Gaussian 16 GINC-DEPAZ21 APULGAR Optimization Tetramethrin_1R CONF12 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5852,1.9057,-1.2626;.3458,-.2368,-1.8632;-2.6549,.0575,-2.2626;-1.2057,2.8108,1.0545;-1.7213,1.65,-.8695;2.2033,-.1751,.8081;2.7929,-.9407,-.3474;2.2494,.4435,-.5785;.8851,-.6424,1.3767;3.1124,.4345,1.8459;4.2436,-1.1871,-.4702;.9855,.627,-1.3145;4.8303,-2.3642,-.7118;-.7235,2.2187,-1.7223;6.3226,-2.473,-.8043;4.1021,-3.6615,-.8909;-3.176,.1442,.0963;-2.7596,.9549,1.0698;-4.1292,-.9779,.2709;-3.1843,.8769,2.4882;-4.2767,-1.2918,1.7611;-4.415,-.0242,2.6032;-2.5208,.5498,-1.1713;-1.8074,1.9306,.4908;2.1526,-1.7374,-.7107;2.9622,1.2541,-.6931;1.0622,-1.3578,2.1818;.2493,-1.1354,.6423;.326,.1942,1.8024;3.4061,-.3149,2.5835;2.5975,1.2362,2.3782;4.0213,.8557,1.419;4.8867,-.3201,-.3485;-.8929,1.8822,-2.7441;-.778,3.3036,-1.6987;6.8178,-1.5176,-.6325;6.6271,-2.8408,-1.7875;6.7092,-3.1898,-.0753;3.0244,-3.5536,-.9918;4.2872,-4.3227,-.0404;4.4675,-4.1894,-1.7746;-5.0946,-.7026,-.1653;-3.7879,-1.8564,-.2812;-2.3563,.482,3.086;-3.3911,1.8747,2.8812;-5.1417,-1.9381,1.9134;-3.4008,-1.8543,2.0964;-4.578,-.2866,3.6491;-5.2982,.532,2.2775; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500816/Gau-400440.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500816/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tetramethrin_1R CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3408 1.422 1.2069 1.2047 1.206 1.4305 1.3931 1.3915 1.5064 1.519 1.5097 1.5083 1.5049 1.4766 1.0848 1.474 1.0855 1.0915 1.0893 1.0925 1.0917 1.0914 1.089 1.3372 1.0863 1.4991 1.4984 1.0891 1.0865 1.0898 1.093 1.093 1.0878 1.0931 1.0923 1.3336 1.4827 1.4835 1.4827 1.4812 1.53 1.0946 1.0923 1.5297 1.095 1.0922 1.5281 1.0904 1.0937 1.0905 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 118.1777 125.8099 123.0774 109.6051 118.2525 119.8212 119.7576 116.435 113.0931 122.217 113.5263 119.7062 114.2668 115.435 118.7127 114.8613 120.0545 117.7673 114.6699 109.8143 113.3168 110.885 107.177 107.3088 108.0962 110.4623 110.3696 112.9314 107.5598 107.8085 107.5061 126.3674 116.0462 117.5862 122.8108 110.8184 126.3287 120.7831 124.7837 114.4274 111.2055 112.2334 105.0091 109.1498 110.4304 108.7294 112.2683 110.9286 111.0124 108.0729 108.0056 106.3066 113.9981 110.3901 110.6463 107.4479 107.7181 106.2902 125.0907 108.6387 126.2694 125.2324 108.4121 126.3553 109.3883 109.2537 110.3796 110.7756 110.9458 106.0477 109.4789 108.945 110.5122 110.7846 111.0258 106.0339 112.0438 109.5129 109.0813 110.0541 109.2806 106.7187 111.9865 109.5195 109.1346 110.0256 109.3219 106.7063 125.657 127.8147 106.5165 124.9732 128.2243 106.8025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 8.2813 -169.493 67.1839 -55.4129 -173.3656 -106.3424 18.0158 137.493 58.1718 -177.47 -57.9928 -13.3974 167.7779 -179.6586 1.5167 11.7216 -168.3275 178.4333 -1.6158 -141.7325 4.1622 3.4778 149.3725 2.6891 143.7973 -139.3847 1.7235 90.6027 -29.2071 -150.9752 159.9093 40.0994 -81.6687 -56.8407 -176.6505 61.5814 -82.2397 158.9415 38.5778 -150.8143 90.3668 -29.9968 64.6416 -54.1772 -174.5409 139.7164 -8.4552 -3.3759 -151.5475 130.4101 -49.4709 -157.5724 22.5467 -14.8895 165.2296 102.2007 -75.4773 171.9198 -5.7582 -38.9787 143.3433 -179.6506 -0.5763 0.2287 179.303 1.2833 -119.7481 122.2875 -177.8817 61.0869 -56.8774 10.7192 -110.32 132.3027 -170.1542 68.8065 -48.5708 -0.3654 179.4551 -179.9836 -0.1631 -14.5727 106.8425 -136.918 164.9786 -73.6062 42.6333 -179.607 -0.8157 0.7805 179.5718 -14.1182 107.1716 -136.7109 166.0933 -72.617 43.5006 -178.9631 1.0882 0.8549 -179.0938 43.968 166.3787 -77.1642 -76.5228 45.8879 162.345 165.9738 -71.6154 44.8417 43.4825 165.8228 -77.7009 -76.6892 45.6512 162.1274 165.7687 -71.8909 44.5854 -61.341 176.6077 59.7343 176.5568 54.5054 -62.368 59.6761 -62.3753 -179.2486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 702 A 678 A 1064 702 2149.9243168631 49 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= 678 RedAO= T EigKep= 1.34D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.67D-07 NBFU= 677 Berny optimization. local minimum Step number 16 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00368 0.00483 0.00645 0.00655 0.00732 0.00794 0.00998 0.01251 0.01367 0.01387 0.01418 0.01438 0.01610 0.01695 0.01827 0.02026 0.02065 0.02301 0.02547 0.02615 0.02881 0.02930 0.02989 0.03360 0.04204 0.04228 0.04276 0.04451 0.04771 0.04922 0.04969 0.05316 0.05533 0.05580 0.05826 0.05846 0.05908 0.05971 0.06897 0.07001 0.07068 0.07353 0.07446 0.07540 0.07648 0.08187 0.08198 0.08398 0.09083 0.09169 0.09225 0.10153 0.10353 0.11210 0.11322 0.12204 0.12809 0.14345 0.15382 0.15874 0.15994 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16045 0.16084 0.16207 0.16292 0.16639 0.18247 0.18610 0.19304 0.19727 0.22274 0.22716 0.23941 0.24340 0.24512 0.24699 0.24926 0.24981 0.25012 0.25105 0.25312 0.26047 0.26993 0.27770 0.28454 0.28692 0.28998 0.31144 0.31325 0.31457 0.32306 0.32563 0.32626 0.33072 0.33396 0.33827 0.34249 0.34282 0.34355 0.34407 0.34435 0.34456 0.34468 0.34509 0.34539 0.34553 0.34565 0.34613 0.34631 0.34669 0.34730 0.34760 0.34828 0.34915 0.34963 0.35013 0.35097 0.35127 0.35235 0.35322 0.35350 0.35522 0.36185 0.38013 0.40677 0.43863 0.46044 0.53621 0.54930 0.59107 0.64571 0.99467 1.01940 1.02510 -2.48471112e-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 R47 R48 R49 R50 R51 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.57805 2.73054 2.29693 2.29443 2.29788 2.72214 2.66122 2.65732 2.86542 2.91096 2.86719 2.86475 2.87467 2.79973 2.04819 2.77884 2.04708 2.06822 2.06068 2.06876 2.06933 2.06802 2.06115 2.53719 2.05436 2.84939 2.84679 2.05555 2.05224 2.06439 2.07235 2.07228 2.05985 2.07189 2.07182 2.53519 2.81491 2.81283 2.81417 2.80958 2.91098 2.07317 2.06749 2.91052 2.07371 2.06754 2.90625 2.06447 2.07080 2.06451 2.07071 2.04726 2.18492 2.14759 1.90378 2.06428 2.10009 2.08566 2.02525 1.97443 2.14496 1.97411 2.08523 1.97384 2.02321 2.06065 2.00184 2.10070 2.06521 2.00115 1.91016 1.96696 1.92914 1.88456 1.88126 1.88930 1.91931 1.91886 1.96788 1.88190 1.88830 1.88520 2.21184 2.01819 2.05316 2.13451 1.93290 2.21400 2.10863 2.18145 1.99310 1.93245 1.94495 1.81969 1.89760 1.93201 1.93684 1.95735 1.93137 1.93118 1.89130 1.89142 1.85782 1.98573 1.92070 1.92316 1.88447 1.88787 1.85698 2.18194 1.89763 2.20353 2.18483 1.89452 2.20375 1.91080 1.90247 1.91905 1.93183 1.94341 1.85536 1.91487 1.89338 1.92274 1.93270 1.94411 1.85469 1.95137 1.91232 1.90000 1.92376 1.90360 1.87086 1.95160 1.91208 1.90131 1.92362 1.90315 1.87012 2.18353 2.23756 1.86190 2.17505 2.24205 1.86608 0.21810 -2.86350 1.18027 -0.93418 -3.02459 -1.82469 0.31752 2.44934 0.95678 3.09899 -1.05238 -0.30253 2.85920 -3.12625 0.03548 0.26536 -2.87198 3.09729 -0.04005 -2.48567 0.08621 0.06657 2.63845 0.05322 2.49600 -2.41008 0.03270 1.56262 -0.53460 -2.65121 2.77135 0.67412 -1.44249 -1.03015 -3.12737 1.03921 -1.47119 2.74248 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0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 2.57806 2.73062 2.29691 2.29442 2.29787 2.72208 2.66124 2.65735 2.86541 2.91094 2.86718 2.86477 2.87462 2.79976 2.04820 2.77888 2.04709 2.06823 2.06069 2.06875 2.06933 2.06802 2.06115 2.53720 2.05436 2.84939 2.84678 2.05556 2.05225 2.06440 2.07236 2.07228 2.05985 2.07190 2.07182 2.53520 2.81491 2.81286 2.81418 2.80960 2.91099 2.07317 2.06750 2.91052 2.07372 2.06754 2.90625 2.06447 2.07080 2.06451 2.07072 2.04723 2.18496 2.14760 1.90379 2.06430 2.10006 2.08570 2.02527 1.97441 2.14497 1.97411 2.08524 1.97388 2.02318 2.06063 2.00184 2.10070 2.06519 2.00116 1.91017 1.96696 1.92914 1.88455 1.88126 1.88929 1.91934 1.91887 1.96789 1.88189 1.88828 1.88519 2.21185 2.01817 2.05316 2.13452 1.93291 2.21398 2.10863 2.18146 1.99310 1.93249 1.94490 1.81965 1.89765 1.93204 1.93681 1.95736 1.93137 1.93120 1.89129 1.89142 1.85781 1.98574 1.92070 1.92317 1.88446 1.88787 1.85698 2.18195 1.89764 2.20351 2.18481 1.89453 2.20377 1.91083 1.90247 1.91903 1.93185 1.94339 1.85534 1.91486 1.89337 1.92277 1.93267 1.94415 1.85469 1.95139 1.91232 1.90000 1.92377 1.90358 1.87084 1.95158 1.91209 1.90131 1.92362 1.90316 1.87011 2.18352 2.23757 1.86189 2.17504 2.24206 1.86607 0.21819 -2.86349 1.18014 -0.93437 -3.02469 -1.82464 0.31756 2.44940 0.95703 3.09923 -1.05212 -0.30243 2.85935 -3.12633 0.03545 0.26519 -2.87212 3.09729 -0.04001 -2.48562 0.08620 0.06657 2.63839 0.05324 2.49601 -2.41011 0.03267 1.56238 -0.53484 -2.65144 2.77111 0.67389 -1.44271 -1.03033 -3.12754 1.03904 -1.47134 2.74232 0.63763 -2.66843 1.54523 -0.55946 1.10892 -0.96060 -3.06529 2.43948 -0.17658 -0.03702 -2.65309 2.36920 -0.77248 -2.64660 0.49491 -0.18805 2.95345 1.90658 -1.17173 3.11253 0.03422 -0.53646 2.66842 3.13917 -0.00505 -0.00233 3.13663 0.00137 -2.11275 2.11554 -3.13786 1.03120 -1.02370 0.00419 -2.11305 2.12769 -3.13987 1.02607 -1.01638 -0.00815 3.12038 -3.13625 -0.00772 -0.26113 1.85436 -2.40145 2.86461 -1.30308 0.72430 -3.13726 -0.01668 0.01803 3.13861 -0.24011 1.87319 -2.38652 2.91685 -1.25304 0.77044 -3.10758 0.02951 0.02077 -3.12533 0.77628 2.91439 -1.32797 -1.32135 0.81676 2.85759 2.90203 -1.24305 0.79778 0.75561 2.89350 -1.34911 -1.33383 0.80407 2.84464 2.88934 -1.25595 0.78462 -1.07183 3.08006 1.03181 3.07979 0.94850 -1.09975 1.03033 -1.10097 3.13397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001292 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.216091e-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 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3642 1.4449 1.2155 1.2142 1.216 1.4405 1.4083 1.4062 1.5163 1.5404 1.5173 1.516 1.5212 1.4816 1.0839 1.4705 1.0833 1.0945 1.0905 1.0947 1.095 1.0943 1.0907 1.3426 1.0871 1.5078 1.5065 1.0878 1.086 1.0924 1.0966 1.0966 1.09 1.0964 1.0964 1.3416 1.4896 1.4885 1.4892 1.4868 1.5404 1.0971 1.0941 1.5402 1.0974 1.0941 1.5379 1.0925 1.0958 1.0925 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 117.2995 125.1869 123.0478 109.0784 118.2746 120.3261 119.4993 116.0385 113.1263 122.8973 113.108 119.4746 113.0929 115.9214 118.0664 114.697 120.3612 118.3275 114.6577 109.444 112.6983 110.5314 107.9775 107.7881 108.2492 109.9686 109.9427 112.7511 107.8251 108.1916 108.0142 126.7289 115.6336 117.6375 122.2982 110.7471 126.8528 120.8157 124.9881 114.196 110.7215 111.4373 104.2607 108.7244 110.6961 110.9726 112.1478 110.6593 110.6484 108.3637 108.3706 106.4452 113.7737 110.0477 110.1887 107.9723 108.1671 106.3974 125.0159 108.7261 126.253 125.1814 108.5481 126.2658 109.4806 109.0037 109.9533 110.6855 111.349 106.3044 109.7141 108.4828 110.165 110.7358 111.3895 106.2661 111.8052 109.5678 108.862 110.2233 109.0682 107.1921 111.8185 109.5542 108.9368 110.215 109.0425 107.1502 125.1069 128.2025 106.679 124.621 128.4598 106.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 12.4963 -164.0667 67.6245 -53.5245 -173.2963 -104.547 18.1927 140.3367 54.8195 177.5593 -60.2967 -17.3334 163.8203 -179.1208 2.033 15.2038 -164.5523 177.4615 -2.2946 -142.4183 4.9393 3.8144 151.1721 3.0495 143.0104 -138.0873 1.8735 89.5315 -30.6305 -151.9032 158.7864 38.6244 -82.6483 -59.023 -179.1851 59.5422 -84.2927 157.1324 36.5421 -152.8821 88.543 -32.0473 63.5478 -55.0271 -175.6173 139.7713 -10.1183 -2.1213 -152.0109 135.7563 -44.25 -151.6283 28.3654 -10.7661 169.2276 109.2399 -67.1291 178.3353 1.9663 -30.7361 152.8949 179.8626 -0.2872 -0.131 179.7192 0.0708 -121.06 121.203 -179.7946 59.0746 -58.6624 0.2284 -121.0812 121.8952 -179.9127 58.7778 -58.2459 -0.4687 178.7809 -179.6925 -0.4429 -14.9704 106.2353 -137.6021 164.118 -74.6762 41.4863 -179.7557 -0.9568 1.0326 179.8315 -13.7468 107.3399 -136.7239 167.1355 -71.7778 44.1585 -178.0515 1.6922 1.1878 -179.0685 44.4864 166.9895 -76.0786 -75.6968 46.8063 163.7381 166.2833 -71.2136 45.7183 43.2846 165.7768 -77.3067 -76.434 46.0582 162.9747 165.5356 -71.9722 44.9443 -61.4124 176.4735 59.1173 176.4595 54.3454 -63.0109 59.0324 -63.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0539596293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5852,1.9057,-1.2626;.3458,-.2368,-1.8632;-2.6549,.0575,-2.2626;-1.2057,2.8108,1.0545;-1.7213,1.65,-.8695;2.2033,-.1751,.8081;2.7929,-.9407,-.3474;2.2494,.4435,-.5785;.8851,-.6424,1.3767;3.1124,.4345,1.8459;4.2436,-1.1871,-.4702;.9855,.627,-1.3145;4.8303,-2.3642,-.7118;-.7235,2.2187,-1.7223;6.3226,-2.473,-.8043;4.1021,-3.6615,-.8909;-3.176,.1442,.0963;-2.7596,.9549,1.0698;-4.1292,-.9779,.2709;-3.1843,.8769,2.4881;-4.2767,-1.2918,1.7611;-4.415,-.0242,2.6032;-2.5208,.5498,-1.1713;-1.8074,1.9306,.4908;2.1526,-1.7374,-.7107;2.9622,1.2541,-.6931;1.0622,-1.3578,2.1818;.2493,-1.1354,.6423;.326,.1942,1.8024;3.4061,-.3149,2.5835;2.5975,1.2362,2.3782;4.0213,.8557,1.419;4.8867,-.3201,-.3485;-.8929,1.8822,-2.7441;-.778,3.3036,-1.6987;6.8178,-1.5176,-.6325;6.6271,-2.8408,-1.7875;6.7092,-3.1898,-.0753;3.0244,-3.5536,-.9918;4.2872,-4.3227,-.0404;4.4675,-4.1894,-1.7746;-5.0946,-.7026,-.1653;-3.7879,-1.8564,-.2812;-2.3563,.482,3.086;-3.3911,1.8747,2.8812;-5.1417,-1.9381,1.9133;-3.4008,-1.8543,2.0964;-4.578,-.2866,3.6491;-5.2982,.532,2.2775; 0.000000 2.237913 0.000000 3.861894 3.041366 0.000000 3.065255 4.495275 4.547962 0.000000 2.353700 2.969867 2.312743 2.305359 0.000000 3.351974 3.254224 5.751971 4.538437 4.641909 0.000000 3.716611 2.963337 5.860241 5.659328 5.230866 1.506376 0.000000 2.318512 2.395236 5.199751 4.495397 4.160125 1.519049 1.504915 0.000000 3.680837 3.309378 5.124984 4.049625 4.134388 1.509745 2.588737 2.619808 0.000000 4.267786 4.675684 7.091071 4.991915 5.675812 1.508314 2.608442 2.573427 2.518068 0.000000 4.855633 4.246984 7.235400 6.928424 6.617293 2.611744 1.476601 2.578277 3.871375 3.045235 0.000000 1.340850 1.206899 3.804729 3.896440 2.927672 2.575202 2.580589 1.474021 2.977211 3.814249 3.823491 0.000000 6.046145 5.095340 8.018547 8.144562 7.685164 3.742155 2.511997 3.816017 4.784509 4.162438 1.337213 4.908448 0.000000 1.422015 2.681963 2.948430 2.879824 1.430462 4.549671 4.923150 3.646651 4.514101 5.534411 6.151434 2.370808 7.271129 0.000000 7.231898 6.468719 9.440585 9.383447 9.039201 4.984881 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4.154187 4.409627 6.128427 7.215816 3.903618 3.775226 3.589000 6.235221 5.944099 7.269992 8.358209 6.571636 6.936086 10.272027 10.699240 10.209696 7.397687 8.574816 9.159044 3.062788 2.428154 2.745053 3.820318 1.761254 0.000000 7.428575 7.377925 6.264082 5.292102 5.722032 6.965164 8.207310 7.799487 5.627003 7.279637 9.513445 7.424772 10.440523 7.104889 11.772927 10.459453 3.864466 3.409181 3.494526 2.166112 2.172530 1.092491 5.333586 4.772557 8.118133 8.447893 5.594580 5.721062 4.820006 7.347195 6.659708 8.299030 9.850575 7.715653 7.551443 11.900118 12.588515 12.029627 9.597795 10.707827 11.340170 3.881035 4.331078 2.431229 2.600171 2.476869 2.516100 0.000000 7.004620 7.042006 5.305158 4.881276 4.926688 7.350179 8.482956 7.865257 6.065882 7.880995 9.890072 7.183911 10.866063 6.357117 12.262049 10.863229 3.077801 2.855186 2.772512 2.160617 2.159998 1.095774 4.447434 4.188184 8.327819 8.505068 6.313368 5.941278 5.230427 8.162196 7.259279 8.834995 10.243783 6.863948 6.723169 12.395164 12.981646 12.650581 9.938556 11.259067 11.638479 2.736169 3.818812 3.062642 2.425601 2.515337 3.060888 1.760758 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1677,2.3331,.6783;.6286,1.3568,-1.3079;-2.2596,1.5934,-2.2626;-2.1286,1.1126,2.2904;-2.0415,1.7304,.0521;1.77,-.6974,.8818;2.8539,-.1901,-.0493;1.9382,.8137,.6347;.5852,-1.4262,.2759;2.1231,-1.1878,2.2721;4.2934,-.2196,.2999;.894,1.5099,-.1317;5.3049,-.6026,-.4956;-1.0981,2.8123,.1724;6.7291,-.5766,-.001;5.1527,-1.0869,-1.914;-3.0803,-.1678,-.7963;-3.0562,-.304,.5381;-3.6548,-1.1606,-1.7467;-3.6075,-1.4638,1.2922;-3.8679,-2.5026,-1.021;-4.5032,-2.3075,.3659;-2.4259,1.1195,-1.1571;-2.3752,.8814,1.1223;2.6174,-.3361,-1.097;2.3254,1.3701,1.4797;.8062,-2.4966,.2188;.3462,-1.0778,-.7295;-.3038,-1.3012,.9024;2.4373,-2.236,2.2304;1.2458,-1.1268,2.9234;2.9255,-.6098,2.7321;4.5396,.1054,1.3076;-.9839,3.2858,-.8002;-1.4296,3.5296,.9174;6.8004,-.2242,1.0306;7.346,.0745,-.632;7.1759,-1.5765,-.0563;4.1208,-1.1015,-2.265;5.5571,-2.1014,-2.0102;5.7361,-.4553,-2.5941;-4.6055,-.7748,-2.135;-2.994,-1.2758,-2.611;-2.7695,-2.0616,1.6725;-4.1586,-1.1149,2.1707;-4.4935,-3.155,-1.6346;-2.8984,-2.9999,-.904;-4.6999,-3.2765,.8307;-5.4689,-1.8032,.249; 0.4126306 0.1283076 0.1219145 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= 700 700 700 700 700 MxSgAt= 49 MxSgA2= 49. 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= 678 RedAO= T EigKep= 1.53D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.76D-07 NBFU= 677 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= 698 697 697 697 698 MxSgAt= 49 MxSgA2= 49. 1 -5.39128270e-01 -1.52141123e+00 1.03504397e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006308095 0.011576186 0.003337816 -0.009020188 -0.010833996 -0.005969022 -0.001312973 -0.006071553 -0.015680265 0.009124289 0.012854961 0.007421178 0.002491161 0.004326420 -0.005210564 -0.001786943 0.000054086 0.007044110 0.002892434 -0.007888265 -0.003156694 0.000667021 0.006687682 -0.005624251 -0.004037000 -0.001349963 0.001415246 0.002806310 0.002422286 0.002498824 0.000149234 0.003042922 -0.000468047 0.012028294 -0.002599274 0.003901588 0.000904872 -0.000994478 -0.000333265 -0.007625003 0.007408087 -0.009547371 0.003626107 0.000502175 -0.000048070 -0.002502416 -0.002944717 -0.000783387 -0.002170252 -0.003796904 -0.003063218 0.001467904 0.002340275 0.004722397 -0.000741838 -0.002374603 -0.002368864 0.000847266 0.002289087 0.002349871 -0.001919223 -0.004165770 0.001885478 -0.002934119 -0.000331200 0.003978442 -0.003335842 -0.000969237 0.008913385 -0.006852557 -0.007282460 0.001903850 -0.000471500 0.001216869 -0.000063437 -0.001593783 0.000130795 -0.000168110 0.001063683 -0.001336960 0.001515809 -0.000392982 0.000268272 -0.002324617 -0.000932855 0.001793121 0.000211072 0.000189201 -0.001975873 0.001349914 -0.001607550 0.001419462 0.000803609 0.000957146 0.000166760 -0.000999768 0.000018800 0.000726349 0.000396957 0.000798033 -0.002725217 0.000854286 0.000946478 0.000548248 0.001691070 0.000671350 0.001849819 0.000316197 0.000378311 -0.001026407 -0.002227402 0.000462544 -0.001935013 0.001726341 -0.001748658 0.000726023 0.000167614 0.001034772 -0.001397126 0.002034840 0.001171115 -0.000735544 -0.001954488 -0.001396862 0.000852145 -0.000717782 0.000773610 -0.000606221 -0.001308328 0.001450224 -0.000660195 0.000488385 0.000300898 0.001637217 -0.000009933 -0.001328760 -0.001036685 0.000225374 0.001679841 -0.000290405 0.000431438 -0.000288478 -0.000362776 0.001629254 -0.001209211 0.000851595 -0.001187459 0.015680265 0.003824463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.10692915041 -1095.10693146071 -0.000002310303 -1095.10693146243 -0.000000001718 -1095.10693148110 -0.000000018673 -1095.10693148207 -0.000000000969 -1095.10693148225 -0.000000000178 -1095.10693148235 -0.000000000100 -1095.10693148246 -0.000000000111 -1095.10693148 8 1.090408728095e+03 -6.855528931796e+03 2.518419285419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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) PT166685.500S Wed Oct 9 19:11:23 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 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.005650 -0.324447 -0.395473 -0.376463 0.134702 0.204879 0.914895 -0.558948 -0.708972 -0.559266 -0.208282 -0.103054 0.101214 -0.130197 -0.642814 -0.777423 0.555389 0.609666 -0.755269 -0.560595 -0.237977 -0.462869 -0.022096 -0.016090 0.171146 0.199293 0.167589 0.151532 0.168389 0.159093 0.160392 0.150398 0.139312 0.221811 0.230351 0.148892 0.159728 0.157345 0.150672 0.170178 0.156385 0.201923 0.193086 0.197043 0.192668 0.165126 0.163897 0.166153 0.171435 -0.00000 -19.17887 -19.14088 -19.14004 -19.12652 -14.37246 -10.31657 -10.31102 -10.31087 -10.27540 -10.20469 -10.20384 -10.19950 -10.18780 -10.18282 -10.17724 -10.17723 -10.17533 -10.16547 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4.31122 4.31810 4.40203 4.48822 4.55546 4.60161 4.92797 5.02716 5.08128 5.09309 5.11109 5.14901 5.22561 5.26145 5.29619 5.39996 5.65747 5.76288 5.82753 5.89818 23.67821 23.70050 23.80186 23.83567 23.85043 23.86143 23.87700 23.88567 23.90238 23.93904 23.94255 23.95853 23.96627 23.98243 23.99759 24.01555 24.02432 24.20608 24.25151 35.55088 49.92312 49.99658 50.02994 50.07208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.022721 -0.330558 -0.393943 -0.373188 0.135814 0.286719 0.830928 -0.573676 -0.782264 -0.516799 -0.255380 -0.043646 0.152321 -0.134219 -0.642076 -0.763297 0.606456 0.583509 -0.676741 -0.527003 -0.235051 -0.491095 -0.086731 -0.092058 0.173828 0.200704 0.169805 0.153063 0.174612 0.161930 0.163421 0.152726 0.140154 0.221369 0.229977 0.150951 0.158775 0.159647 0.151253 0.163739 0.162463 0.203780 0.192415 0.197471 0.192890 0.165930 0.163086 0.168155 0.172558 -0.00000 -4.77677414e-01 -1.91866403e+00 7.78865122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2141 -4.8768 1.9797 5.4015 -118.2311 -136.6836 -162.3791 7.5128 1.8870 5.3005 20.8668 2.4144 -23.2812 7.5128 1.8870 5.3005 -30.8826 36.4229 3.2169 -28.5280 -40.5106 -9.3929 33.0645 -34.7373 7.7980 -0.3974 -8951.3417 -1893.1860 -1658.8840 66.8329 -44.8721 -25.6804 12.9824 15.2992 28.2748 -1898.1963 -1846.6874 -636.3073 57.6243 -25.1976 79.3576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.1069315 4.141E-9 5.951E-6 13.6822525,-5.9968661,-7.6853865,-3.2319073,-10.1038816,-8.1732065 C01 [X(C19H25N1O4)] -0.3211217 -0.5091446 2.0380704 0.000018228 -0.000000178 -0.000014248 0.000000862 -0.000003452 -0.000006157 -0.000000461 0.000000399 -0.000002518 0.000003460 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6007,1.8857,-1.4143;.3248,-.2931,-1.9501;-2.6951,.0124,-2.2602;-1.1189,2.9471,.8831;-1.7261,1.7004,-.9813;1.9817,-.3452,.8011;2.7335,-1.0119,-.3345;2.1579,.3801,-.5464;.6195,-.8945,1.1815;2.7361,.243,1.9771;4.2031,-1.1996,-.326;.9684,.5722,-1.3894;4.873,-2.3086,-.678;-.7269,2.1933,-1.8945;6.3791,-2.3521,-.6208;4.2357,-3.5898,-1.1489;-3.1055,.1971,.1319;-2.6567,1.0644,1.0519;-4.0214,-.9445,.4085;-3.0061,1.0372,2.4993;-4.073,-1.2058,1.9258;-4.2075,.1005,2.7262;-2.5223,.5577,-1.1893;-1.7471,2.0329,.3848;2.1595,-1.7887,-.8264;2.8345,1.2256,-.5202;.7399,-1.6746,1.9397;.089,-1.3286,.3333;-.0066,-.1054,1.61;2.9509,-.5392,2.7127;2.1249,1.0063,2.4686;3.6804,.7039,1.6846;4.7849,-.3416,.0015;-.9056,1.7585,-2.8754;-.7503,3.2781,-1.94;6.8054,-1.4086,-.2722;6.7975,-2.5759,-1.6094;6.7177,-3.1524,.0481;3.1472,-3.5503,-1.1891;4.5201,-4.4164,-.4871;4.6054,-3.8515,-2.1474;-5.0197,-.7032,.0227;-3.6874,-1.8319,-.1373;-2.1306,.6894,3.062;-3.2169,2.0499,2.8555;-4.9053,-1.8758,2.1536;-3.1527,-1.718,2.2285;-4.3044,-.1182,3.7922;-5.1238,.6161,2.4175; Gaussian 16 GINC-DEPAZ21 APULGAR Optimization Tetramethrin_1R CONF12 water EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6007,1.8857,-1.4143;.3248,-.2931,-1.9501;-2.6951,.0124,-2.2602;-1.1189,2.9471,.8831;-1.7261,1.7004,-.9813;1.9817,-.3452,.8011;2.7335,-1.0119,-.3345;2.1579,.3801,-.5464;.6195,-.8945,1.1815;2.7361,.243,1.9771;4.2031,-1.1996,-.326;.9684,.5722,-1.3894;4.873,-2.3086,-.678;-.7269,2.1933,-1.8945;6.3791,-2.3521,-.6208;4.2357,-3.5898,-1.1489;-3.1055,.1971,.1319;-2.6567,1.0644,1.0519;-4.0214,-.9445,.4085;-3.0061,1.0372,2.4993;-4.073,-1.2058,1.9258;-4.2075,.1005,2.7262;-2.5223,.5577,-1.1893;-1.7471,2.0329,.3848;2.1595,-1.7887,-.8264;2.8345,1.2256,-.5202;.7399,-1.6746,1.9397;.089,-1.3286,.3333;-.0066,-.1054,1.61;2.9509,-.5392,2.7127;2.1249,1.0063,2.4686;3.6804,.7039,1.6846;4.7849,-.3416,.0015;-.9056,1.7585,-2.8754;-.7503,3.2781,-1.94;6.8054,-1.4086,-.2722;6.7975,-2.5759,-1.6094;6.7177,-3.1524,.0481;3.1472,-3.5503,-1.1891;4.5201,-4.4164,-.4871;4.6054,-3.8515,-2.1474;-5.0197,-.7032,.0227;-3.6874,-1.8319,-.1373;-2.1306,.6894,3.062;-3.2169,2.0499,2.8555;-4.9053,-1.8758,2.1536;-3.1527,-1.718,2.2285;-4.3044,-.1182,3.7922;-5.1238,.6161,2.4175; Optimization Tetramethrin_1R CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3642 1.4449 1.2155 1.2142 1.216 1.4405 1.4083 1.4062 1.5163 1.5404 1.5173 1.516 1.5212 1.4816 1.0839 1.4705 1.0833 1.0945 1.0905 1.0947 1.095 1.0943 1.0907 1.3426 1.0871 1.5078 1.5065 1.0878 1.086 1.0924 1.0966 1.0966 1.09 1.0964 1.0964 1.3416 1.4896 1.4885 1.4892 1.4868 1.5404 1.0971 1.0941 1.5402 1.0974 1.0941 1.5379 1.0925 1.0958 1.0925 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 117.2995 125.1869 123.0478 109.0784 118.2746 120.3261 119.4993 116.0385 113.1263 122.8973 113.108 119.4746 113.0929 115.9214 118.0664 114.697 120.3612 118.3275 114.6577 109.444 112.6983 110.5314 107.9775 107.7881 108.2492 109.9686 109.9427 112.7511 107.8251 108.1916 108.0142 126.7289 115.6336 117.6375 122.2982 110.7471 126.8528 120.8157 124.9881 114.196 110.7215 111.4373 104.2607 108.7244 110.6961 110.9726 112.1478 110.6593 110.6484 108.3637 108.3706 106.4452 113.7737 110.0477 110.1887 107.9723 108.1671 106.3974 125.0159 108.7261 126.253 125.1814 108.5481 126.2658 109.4806 109.0037 109.9533 110.6855 111.349 106.3044 109.7141 108.4828 110.165 110.7358 111.3895 106.2661 111.8052 109.5678 108.862 110.2233 109.0682 107.1921 111.8185 109.5542 108.9368 110.215 109.0425 107.1502 125.1069 128.2025 106.679 124.621 128.4598 106.9186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 12.4963 -164.0667 67.6245 -53.5245 -173.2963 -104.547 18.1927 140.3367 54.8195 177.5593 -60.2967 -17.3334 163.8203 -179.1208 2.033 15.2038 -164.5523 177.4615 -2.2946 -142.4183 4.9393 3.8144 151.1721 3.0495 143.0104 -138.0873 1.8735 89.5315 -30.6305 -151.9032 158.7864 38.6244 -82.6483 -59.023 -179.1851 59.5422 -84.2927 157.1324 36.5421 -152.8821 88.543 -32.0473 63.5478 -55.0271 -175.6173 139.7713 -10.1183 -2.1213 -152.0109 135.7563 -44.25 -151.6283 28.3654 -10.7661 169.2276 109.2399 -67.1291 178.3353 1.9663 -30.7361 152.8949 179.8626 -0.2872 -0.131 179.7192 0.0708 -121.06 121.203 -179.7946 59.0746 -58.6624 0.2284 -121.0812 121.8952 -179.9127 58.7778 -58.2459 -0.4687 178.7809 -179.6925 -0.4429 -14.9704 106.2353 -137.6021 164.118 -74.6762 41.4863 -179.7557 -0.9568 1.0326 179.8315 -13.7468 107.3399 -136.7239 167.1355 -71.7778 44.1585 -178.0515 1.6922 1.1878 -179.0685 44.4864 166.9895 -76.0786 -75.6968 46.8063 163.7381 166.2833 -71.2136 45.7183 43.2846 165.7768 -77.3067 -76.434 46.0582 162.9747 165.5356 -71.9722 44.9443 -61.4124 176.4735 59.1173 176.4595 54.3454 -63.0109 59.0324 -63.0818 179.562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00180 0.00220 0.00225 0.00249 0.00276 0.00394 0.00424 0.00494 0.00745 0.00805 0.00913 0.01289 0.01410 0.01512 0.01553 0.01881 0.01959 0.02148 0.02225 0.02338 0.02531 0.02555 0.02796 0.03011 0.03334 0.03649 0.03813 0.03858 0.03961 0.04025 0.04363 0.04367 0.04439 0.04505 0.04553 0.04654 0.04731 0.05437 0.05477 0.05557 0.05665 0.05756 0.05874 0.06000 0.06289 0.06398 0.06929 0.07133 0.07539 0.07819 0.07922 0.08422 0.09319 0.09740 0.09756 0.09811 0.10256 0.11880 0.11957 0.12023 0.12214 0.12385 0.12975 0.13692 0.14032 0.14119 0.14139 0.14257 0.14422 0.14644 0.14750 0.14880 0.15526 0.15774 0.15789 0.17052 0.17855 0.18491 0.18910 0.19108 0.20175 0.20478 0.21072 0.21114 0.21814 0.22240 0.23772 0.24002 0.24299 0.24712 0.25135 0.25265 0.25433 0.26280 0.26915 0.29015 0.29962 0.30098 0.30239 0.31261 0.31573 0.31797 0.31958 0.32266 0.32312 0.32346 0.32364 0.32424 0.32565 0.32659 0.32692 0.32843 0.33096 0.33239 0.33406 0.33533 0.33597 0.33606 0.33727 0.33767 0.34054 0.34154 0.34196 0.34386 0.34465 0.34905 0.34977 0.35058 0.35582 0.35606 0.36172 0.37387 0.38869 0.41203 0.49920 0.60924 0.67164 0.77984 0.79954 0.81243 Angle between quadratic step and forces= 76.31 degrees. 1 2 0.00037708 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.57805 2.73054 2.29693 2.29443 2.29788 2.72214 2.66122 2.65732 2.86542 2.91096 2.86719 2.86475 2.87467 2.79973 2.04819 2.77884 2.04708 2.06822 2.06068 2.06876 2.06933 2.06802 2.06115 2.53719 2.05436 2.84939 2.84679 2.05555 2.05224 2.06439 2.07235 2.07228 2.05985 2.07189 2.07182 2.53519 2.81491 2.81283 2.81417 2.80958 2.91098 2.07317 2.06749 2.91052 2.07371 2.06754 2.90625 2.06447 2.07080 2.06451 2.07071 2.04726 2.18492 2.14759 1.90378 2.06428 2.10009 2.08566 2.02525 1.97443 2.14496 1.97411 2.08523 1.97384 2.02321 2.06065 2.00184 2.10070 2.06521 2.00115 1.91016 1.96696 1.92914 1.88456 1.88126 1.88930 1.91931 1.91886 1.96788 1.88190 1.88830 1.88520 2.21184 2.01819 2.05316 2.13451 1.93290 2.21400 2.10863 2.18145 1.99310 1.93245 1.94495 1.81969 1.89760 1.93201 1.93684 1.95735 1.93137 1.93118 1.89130 1.89142 1.85782 1.98573 1.92070 1.92316 1.88447 1.88787 1.85698 2.18194 1.89763 2.20353 2.18483 1.89452 2.20375 1.91080 1.90247 1.91905 1.93183 1.94341 1.85536 1.91487 1.89338 1.92274 1.93270 1.94411 1.85469 1.95137 1.91232 1.90000 1.92376 1.90360 1.87086 1.95160 1.91208 1.90131 1.92362 1.90315 1.87012 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-2.11271 2.11558 -3.13790 1.03118 -1.02372 0.00380 -2.11346 2.12729 -3.14020 1.02573 -1.01671 -0.00816 3.12046 -3.13633 -0.00772 -0.26095 1.85458 -2.40125 2.86489 -1.30276 0.72459 -3.13722 -0.01667 0.01800 3.13855 -0.24028 1.87299 -2.38670 2.91657 -1.25335 0.77014 -3.10760 0.02948 0.02084 -3.12527 0.77611 2.91423 -1.32814 -1.32154 0.81658 2.85740 2.90184 -1.24322 0.79759 0.75576 2.89364 -1.34896 -1.33365 0.80422 2.84481 2.88950 -1.25581 0.78478 -1.07182 3.08008 1.03182 3.07980 0.94852 -1.09975 1.03034 -1.10094 3.13398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002088 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.882619e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2151.6341477156 49 49 49 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 -0.0548683068 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.260670 0.000000 3.884236 3.051093 0.000000 3.059661 4.539818 4.580110 0.000000 2.373984 3.019740 2.328956 2.323565 0.000000 3.434040 3.212040 5.601089 4.523237 4.594529 0.000000 3.756485 2.988053 5.850360 5.656564 5.259548 1.516317 0.000000 2.333421 2.404943 5.159787 4.401059 4.125194 1.540416 1.521212 0.000000 3.803724 3.202372 4.863553 4.227124 4.112556 1.517254 2.604014 2.641340 0.000000 4.331310 4.639479 6.892447 4.834168 5.548631 1.515962 2.630335 2.592532 2.531200 0.000000 4.866269 4.301202 7.265986 6.854148 6.632815 2.633351 1.481555 2.593639 3.899679 3.088286 0.000000 1.364248 1.215482 3.806926 3.893661 2.949482 2.582006 2.595723 1.470499 2.980296 3.816597 3.838387 0.000000 6.032159 5.134816 8.072541 8.121647 7.727347 3.794971 2.525237 3.823424 4.852772 4.257566 1.342626 4.904187 0.000000 1.444938 2.700290 2.960353 2.904611 1.440497 4.587741 4.968054 3.664291 4.561687 5.548470 6.186828 2.399420 7.287400 0.000000 7.209628 6.531535 9.519410 9.303885 9.069007 5.038467 3.894693 5.028881 6.208528 5.172585 2.479993 6.198244 1.507831 8.531056 0.000000 6.577645 5.177385 7.889658 8.690882 7.972312 4.405715 3.092811 4.521186 5.076663 5.168356 2.528161 5.296770 1.506455 7.656915 2.530798 0.000000 4.356414 4.042557 2.434163 3.474615 2.324224 5.159643 5.981063 5.310032 4.021050 6.126238 7.454918 4.364807 8.401849 3.707901 9.850030 8.359150 0.000000 4.167480 4.443469 3.475408 2.436796 2.324800 4.854424 5.940345 5.118881 3.819404 5.532914 7.353988 4.398123 8.430088 3.698606 9.803921 8.602988 1.341567 0.000000 5.718178 4.987718 3.130072 4.877961 3.767780 6.045761 6.795988 6.391409 4.705117 7.038080 8.261182 5.516447 9.063774 5.099365 10.545713 8.809314 1.489585 2.512374 0.000000 5.389403 5.715035 4.878509 3.133923 3.767367 5.447350 6.721028 6.031111 4.314297 5.820325 8.059631 5.579819 9.130696 5.082952 10.454885 9.336101 2.513901 1.489194 3.054338 0.000000 6.523612 5.932610 4.572241 5.201967 4.733449 6.218116 7.174554 6.888392 4.761322 6.961675 8.576913 6.290215 9.382212 6.111006 10.818731 9.174512 2.474309 2.814841 1.540423 2.549133 0.000000 6.591661 6.524134 5.211498 4.586904 4.739519 6.497013 7.666970 7.162784 5.164883 6.985307 9.041214 6.629480 9.992359 6.151813 11.370734 9.996138 2.820258 2.477349 2.549133 1.540180 1.537921 0.000000 3.401184 3.067421 1.214159 3.460299 1.408255 5.006359 5.551398 4.727490 4.195285 6.146227 7.004611 3.496499 7.947831 2.529059 9.382216 7.929372 1.488487 2.301649 2.656460 3.750886 3.900994 4.287125 0.000000 2.961587 3.892990 3.460868 1.215983 1.406194 4.442254 5.464859 4.341411 3.847816 5.083159 6.808777 3.557459 7.987783 2.502340 9.288477 8.352398 2.297661 1.486768 3.746775 2.654729 4.274789 3.907672 2.292405 0.000000 4.034462 2.620206 5.372765 6.008119 5.224525 2.182654 1.083857 2.186826 2.683810 3.510019 2.184870 2.703611 2.766819 5.032752 4.262005 2.767441 5.708101 5.904615 6.359394 6.762364 6.837998 7.531854 5.249471 5.597674 0.000000 2.495026 3.263436 5.922527 4.534519 4.608391 2.222785 2.247541 1.083271 3.506721 2.685489 2.791456 2.159858 4.083014 3.938176 5.037291 5.054427 6.063589 5.714156 7.250964 6.577694 7.720655 7.835510 5.439685 4.739466 3.104126 0.000000 4.893297 4.148597 5.681915 5.092232 5.099406 2.146032 3.095985 3.523151 1.094457 2.768234 4.165583 4.022753 4.933171 5.640280 6.230187 5.042627 4.643117 4.452801 5.054490 4.658290 4.835699 5.314741 5.041380 4.727450 3.111180 4.341588 0.000000 3.694302 2.518289 4.034341 4.476836 3.767975 2.183588 2.745799 2.823748 1.090466 3.489814 4.168549 2.711803 4.986946 4.246464 6.443851 4.950313 3.545886 3.712375 4.129038 4.457333 4.457925 5.121318 3.563064 3.830647 2.417380 3.845814 1.767389 0.000000 3.671553 3.580454 4.713860 3.329096 3.596190 2.160002 3.480149 3.093692 1.094740 2.789036 4.761013 3.225873 5.822382 4.252587 7.127575 6.144178 3.446609 2.950062 4.273887 3.330616 4.224402 4.351460 3.821576 3.017114 3.669079 3.792350 1.768715 1.770659 0.000000 5.332543 5.357095 7.543939 5.662526 6.366765 2.151994 3.091328 3.477886 2.811796 1.095040 3.352276 4.689618 4.280434 6.497629 5.113872 5.086186 6.624357 6.064245 7.354338 6.165736 7.099147 7.186893 6.810626 5.840067 3.835740 3.685091 2.602849 3.804548 3.186065 0.000000 4.263011 4.944999 6.825025 4.099032 5.216636 2.151147 3.507238 3.079433 2.745106 1.094348 4.122388 4.050850 5.333030 5.345840 6.238694 6.218184 5.785412 4.987378 6.769486 5.131170 6.603103 6.401986 5.931053 4.515355 4.320857 3.079674 3.063415 3.762324 2.552675 1.769286 0.000000 4.525960 5.046284 7.529023 5.357841 6.109811 2.183274 2.813845 2.720334 3.489557 1.090711 2.817640 4.101411 4.009947 5.869629 4.683760 5.174335 6.979641 6.378791 7.978922 6.744161 7.988701 7.979165 6.837703 5.737024 3.851167 2.418430 3.790556 4.342190 3.775525 1.770458 1.767910 0.000000 4.946944 4.868556 7.822383 6.815137 6.894033 2.914943 2.184126 2.778863 4.364438 2.905604 1.087121 4.163506 2.082935 6.356099 2.640285 3.489416 7.909793 7.645742 8.836279 8.296946 9.105544 9.406476 7.457993 6.960757 3.109971 2.555768 4.679189 4.809894 5.059826 3.279249 3.870242 2.268492 0.000000 2.102363 2.565016 2.574839 3.947754 2.065002 5.126331 5.232047 4.087665 5.081621 6.253454 6.430255 2.669722 7.400127 1.087751 8.662968 7.616977 4.040040 4.355727 5.272536 5.815512 6.470819 6.710448 2.626646 3.378282 5.116229 4.451912 6.138310 4.562397 4.939807 7.167916 6.189316 6.552631 6.713244 0.000000 2.010058 3.729557 3.814368 2.866248 2.088100 5.301556 5.754902 4.335659 5.388015 6.058935 6.869554 3.252538 8.026553 1.085999 9.179778 8.523774 4.396812 4.181664 5.834916 5.460545 6.788946 6.619867 3.332324 2.819358 5.948068 4.368040 6.465410 5.205172 4.960229 7.065305 5.732666 6.276568 6.892711 1.791150 0.000000 7.117285 6.786614 9.809741 9.115984 9.108001 5.054788 4.091712 4.987470 6.375213 4.934294 2.611296 6.264417 2.170009 8.505432 1.092430 3.482757 10.048308 9.869238 10.858171 10.484744 11.100092 11.513142 9.576794 9.242438 4.694270 4.771673 6.461686 6.744133 7.186509 4.952112 5.937283 4.249507 2.301366 8.733101 9.046354 0.000000 7.638397 6.871928 9.860643 9.969229 9.556862 5.829121 4.537412 5.603135 6.984590 6.107832 3.205135 6.628592 2.154751 8.913169 1.096641 2.793358 10.430364 10.474636 11.125817 11.227103 11.512725 12.127305 9.841562 9.911121 4.769075 5.598553 7.078353 7.094681 7.922480 6.134019 7.162133 5.596904 3.411501 8.929046 9.557677 1.775072 0.000000 8.058495 7.282692 10.195338 9.965585 9.793235 5.556696 4.538973 5.798681 6.600843 5.577084 3.205775 6.999570 2.154586 9.368740 1.096603 2.790065 10.378943 10.328107 10.969701 10.868044 11.124487 11.709574 10.033686 9.932540 4.837542 5.879574 6.441751 6.880961 7.545956 5.302678 6.651897 5.174492 3.411603 9.527784 10.053645 1.775119 1.756717 0.000000 6.007110 4.376509 6.926144 8.044144 7.166686 3.948582 2.710092 4.103649 4.365970 4.958137 2.717677 4.667124 2.186661 6.963828 3.493434 1.090027 7.408382 7.746126 7.793018 8.515373 8.205431 9.096611 7.001330 7.589714 2.051869 4.832653 4.370591 4.075053 5.445081 4.932451 5.931732 5.161477 3.794107 6.888513 7.898160 4.337085 3.801479 3.799716 0.000000 7.479165 6.061499 8.649619 9.375255 8.756361 4.967587 3.847798 5.346989 5.513821 5.564664 3.236439 6.189882 2.145666 8.555688 2.781254 1.096395 8.934044 9.160461 9.263534 9.762342 9.485242 10.339128 8.650425 9.035050 3.548543 5.888527 5.262718 5.462782 6.593482 5.266301 6.624067 5.624901 4.112565 8.559846 9.438914 3.783645 3.135904 2.591133 1.768546 0.000000 7.034975 5.569948 8.260674 9.389959 8.501229 5.279297 3.854054 5.143982 5.975970 6.105019 3.242265 5.776824 2.147419 8.064580 2.779384 1.096361 9.002470 9.334866 9.455417 10.169826 9.945028 10.818331 8.435838 9.021827 3.461559 5.617944 6.031952 5.737303 7.030106 6.109766 7.145477 6.024302 4.119420 7.897661 8.919532 3.784761 2.592715 3.125842 1.770702 1.755779 0.000000 6.352706 5.711730 3.335859 5.411214 4.199235 7.053639 7.767521 7.281109 5.760172 8.053991 9.242686 6.283127 10.046551 5.522069 11.535395 9.765645 2.118187 3.125245 1.097075 3.635451 2.184122 2.934997 3.048843 4.281045 7.310279 8.105807 6.147458 5.156195 5.292195 8.413821 7.742655 8.968417 9.811221 5.602289 6.158785 11.849810 12.075496 11.990245 8.733357 10.249588 10.356764 0.000000 5.817173 4.663877 2.982088 5.520600 4.127517 5.935468 6.476016 6.263169 4.600783 7.073693 7.918017 5.387353 8.590679 5.296609 10.091524 8.178602 2.127944 3.296207 1.094069 3.955652 2.190199 3.493456 2.859002 4.355946 5.887537 7.213233 4.892835 3.838775 4.425143 7.338946 6.973370 8.002097 8.603443 5.303483 6.163436 10.502231 10.613879 10.490223 7.125321 8.611861 8.768634 1.753423 0.000000 5.378556 5.667059 5.394758 3.296698 4.187417 4.805561 6.171717 5.613091 3.688934 5.006055 7.427115 5.425136 8.486798 5.366451 9.758524 8.750644 3.126992 2.111405 3.644980 1.097360 2.942083 2.184758 4.271316 3.019861 6.298088 6.145909 3.884324 4.055181 2.692772 5.239528 4.308288 5.971966 7.632376 6.156055 5.798847 9.765825 10.592279 10.106244 7.993838 9.104762 9.650431 4.418538 4.360775 0.000000 5.729991 6.413075 5.531253 3.016135 4.131114 6.081411 7.413405 6.576414 5.117650 6.282889 8.702733 6.141609 9.845259 5.364973 11.115147 10.167808 3.295898 2.130277 3.949875 1.094095 3.492452 2.190510 4.366842 2.874868 7.562919 6.978181 5.510670 5.357684 4.062322 6.690723 5.456525 7.124264 8.825718 6.186352 5.530765 11.054052 11.900585 11.560430 9.392694 10.622972 11.002011 4.342154 4.924111 1.753233 0.000000 7.562764 6.833685 5.285098 6.261861 5.720528 7.183534 8.080101 7.890957 5.694861 7.931656 9.464058 7.283230 10.189237 7.099506 11.630239 9.869318 3.409309 3.861908 2.166484 3.494488 1.092470 2.172618 4.772288 5.327353 7.668116 8.756320 5.652886 5.343799 5.237030 7.988644 7.604499 8.977101 10.044140 7.382222 7.783548 11.968480 12.312899 11.881009 8.878064 10.112657 10.623321 2.434840 2.594915 3.886435 4.330623 0.000000 6.351838 5.619997 4.832453 5.264013 4.901456 5.503164 6.458725 6.348588 4.000528 6.211845 7.803987 5.942876 8.556212 6.179161 9.968783 8.336669 2.840023 3.061428 2.159901 2.772348 1.095821 2.160363 4.154187 4.409627 6.128427 7.215816 3.903618 3.775226 3.589000 6.235221 5.944099 7.269992 8.358209 6.571636 6.936086 10.272027 10.699240 10.209696 7.397687 8.574816 9.159044 3.062788 2.428154 2.745053 3.820318 1.761254 0.000000 7.428575 7.377925 6.264082 5.292102 5.722032 6.965164 8.207310 7.799487 5.627003 7.279637 9.513445 7.424772 10.440523 7.104889 11.772927 10.459453 3.864466 3.409181 3.494526 2.166112 2.172530 1.092491 5.333586 4.772557 8.118133 8.447893 5.594580 5.721062 4.820006 7.347195 6.659708 8.299030 9.850575 7.715653 7.551443 11.900118 12.588515 12.029627 9.597795 10.707827 11.340170 3.881035 4.331078 2.431229 2.600171 2.476869 2.516100 0.000000 7.004620 7.042006 5.305158 4.881276 4.926688 7.350179 8.482956 7.865257 6.065882 7.880995 9.890072 7.183911 10.866063 6.357117 12.262049 10.863229 3.077801 2.855186 2.772512 2.160617 2.159998 1.095774 4.447434 4.188184 8.327819 8.505068 6.313368 5.941278 5.230427 8.162196 7.259279 8.834995 10.243783 6.863948 6.723169 12.395164 12.981646 12.650581 9.938556 11.259067 11.638479 2.736169 3.818812 3.062642 2.425601 2.515337 3.060888 1.760758 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1677,2.3331,.6783;.6286,1.3568,-1.3079;-2.2596,1.5934,-2.2626;-2.1286,1.1126,2.2904;-2.0415,1.7304,.0521;1.77,-.6974,.8818;2.8539,-.1901,-.0493;1.9382,.8137,.6347;.5852,-1.4262,.2759;2.1231,-1.1878,2.2721;4.2934,-.2196,.2999;.894,1.5099,-.1317;5.3049,-.6026,-.4956;-1.0981,2.8123,.1724;6.7291,-.5766,-.001;5.1527,-1.0869,-1.914;-3.0803,-.1678,-.7963;-3.0562,-.304,.5381;-3.6548,-1.1606,-1.7467;-3.6075,-1.4638,1.2922;-3.8679,-2.5026,-1.021;-4.5032,-2.3075,.3659;-2.4259,1.1195,-1.1571;-2.3752,.8814,1.1223;2.6174,-.3361,-1.097;2.3254,1.3701,1.4797;.8062,-2.4966,.2188;.3462,-1.0778,-.7295;-.3038,-1.3012,.9024;2.4373,-2.236,2.2304;1.2458,-1.1268,2.9234;2.9255,-.6098,2.7321;4.5396,.1054,1.3076;-.9839,3.2858,-.8002;-1.4296,3.5296,.9174;6.8004,-.2242,1.0306;7.346,.0745,-.632;7.1759,-1.5765,-.0563;4.1208,-1.1015,-2.265;5.5571,-2.1014,-2.0102;5.7361,-.4553,-2.5941;-4.6055,-.7748,-2.135;-2.994,-1.2758,-2.611;-2.7695,-2.0616,1.6725;-4.1586,-1.1149,2.1707;-4.4935,-3.155,-1.6346;-2.8984,-2.9999,-.904;-4.6999,-3.2765,.8307;-5.4689,-1.8032,.249; 0.4126306 0.1283076 0.1219145 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= 678 RedAO= T EigKep= 1.53D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.76D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10693148228 -1095.10693148228 0.000000000000 -1095.10693148 2 1.090408727515e+03 -6.855528932658e+03 2.518419286860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15226 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= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.81D+02 7.24D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 7.74D+01 1.64D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 7.68D-01 1.44D-01. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 2.97D-03 7.95D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 8.37D-06 3.03D-04. 120 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 1.74D-08 1.07D-05. 36 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.48D-11 4.37D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 3.35D-14 2.27D-08. 1 vectors produced by pass 8 Test12= 5.23D-14 1.00D-09 XBig12= 5.18D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 895 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.121 1.310 315.790 -11.150 -2.307 390.209 323.934 -2.337 311.997 -11.018 -2.933 416.526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143821.800S 2024-10-10T00:29:59.000 -19.17887 -19.14088 -19.14004 -19.12652 -14.37246 -10.31657 -10.31102 -10.31087 -10.27540 -10.20469 -10.20384 -10.19950 -10.18780 -10.18282 -10.17724 -10.17723 -10.17533 -10.16547 -10.16525 -10.16061 -10.15646 -10.15551 -10.15536 -10.15484 -1.12329 -1.09124 -1.07651 -1.03725 -0.97527 -0.88539 -0.86578 -0.80632 -0.79588 -0.76138 -0.74757 -0.73149 -0.69871 -0.68788 -0.68582 -0.67443 -0.66083 -0.63041 -0.61606 -0.58643 -0.56090 -0.55711 -0.54281 -0.53605 -0.52143 -0.50571 -0.50027 -0.49275 -0.48251 -0.47014 -0.46488 -0.46317 -0.45178 -0.45014 -0.43892 -0.43620 -0.43461 -0.42950 -0.42394 -0.41732 -0.41436 -0.41107 -0.40182 -0.39823 -0.38915 -0.38532 -0.37943 -0.37863 -0.37826 -0.36772 -0.36239 -0.35139 -0.34173 -0.33749 -0.33187 -0.33020 -0.32799 -0.31928 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1.97919 1.98224 1.99194 2.01120 2.01146 2.02289 2.03353 2.03639 2.04931 2.05504 2.05837 2.06397 2.08470 2.09572 2.10952 2.11437 2.12685 2.14305 2.15667 2.16860 2.17467 2.18149 2.19794 2.20413 2.21087 2.22027 2.23430 2.23668 2.25152 2.26237 2.26883 2.29189 2.29592 2.31705 2.32856 2.33488 2.34303 2.35042 2.35226 2.37696 2.39577 2.41348 2.42823 2.43858 2.44440 2.45373 2.46132 2.47829 2.48805 2.49869 2.51035 2.51236 2.51780 2.52778 2.53245 2.54075 2.54775 2.55045 2.55608 2.55912 2.56178 2.56877 2.57390 2.58688 2.59054 2.60072 2.60599 2.60706 2.61957 2.64600 2.64889 2.66251 2.67208 2.67872 2.68729 2.70385 2.70565 2.72027 2.73056 2.73397 2.75073 2.75373 2.76256 2.77500 2.78319 2.79041 2.79604 2.80358 2.81020 2.82164 2.82531 2.82967 2.84094 2.84743 2.85695 2.85782 2.87262 2.87910 2.88683 2.89930 2.90071 2.90339 2.91662 2.92363 2.92827 2.93518 2.94402 2.95370 2.95582 2.96013 2.98049 2.98472 3.00944 3.01114 3.01997 3.03999 3.06274 3.07856 3.08440 3.10495 3.11274 3.12045 3.14446 3.16613 3.17295 3.19312 3.19680 3.21602 3.22600 3.24825 3.26693 3.29436 3.30553 3.31964 3.33628 3.35399 3.36144 3.38020 3.41383 3.43341 3.44484 3.46871 3.48893 3.53341 3.57417 3.58123 3.63135 3.66444 3.69306 3.70209 3.71563 3.74969 3.76906 3.78642 3.79962 3.81484 3.83173 3.83597 3.83998 3.84496 3.84834 3.85490 3.85949 3.86504 3.86984 3.90475 3.92683 3.98883 4.02223 4.08182 4.12668 4.14351 4.15658 4.16477 4.24346 4.27509 4.28156 4.31122 4.31810 4.40203 4.48822 4.55546 4.60161 4.92797 5.02716 5.08128 5.09309 5.11109 5.14901 5.22561 5.26145 5.29619 5.39996 5.65747 5.76288 5.82753 5.89818 23.67821 23.70050 23.80186 23.83567 23.85043 23.86143 23.87700 23.88567 23.90238 23.93904 23.94255 23.95853 23.96627 23.98243 23.99759 24.01555 24.02432 24.20608 24.25151 35.55088 49.92312 49.99658 50.02994 50.07208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.022721 -0.330558 -0.393943 -0.373187 0.135813 0.286719 0.830928 -0.573676 -0.782263 -0.516799 -0.255380 -0.043646 0.152321 -0.134219 -0.642076 -0.763297 0.606456 0.583509 -0.676741 -0.527003 -0.235051 -0.491095 -0.086731 -0.092058 0.173828 0.200704 0.169805 0.153063 0.174612 0.161930 0.163421 0.152726 0.140154 0.221369 0.229977 0.150951 0.158775 0.159647 0.151253 0.163739 0.162463 0.203780 0.192415 0.197471 0.192890 0.165930 0.163086 0.168155 0.172558 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.022721 -0.330558 -0.393943 -0.373187 0.135813 0.286719 1.004756 -0.372972 -0.284784 -0.038721 -0.115226 -0.043646 0.152321 0.317126 -0.172703 -0.285843 0.606456 0.583509 -0.280546 -0.136643 0.093964 -0.150382 -0.086731 -0.092058 -0.00000 -4.77677339e-01 -1.91866424e+00 7.78865510e-01 3.39121123e+02 1.31007918e+00 3.15789703e+02 -1.11497964e+01 -2.30659214e+00 3.90208986e+02 -5.1625 -0.0005 0.0005 0.0008 9.3813 10.4280 23.3670 26.6259 34.6020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5243 26.5161 34.5530 37.1244 56.7127 80.8798 93.1884 99.7330 119.6084 135.8342 139.5456 143.4515 171.3457 179.0626 192.0232 202.3946 221.1743 240.5991 256.8566 264.6394 274.9179 284.5528 288.7499 317.4315 335.6642 342.5218 359.7995 383.7065 401.0031 427.4498 445.6375 458.6098 465.0695 473.1328 509.2682 523.1363 552.2180 571.7838 616.9333 661.2337 666.7313 712.8599 745.7957 751.3195 759.1501 773.9358 830.6335 837.1405 839.2486 846.8713 877.9135 880.0952 898.8237 913.3824 934.0545 941.6341 954.0941 966.1117 970.0063 979.1096 984.8044 996.7696 1011.2110 1024.2579 1063.1988 1066.8035 1083.2100 1087.8418 1095.9105 1097.7669 1098.0110 1127.2685 1147.1176 1147.8050 1169.3789 1175.1086 1193.5568 1210.6327 1223.0364 1245.9771 1252.1314 1258.8823 1288.7878 1308.0405 1341.1402 1343.2910 1359.4755 1361.8974 1373.0049 1379.6088 1390.7349 1405.1465 1409.7477 1411.4115 1412.2013 1417.9738 1431.7075 1445.9610 1448.5282 1450.5635 1456.9779 1471.4793 1472.4489 1475.3528 1477.4096 1479.0551 1482.2501 1482.5632 1484.1404 1489.3126 1498.7041 1682.5878 1707.6644 1708.5463 1715.5502 1784.0515 3003.1513 3011.2125 3015.1874 3016.8332 3020.3379 3021.9805 3026.0682 3028.0421 3045.7455 3050.1366 3063.2877 3064.4096 3074.9176 3079.4221 3079.4897 3080.2926 3094.0566 3110.5262 3116.1396 3117.9034 3121.2885 3136.2294 3162.8879 3173.4930 3185.2734 3.5285 4.2400 3.7785 5.6937 3.7877 4.0835 3.2728 3.5723 3.6991 1.5629 2.1304 3.2325 5.5896 3.3868 1.2943 2.6568 1.3838 4.1510 3.1086 1.3196 3.0713 3.3058 1.9334 2.4307 2.8489 4.9598 3.1214 4.3289 2.4114 2.9200 2.7901 3.2581 2.9605 2.7982 2.8381 5.1106 2.8216 3.6845 5.6825 6.1763 4.2854 4.0838 4.8660 4.9998 4.5767 3.9796 3.6358 3.0840 2.7643 2.0956 2.9486 1.6119 3.7913 1.6036 3.5107 3.2123 2.9734 1.4993 1.4957 1.7508 1.8682 2.2220 1.2767 1.8847 1.6012 2.0420 1.8216 3.7288 1.9888 1.5810 1.6051 1.9920 1.8275 1.2539 2.3830 1.6963 2.5112 2.2135 2.6294 1.7970 1.2851 2.4361 1.2214 2.0968 1.4814 1.4000 1.4660 1.3484 2.3082 1.6766 1.5962 1.3108 1.3628 1.2859 3.0547 1.2350 1.3752 1.1071 1.0885 1.6806 1.0497 1.0425 1.0463 1.0746 1.0978 1.0825 1.0854 1.0921 1.1080 1.0580 1.2116 12.7634 9.3532 10.5113 6.5608 12.4267 1.0380 1.0410 1.0691 1.0692 1.0379 1.0667 1.0379 1.0619 1.0998 1.0994 1.0924 1.0935 1.1018 1.0982 1.0986 1.1036 1.1005 1.0996 1.0970 1.0993 1.0579 1.0880 1.0879 1.0878 1.1132 0.0011 0.0018 0.0027 0.0046 0.0072 0.0157 0.0167 0.0209 0.0312 0.0170 0.0244 0.0392 0.0967 0.0640 0.0281 0.0641 0.0399 0.1416 0.1208 0.0545 0.1368 0.1577 0.0950 0.1443 0.1891 0.3428 0.2381 0.3755 0.2285 0.3143 0.3265 0.4037 0.3773 0.3691 0.4337 0.8240 0.5069 0.7097 1.2743 1.5911 1.1224 1.2227 1.5946 1.6628 1.5540 1.4044 1.4780 1.2734 1.1471 0.8855 1.3390 0.7356 1.8046 0.7882 1.8046 1.6782 1.5947 0.8245 0.8292 0.9889 1.0675 1.3007 0.7692 1.1650 1.0664 1.3692 1.2593 2.5998 1.4073 1.1225 1.1401 1.4914 1.4168 0.9733 1.9200 1.3801 2.1077 1.9114 2.3173 1.6437 1.1871 2.2746 1.1953 2.1137 1.5699 1.4884 1.5964 1.4735 2.5637 1.8801 1.8190 1.5249 1.5958 1.5093 3.5893 1.4630 1.6608 1.3638 1.3457 2.0835 1.3128 1.3300 1.3366 1.3781 1.4118 1.3953 1.4050 1.4143 1.4379 1.3827 1.6034 21.2898 16.0701 18.0784 11.3767 23.3035 5.5158 5.5617 5.7268 5.7332 5.5786 5.7393 5.5998 5.7367 6.0113 6.0264 6.0397 6.0499 6.1378 6.1359 6.1385 6.1697 6.2071 6.2686 6.2763 6.2963 6.0724 6.3052 6.4120 6.4549 6.6543 0.2753 1.6909 0.5089 0.8280 2.0288 2.2010 1.6687 0.9687 5.2611 1.7501 2.9615 1.0149 5.5906 3.4356 3.6662 1.8366 0.6257 1.5567 2.2260 2.6408 4.8171 1.6381 0.4609 2.7453 35.6665 17.3320 7.9052 4.1247 0.7151 15.2648 5.3158 11.9003 9.8204 5.1033 21.1183 17.3325 3.0986 10.3934 36.4138 7.0603 19.9413 6.9840 51.6076 73.3374 22.3548 10.5404 9.6830 34.2882 44.4339 3.7429 33.1807 85.2543 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6007,1.8857,-1.4143;.3248,-.2931,-1.9501;-2.6951,.0124,-2.2602;-1.1189,2.9471,.8831;-1.7261,1.7004,-.9813;1.9817,-.3452,.8011;2.7335,-1.0119,-.3345;2.1579,.3801,-.5464;.6195,-.8945,1.1815;2.7361,.243,1.9771;4.2031,-1.1996,-.326;.9684,.5722,-1.3894;4.873,-2.3086,-.678;-.7269,2.1933,-1.8945;6.3791,-2.3521,-.6208;4.2357,-3.5898,-1.1489;-3.1055,.1971,.1319;-2.6567,1.0644,1.0519;-4.0214,-.9445,.4085;-3.0061,1.0372,2.4993;-4.073,-1.2058,1.9258;-4.2075,.1005,2.7262;-2.5223,.5577,-1.1893;-1.7471,2.0329,.3848;2.1595,-1.7887,-.8264;2.8345,1.2256,-.5202;.7399,-1.6746,1.9397;.089,-1.3286,.3333;-.0066,-.1054,1.61;2.9509,-.5392,2.7127;2.1249,1.0063,2.4686;3.6804,.7039,1.6846;4.7849,-.3416,.0015;-.9056,1.7585,-2.8754;-.7503,3.2781,-1.94;6.8054,-1.4086,-.2722;6.7975,-2.5759,-1.6094;6.7177,-3.1524,.0481;3.1472,-3.5503,-1.1891;4.5201,-4.4164,-.4871;4.6054,-3.8515,-2.1474;-5.0197,-.7032,.0227;-3.6874,-1.8319,-.1373;-2.1306,.6894,3.062;-3.2169,2.0499,2.8555;-4.9053,-1.8758,2.1536;-3.1527,-1.718,2.2285;-4.3044,-.1182,3.7922;-5.1238,.6161,2.4175; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetramethrin_1R CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2151.6341477156 49 49 49 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 -0.0548683068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.260670 0.000000 3.884236 3.051093 0.000000 3.059661 4.539818 4.580110 0.000000 2.373984 3.019740 2.328956 2.323565 0.000000 3.434040 3.212040 5.601089 4.523237 4.594529 0.000000 3.756485 2.988053 5.850360 5.656564 5.259548 1.516317 0.000000 2.333421 2.404943 5.159787 4.401059 4.125194 1.540416 1.521212 0.000000 3.803724 3.202372 4.863553 4.227124 4.112556 1.517254 2.604014 2.641340 0.000000 4.331310 4.639479 6.892447 4.834168 5.548631 1.515962 2.630335 2.592532 2.531200 0.000000 4.866269 4.301202 7.265986 6.854148 6.632815 2.633351 1.481555 2.593639 3.899679 3.088286 0.000000 1.364248 1.215482 3.806926 3.893661 2.949482 2.582006 2.595723 1.470499 2.980296 3.816597 3.838387 0.000000 6.032159 5.134816 8.072541 8.121647 7.727347 3.794971 2.525237 3.823424 4.852772 4.257566 1.342626 4.904187 0.000000 1.444938 2.700290 2.960353 2.904611 1.440497 4.587741 4.968054 3.664291 4.561687 5.548470 6.186828 2.399420 7.287400 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6.218116 7.174554 6.888392 4.761322 6.961675 8.576913 6.290215 9.382212 6.111006 10.818731 9.174512 2.474309 2.814841 1.540423 2.549133 0.000000 6.591661 6.524134 5.211498 4.586904 4.739519 6.497013 7.666970 7.162784 5.164883 6.985307 9.041214 6.629480 9.992359 6.151813 11.370734 9.996138 2.820258 2.477349 2.549133 1.540180 1.537921 0.000000 3.401184 3.067421 1.214159 3.460299 1.408255 5.006359 5.551398 4.727490 4.195285 6.146227 7.004611 3.496499 7.947831 2.529059 9.382216 7.929372 1.488487 2.301649 2.656460 3.750886 3.900994 4.287125 0.000000 2.961587 3.892990 3.460868 1.215983 1.406194 4.442254 5.464859 4.341411 3.847816 5.083159 6.808777 3.557459 7.987783 2.502340 9.288477 8.352398 2.297661 1.486768 3.746775 2.654729 4.274789 3.907672 2.292405 0.000000 4.034462 2.620206 5.372765 6.008119 5.224525 2.182654 1.083857 2.186826 2.683810 3.510019 2.184870 2.703611 2.766819 5.032752 4.262005 2.767441 5.708101 5.904615 6.359394 6.762364 6.837998 7.531854 5.249471 5.597674 0.000000 2.495026 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8.162196 7.259279 8.834995 10.243783 6.863948 6.723169 12.395164 12.981646 12.650581 9.938556 11.259067 11.638479 2.736169 3.818812 3.062642 2.425601 2.515337 3.060888 1.760758 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1677,2.3331,.6783;.6286,1.3568,-1.3079;-2.2596,1.5934,-2.2626;-2.1286,1.1126,2.2904;-2.0415,1.7304,.0521;1.77,-.6974,.8818;2.8539,-.1901,-.0493;1.9382,.8137,.6347;.5852,-1.4262,.2759;2.1231,-1.1878,2.2721;4.2934,-.2196,.2999;.894,1.5099,-.1317;5.3049,-.6026,-.4956;-1.0981,2.8123,.1724;6.7291,-.5766,-.001;5.1527,-1.0869,-1.914;-3.0803,-.1678,-.7963;-3.0562,-.304,.5381;-3.6548,-1.1606,-1.7467;-3.6075,-1.4638,1.2922;-3.8679,-2.5026,-1.021;-4.5032,-2.3075,.3659;-2.4259,1.1195,-1.1571;-2.3752,.8814,1.1223;2.6174,-.3361,-1.097;2.3254,1.3701,1.4797;.8062,-2.4966,.2188;.3462,-1.0778,-.7295;-.3038,-1.3012,.9024;2.4373,-2.236,2.2304;1.2458,-1.1268,2.9234;2.9255,-.6098,2.7321;4.5396,.1054,1.3076;-.9839,3.2858,-.8002;-1.4296,3.5296,.9174;6.8004,-.2242,1.0306;7.346,.0745,-.632;7.1759,-1.5765,-.0563;4.1208,-1.1015,-2.265;5.5571,-2.1014,-2.0102;5.7361,-.4553,-2.5941;-4.6055,-.7748,-2.135;-2.994,-1.2758,-2.611;-2.7695,-2.0616,1.6725;-4.1586,-1.1149,2.1707;-4.4935,-3.155,-1.6346;-2.8984,-2.9999,-.904;-4.6999,-3.2765,.8307;-5.4689,-1.8032,.249; 0.4126306 0.1283076 0.1219145 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= 678 RedAO= T EigKep= 1.53D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.76D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10693148223 -1095.10693148 1 1.090408727543e+03 -6.855528932916e+03 2.518419287091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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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0.43775 0.44014 0.44478 0.44968 0.46018 0.46493 0.47008 0.47361 0.47621 0.48376 0.49035 0.49562 0.49975 0.51138 0.51838 0.52974 0.53825 0.54589 0.54842 0.55631 0.56290 0.56421 0.56837 0.57509 0.58361 0.59175 0.59567 0.60102 0.61247 0.61826 0.61876 0.62488 0.62878 0.63193 0.63577 0.64111 0.64383 0.65216 0.65687 0.66034 0.66155 0.66635 0.67457 0.67542 0.67884 0.68393 0.68710 0.69288 0.69714 0.69931 0.70042 0.70160 0.70499 0.71031 0.71418 0.71571 0.71875 0.72570 0.72723 0.73074 0.73691 0.73955 0.74292 0.74748 0.75190 0.75789 0.76159 0.76678 0.76750 0.77234 0.77395 0.77663 0.78134 0.78456 0.78933 0.80081 0.81184 0.81764 0.82362 0.83277 0.84169 0.84950 0.85714 0.86776 0.87077 0.87472 0.89490 0.90222 0.91731 0.91859 0.92422 0.93174 0.94671 0.95260 0.96170 0.96985 0.98145 0.98988 0.99819 1.00735 1.01290 1.02300 1.03605 1.04915 1.05042 1.05556 1.06806 1.08429 1.08955 1.09645 1.10567 1.10966 1.12647 1.13364 1.14122 1.14737 1.14868 1.17295 1.17882 1.19008 1.19703 1.20268 1.21243 1.21678 1.22276 1.23282 1.24139 1.26142 1.26951 1.27300 1.27626 1.29052 1.29632 1.31206 1.32721 1.33950 1.34374 1.34805 1.35588 1.36862 1.38704 1.39110 1.40006 1.40729 1.41205 1.41562 1.42652 1.42754 1.43017 1.44898 1.46343 1.46739 1.47406 1.47737 1.48360 1.49860 1.50078 1.50585 1.51883 1.52530 1.53062 1.53432 1.54926 1.56523 1.56821 1.56886 1.57923 1.58105 1.59051 1.59266 1.59343 1.60261 1.60770 1.61098 1.61776 1.62897 1.63182 1.63922 1.64187 1.65319 1.65490 1.66452 1.66915 1.67097 1.68214 1.68782 1.69233 1.69994 1.70249 1.71630 1.71925 1.72399 1.73094 1.73549 1.74106 1.74402 1.75508 1.76483 1.76552 1.77007 1.78409 1.78631 1.79317 1.79905 1.80281 1.80834 1.81344 1.82081 1.82307 1.83683 1.84691 1.85536 1.86243 1.87219 1.87969 1.88610 1.89912 1.91525 1.92349 1.92512 1.93090 1.93940 1.94651 1.95294 1.96082 1.97919 1.98224 1.99194 2.01120 2.01146 2.02289 2.03353 2.03639 2.04931 2.05504 2.05837 2.06397 2.08470 2.09572 2.10952 2.11437 2.12685 2.14305 2.15667 2.16860 2.17467 2.18149 2.19794 2.20413 2.21087 2.22027 2.23430 2.23668 2.25152 2.26237 2.26883 2.29189 2.29592 2.31705 2.32856 2.33488 2.34303 2.35042 2.35226 2.37696 2.39577 2.41348 2.42823 2.43858 2.44440 2.45373 2.46132 2.47829 2.48805 2.49869 2.51035 2.51236 2.51780 2.52778 2.53245 2.54075 2.54775 2.55045 2.55608 2.55912 2.56178 2.56877 2.57390 2.58688 2.59054 2.60072 2.60599 2.60706 2.61957 2.64600 2.64889 2.66251 2.67208 2.67872 2.68729 2.70385 2.70565 2.72027 2.73056 2.73397 2.75073 2.75373 2.76256 2.77500 2.78319 2.79041 2.79604 2.80358 2.81020 2.82164 2.82531 2.82967 2.84094 2.84743 2.85695 2.85782 2.87262 2.87910 2.88683 2.89930 2.90071 2.90339 2.91662 2.92363 2.92827 2.93518 2.94402 2.95370 2.95582 2.96013 2.98049 2.98472 3.00944 3.01114 3.01997 3.03999 3.06274 3.07856 3.08440 3.10495 3.11274 3.12045 3.14446 3.16613 3.17295 3.19312 3.19680 3.21602 3.22600 3.24825 3.26693 3.29436 3.30553 3.31964 3.33628 3.35399 3.36144 3.38020 3.41383 3.43341 3.44484 3.46871 3.48893 3.53341 3.57417 3.58123 3.63135 3.66444 3.69306 3.70209 3.71563 3.74969 3.76906 3.78642 3.79962 3.81484 3.83173 3.83597 3.83998 3.84496 3.84834 3.85490 3.85949 3.86504 3.86984 3.90475 3.92683 3.98883 4.02223 4.08182 4.12668 4.14351 4.15658 4.16477 4.24346 4.27509 4.28156 4.31122 4.31810 4.40203 4.48822 4.55546 4.60161 4.92797 5.02716 5.08128 5.09309 5.11109 5.14901 5.22561 5.26145 5.29619 5.39996 5.65747 5.76288 5.82753 5.89818 23.67821 23.70050 23.80186 23.83567 23.85043 23.86143 23.87700 23.88567 23.90238 23.93904 23.94255 23.95853 23.96627 23.98243 23.99759 24.01555 24.02432 24.20608 24.25151 35.55088 49.92312 49.99658 50.02994 50.07208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.022721 -0.330558 -0.393943 -0.373187 0.135813 0.286719 0.830928 -0.573676 -0.782263 -0.516799 -0.255380 -0.043646 0.152321 -0.134219 -0.642076 -0.763297 0.606456 0.583509 -0.676741 -0.527003 -0.235051 -0.491095 -0.086731 -0.092059 0.173828 0.200704 0.169805 0.153063 0.174612 0.161930 0.163421 0.152726 0.140154 0.221369 0.229977 0.150951 0.158775 0.159647 0.151253 0.163739 0.162463 0.203780 0.192415 0.197471 0.192890 0.165930 0.163086 0.168155 0.172558 -0.00000 -1.2141 -4.8768 1.9797 5.4015 -118.2311 -136.6836 -162.3791 7.5128 1.8870 5.3005 20.8668 2.4144 -23.2812 7.5128 1.8870 5.3005 -30.8826 36.4229 3.2169 -28.5280 -40.5106 -9.3929 33.0645 -34.7373 7.7980 -0.3974 -8951.3417 -1893.1860 -1658.8840 66.8329 -44.8722 -25.6804 12.9824 15.2992 28.2748 -1898.1963 -1846.6874 -636.3073 57.6243 -25.1976 79.3576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_1R CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1069315 RMSD=1.686e-09 Dipole=-0.3211214,-0.5091443,2.0380708 Quadrupole=13.6822508,-5.996864,-7.6853868,-3.2319083,-10.1038836,-8.1732049 PG=C01 [X(C19H25N1O4)] 0 0.6007272212 1.8857358404 -1.4143345726 0 0.3248213066 -0.2931322942 -1.9500937984 0 -2.6950545974 0.0123579763 -2.2602468727 0 -1.1188577683 2.9470567267 0.8830876718 0 -1.7260681353 1.7004105425 -0.9813484625 0 1.9817438787 -0.3452402188 0.8011050754 0 2.7334875037 -1.0119336691 -0.3345091672 0 2.1578594487 0.3801343953 -0.5463722737 0 0.6195081312 -0.8945090293 1.1814698681 0 2.7360786368 0.2430397308 1.9771350448 0 4.2030899719 -1.1995557884 -0.3259732459 0 0.968390334 0.5722015368 -1.3893676537 0 4.8730065054 -2.3085874788 -0.6779738535 0 -0.7269394891 2.1932855532 -1.8945004735 0 6.3791247713 -2.3520858899 -0.620781374 0 4.2357488935 -3.5898081199 -1.1489114466 0 -3.1054904231 0.1971456465 0.1319377421 0 -2.6567335049 1.0643929592 1.0518846454 0 -4.0214200114 -0.9445302837 0.408549238 0 -3.0061282071 1.037164392 2.4992551482 0 -4.072961757 -1.2058383494 1.9257720535 0 -4.207487944 0.1004718571 2.726183683 0 -2.5223476925 0.5576543355 -1.1892634245 0 -1.7471336626 2.0329491882 0.3847979903 0 2.1595298469 -1.7886853136 -0.8264195846 0 2.8345457472 1.2256434223 -0.5201927346 0 0.7399478355 -1.6745575343 1.9396611086 0 0.0890336338 -1.3285534985 0.3333439507 0 -0.0066499738 -0.1053880277 1.6100367369 0 2.9508689371 -0.5392000639 2.7127150229 0 2.1248572295 1.0062651598 2.4685540922 0 3.680354796 0.7039457657 1.6846298723 0 4.7848580208 -0.3415548869 0.0014611576 0 -0.9055551984 1.7585003469 -2.8754492342 0 -0.7503330626 3.278077203 -1.9400297123 0 6.8054488348 -1.4086101815 -0.2722056361 0 6.7975480731 -2.5759289709 -1.6094356342 0 6.7177491451 -3.1523899944 0.0480868991 0 3.1471800172 -3.5502742816 -1.1890745975 0 4.5200654971 -4.4164022478 -0.487105059 0 4.605373643 -3.8515427733 -2.1473505353 0 -5.0196709913 -0.7032446899 0.0227400177 0 -3.6873808334 -1.8319058379 -0.1373172974 0 -2.1305827952 0.6894157484 3.0620065576 0 -3.216931122 2.0499372353 2.8554809726 0 -4.9053042179 -1.8757552805 2.153605194 0 -3.1527264451 -1.7180335387 2.2285039054 0 -4.3043943266 -0.1182270441 3.7921656671 0 -5.1237512081 0.6161404543 2.4175284106 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6007,1.8857,-1.4143;.3248,-.2931,-1.9501;-2.6951,.0124,-2.2602;-1.1189,2.9471,.8831;-1.7261,1.7004,-.9813;1.9817,-.3452,.8011;2.7335,-1.0119,-.3345;2.1579,.3801,-.5464;.6195,-.8945,1.1815;2.7361,.243,1.9771;4.2031,-1.1996,-.326;.9684,.5722,-1.3894;4.873,-2.3086,-.678;-.7269,2.1933,-1.8945;6.3791,-2.3521,-.6208;4.2357,-3.5898,-1.1489;-3.1055,.1971,.1319;-2.6567,1.0644,1.0519;-4.0214,-.9445,.4085;-3.0061,1.0372,2.4993;-4.073,-1.2058,1.9258;-4.2075,.1005,2.7262;-2.5223,.5577,-1.1893;-1.7471,2.0329,.3848;2.1595,-1.7887,-.8264;2.8345,1.2256,-.5202;.7399,-1.6746,1.9397;.089,-1.3286,.3333;-.0066,-.1054,1.61;2.9509,-.5392,2.7127;2.1249,1.0063,2.4686;3.6804,.7039,1.6846;4.7849,-.3416,.0015;-.9056,1.7585,-2.8754;-.7503,3.2781,-1.94;6.8054,-1.4086,-.2722;6.7975,-2.5759,-1.6094;6.7177,-3.1524,.0481;3.1472,-3.5503,-1.1891;4.5201,-4.4164,-.4871;4.6054,-3.8515,-2.1474;-5.0197,-.7032,.0227;-3.6874,-1.8319,-.1373;-2.1306,.6894,3.062;-3.2169,2.0499,2.8555;-4.9053,-1.8758,2.1536;-3.1527,-1.718,2.2285;-4.3044,-.1182,3.7922;-5.1238,.6161,2.4175; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tetramethrin_1R CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2151.6341477156 49 49 49 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 -0.0548683068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.260670 0.000000 3.884236 3.051093 0.000000 3.059661 4.539818 4.580110 0.000000 2.373984 3.019740 2.328956 2.323565 0.000000 3.434040 3.212040 5.601089 4.523237 4.594529 0.000000 3.756485 2.988053 5.850360 5.656564 5.259548 1.516317 0.000000 2.333421 2.404943 5.159787 4.401059 4.125194 1.540416 1.521212 0.000000 3.803724 3.202372 4.863553 4.227124 4.112556 1.517254 2.604014 2.641340 0.000000 4.331310 4.639479 6.892447 4.834168 5.548631 1.515962 2.630335 2.592532 2.531200 0.000000 4.866269 4.301202 7.265986 6.854148 6.632815 2.633351 1.481555 2.593639 3.899679 3.088286 0.000000 1.364248 1.215482 3.806926 3.893661 2.949482 2.582006 2.595723 1.470499 2.980296 3.816597 3.838387 0.000000 6.032159 5.134816 8.072541 8.121647 7.727347 3.794971 2.525237 3.823424 4.852772 4.257566 1.342626 4.904187 0.000000 1.444938 2.700290 2.960353 2.904611 1.440497 4.587741 4.968054 3.664291 4.561687 5.548470 6.186828 2.399420 7.287400 0.000000 7.209628 6.531535 9.519410 9.303885 9.069007 5.038467 3.894693 5.028881 6.208528 5.172585 2.479993 6.198244 1.507831 8.531056 0.000000 6.577645 5.177385 7.889658 8.690882 7.972312 4.405715 3.092811 4.521186 5.076663 5.168356 2.528161 5.296770 1.506455 7.656915 2.530798 0.000000 4.356414 4.042557 2.434163 3.474615 2.324224 5.159643 5.981063 5.310032 4.021050 6.126238 7.454918 4.364807 8.401849 3.707901 9.850030 8.359150 0.000000 4.167480 4.443469 3.475408 2.436796 2.324800 4.854424 5.940345 5.118881 3.819404 5.532914 7.353988 4.398123 8.430088 3.698606 9.803921 8.602988 1.341567 0.000000 5.718178 4.987718 3.130072 4.877961 3.767780 6.045761 6.795988 6.391409 4.705117 7.038080 8.261182 5.516447 9.063774 5.099365 10.545713 8.809314 1.489585 2.512374 0.000000 5.389403 5.715035 4.878509 3.133923 3.767367 5.447350 6.721028 6.031111 4.314297 5.820325 8.059631 5.579819 9.130696 5.082952 10.454885 9.336101 2.513901 1.489194 3.054338 0.000000 6.523612 5.932610 4.572241 5.201967 4.733449 6.218116 7.174554 6.888392 4.761322 6.961675 8.576913 6.290215 9.382212 6.111006 10.818731 9.174512 2.474309 2.814841 1.540423 2.549133 0.000000 6.591661 6.524134 5.211498 4.586904 4.739519 6.497013 7.666970 7.162784 5.164883 6.985307 9.041214 6.629480 9.992359 6.151813 11.370734 9.996138 2.820258 2.477349 2.549133 1.540180 1.537921 0.000000 3.401184 3.067421 1.214159 3.460299 1.408255 5.006359 5.551398 4.727490 4.195285 6.146227 7.004611 3.496499 7.947831 2.529059 9.382216 7.929372 1.488487 2.301649 2.656460 3.750886 3.900994 4.287125 0.000000 2.961587 3.892990 3.460868 1.215983 1.406194 4.442254 5.464859 4.341411 3.847816 5.083159 6.808777 3.557459 7.987783 2.502340 9.288477 8.352398 2.297661 1.486768 3.746775 2.654729 4.274789 3.907672 2.292405 0.000000 4.034462 2.620206 5.372765 6.008119 5.224525 2.182654 1.083857 2.186826 2.683810 3.510019 2.184870 2.703611 2.766819 5.032752 4.262005 2.767441 5.708101 5.904615 6.359394 6.762364 6.837998 7.531854 5.249471 5.597674 0.000000 2.495026 3.263436 5.922527 4.534519 4.608391 2.222785 2.247541 1.083271 3.506721 2.685489 2.791456 2.159858 4.083014 3.938176 5.037291 5.054427 6.063589 5.714156 7.250964 6.577694 7.720655 7.835510 5.439685 4.739466 3.104126 0.000000 4.893297 4.148597 5.681915 5.092232 5.099406 2.146032 3.095985 3.523151 1.094457 2.768234 4.165583 4.022753 4.933171 5.640280 6.230187 5.042627 4.643117 4.452801 5.054490 4.658290 4.835699 5.314741 5.041380 4.727450 3.111180 4.341588 0.000000 3.694302 2.518289 4.034341 4.476836 3.767975 2.183588 2.745799 2.823748 1.090466 3.489814 4.168549 2.711803 4.986946 4.246464 6.443851 4.950313 3.545886 3.712375 4.129038 4.457333 4.457925 5.121318 3.563064 3.830647 2.417380 3.845814 1.767389 0.000000 3.671553 3.580454 4.713860 3.329096 3.596190 2.160002 3.480149 3.093692 1.094740 2.789036 4.761013 3.225873 5.822382 4.252587 7.127575 6.144178 3.446609 2.950062 4.273887 3.330616 4.224402 4.351460 3.821576 3.017114 3.669079 3.792350 1.768715 1.770659 0.000000 5.332543 5.357095 7.543939 5.662526 6.366765 2.151994 3.091328 3.477886 2.811796 1.095040 3.352276 4.689618 4.280434 6.497629 5.113872 5.086186 6.624357 6.064245 7.354338 6.165736 7.099147 7.186893 6.810626 5.840067 3.835740 3.685091 2.602849 3.804548 3.186065 0.000000 4.263011 4.944999 6.825025 4.099032 5.216636 2.151147 3.507238 3.079433 2.745106 1.094348 4.122388 4.050850 5.333030 5.345840 6.238694 6.218184 5.785412 4.987378 6.769486 5.131170 6.603103 6.401986 5.931053 4.515355 4.320857 3.079674 3.063415 3.762324 2.552675 1.769286 0.000000 4.525960 5.046284 7.529023 5.357841 6.109811 2.183274 2.813845 2.720334 3.489557 1.090711 2.817640 4.101411 4.009947 5.869629 4.683760 5.174335 6.979641 6.378791 7.978922 6.744161 7.988701 7.979165 6.837703 5.737024 3.851167 2.418430 3.790556 4.342190 3.775525 1.770458 1.767910 0.000000 4.946944 4.868556 7.822383 6.815137 6.894033 2.914943 2.184126 2.778863 4.364438 2.905604 1.087121 4.163506 2.082935 6.356099 2.640285 3.489416 7.909793 7.645742 8.836279 8.296946 9.105544 9.406476 7.457993 6.960757 3.109971 2.555768 4.679189 4.809894 5.059826 3.279249 3.870242 2.268492 0.000000 2.102363 2.565016 2.574839 3.947754 2.065002 5.126331 5.232047 4.087665 5.081621 6.253454 6.430255 2.669722 7.400127 1.087751 8.662968 7.616977 4.040040 4.355727 5.272536 5.815512 6.470819 6.710448 2.626646 3.378282 5.116229 4.451912 6.138310 4.562397 4.939807 7.167916 6.189316 6.552631 6.713244 0.000000 2.010058 3.729557 3.814368 2.866248 2.088100 5.301556 5.754902 4.335659 5.388015 6.058935 6.869554 3.252538 8.026553 1.085999 9.179778 8.523774 4.396812 4.181664 5.834916 5.460545 6.788946 6.619867 3.332324 2.819358 5.948068 4.368040 6.465410 5.205172 4.960229 7.065305 5.732666 6.276568 6.892711 1.791150 0.000000 7.117285 6.786614 9.809741 9.115984 9.108001 5.054788 4.091712 4.987470 6.375213 4.934294 2.611296 6.264417 2.170009 8.505432 1.092430 3.482757 10.048308 9.869238 10.858171 10.484744 11.100092 11.513142 9.576794 9.242438 4.694270 4.771673 6.461686 6.744133 7.186509 4.952112 5.937283 4.249507 2.301366 8.733101 9.046354 0.000000 7.638397 6.871928 9.860643 9.969229 9.556862 5.829121 4.537412 5.603135 6.984590 6.107832 3.205135 6.628592 2.154751 8.913169 1.096641 2.793358 10.430364 10.474636 11.125817 11.227103 11.512725 12.127305 9.841562 9.911121 4.769075 5.598553 7.078353 7.094681 7.922480 6.134019 7.162133 5.596904 3.411501 8.929046 9.557677 1.775072 0.000000 8.058495 7.282692 10.195338 9.965585 9.793235 5.556696 4.538973 5.798681 6.600843 5.577084 3.205775 6.999570 2.154586 9.368740 1.096603 2.790065 10.378943 10.328107 10.969701 10.868044 11.124487 11.709574 10.033686 9.932540 4.837542 5.879574 6.441751 6.880961 7.545956 5.302678 6.651897 5.174492 3.411603 9.527784 10.053645 1.775119 1.756717 0.000000 6.007110 4.376509 6.926144 8.044144 7.166686 3.948582 2.710092 4.103649 4.365970 4.958137 2.717677 4.667124 2.186661 6.963828 3.493434 1.090027 7.408382 7.746126 7.793018 8.515373 8.205431 9.096611 7.001330 7.589714 2.051869 4.832653 4.370591 4.075053 5.445081 4.932451 5.931732 5.161477 3.794107 6.888513 7.898160 4.337085 3.801479 3.799716 0.000000 7.479165 6.061499 8.649619 9.375255 8.756361 4.967587 3.847798 5.346989 5.513821 5.564664 3.236439 6.189882 2.145666 8.555688 2.781254 1.096395 8.934044 9.160461 9.263534 9.762342 9.485242 10.339128 8.650425 9.035050 3.548543 5.888527 5.262718 5.462782 6.593482 5.266301 6.624067 5.624901 4.112565 8.559846 9.438914 3.783645 3.135904 2.591133 1.768546 0.000000 7.034975 5.569948 8.260674 9.389959 8.501229 5.279297 3.854054 5.143982 5.975970 6.105019 3.242265 5.776824 2.147419 8.064580 2.779384 1.096361 9.002470 9.334866 9.455417 10.169826 9.945028 10.818331 8.435838 9.021827 3.461559 5.617944 6.031952 5.737303 7.030106 6.109766 7.145477 6.024302 4.119420 7.897661 8.919532 3.784761 2.592715 3.125842 1.770702 1.755779 0.000000 6.352706 5.711730 3.335859 5.411214 4.199235 7.053639 7.767521 7.281109 5.760172 8.053991 9.242686 6.283127 10.046551 5.522069 11.535395 9.765645 2.118187 3.125245 1.097075 3.635451 2.184122 2.934997 3.048843 4.281045 7.310279 8.105807 6.147458 5.156195 5.292195 8.413821 7.742655 8.968417 9.811221 5.602289 6.158785 11.849810 12.075496 11.990245 8.733357 10.249588 10.356764 0.000000 5.817173 4.663877 2.982088 5.520600 4.127517 5.935468 6.476016 6.263169 4.600783 7.073693 7.918017 5.387353 8.590679 5.296609 10.091524 8.178602 2.127944 3.296207 1.094069 3.955652 2.190199 3.493456 2.859002 4.355946 5.887537 7.213233 4.892835 3.838775 4.425143 7.338946 6.973370 8.002097 8.603443 5.303483 6.163436 10.502231 10.613879 10.490223 7.125321 8.611861 8.768634 1.753423 0.000000 5.378556 5.667059 5.394758 3.296698 4.187417 4.805561 6.171717 5.613091 3.688934 5.006055 7.427115 5.425136 8.486798 5.366451 9.758524 8.750644 3.126992 2.111405 3.644980 1.097360 2.942083 2.184758 4.271316 3.019861 6.298088 6.145909 3.884324 4.055181 2.692772 5.239528 4.308288 5.971966 7.632376 6.156055 5.798847 9.765825 10.592279 10.106244 7.993838 9.104762 9.650431 4.418538 4.360775 0.000000 5.729991 6.413075 5.531253 3.016135 4.131114 6.081411 7.413405 6.576414 5.117650 6.282889 8.702733 6.141609 9.845259 5.364973 11.115147 10.167808 3.295898 2.130277 3.949875 1.094095 3.492452 2.190510 4.366842 2.874868 7.562919 6.978181 5.510670 5.357684 4.062322 6.690723 5.456525 7.124264 8.825718 6.186352 5.530765 11.054052 11.900585 11.560430 9.392694 10.622972 11.002011 4.342154 4.924111 1.753233 0.000000 7.562764 6.833685 5.285098 6.261861 5.720528 7.183534 8.080101 7.890957 5.694861 7.931656 9.464058 7.283230 10.189237 7.099506 11.630239 9.869318 3.409309 3.861908 2.166484 3.494488 1.092470 2.172618 4.772288 5.327353 7.668116 8.756320 5.652886 5.343799 5.237030 7.988644 7.604499 8.977101 10.044140 7.382222 7.783548 11.968480 12.312899 11.881009 8.878064 10.112657 10.623321 2.434840 2.594915 3.886435 4.330623 0.000000 6.351838 5.619997 4.832453 5.264013 4.901456 5.503164 6.458725 6.348588 4.000528 6.211845 7.803987 5.942876 8.556212 6.179161 9.968783 8.336669 2.840023 3.061428 2.159901 2.772348 1.095821 2.160363 4.154187 4.409627 6.128427 7.215816 3.903618 3.775226 3.589000 6.235221 5.944099 7.269992 8.358209 6.571636 6.936086 10.272027 10.699240 10.209696 7.397687 8.574816 9.159044 3.062788 2.428154 2.745053 3.820318 1.761254 0.000000 7.428575 7.377925 6.264082 5.292102 5.722032 6.965164 8.207310 7.799487 5.627003 7.279637 9.513445 7.424772 10.440523 7.104889 11.772927 10.459453 3.864466 3.409181 3.494526 2.166112 2.172530 1.092491 5.333586 4.772557 8.118133 8.447893 5.594580 5.721062 4.820006 7.347195 6.659708 8.299030 9.850575 7.715653 7.551443 11.900118 12.588515 12.029627 9.597795 10.707827 11.340170 3.881035 4.331078 2.431229 2.600171 2.476869 2.516100 0.000000 7.004620 7.042006 5.305158 4.881276 4.926688 7.350179 8.482956 7.865257 6.065882 7.880995 9.890072 7.183911 10.866063 6.357117 12.262049 10.863229 3.077801 2.855186 2.772512 2.160617 2.159998 1.095774 4.447434 4.188184 8.327819 8.505068 6.313368 5.941278 5.230427 8.162196 7.259279 8.834995 10.243783 6.863948 6.723169 12.395164 12.981646 12.650581 9.938556 11.259067 11.638479 2.736169 3.818812 3.062642 2.425601 2.515337 3.060888 1.760758 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1677,2.3331,.6783;.6286,1.3568,-1.3079;-2.2596,1.5934,-2.2626;-2.1286,1.1126,2.2904;-2.0415,1.7304,.0521;1.77,-.6974,.8818;2.8539,-.1901,-.0493;1.9382,.8137,.6347;.5852,-1.4262,.2759;2.1231,-1.1878,2.2721;4.2934,-.2196,.2999;.894,1.5099,-.1317;5.3049,-.6026,-.4956;-1.0981,2.8123,.1724;6.7291,-.5766,-.001;5.1527,-1.0869,-1.914;-3.0803,-.1678,-.7963;-3.0562,-.304,.5381;-3.6548,-1.1606,-1.7467;-3.6075,-1.4638,1.2922;-3.8679,-2.5026,-1.021;-4.5032,-2.3075,.3659;-2.4259,1.1195,-1.1571;-2.3752,.8814,1.1223;2.6174,-.3361,-1.097;2.3254,1.3701,1.4797;.8062,-2.4966,.2188;.3462,-1.0778,-.7295;-.3038,-1.3012,.9024;2.4373,-2.236,2.2304;1.2458,-1.1268,2.9234;2.9255,-.6098,2.7321;4.5396,.1054,1.3076;-.9839,3.2858,-.8002;-1.4296,3.5296,.9174;6.8004,-.2242,1.0306;7.346,.0745,-.632;7.1759,-1.5765,-.0563;4.1208,-1.1015,-2.265;5.5571,-2.1014,-2.0102;5.7361,-.4553,-2.5941;-4.6055,-.7748,-2.135;-2.994,-1.2758,-2.611;-2.7695,-2.0616,1.6725;-4.1586,-1.1149,2.1707;-4.4935,-3.155,-1.6346;-2.8984,-2.9999,-.904;-4.6999,-3.2765,.8307;-5.4689,-1.8032,.249; 0.4126306 0.1283076 0.1219145 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= 678 RedAO= T EigKep= 1.53D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.76D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10693148222 -1095.10693148 1 1.090408727543e+03 -6.855528932916e+03 2.518419287091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.0450 407.17 0.0010 0.000 89 90 0.70631 -1094.99502908 2 Singlet-A 3.7236 332.97 0.0182 0.000 86 90 -0.10284 88 90 0.68315 3 Singlet-A 3.8005 326.23 0.0006 0.000 86 90 0.69264 88 90 0.10139 4 Singlet-A 4.2125 294.32 0.0006 0.000 83 90 0.10178 84 90 -0.27263 85 90 -0.15831 87 90 0.61448 5 Singlet-A 4.4197 280.53 0.0031 0.000 77 90 0.11140 83 90 -0.27377 84 90 0.50040 85 90 0.19496 87 90 0.33831 6 Singlet-A 4.7513 260.95 0.0011 0.000 83 90 0.13182 84 90 -0.21251 85 90 0.65712 7 Singlet-A 4.8715 254.51 0.0349 0.000 89 91 0.70235 8 Singlet-A 5.3742 230.70 0.1260 0.000 79 90 0.21430 80 90 -0.12922 81 90 0.20302 82 90 -0.32896 83 90 0.45635 84 90 0.23592 9 Singlet-A 5.3895 230.05 0.0882 0.000 79 90 0.45179 80 90 -0.12412 81 90 0.31855 83 90 -0.33637 84 90 -0.19003 10 Singlet-A 5.4574 227.19 0.0530 0.000 77 90 0.18892 79 90 0.31425 80 90 0.19361 82 90 0.51891 83 90 0.20768 PT48494.900S 2024-10-10T02:14:46.000 -19.17887 -19.14088 -19.14004 -19.12652 -14.37246 -10.31657 -10.31102 -10.31087 -10.27540 -10.20469 -10.20384 -10.19950 -10.18780 -10.18282 -10.17724 -10.17723 -10.17533 -10.16547 -10.16525 -10.16061 -10.15646 -10.15551 -10.15536 -10.15484 -1.12329 -1.09124 -1.07651 -1.03725 -0.97527 -0.88539 -0.86578 -0.80632 -0.79588 -0.76138 -0.74757 -0.73149 -0.69871 -0.68788 -0.68582 -0.67443 -0.66083 -0.63041 -0.61606 -0.58643 -0.56090 -0.55711 -0.54281 -0.53605 -0.52143 -0.50571 -0.50027 -0.49275 -0.48251 -0.47014 -0.46488 -0.46317 -0.45178 -0.45014 -0.43892 -0.43620 -0.43461 -0.42950 -0.42394 -0.41732 -0.41436 -0.41107 -0.40182 -0.39823 -0.38915 -0.38532 -0.37943 -0.37863 -0.37826 -0.36772 -0.36239 -0.35139 -0.34173 -0.33749 -0.33187 -0.33020 -0.32799 -0.31928 -0.31283 -0.30766 -0.30038 -0.28909 -0.27935 -0.26955 -0.22757 -0.10009 -0.02091 0.00152 0.00974 0.01172 0.01658 0.01817 0.02084 0.02580 0.03019 0.03465 0.04021 0.04362 0.04437 0.04806 0.05178 0.05368 0.05545 0.05899 0.06449 0.06505 0.06693 0.06990 0.07379 0.07921 0.08173 0.08522 0.08814 0.09033 0.09351 0.09655 0.09904 0.10220 0.10666 0.11045 0.11384 0.11628 0.11898 0.12123 0.12575 0.12761 0.13098 0.13406 0.13868 0.14150 0.14155 0.14490 0.14551 0.15024 0.15304 0.15351 0.15825 0.15930 0.16506 0.16576 0.16965 0.17076 0.17308 0.17780 0.17990 0.18361 0.18579 0.18690 0.19034 0.19279 0.19586 0.19801 0.20256 0.20311 0.20611 0.20834 0.20961 0.21317 0.21418 0.21813 0.22029 0.22149 0.22264 0.22585 0.23067 0.23105 0.23351 0.23580 0.23698 0.23965 0.24244 0.24373 0.24838 0.24993 0.25123 0.25375 0.25567 0.25937 0.26081 0.26291 0.26862 0.26928 0.27061 0.27355 0.27396 0.27898 0.28140 0.28763 0.29007 0.29271 0.29437 0.29781 0.30011 0.30246 0.30402 0.30808 0.31365 0.31493 0.31664 0.32324 0.32617 0.33000 0.33180 0.33772 0.34122 0.34571 0.34710 0.34725 0.35122 0.35936 0.36189 0.36488 0.36651 0.37120 0.37429 0.38062 0.38308 0.38609 0.39380 0.39788 0.40302 0.40537 0.41037 0.41186 0.41378 0.42242 0.43399 0.43775 0.44014 0.44478 0.44968 0.46018 0.46493 0.47008 0.47361 0.47621 0.48376 0.49035 0.49562 0.49975 0.51138 0.51838 0.52974 0.53825 0.54589 0.54842 0.55631 0.56290 0.56421 0.56837 0.57509 0.58361 0.59175 0.59567 0.60102 0.61247 0.61826 0.61876 0.62488 0.62878 0.63193 0.63577 0.64111 0.64383 0.65216 0.65687 0.66034 0.66155 0.66635 0.67457 0.67542 0.67884 0.68393 0.68710 0.69288 0.69714 0.69931 0.70042 0.70160 0.70499 0.71031 0.71418 0.71571 0.71875 0.72570 0.72723 0.73074 0.73691 0.73955 0.74292 0.74748 0.75190 0.75789 0.76159 0.76678 0.76750 0.77234 0.77395 0.77663 0.78134 0.78456 0.78933 0.80081 0.81184 0.81764 0.82362 0.83277 0.84169 0.84950 0.85714 0.86776 0.87077 0.87472 0.89490 0.90222 0.91731 0.91859 0.92422 0.93174 0.94671 0.95260 0.96170 0.96985 0.98145 0.98988 0.99819 1.00735 1.01290 1.02300 1.03605 1.04915 1.05042 1.05556 1.06806 1.08429 1.08955 1.09645 1.10567 1.10966 1.12647 1.13364 1.14122 1.14737 1.14868 1.17295 1.17882 1.19008 1.19703 1.20268 1.21243 1.21678 1.22276 1.23282 1.24139 1.26142 1.26951 1.27300 1.27626 1.29052 1.29632 1.31206 1.32721 1.33950 1.34374 1.34805 1.35588 1.36862 1.38704 1.39110 1.40006 1.40729 1.41205 1.41562 1.42652 1.42754 1.43017 1.44898 1.46343 1.46739 1.47406 1.47737 1.48360 1.49860 1.50078 1.50585 1.51883 1.52530 1.53062 1.53432 1.54926 1.56523 1.56821 1.56886 1.57923 1.58105 1.59051 1.59266 1.59343 1.60261 1.60770 1.61098 1.61776 1.62897 1.63182 1.63922 1.64187 1.65319 1.65490 1.66452 1.66915 1.67097 1.68214 1.68782 1.69233 1.69994 1.70249 1.71630 1.71925 1.72399 1.73094 1.73549 1.74106 1.74402 1.75508 1.76483 1.76552 1.77007 1.78409 1.78631 1.79317 1.79905 1.80281 1.80834 1.81344 1.82081 1.82307 1.83683 1.84691 1.85536 1.86243 1.87219 1.87969 1.88610 1.89912 1.91525 1.92349 1.92512 1.93090 1.93940 1.94651 1.95294 1.96082 1.97919 1.98224 1.99194 2.01120 2.01146 2.02289 2.03353 2.03639 2.04931 2.05504 2.05837 2.06397 2.08470 2.09572 2.10952 2.11437 2.12685 2.14305 2.15667 2.16860 2.17467 2.18149 2.19794 2.20413 2.21087 2.22027 2.23430 2.23668 2.25152 2.26237 2.26883 2.29189 2.29592 2.31705 2.32856 2.33488 2.34303 2.35042 2.35226 2.37696 2.39577 2.41348 2.42823 2.43858 2.44440 2.45373 2.46132 2.47829 2.48805 2.49869 2.51035 2.51236 2.51780 2.52778 2.53245 2.54075 2.54775 2.55045 2.55608 2.55912 2.56178 2.56877 2.57390 2.58688 2.59054 2.60072 2.60599 2.60706 2.61957 2.64600 2.64889 2.66251 2.67208 2.67872 2.68729 2.70385 2.70565 2.72027 2.73056 2.73397 2.75073 2.75373 2.76256 2.77500 2.78319 2.79041 2.79604 2.80358 2.81020 2.82164 2.82531 2.82967 2.84094 2.84743 2.85695 2.85782 2.87262 2.87910 2.88683 2.89930 2.90071 2.90339 2.91662 2.92363 2.92827 2.93518 2.94402 2.95370 2.95582 2.96013 2.98049 2.98472 3.00944 3.01114 3.01997 3.03999 3.06274 3.07856 3.08440 3.10495 3.11274 3.12045 3.14446 3.16613 3.17295 3.19312 3.19680 3.21602 3.22600 3.24825 3.26693 3.29436 3.30553 3.31964 3.33628 3.35399 3.36144 3.38020 3.41383 3.43341 3.44484 3.46871 3.48893 3.53341 3.57417 3.58123 3.63135 3.66444 3.69306 3.70209 3.71563 3.74969 3.76906 3.78642 3.79962 3.81484 3.83173 3.83597 3.83998 3.84496 3.84834 3.85490 3.85949 3.86504 3.86984 3.90475 3.92683 3.98883 4.02223 4.08182 4.12668 4.14351 4.15658 4.16477 4.24346 4.27509 4.28156 4.31122 4.31810 4.40203 4.48822 4.55546 4.60161 4.92797 5.02716 5.08128 5.09309 5.11109 5.14901 5.22561 5.26145 5.29619 5.39996 5.65747 5.76288 5.82753 5.89818 23.67821 23.70050 23.80186 23.83567 23.85043 23.86143 23.87700 23.88567 23.90238 23.93904 23.94255 23.95853 23.96627 23.98243 23.99759 24.01555 24.02432 24.20608 24.25151 35.55088 49.92312 49.99658 50.02994 50.07208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.022721 -0.330558 -0.393943 -0.373187 0.135813 0.286719 0.830928 -0.573676 -0.782263 -0.516799 -0.255380 -0.043646 0.152321 -0.134219 -0.642076 -0.763297 0.606456 0.583509 -0.676741 -0.527003 -0.235051 -0.491095 -0.086731 -0.092059 0.173828 0.200704 0.169805 0.153063 0.174612 0.161930 0.163421 0.152726 0.140154 0.221369 0.229977 0.150951 0.158775 0.159647 0.151253 0.163739 0.162463 0.203780 0.192415 0.197471 0.192890 0.165930 0.163086 0.168155 0.172558 -0.00000 -1.2141 -4.8768 1.9797 5.4015 -118.2311 -136.6836 -162.3791 7.5128 1.8870 5.3005 20.8668 2.4144 -23.2812 7.5128 1.8870 5.3005 -30.8826 36.4229 3.2169 -28.5280 -40.5106 -9.3929 33.0645 -34.7373 7.7980 -0.3974 -8951.3417 -1893.1860 -1658.8840 66.8329 -44.8722 -25.6804 12.9824 15.2992 28.2748 -1898.1963 -1846.6874 -636.3073 57.6243 -25.1976 79.3576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-10T00:00:00.000 0 Electronicspectrum Tetramethrin_1R CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1069315 RMSD=2.828e-09 PG=C01 [X(C19H25N1O4)] 0 0.6007272212 1.8857358404 -1.4143345726 0 0.3248213066 -0.2931322942 -1.9500937984 0 -2.6950545974 0.0123579763 -2.2602468727 0 -1.1188577683 2.9470567267 0.8830876718 0 -1.7260681353 1.7004105425 -0.9813484625 0 1.9817438787 -0.3452402188 0.8011050754 0 2.7334875037 -1.0119336691 -0.3345091672 0 2.1578594487 0.3801343953 -0.5463722737 0 0.6195081312 -0.8945090293 1.1814698681 0 2.7360786368 0.2430397308 1.9771350448 0 4.2030899719 -1.1995557884 -0.3259732459 0 0.968390334 0.5722015368 -1.3893676537 0 4.8730065054 -2.3085874788 -0.6779738535 0 -0.7269394891 2.1932855532 -1.8945004735 0 6.3791247713 -2.3520858899 -0.620781374 0 4.2357488935 -3.5898081199 -1.1489114466 0 -3.1054904231 0.1971456465 0.1319377421 0 -2.6567335049 1.0643929592 1.0518846454 0 -4.0214200114 -0.9445302837 0.408549238 0 -3.0061282071 1.037164392 2.4992551482 0 -4.072961757 -1.2058383494 1.9257720535 0 -4.207487944 0.1004718571 2.726183683 0 -2.5223476925 0.5576543355 -1.1892634245 0 -1.7471336626 2.0329491882 0.3847979903 0 2.1595298469 -1.7886853136 -0.8264195846 0 2.8345457472 1.2256434223 -0.5201927346 0 0.7399478355 -1.6745575343 1.9396611086 0 0.0890336338 -1.3285534985 0.3333439507 0 -0.0066499738 -0.1053880277 1.6100367369 0 2.9508689371 -0.5392000639 2.7127150229 0 2.1248572295 1.0062651598 2.4685540922 0 3.680354796 0.7039457657 1.6846298723 0 4.7848580208 -0.3415548869 0.0014611576 0 -0.9055551984 1.7585003469 -2.8754492342 0 -0.7503330626 3.278077203 -1.9400297123 0 6.8054488348 -1.4086101815 -0.2722056361 0 6.7975480731 -2.5759289709 -1.6094356342 0 6.7177491451 -3.1523899944 0.0480868991 0 3.1471800172 -3.5502742816 -1.1890745975 0 4.5200654971 -4.4164022478 -0.487105059 0 4.605373643 -3.8515427733 -2.1473505353 0 -5.0196709913 -0.7032446899 0.0227400177 0 -3.6873808334 -1.8319058379 -0.1373172974 0 -2.1305827952 0.6894157484 3.0620065576 0 -3.216931122 2.0499372353 2.8554809726 0 -4.9053042179 -1.8757552805 2.153605194 0 -3.1527264451 -1.7180335387 2.2285039054 0 -4.3043943266 -0.1182270441 3.7921656671 0 -5.1237512081 0.6161404543 2.4175284106 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6007,1.8857,-1.4143;.3248,-.2931,-1.9501;-2.6951,.0124,-2.2602;-1.1189,2.9471,.8831;-1.7261,1.7004,-.9813;1.9817,-.3452,.8011;2.7335,-1.0119,-.3345;2.1579,.3801,-.5464;.6195,-.8945,1.1815;2.7361,.243,1.9771;4.2031,-1.1996,-.326;.9684,.5722,-1.3894;4.873,-2.3086,-.678;-.7269,2.1933,-1.8945;6.3791,-2.3521,-.6208;4.2357,-3.5898,-1.1489;-3.1055,.1971,.1319;-2.6567,1.0644,1.0519;-4.0214,-.9445,.4085;-3.0061,1.0372,2.4993;-4.073,-1.2058,1.9258;-4.2075,.1005,2.7262;-2.5223,.5577,-1.1893;-1.7471,2.0329,.3848;2.1595,-1.7887,-.8264;2.8345,1.2256,-.5202;.7399,-1.6746,1.9397;.089,-1.3286,.3333;-.0066,-.1054,1.61;2.9509,-.5392,2.7127;2.1249,1.0063,2.4686;3.6804,.7039,1.6846;4.7849,-.3416,.0015;-.9056,1.7585,-2.8754;-.7503,3.2781,-1.94;6.8054,-1.4086,-.2722;6.7975,-2.5759,-1.6094;6.7177,-3.1524,.0481;3.1472,-3.5503,-1.1891;4.5201,-4.4164,-.4871;4.6054,-3.8515,-2.1474;-5.0197,-.7032,.0227;-3.6874,-1.8319,-.1373;-2.1306,.6894,3.062;-3.2169,2.0499,2.8555;-4.9053,-1.8758,2.1536;-3.1527,-1.718,2.2285;-4.3044,-.1182,3.7922;-5.1238,.6161,2.4175; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetramethrin_1R CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1305 A 1161 A 1161 1667 1305 89 89 2151.6341477156 49 49 49 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 -0.0548683068 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.260670 0.000000 3.884236 3.051093 0.000000 3.059661 4.539818 4.580110 0.000000 2.373984 3.019740 2.328956 2.323565 0.000000 3.434040 3.212040 5.601089 4.523237 4.594529 0.000000 3.756485 2.988053 5.850360 5.656564 5.259548 1.516317 0.000000 2.333421 2.404943 5.159787 4.401059 4.125194 1.540416 1.521212 0.000000 3.803724 3.202372 4.863553 4.227124 4.112556 1.517254 2.604014 2.641340 0.000000 4.331310 4.639479 6.892447 4.834168 5.548631 1.515962 2.630335 2.592532 2.531200 0.000000 4.866269 4.301202 7.265986 6.854148 6.632815 2.633351 1.481555 2.593639 3.899679 3.088286 0.000000 1.364248 1.215482 3.806926 3.893661 2.949482 2.582006 2.595723 1.470499 2.980296 3.816597 3.838387 0.000000 6.032159 5.134816 8.072541 8.121647 7.727347 3.794971 2.525237 3.823424 4.852772 4.257566 1.342626 4.904187 0.000000 1.444938 2.700290 2.960353 2.904611 1.440497 4.587741 4.968054 3.664291 4.561687 5.548470 6.186828 2.399420 7.287400 0.000000 7.209628 6.531535 9.519410 9.303885 9.069007 5.038467 3.894693 5.028881 6.208528 5.172585 2.479993 6.198244 1.507831 8.531056 0.000000 6.577645 5.177385 7.889658 8.690882 7.972312 4.405715 3.092811 4.521186 5.076663 5.168356 2.528161 5.296770 1.506455 7.656915 2.530798 0.000000 4.356414 4.042557 2.434163 3.474615 2.324224 5.159643 5.981063 5.310032 4.021050 6.126238 7.454918 4.364807 8.401849 3.707901 9.850030 8.359150 0.000000 4.167480 4.443469 3.475408 2.436796 2.324800 4.854424 5.940345 5.118881 3.819404 5.532914 7.353988 4.398123 8.430088 3.698606 9.803921 8.602988 1.341567 0.000000 5.718178 4.987718 3.130072 4.877961 3.767780 6.045761 6.795988 6.391409 4.705117 7.038080 8.261182 5.516447 9.063774 5.099365 10.545713 8.809314 1.489585 2.512374 0.000000 5.389403 5.715035 4.878509 3.133923 3.767367 5.447350 6.721028 6.031111 4.314297 5.820325 8.059631 5.579819 9.130696 5.082952 10.454885 9.336101 2.513901 1.489194 3.054338 0.000000 6.523612 5.932610 4.572241 5.201967 4.733449 6.218116 7.174554 6.888392 4.761322 6.961675 8.576913 6.290215 9.382212 6.111006 10.818731 9.174512 2.474309 2.814841 1.540423 2.549133 0.000000 6.591661 6.524134 5.211498 4.586904 4.739519 6.497013 7.666970 7.162784 5.164883 6.985307 9.041214 6.629480 9.992359 6.151813 11.370734 9.996138 2.820258 2.477349 2.549133 1.540180 1.537921 0.000000 3.401184 3.067421 1.214159 3.460299 1.408255 5.006359 5.551398 4.727490 4.195285 6.146227 7.004611 3.496499 7.947831 2.529059 9.382216 7.929372 1.488487 2.301649 2.656460 3.750886 3.900994 4.287125 0.000000 2.961587 3.892990 3.460868 1.215983 1.406194 4.442254 5.464859 4.341411 3.847816 5.083159 6.808777 3.557459 7.987783 2.502340 9.288477 8.352398 2.297661 1.486768 3.746775 2.654729 4.274789 3.907672 2.292405 0.000000 4.034462 2.620206 5.372765 6.008119 5.224525 2.182654 1.083857 2.186826 2.683810 3.510019 2.184870 2.703611 2.766819 5.032752 4.262005 2.767441 5.708101 5.904615 6.359394 6.762364 6.837998 7.531854 5.249471 5.597674 0.000000 2.495026 3.263436 5.922527 4.534519 4.608391 2.222785 2.247541 1.083271 3.506721 2.685489 2.791456 2.159858 4.083014 3.938176 5.037291 5.054427 6.063589 5.714156 7.250964 6.577694 7.720655 7.835510 5.439685 4.739466 3.104126 0.000000 4.893297 4.148597 5.681915 5.092232 5.099406 2.146032 3.095985 3.523151 1.094457 2.768234 4.165583 4.022753 4.933171 5.640280 6.230187 5.042627 4.643117 4.452801 5.054490 4.658290 4.835699 5.314741 5.041380 4.727450 3.111180 4.341588 0.000000 3.694302 2.518289 4.034341 4.476836 3.767975 2.183588 2.745799 2.823748 1.090466 3.489814 4.168549 2.711803 4.986946 4.246464 6.443851 4.950313 3.545886 3.712375 4.129038 4.457333 4.457925 5.121318 3.563064 3.830647 2.417380 3.845814 1.767389 0.000000 3.671553 3.580454 4.713860 3.329096 3.596190 2.160002 3.480149 3.093692 1.094740 2.789036 4.761013 3.225873 5.822382 4.252587 7.127575 6.144178 3.446609 2.950062 4.273887 3.330616 4.224402 4.351460 3.821576 3.017114 3.669079 3.792350 1.768715 1.770659 0.000000 5.332543 5.357095 7.543939 5.662526 6.366765 2.151994 3.091328 3.477886 2.811796 1.095040 3.352276 4.689618 4.280434 6.497629 5.113872 5.086186 6.624357 6.064245 7.354338 6.165736 7.099147 7.186893 6.810626 5.840067 3.835740 3.685091 2.602849 3.804548 3.186065 0.000000 4.263011 4.944999 6.825025 4.099032 5.216636 2.151147 3.507238 3.079433 2.745106 1.094348 4.122388 4.050850 5.333030 5.345840 6.238694 6.218184 5.785412 4.987378 6.769486 5.131170 6.603103 6.401986 5.931053 4.515355 4.320857 3.079674 3.063415 3.762324 2.552675 1.769286 0.000000 4.525960 5.046284 7.529023 5.357841 6.109811 2.183274 2.813845 2.720334 3.489557 1.090711 2.817640 4.101411 4.009947 5.869629 4.683760 5.174335 6.979641 6.378791 7.978922 6.744161 7.988701 7.979165 6.837703 5.737024 3.851167 2.418430 3.790556 4.342190 3.775525 1.770458 1.767910 0.000000 4.946944 4.868556 7.822383 6.815137 6.894033 2.914943 2.184126 2.778863 4.364438 2.905604 1.087121 4.163506 2.082935 6.356099 2.640285 3.489416 7.909793 7.645742 8.836279 8.296946 9.105544 9.406476 7.457993 6.960757 3.109971 2.555768 4.679189 4.809894 5.059826 3.279249 3.870242 2.268492 0.000000 2.102363 2.565016 2.574839 3.947754 2.065002 5.126331 5.232047 4.087665 5.081621 6.253454 6.430255 2.669722 7.400127 1.087751 8.662968 7.616977 4.040040 4.355727 5.272536 5.815512 6.470819 6.710448 2.626646 3.378282 5.116229 4.451912 6.138310 4.562397 4.939807 7.167916 6.189316 6.552631 6.713244 0.000000 2.010058 3.729557 3.814368 2.866248 2.088100 5.301556 5.754902 4.335659 5.388015 6.058935 6.869554 3.252538 8.026553 1.085999 9.179778 8.523774 4.396812 4.181664 5.834916 5.460545 6.788946 6.619867 3.332324 2.819358 5.948068 4.368040 6.465410 5.205172 4.960229 7.065305 5.732666 6.276568 6.892711 1.791150 0.000000 7.117285 6.786614 9.809741 9.115984 9.108001 5.054788 4.091712 4.987470 6.375213 4.934294 2.611296 6.264417 2.170009 8.505432 1.092430 3.482757 10.048308 9.869238 10.858171 10.484744 11.100092 11.513142 9.576794 9.242438 4.694270 4.771673 6.461686 6.744133 7.186509 4.952112 5.937283 4.249507 2.301366 8.733101 9.046354 0.000000 7.638397 6.871928 9.860643 9.969229 9.556862 5.829121 4.537412 5.603135 6.984590 6.107832 3.205135 6.628592 2.154751 8.913169 1.096641 2.793358 10.430364 10.474636 11.125817 11.227103 11.512725 12.127305 9.841562 9.911121 4.769075 5.598553 7.078353 7.094681 7.922480 6.134019 7.162133 5.596904 3.411501 8.929046 9.557677 1.775072 0.000000 8.058495 7.282692 10.195338 9.965585 9.793235 5.556696 4.538973 5.798681 6.600843 5.577084 3.205775 6.999570 2.154586 9.368740 1.096603 2.790065 10.378943 10.328107 10.969701 10.868044 11.124487 11.709574 10.033686 9.932540 4.837542 5.879574 6.441751 6.880961 7.545956 5.302678 6.651897 5.174492 3.411603 9.527784 10.053645 1.775119 1.756717 0.000000 6.007110 4.376509 6.926144 8.044144 7.166686 3.948582 2.710092 4.103649 4.365970 4.958137 2.717677 4.667124 2.186661 6.963828 3.493434 1.090027 7.408382 7.746126 7.793018 8.515373 8.205431 9.096611 7.001330 7.589714 2.051869 4.832653 4.370591 4.075053 5.445081 4.932451 5.931732 5.161477 3.794107 6.888513 7.898160 4.337085 3.801479 3.799716 0.000000 7.479165 6.061499 8.649619 9.375255 8.756361 4.967587 3.847798 5.346989 5.513821 5.564664 3.236439 6.189882 2.145666 8.555688 2.781254 1.096395 8.934044 9.160461 9.263534 9.762342 9.485242 10.339128 8.650425 9.035050 3.548543 5.888527 5.262718 5.462782 6.593482 5.266301 6.624067 5.624901 4.112565 8.559846 9.438914 3.783645 3.135904 2.591133 1.768546 0.000000 7.034975 5.569948 8.260674 9.389959 8.501229 5.279297 3.854054 5.143982 5.975970 6.105019 3.242265 5.776824 2.147419 8.064580 2.779384 1.096361 9.002470 9.334866 9.455417 10.169826 9.945028 10.818331 8.435838 9.021827 3.461559 5.617944 6.031952 5.737303 7.030106 6.109766 7.145477 6.024302 4.119420 7.897661 8.919532 3.784761 2.592715 3.125842 1.770702 1.755779 0.000000 6.352706 5.711730 3.335859 5.411214 4.199235 7.053639 7.767521 7.281109 5.760172 8.053991 9.242686 6.283127 10.046551 5.522069 11.535395 9.765645 2.118187 3.125245 1.097075 3.635451 2.184122 2.934997 3.048843 4.281045 7.310279 8.105807 6.147458 5.156195 5.292195 8.413821 7.742655 8.968417 9.811221 5.602289 6.158785 11.849810 12.075496 11.990245 8.733357 10.249588 10.356764 0.000000 5.817173 4.663877 2.982088 5.520600 4.127517 5.935468 6.476016 6.263169 4.600783 7.073693 7.918017 5.387353 8.590679 5.296609 10.091524 8.178602 2.127944 3.296207 1.094069 3.955652 2.190199 3.493456 2.859002 4.355946 5.887537 7.213233 4.892835 3.838775 4.425143 7.338946 6.973370 8.002097 8.603443 5.303483 6.163436 10.502231 10.613879 10.490223 7.125321 8.611861 8.768634 1.753423 0.000000 5.378556 5.667059 5.394758 3.296698 4.187417 4.805561 6.171717 5.613091 3.688934 5.006055 7.427115 5.425136 8.486798 5.366451 9.758524 8.750644 3.126992 2.111405 3.644980 1.097360 2.942083 2.184758 4.271316 3.019861 6.298088 6.145909 3.884324 4.055181 2.692772 5.239528 4.308288 5.971966 7.632376 6.156055 5.798847 9.765825 10.592279 10.106244 7.993838 9.104762 9.650431 4.418538 4.360775 0.000000 5.729991 6.413075 5.531253 3.016135 4.131114 6.081411 7.413405 6.576414 5.117650 6.282889 8.702733 6.141609 9.845259 5.364973 11.115147 10.167808 3.295898 2.130277 3.949875 1.094095 3.492452 2.190510 4.366842 2.874868 7.562919 6.978181 5.510670 5.357684 4.062322 6.690723 5.456525 7.124264 8.825718 6.186352 5.530765 11.054052 11.900585 11.560430 9.392694 10.622972 11.002011 4.342154 4.924111 1.753233 0.000000 7.562764 6.833685 5.285098 6.261861 5.720528 7.183534 8.080101 7.890957 5.694861 7.931656 9.464058 7.283230 10.189237 7.099506 11.630239 9.869318 3.409309 3.861908 2.166484 3.494488 1.092470 2.172618 4.772288 5.327353 7.668116 8.756320 5.652886 5.343799 5.237030 7.988644 7.604499 8.977101 10.044140 7.382222 7.783548 11.968480 12.312899 11.881009 8.878064 10.112657 10.623321 2.434840 2.594915 3.886435 4.330623 0.000000 6.351838 5.619997 4.832453 5.264013 4.901456 5.503164 6.458725 6.348588 4.000528 6.211845 7.803987 5.942876 8.556212 6.179161 9.968783 8.336669 2.840023 3.061428 2.159901 2.772348 1.095821 2.160363 4.154187 4.409627 6.128427 7.215816 3.903618 3.775226 3.589000 6.235221 5.944099 7.269992 8.358209 6.571636 6.936086 10.272027 10.699240 10.209696 7.397687 8.574816 9.159044 3.062788 2.428154 2.745053 3.820318 1.761254 0.000000 7.428575 7.377925 6.264082 5.292102 5.722032 6.965164 8.207310 7.799487 5.627003 7.279637 9.513445 7.424772 10.440523 7.104889 11.772927 10.459453 3.864466 3.409181 3.494526 2.166112 2.172530 1.092491 5.333586 4.772557 8.118133 8.447893 5.594580 5.721062 4.820006 7.347195 6.659708 8.299030 9.850575 7.715653 7.551443 11.900118 12.588515 12.029627 9.597795 10.707827 11.340170 3.881035 4.331078 2.431229 2.600171 2.476869 2.516100 0.000000 7.004620 7.042006 5.305158 4.881276 4.926688 7.350179 8.482956 7.865257 6.065882 7.880995 9.890072 7.183911 10.866063 6.357117 12.262049 10.863229 3.077801 2.855186 2.772512 2.160617 2.159998 1.095774 4.447434 4.188184 8.327819 8.505068 6.313368 5.941278 5.230427 8.162196 7.259279 8.834995 10.243783 6.863948 6.723169 12.395164 12.981646 12.650581 9.938556 11.259067 11.638479 2.736169 3.818812 3.062642 2.425601 2.515337 3.060888 1.760758 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1677,2.3331,.6783;.6286,1.3568,-1.3079;-2.2596,1.5934,-2.2626;-2.1286,1.1126,2.2904;-2.0415,1.7304,.0521;1.77,-.6974,.8818;2.8539,-.1901,-.0493;1.9382,.8137,.6347;.5852,-1.4262,.2759;2.1231,-1.1878,2.2721;4.2934,-.2196,.2999;.894,1.5099,-.1317;5.3049,-.6026,-.4956;-1.0981,2.8123,.1724;6.7291,-.5766,-.001;5.1527,-1.0869,-1.914;-3.0803,-.1678,-.7963;-3.0562,-.304,.5381;-3.6548,-1.1606,-1.7467;-3.6075,-1.4638,1.2922;-3.8679,-2.5026,-1.021;-4.5032,-2.3075,.3659;-2.4259,1.1195,-1.1571;-2.3752,.8814,1.1223;2.6174,-.3361,-1.097;2.3254,1.3701,1.4797;.8062,-2.4966,.2188;.3462,-1.0778,-.7295;-.3038,-1.3012,.9024;2.4373,-2.236,2.2304;1.2458,-1.1268,2.9234;2.9255,-.6098,2.7321;4.5396,.1054,1.3076;-.9839,3.2858,-.8002;-1.4296,3.5296,.9174;6.8004,-.2242,1.0306;7.346,.0745,-.632;7.1759,-1.5765,-.0563;4.1208,-1.1015,-2.265;5.5571,-2.1014,-2.0102;5.7361,-.4553,-2.5941;-4.6055,-.7748,-2.135;-2.994,-1.2758,-2.611;-2.7695,-2.0616,1.6725;-4.1586,-1.1149,2.1707;-4.4935,-3.155,-1.6346;-2.8984,-2.9999,-.904;-4.6999,-3.2765,.8307;-5.4689,-1.8032,.249; 0.4126306 0.1283076 0.1219145 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= 1161 RedAO= T EigKep= 1.24D-06 NBF= 1161 NBsUse= 1159 1.00D-06 EigRej= 9.05D-07 NBFU= 1159 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= 1285 1285 1285 1285 1285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11319370159 -1095.17866608459 -0.065472383005 -1095.17868445012 -0.000018365532 -1095.17892419857 -0.000239748449 -1095.17897325913 -0.000049060557 -1095.17897642170 -0.000003162568 -1095.17897660574 -0.000000184045 -1095.17897663412 -0.000000028376 -1095.17897663564 -0.000000001522 -1095.17897663585 -0.000000000214 -1095.17897663582 0.000000000038 -1095.17897664 11 1.090116701610e+03 -6.855633005006e+03 2.518743339960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 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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0.86463 0.86951 0.87449 0.87887 0.88379 0.88827 0.89136 0.89490 0.89661 0.91227 0.91567 0.91797 0.92353 0.92620 0.93192 0.93663 0.94695 0.95331 0.95515 0.95957 0.96243 0.96873 0.97327 0.98197 0.98461 0.99455 0.99529 0.99977 1.00270 1.00656 1.01086 1.01932 1.02371 1.02728 1.03255 1.04248 1.04730 1.05078 1.05259 1.06001 1.06493 1.06834 1.07163 1.07260 1.07863 1.08185 1.08413 1.09241 1.09902 1.10088 1.10381 1.10555 1.11581 1.12097 1.12402 1.12695 1.13133 1.13414 1.14132 1.14453 1.14987 1.15124 1.15503 1.16027 1.16608 1.17059 1.17218 1.17476 1.17744 1.17952 1.18491 1.18597 1.19221 1.19322 1.20115 1.20428 1.20834 1.20928 1.21556 1.21768 1.22059 1.22227 1.22390 1.23369 1.23819 1.24378 1.24944 1.25663 1.25934 1.26696 1.27089 1.27567 1.27828 1.28517 1.28901 1.29424 1.29672 1.29765 1.30238 1.31378 1.31842 1.32130 1.32299 1.32687 1.32952 1.33736 1.34027 1.34190 1.35013 1.35508 1.35705 1.36103 1.36407 1.36689 1.37467 1.38139 1.38354 1.38578 1.38959 1.39407 1.39713 1.39997 1.40539 1.40776 1.41196 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2.20802 2.21366 2.22715 2.23000 2.23652 2.25314 2.25895 2.26028 2.26889 2.27744 2.28131 2.28701 2.28867 2.30261 2.30711 2.31840 2.32663 2.33396 2.34369 2.34966 2.36655 2.37118 2.38310 2.39487 2.40563 2.41192 2.42625 2.44120 2.45085 2.45318 2.46387 2.48980 2.50218 2.50465 2.53105 2.54092 2.56041 2.57041 2.58789 2.59237 2.61293 2.62116 2.62374 2.64679 2.65564 2.68634 2.70820 2.72295 2.73588 2.75308 2.77213 2.78578 2.80235 2.80604 2.81179 2.81471 2.81922 2.82744 2.83202 2.83402 2.84318 2.85074 2.85542 2.85869 2.86940 2.87461 2.88837 2.89236 2.89590 2.90445 2.91984 2.92480 2.93156 2.94075 2.94588 2.95655 2.96357 2.96827 2.96886 2.98023 2.98657 2.98707 2.99411 3.00147 3.00417 3.01288 3.01442 3.02426 3.02777 3.03310 3.03940 3.04726 3.05186 3.05644 3.06531 3.06989 3.07374 3.08398 3.08448 3.09520 3.10012 3.11029 3.11620 3.12614 3.13333 3.14456 3.15169 3.15451 3.16077 3.16674 3.17175 3.18291 3.18901 3.19695 3.20316 3.20644 3.21068 3.21234 3.21852 3.22746 3.23276 3.23666 3.24325 3.24737 3.25698 3.26241 3.26444 3.26838 3.27274 3.27467 3.28418 3.28819 3.29130 3.29525 3.30999 3.31437 3.32576 3.32824 3.33444 3.33568 3.34760 3.35443 3.36296 3.36609 3.37309 3.37828 3.38115 3.38950 3.39471 3.39580 3.40833 3.41585 3.42998 3.44063 3.45120 3.45172 3.45765 3.46313 3.48037 3.48850 3.49159 3.49622 3.50847 3.51978 3.52679 3.53337 3.53539 3.54387 3.55280 3.55866 3.57236 3.58302 3.58921 3.59460 3.60671 3.61506 3.63101 3.64120 3.64248 3.64769 3.65875 3.67322 3.67708 3.68481 3.69379 3.70395 3.71117 3.72732 3.73492 3.74030 3.75135 3.75193 3.76144 3.76899 3.77314 3.77867 3.78118 3.79111 3.80981 3.81474 3.82353 3.82855 3.84729 3.85268 3.86602 3.87630 3.89596 3.90573 3.90623 3.91961 3.92099 3.92504 3.93533 3.93993 3.94549 3.94682 3.96424 3.97290 3.97566 3.99610 4.00786 4.02347 4.03170 4.04217 4.05827 4.06187 4.07091 4.07810 4.08091 4.08930 4.09858 4.10592 4.11191 4.12167 4.12689 4.14564 4.15682 4.16744 4.20091 4.21395 4.21965 4.22915 4.24219 4.24937 4.26008 4.26148 4.26569 4.27648 4.29159 4.30546 4.32167 4.33833 4.34032 4.34603 4.35432 4.36311 4.36599 4.37093 4.37698 4.38078 4.39153 4.39205 4.39905 4.40655 4.41109 4.41805 4.42460 4.42990 4.43530 4.44463 4.45005 4.45619 4.46616 4.47673 4.48046 4.48449 4.49993 4.50705 4.51180 4.51554 4.51806 4.52005 4.53803 4.54485 4.54991 4.55810 4.57802 4.58661 4.58769 4.59222 4.59563 4.61342 4.61901 4.63053 4.64012 4.64786 4.65328 4.67355 4.67877 4.68350 4.69255 4.69846 4.70808 4.71242 4.71508 4.72874 4.73500 4.74292 4.74979 4.75386 4.76937 4.77607 4.79296 4.79854 4.80458 4.81173 4.81502 4.82305 4.83294 4.85751 4.88000 4.89926 4.91869 4.92383 4.92831 4.95416 4.97939 5.00222 5.03141 5.07922 5.08342 5.09042 5.10759 5.11537 5.12090 5.13147 5.13300 5.16853 5.19220 5.22570 5.22881 5.25995 5.28880 5.29564 5.33692 5.35077 5.37098 5.39989 5.41987 5.43626 5.46825 5.48562 5.48827 5.50334 5.52141 5.53976 5.55773 5.56885 5.57157 5.57996 5.58527 5.59410 5.60694 5.63495 5.63741 5.65323 5.69059 5.69311 5.71094 5.72481 5.73594 5.75332 5.76482 5.77081 5.77857 5.78550 5.80612 5.81317 5.81758 5.81924 5.82601 5.82987 5.84212 5.85374 5.86654 5.87250 5.88657 5.89023 5.91578 5.92718 5.93595 5.99289 6.01128 6.04664 6.09597 6.12571 6.15784 6.21650 6.32672 6.33531 6.36263 6.44018 6.54470 6.72458 6.76850 6.85186 6.91989 6.96350 7.03156 7.14154 7.15150 7.18234 7.19512 7.20974 7.22407 7.23540 7.24543 7.26251 7.28520 7.29464 7.30874 7.31951 7.32638 7.33027 7.35775 7.36960 7.38445 7.39297 7.39616 7.40053 7.41223 7.41281 7.42912 7.44051 7.44857 7.46195 7.47263 7.50196 7.51302 7.52831 7.55608 7.56126 7.57483 7.59265 7.60174 7.61839 7.64437 7.66849 7.67249 7.68283 7.71039 7.71968 7.72223 7.73850 7.75482 7.76893 7.78766 7.80040 7.82071 7.83105 7.84606 7.86639 7.90199 7.92070 7.93802 7.96664 7.96947 8.00002 8.00837 8.03967 8.05270 8.05415 8.06268 8.08344 8.08574 8.10914 8.11050 8.11370 8.13664 8.14275 8.15397 8.16912 8.18213 8.22752 8.25416 8.28472 8.32880 8.34924 8.36465 8.43737 8.44305 8.45826 8.52262 8.53847 8.61050 8.61611 8.62791 8.66721 8.70222 8.75375 8.76125 8.83135 9.05241 9.11940 10.55817 10.63539 10.89651 11.33453 11.53147 14.39159 14.40962 14.43188 14.43966 14.45656 14.46871 14.47675 14.50731 14.58242 14.66930 14.67601 14.70776 14.80761 14.83164 14.83625 14.95444 15.06432 15.08318 15.10074 15.22492 24.23935 24.25709 24.34276 24.42026 24.45031 24.46653 24.47451 24.48383 24.53219 24.56128 24.59298 24.64099 24.67290 24.75791 25.12568 25.16012 25.19315 25.72750 25.74867 36.11541 50.25026 50.44418 50.45917 50.49946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.592597 -0.823000 -0.895776 -0.859624 -0.663219 0.439406 -0.055030 -0.294044 -0.793470 -0.494962 -0.319075 0.730185 0.373728 0.296132 -0.540972 -0.571217 -0.024763 0.089439 -0.032011 0.025652 -0.372244 -0.390117 0.773324 0.827922 0.155982 0.136962 0.151377 0.175671 0.237808 0.155738 0.156248 0.160820 0.152723 0.205308 0.194662 0.142758 0.166341 0.168836 0.163663 0.168423 0.163591 0.178333 0.156835 0.181723 0.157631 0.137379 0.177356 0.141072 0.179091 -0.00000 -1.2121 -4.8209 2.0196 5.3656 -118.2162 -136.3802 -162.0469 7.5739 1.8283 5.4391 20.6649 2.5009 -23.1658 7.5739 1.8283 5.4391 -34.6425 36.9568 3.2275 -27.9248 -39.6228 -9.5679 32.5790 -33.8075 8.1315 -0.4911 -8954.7728 -1891.7823 -1656.2974 66.3349 -47.4931 -25.8535 14.1270 14.5931 28.5282 -1894.9575 -1847.3572 -634.9958 56.7374 -24.8329 78.6159 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_1R CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1789766 RMSD=4.667e-09 Dipole=-0.3138111,-0.4842328,2.0305784 Quadrupole=13.541169,-5.8446581,-7.6965109,-3.1411802,-10.1459876,-8.1726892 PG=C01 [X(C19H25N1O4)] 0 0.6007272212 1.8857358404 -1.4143345726 0 0.3248213066 -0.2931322942 -1.9500937984 0 -2.6950545974 0.0123579763 -2.2602468727 0 -1.1188577683 2.9470567267 0.8830876718 0 -1.7260681353 1.7004105425 -0.9813484625 0 1.9817438787 -0.3452402188 0.8011050754 0 2.7334875037 -1.0119336691 -0.3345091672 0 2.1578594487 0.3801343953 -0.5463722737 0 0.6195081312 -0.8945090293 1.1814698681 0 2.7360786368 0.2430397308 1.9771350448 0 4.2030899719 -1.1995557884 -0.3259732459 0 0.968390334 0.5722015368 -1.3893676537 0 4.8730065054 -2.3085874788 -0.6779738535 0 -0.7269394891 2.1932855532 -1.8945004735 0 6.3791247713 -2.3520858899 -0.620781374 0 4.2357488935 -3.5898081199 -1.1489114466 0 -3.1054904231 0.1971456465 0.1319377421 0 -2.6567335049 1.0643929592 1.0518846454 0 -4.0214200114 -0.9445302837 0.408549238 0 -3.0061282071 1.037164392 2.4992551482 0 -4.072961757 -1.2058383494 1.9257720535 0 -4.207487944 0.1004718571 2.726183683 0 -2.5223476925 0.5576543355 -1.1892634245 0 -1.7471336626 2.0329491882 0.3847979903 0 2.1595298469 -1.7886853136 -0.8264195846 0 2.8345457472 1.2256434223 -0.5201927346 0 0.7399478355 -1.6745575343 1.9396611086 0 0.0890336338 -1.3285534985 0.3333439507 0 -0.0066499738 -0.1053880277 1.6100367369 0 2.9508689371 -0.5392000639 2.7127150229 0 2.1248572295 1.0062651598 2.4685540922 0 3.680354796 0.7039457657 1.6846298723 0 4.7848580208 -0.3415548869 0.0014611576 0 -0.9055551984 1.7585003469 -2.8754492342 0 -0.7503330626 3.278077203 -1.9400297123 0 6.8054488348 -1.4086101815 -0.2722056361 0 6.7975480731 -2.5759289709 -1.6094356342 0 6.7177491451 -3.1523899944 0.0480868991 0 3.1471800172 -3.5502742816 -1.1890745975 0 4.5200654971 -4.4164022478 -0.487105059 0 4.605373643 -3.8515427733 -2.1473505353 0 -5.0196709913 -0.7032446899 0.0227400177 0 -3.6873808334 -1.8319058379 -0.1373172974 0 -2.1305827952 0.6894157484 3.0620065576 0 -3.216931122 2.0499372353 2.8554809726 0 -4.9053042179 -1.8757552805 2.153605194 0 -3.1527264451 -1.7180335387 2.2285039054 0 -4.3043943266 -0.1182270441 3.7921656671 0 -5.1237512081 0.6161404543 2.4175284106