.49692 4.50181 4.51819 4.52336 4.53239 4.53523 4.54023 4.55187 4.55705 4.56066 4.57378 4.57768 4.58240 4.58511 4.58966 4.60229 4.60878 4.61845 4.62957 4.63191 4.64758 4.65031 4.66301 4.66934 4.68382 4.69223 4.70548 4.71347 4.72534 4.73641 4.74290 4.74761 4.76892 4.77347 4.78466 4.81116 4.82002 4.82112 4.84781 4.85323 4.86868 4.88710 4.89293 4.92812 4.93058 4.94612 4.98412 5.00013 5.03405 5.05052 5.06443 5.09061 5.10992 5.11755 5.12353 5.15069 5.15751 5.17154 5.19427 5.22516 5.28398 5.29855 5.34271 5.35841 5.36534 5.37440 5.40194 5.40867 5.43183 5.47152 5.47861 5.49771 5.52766 5.53556 5.55364 5.57509 5.58651 5.59555 5.60844 5.62301 5.62754 5.64768 5.65211 5.68357 5.69396 5.70663 5.73685 5.74430 5.75072 5.77353 5.78068 5.79006 5.79389 5.79929 5.80117 5.81020 5.81292 5.82971 5.84243 5.85598 5.87556 5.88583 5.89141 5.90765 5.91851 5.93535 5.96845 5.98679 6.00409 6.03224 6.05074 6.10618 6.11783 6.12500 6.17909 6.27922 6.33341 6.36260 6.37797 6.40633 6.46195 6.59091 6.72649 6.80492 6.90581 6.95083 7.03032 7.03304 7.04337 7.05454 7.14429 7.14809 7.15809 7.19004 7.21485 7.23553 7.25507 7.27953 7.28384 7.29122 7.31197 7.31817 7.32515 7.34264 7.35941 7.36420 7.36779 7.37567 7.39556 7.40001 7.40455 7.41116 7.43391 7.44948 7.45878 7.47339 7.50345 7.51231 7.52556 7.53823 7.55418 7.56576 7.58432 7.59513 7.62658 7.64483 7.66818 7.68423 7.69381 7.72100 7.73517 7.74400 7.76989 7.79451 7.83193 7.85465 7.88604 7.93804 7.93951 7.95864 7.97871 7.99502 8.01364 8.04462 8.05886 8.07568 8.09482 8.10276 8.11169 8.12783 8.13145 8.14289 8.15650 8.18773 8.21038 8.21635 8.22577 8.24030 8.26833 8.32866 8.39531 8.43975 8.45210 8.46462 8.50523 8.52915 8.56022 8.61649 8.64260 8.69411 8.73603 8.76099 9.05080 10.52714 10.56562 10.62482 10.67103 10.79661 10.96095 11.15513 11.35428 11.38667 11.74620 14.40192 14.40905 14.43378 14.44283 14.46289 14.47264 14.48461 14.53904 14.59980 14.68459 14.69038 14.71967 14.83011 14.84210 14.87704 14.97146 15.07076 15.10209 15.11501 15.23514 24.02622 24.23856 24.34716 24.42734 24.45293 24.46652 24.47122 24.54862 24.57392 24.65646 24.67790 24.77500 25.13431 25.18690 25.25791 25.75020 27.04204 36.11568 36.21356 50.24674 50.45860 50.48240 50.52231 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 O O O O N N 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 -0.546580 -0.734026 -0.850445 -0.830924 -0.686251 -0.635884 0.201709 0.412739 -0.239863 -0.310047 -0.571293 -0.734056 0.544320 0.353173 -0.579243 -0.781791 0.346366 0.689690 1.113614 0.182592 -0.540787 0.437708 -0.279093 0.140880 0.142041 0.150320 0.153760 0.155600 0.148914 0.181239 0.149166 0.139791 0.173282 0.138610 0.173994 0.164830 0.407316 0.179439 0.199342 0.192494 0.208385 0.180735 0.205685 0.187469 0.265080 -0.00000 2.3035 2.5602 -1.2562 3.6659 -107.9620 -129.8222 -156.0370 1.1053 8.3637 7.1580 23.3118 1.4515 -24.7633 1.1053 8.3637 7.1580 52.7044 -16.3889 -9.7754 15.4764 -20.7272 3.8893 -20.9565 30.6712 -9.1955 3.0458 -5715.4388 -2277.7840 -1261.7773 -131.2617 27.5547 95.0188 79.4629 25.3159 40.5825 -1470.2587 -1230.3013 -683.2825 -0.6621 -1.3837 17.7642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Imiprothrin_RS CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.8506785 RMSD=4.391e-09 Dipole=-0.8523437,-1.0415843,-0.5184548 Quadrupole=18.1329102,0.4857278,-18.618638,1.2434008,-2.9941301,-6.2899751 PG=C01 [X(C17H22N2O4)] 0 0.9237592818 1.7734136835 -0.9800701729 0 1.2115619187 1.0157365382 1.1266539047 0 -1.5729895313 2.1504723686 2.0326612759 0 -1.7454859205 0.9052231393 -2.3879080805 0 -1.3458816492 1.708601462 -0.2336443649 0 -3.0397822469 0.298230742 -0.5572693177 0 3.9384103913 -0.1559143182 0.1365559485 0 2.9354054759 -1.1820663034 -0.2909103702 0 2.7018860427 0.3137149486 -0.6393198904 0 5.23837095 -0.0777208592 -0.6452069317 0 4.1037969796 0.1870755531 1.6043697388 0 2.0687042591 -1.9217895129 0.6703000728 0 1.5795214226 1.0384369529 -0.0282857077 0 0.8153383805 -2.3252695993 0.4224445434 0 0.0189471736 -3.0994735795 1.4390623742 0 0.0864994256 -2.02348415 -0.858962753 0 -0.2119456841 2.5403520024 -0.5572975927 0 -1.9071876533 1.5708813691 1.0207922126 0 -2.03542411 0.9414815311 -1.2039896686 0 -3.0396832759 0.5758503977 0.8689942395 0 -3.915080238 -0.6800629012 -1.1866288272 0 -3.6724926534 -2.0420648769 -0.7040085509 0 -3.4640992075 -3.1488246294 -0.283449 0 3.2050775341 -1.7450259356 -1.1814311605 0 2.8632625844 0.5730789412 -1.6777136029 0 5.0949462721 -0.3270952965 -1.6999126756 0 5.6642251447 0.929381312 -0.5878513446 0 5.9706328331 -0.7777156444 -0.2288157877 0 4.4842572968 1.2076369408 1.7135394553 0 3.1751382314 0.1134342846 2.1659713471 0 4.835592749 -0.4919020154 2.0548063271 0 2.5100188747 -2.1586129054 1.6354922413 0 -0.3006400935 -4.0654503251 1.029616307 0 0.5884994746 -3.2848350057 2.3530263612 0 -0.8955871943 -2.5570182367 1.7068736439 0 -0.2282576392 -2.951147867 -1.3513365896 0 -0.8315836449 -1.4690206913 -0.6444408169 0 0.6786029598 -1.4436055011 -1.5667580994 0 0.0246220955 3.1380205293 0.321453112 0 -0.446357275 3.1724640173 -1.4101573185 0 -2.8302140836 -0.3180551734 1.4647359908 0 -3.9818261147 1.0166193128 1.2054408128 0 -3.7487964478 -0.6264233667 -2.2644188668 0 -4.9572783343 -0.4023714703 -1.0005118504 0 -3.2757365714 -4.1334276787 0.0797698367