Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Tetramethrin_RR CONF207 octanol 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=n-Octanol) 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:-.6759,1.0414,1.1882;-1.5732,2.9616,.4603;2.2091,-.6429,2.2032;1.4772,2.4954,-.9964;1.6245,1.1395,.8612;-2.4641,-.0259,-1.1631;-2.8349,-.5531,.1945;-2.6973,.939,-.0127;-1.0633,-.2714,-1.6726;-3.4943,-.0079,-2.2655;-4.1708,-1.1078,.4946;-1.6091,1.7595,.5539;-4.4317,-2.2715,1.0996;.5319,1.6607,1.6121;-5.8451,-2.6974,1.3628;-3.3939,-3.2471,1.5661;3.2527,-.2744,.0509;3.0439,.6513,-.8867;4.2373,-1.3795,-.0439;3.7744,.7412,-2.1743;4.7253,-1.5068,-1.4885;5.0203,-.1447,-2.1156;2.3367,-.0097,1.1877;1.9737,1.5648,-.416;-2.0109,-1.0186,.7224;-3.6225,1.5009,-.0882;-.3429,-.4592,-.8783;-1.0577,-1.1498,-2.3213;-.7049,.5727,-2.2658;-3.2159,.7124,-3.0375;-3.5629,-.9894,-2.74;-4.4902,.2594,-1.914;-5.0179,-.4943,.2002;.6736,1.4152,2.662;.4912,2.7424,1.5042;-6.5705,-1.9602,1.0184;-6.0698,-3.6465,.8688;-6.013,-2.8601,2.4311;-2.372,-2.9505,1.3362;-3.4617,-3.3973,2.6472;-3.5608,-4.227,1.1101;5.074,-1.1756,.6321;3.7934,-2.3156,.3032;3.1118,.4282,-2.988;4.0422,1.7786,-2.3882;5.618,-2.1334,-1.5182;3.9632,-2.0205,-2.0815;5.4238,-.2747,-3.1208;5.794,.3626,-1.5319; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500971/Gau-889070.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500971/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tetramethrin_RR CONF207 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1.3374 1.4219 1.2063 1.2035 1.2039 1.4247 1.3908 1.3907 1.5028 1.5195 1.5107 1.5089 1.5127 1.4773 1.0837 1.476 1.0851 1.0886 1.092 1.0922 1.092 1.0923 1.0895 1.3373 1.0865 1.4995 1.4988 1.0875 1.0878 1.0901 1.0934 1.0936 1.0887 1.0936 1.0936 1.334 1.4831 1.4837 1.4831 1.4837 1.5301 1.0949 1.0926 1.53 1.095 1.0925 1.5282 1.091 1.0938 1.091 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 120.0117 124.8406 124.3852 109.8619 118.4534 119.7155 120.0596 116.1529 112.8667 122.5713 113.7784 118.7088 114.9158 115.3011 122.0367 114.0197 124.2465 116.2839 111.562 113.2985 109.6237 111.2121 106.9339 108.2125 107.3006 110.5066 110.4613 113.0351 107.557 107.4129 107.6519 126.5133 115.9778 117.5046 123.4424 113.4565 123.0991 120.6938 124.9051 114.4011 109.5703 107.4673 111.8214 109.0433 109.8884 108.9812 112.3183 111.162 111.0069 107.9114 107.8848 106.2952 114.0109 110.7445 110.3545 107.7162 107.4165 106.2407 125.1744 108.5477 126.2777 125.1127 108.4923 126.3941 109.5139 109.2124 110.3951 110.7732 110.9947 105.8915 109.4293 109.2566 110.3804 110.8388 110.9606 105.9208 112.0152 109.5354 109.1845 110.0477 109.3115 106.5934 112.0021 109.5552 109.1413 110.0788 109.3264 106.5834 125.3448 128.1782 106.477 125.1438 128.349 106.5066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -9.9045 170.6002 -112.6388 129.009 9.4517 -86.5644 30.8043 150.1965 81.3825 -161.2487 -41.8566 -7.2688 172.6757 -176.711 3.2335 6.7893 -172.9505 176.2899 -3.45 -142.7218 3.9614 2.1822 148.8655 6.0853 144.9794 -135.5766 3.3175 -22.7215 96.6339 -144.873 47.271 166.6264 -74.8805 -169.9064 -50.551 67.9421 158.9845 -82.1142 38.5724 90.0746 -151.0241 -30.3375 -54.2873 64.614 -174.6993 136.6402 -9.6728 -5.7036 -152.0166 130.7137 -50.0672 -157.7126 21.5064 -15.5085 163.7106 -67.2962 113.2065 5.2481 -174.2492 152.9225 -26.5748 178.8563 -1.1813 -0.3522 179.6102 -0.5369 120.4874 -121.4168 179.497 -59.4788 58.6171 -2.2903 119.3741 -123.2713 177.6742 -60.6614 56.6932 -0.8638 179.4662 179.2983 -0.3716 -13.7529 107.7119 -136.2529 166.0564 -72.4789 43.5563 178.2259 -1.7165 -1.6096 178.448 -14.275 107.2454 -136.6664 165.3362 -73.1434 42.9447 -177.397 2.3317 2.9384 -177.3328 43.3922 165.7912 -77.8308 -77.1271 45.2719 161.6499 165.5343 -72.0667 44.3112 43.9031 166.3468 -77.3006 -76.6579 45.7859 162.1384 165.9472 -71.609 44.7435 -61.3522 176.5026 59.7447 176.541 54.3957 -62.3621 59.7976 -62.3476 -179.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2126.3122571396 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= 1.21D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.77D-07 NBFU= 677 Berny optimization. local minimum Step number 21 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00204 0.00333 0.00631 0.00653 0.00657 0.00772 0.00855 0.01057 0.01216 0.01345 0.01390 0.01404 0.01426 0.01473 0.01631 0.01828 0.02074 0.02170 0.02442 0.02517 0.02988 0.03039 0.03174 0.03654 0.03762 0.04274 0.04460 0.04527 0.04617 0.04917 0.05006 0.05310 0.05547 0.05604 0.05838 0.05866 0.05917 0.05970 0.06866 0.07042 0.07162 0.07272 0.07338 0.07459 0.07534 0.07679 0.08204 0.08237 0.09142 0.09197 0.09222 0.09906 0.10469 0.11309 0.11334 0.12215 0.12447 0.14221 0.15292 0.15996 0.15999 0.16001 0.16003 0.16005 0.16012 0.16030 0.16034 0.16126 0.16185 0.16323 0.16407 0.17086 0.18455 0.18632 0.18882 0.19766 0.22649 0.23203 0.23801 0.24034 0.24391 0.24652 0.24860 0.24928 0.24986 0.25211 0.25633 0.27090 0.27995 0.28341 0.28677 0.28910 0.29085 0.31008 0.31537 0.31793 0.32493 0.32569 0.32742 0.33052 0.33745 0.33926 0.34241 0.34272 0.34372 0.34383 0.34392 0.34402 0.34421 0.34433 0.34500 0.34518 0.34561 0.34585 0.34605 0.34657 0.34684 0.34698 0.34797 0.34884 0.34941 0.34979 0.35029 0.35096 0.35222 0.35315 0.35415 0.35597 0.37347 0.38413 0.43176 0.45597 0.45993 0.53639 0.56034 0.60130 0.67221 1.02388 1.03049 1.07538 -2.30028129e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.56354 2.73092 2.29923 2.29300 2.29099 2.70836 2.65615 2.65855 2.85590 2.90874 2.86904 2.86706 2.89697 2.79807 2.04596 2.78493 2.04762 2.05723 2.06915 2.06926 2.06877 2.06998 2.06161 2.53736 2.05443 2.84961 2.84683 2.05397 2.05390 2.06511 2.07311 2.07318 2.06017 2.07255 2.07271 2.53631 2.81603 2.81556 2.81586 2.81509 2.91136 2.07406 2.06834 2.91100 2.07415 2.06835 2.90663 2.06535 2.07169 2.06538 2.07154 2.08096 2.16191 2.16853 1.90849 2.06226 2.09845 2.09610 2.01914 1.97017 2.15264 1.97643 2.07949 1.97517 2.02046 2.13621 1.99607 2.15646 2.03753 1.94649 1.96326 1.90790 1.93323 1.88302 1.89220 1.88183 1.92032 1.92072 1.97054 1.88268 1.88207 1.88492 2.21179 2.02012 2.05127 2.14705 1.97681 2.15932 2.10909 2.18120 1.99290 1.90147 1.86480 1.93046 1.90869 1.91632 1.94106 1.95905 1.93295 1.93241 1.88907 1.88880 1.85794 1.98628 1.92481 1.92272 1.88503 1.88260 1.85732 2.18203 1.89560 2.20538 2.18399 1.89670 2.20246 1.91319 1.90173 1.91988 1.93234 1.94359 1.85201 1.91553 1.89784 1.92101 1.93399 1.94334 1.85080 1.95249 1.91289 1.90061 1.92343 1.90398 1.86835 1.95285 1.91276 1.90146 1.92334 1.90354 1.86778 2.17780 2.24471 1.86061 2.17894 2.24481 1.85942 -0.25915 2.88476 -1.94411 2.27883 0.16378 -1.35396 0.67841 2.81267 1.43849 -2.81232 -0.67806 -0.21329 2.91800 -3.05050 0.08079 0.21673 -2.91912 3.05254 -0.08332 -2.48001 0.10434 0.05643 2.64078 0.08983 2.53077 -2.37171 0.06923 -0.45204 1.63930 -2.57275 0.77319 2.86453 -1.34751 -3.03090 -0.93956 1.13158 2.76412 -1.44682 0.66061 1.55675 -2.65420 -0.54676 -0.95314 1.11910 -3.05665 2.36183 -0.18316 -0.10361 -2.64859 2.41075 -0.73331 -2.60953 0.52959 -0.16092 2.97821 -1.03288 2.11105 0.22006 -2.91919 2.79197 -0.34728 3.13864 -0.00489 -0.00045 3.13921 0.00282 2.11637 -2.11000 -3.13703 -1.02348 1.03333 0.00326 2.12468 -2.11345 -3.14015 -1.01874 1.02632 -0.01493 3.11827 -3.13765 -0.00444 -0.25192 1.86516 -2.39460 2.86746 -1.29865 0.72478 3.08436 -0.04640 -0.03804 3.11438 -0.23823 1.87989 -2.38291 2.91321 -1.25186 0.76853 -3.08189 0.05368 0.05121 -3.09641 0.76856 2.90738 -1.33730 -1.32997 0.80885 2.84736 2.89711 -1.24725 0.79126 0.75520 2.89406 -1.35089 -1.34106 0.79780 2.83604 2.88663 -1.25769 0.78054 -1.06757 3.08280 1.03731 3.08280 0.94999 -1.09550 1.03632 -1.09650 3.14120 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00006 -0.00006 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 2.56359 2.73089 2.29922 2.29300 2.29099 2.70839 2.65614 2.65852 2.85589 2.90877 2.86905 2.86706 2.89699 2.79807 2.04596 2.78492 2.04762 2.05723 2.06915 2.06926 2.06877 2.06998 2.06161 2.53736 2.05443 2.84962 2.84683 2.05397 2.05390 2.06511 2.07311 2.07318 2.06017 2.07255 2.07271 2.53631 2.81603 2.81556 2.81585 2.81510 2.91136 2.07406 2.06833 2.91101 2.07415 2.06835 2.90663 2.06535 2.07169 2.06538 2.07154 2.08095 2.16191 2.16854 1.90850 2.06226 2.09848 2.09610 2.01911 1.97017 2.15263 1.97643 2.07948 1.97515 2.02048 2.13620 1.99607 2.15648 2.03753 1.94649 1.96326 1.90789 1.93323 1.88302 1.89221 1.88183 1.92031 1.92073 1.97054 1.88268 1.88207 1.88492 2.21181 2.02011 2.05126 2.14703 1.97681 2.15934 2.10909 2.18120 1.99289 1.90148 1.86481 1.93047 1.90866 1.91631 1.94106 1.95905 1.93294 1.93241 1.88907 1.88880 1.85794 1.98628 1.92480 1.92272 1.88503 1.88261 1.85732 2.18202 1.89560 2.20539 2.18399 1.89670 2.20246 1.91318 1.90174 1.91988 1.93233 1.94360 1.85202 1.91554 1.89784 1.92101 1.93399 1.94334 1.85080 1.95249 1.91289 1.90061 1.92342 1.90399 1.86835 1.95285 1.91276 1.90146 1.92334 1.90353 1.86778 2.17780 2.24471 1.86062 2.17895 2.24480 1.85942 -0.25912 2.88479 -1.94401 2.27895 0.16389 -1.35410 0.67828 2.81253 1.43842 -2.81240 -0.67815 -0.21322 2.91803 -3.05048 0.08077 0.21674 -2.91916 3.05259 -0.08331 -2.48002 0.10435 0.05646 2.64083 0.08985 2.53078 -2.37165 0.06927 -0.45196 1.63938 -2.57268 0.77327 2.86461 -1.34745 -3.03086 -0.93953 1.13160 2.76395 -1.44701 0.66044 1.55657 -2.65438 -0.54694 -0.95329 1.11895 -3.05679 2.36186 -0.18316 -0.10358 -2.64859 2.41088 -0.73319 -2.60940 0.52972 -0.16081 2.97832 -1.03281 2.11112 0.22013 -2.91913 2.79206 -0.34720 3.13863 -0.00489 -0.00045 3.13922 0.00277 2.11633 -2.11005 -3.13709 -1.02353 1.03327 0.00314 2.12455 -2.11358 -3.14026 -1.01886 1.02620 -0.01494 3.11823 -3.13763 -0.00446 -0.25198 1.86509 -2.39466 2.86737 -1.29875 0.72469 3.08435 -0.04638 -0.03802 3.11444 -0.23817 1.87996 -2.38284 2.91332 -1.25174 0.76865 -3.08193 0.05368 0.05112 -3.09645 0.76861 2.90743 -1.33725 -1.32992 0.80890 2.84741 2.89716 -1.24721 0.79130 0.75515 2.89401 -1.35094 -1.34111 0.79774 2.83598 2.88658 -1.25775 0.78049 -1.06757 3.08280 1.03732 3.08281 0.94999 -1.09549 1.03632 -1.09650 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001022 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.956901e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 1.3566 1.4451 1.2167 1.2134 1.2123 1.4332 1.4056 1.4068 1.5113 1.5392 1.5182 1.5172 1.533 1.4807 1.0827 1.4737 1.0836 1.0886 1.0949 1.095 1.0947 1.0954 1.091 1.3427 1.0872 1.5079 1.5065 1.0869 1.0869 1.0928 1.097 1.0971 1.0902 1.0967 1.0968 1.3422 1.4902 1.4899 1.4901 1.4897 1.5406 1.0975 1.0945 1.5404 1.0976 1.0945 1.5381 1.0929 1.0963 1.093 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 119.2303 123.8685 124.2478 109.3486 118.1588 120.2325 120.0979 115.688 112.8826 123.3371 113.2412 119.1461 113.1687 115.7638 122.3956 114.3662 123.5563 116.7418 111.5259 112.4864 109.3144 110.7661 107.889 108.4154 107.8211 110.0263 110.0493 112.9036 107.8697 107.8346 107.9979 126.7265 115.7444 117.5289 123.0171 113.2629 123.7199 120.842 124.9733 114.1846 108.9464 106.8452 110.607 109.3597 109.7972 111.2143 112.2451 110.7497 110.7188 108.2358 108.22 106.4522 113.8055 110.2834 110.1639 108.0043 107.8652 106.4163 125.021 108.6101 126.3591 125.1332 108.673 126.1919 109.6175 108.9612 110.0008 110.7146 111.3596 106.1124 109.7519 108.7383 110.0659 110.8093 111.3454 106.0431 111.8696 109.6007 108.8967 110.2042 109.0901 107.0486 111.8898 109.5928 108.9457 110.1992 109.0645 107.0161 124.7789 128.6126 106.6054 124.8442 128.6181 106.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -14.8482 165.2848 -111.3896 130.5673 9.3842 -77.5764 38.8703 161.1543 82.4193 -161.134 -38.85 -12.2207 167.1893 -174.7809 4.6291 12.4179 -167.2534 174.8974 -4.774 -142.0942 5.9781 3.2331 151.3054 5.1471 145.0024 -135.8889 3.9664 -25.8998 93.9251 -147.4074 44.3007 164.1256 -77.2069 -173.6577 -53.8328 64.8347 158.3727 -82.8969 37.8503 89.1952 -152.0743 -31.3271 -54.6109 64.1196 -175.1333 135.3229 -10.4941 -5.9362 -151.7532 138.1257 -42.0158 -149.515 30.3435 -9.2199 170.6386 -59.1799 120.9542 12.6088 -167.2571 159.9683 -19.8976 179.8306 -0.2805 -0.0257 179.8632 0.1615 121.2593 -120.8943 -179.7388 -58.6409 59.2055 0.187 121.7349 -121.0917 -179.9175 -58.3696 58.8039 -0.8557 178.664 -179.7743 -0.2547 -14.434 106.8656 -137.2005 164.2934 -74.407 41.5269 176.7211 -2.6587 -2.1793 178.4409 -13.6494 107.7098 -136.5304 166.9145 -71.7263 44.0335 -176.5793 3.0755 2.9339 -177.4113 44.0352 166.5808 -76.6214 -76.2019 46.3438 163.1416 165.9922 -71.4621 45.3356 43.27 165.8175 -77.4002 -76.8368 45.7107 162.493 165.392 -72.0605 44.7217 -61.1674 176.6312 59.4337 176.6316 54.4302 -62.7673 59.3766 -62.8247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520970098 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.6759,1.0415,1.1882;-1.5732,2.9616,.4603;2.2091,-.6429,2.2032;1.4772,2.4954,-.9964;1.6245,1.1395,.8612;-2.4641,-.0259,-1.1631;-2.8349,-.5531,.1945;-2.6973,.939,-.0127;-1.0633,-.2714,-1.6726;-3.4943,-.0079,-2.2655;-4.1708,-1.1077,.4946;-1.6091,1.7595,.5539;-4.4317,-2.2715,1.0996;.5319,1.6608,1.6121;-5.8451,-2.6974,1.3628;-3.3939,-3.2471,1.5661;3.2527,-.2744,.0509;3.0439,.6513,-.8867;4.2373,-1.3795,-.0439;3.7744,.7412,-2.1743;4.7253,-1.5068,-1.4885;5.0204,-.1447,-2.1156;2.3367,-.0097,1.1877;1.9737,1.5648,-.416;-2.0109,-1.0186,.7224;-3.6225,1.5009,-.0882;-.3429,-.4592,-.8783;-1.0577,-1.1498,-2.3213;-.7049,.5728,-2.2658;-3.2159,.7124,-3.0375;-3.5629,-.9894,-2.74;-4.4902,.2594,-1.914;-5.0179,-.4943,.2002;.6736,1.4152,2.662;.4912,2.7424,1.5041;-6.5705,-1.9602,1.0184;-6.0698,-3.6465,.8688;-6.013,-2.8601,2.4311;-2.372,-2.9505,1.3362;-3.4617,-3.3973,2.6472;-3.5608,-4.227,1.1101;5.074,-1.1756,.6321;3.7934,-2.3156,.3032;3.1118,.4282,-2.988;4.0422,1.7786,-2.3882;5.6179,-2.1334,-1.5182;3.9632,-2.0205,-2.0815;5.4238,-.2747,-3.1209;5.794,.3626,-1.5319; 0.000000 2.241002 0.000000 3.491510 5.507832 0.000000 3.394494 3.412421 4.541138 0.000000 2.325659 3.702232 2.306435 2.304500 0.000000 3.140926 3.514874 5.792384 4.681718 4.708765 0.000000 2.862022 3.743776 5.430004 5.413474 4.816178 1.502828 0.000000 2.353496 2.361865 5.611267 4.562561 4.413903 1.519469 1.512717 0.000000 3.171428 3.906638 5.086136 3.816600 3.954095 1.510675 2.589200 2.624972 0.000000 4.579582 4.465320 7.273332 5.709042 6.106946 1.508939 2.604522 2.570380 2.516073 0.000000 4.161085 4.827914 6.621140 6.863416 6.226623 2.613718 1.477345 2.572524 3.879871 3.047221 0.000000 1.337435 1.206291 4.803156 3.531336 3.306827 2.620464 2.641966 1.476021 3.062668 3.824542 3.845434 0.000000 5.008886 5.997064 6.926085 7.876003 6.954796 3.746203 2.514325 3.814765 4.799149 4.162481 1.337265 4.951121 0.000000 1.421947 2.729512 2.910205 2.897371 1.424653 4.418388 4.271490 3.686291 4.131227 5.833540 5.570344 2.390209 6.353075 0.000000 6.381976 7.147570 8.354511 9.281553 8.412405 4.994852 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12.853532 9.314645 11.013732 10.643149 2.746840 3.823748 3.063287 2.424472 2.514431 3.062244 1.759960 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:-.633,-1.112,-1.2575;-1.0886,-3.2157,-.5601;1.5459,1.1795,-2.4711;2.1874,-2.3692,.3382;1.6928,-.8466,-1.3455;-1.9054,-.3658,1.47;-2.753,.05,.29;-2.2899,-1.4069,.4035;-.4811,.1542,1.5477;-2.5384,-.5582,2.8353;-4.1977,.3577,.394;-1.2966,-2.0185,-.4972;-4.8486,1.3678,-.205;.5741,-1.5143,-1.9428;-6.3318,1.5562,-.0085;-4.21,2.3938,-1.1045;3.0299,.8812,-.5586;3.22,-.1621,.264;3.7035,2.2044,-.4314;4.1485,-.1772,1.4293;4.3558,2.3211,.9594;5.0984,1.0331,1.3539;2.0234,.4978,-1.5881;2.3442,-1.2834,-.1776;-2.2038,.6149,-.4526;-3.0286,-2.1293,.7299;-.0715,.3943,.568;-.461,1.0661,2.1534;.1749,-.5805,2.0263;-1.9068,-1.204,3.4537;-2.6331,.4069,3.3447;-3.5297,-1.0108,2.7837;-4.7793,-.3129,1.0216;.472,-1.1925,-2.9759;.7102,-2.5907,-1.8777;-6.7611,.7986,.6519;-6.545,2.5441,.4181;-6.8593,1.5122,-.9695;-3.1382,2.2511,-1.2434;-4.6847,2.3808,-2.0931;-4.3656,3.4011,-.6992;4.4578,2.2981,-1.2231;2.9822,3.0096,-.6023;3.5558,-.1508,2.3528;4.7049,-1.1194,1.4539;5.0422,3.1715,.9722;3.5755,2.5267,1.7014;5.5997,1.1662,2.3159;5.8783,.8278,.6114; 0.3780311 0.1296518 0.1222572 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= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.22D-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= 700 700 700 700 700 MxSgAt= 49 MxSgA2= 49. 1 1.07600873e+00 1.98771496e+00 1.21772981e+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 0.000370534 -0.012959755 0.002921307 0.000502238 0.017325630 -0.000988132 -0.002722309 -0.008779020 0.015338965 -0.006629913 0.012633588 -0.007096733 -0.003777517 0.003992146 0.004597967 0.001834394 -0.001870558 -0.006709318 -0.000509164 -0.007557578 0.004927819 -0.001972118 0.007952508 0.003633332 0.004265517 -0.001487936 -0.000902134 -0.003365304 0.000919664 -0.003135741 -0.000715538 0.002402044 -0.000343482 -0.009643660 -0.006794347 -0.004181393 -0.000582219 -0.001084787 0.000484168 0.006213119 0.008324901 0.009019963 -0.003547634 -0.000496129 0.000377499 0.003336982 -0.001738597 0.000493827 0.002010546 -0.004045031 0.003063222 -0.000244370 0.002839754 -0.004504132 0.000166626 -0.002564231 0.002022618 -0.000209255 0.002583209 -0.002214708 0.002589214 -0.003885763 -0.001849346 0.003726345 0.000116859 -0.003357250 0.004957625 0.000182712 -0.008263382 0.006032592 -0.005694906 -0.002334467 0.000234570 0.001748419 -0.000066086 0.001251462 0.000782048 0.000383619 0.000478312 0.001296390 0.002637933 -0.000660071 -0.001830353 -0.001223863 0.000258117 0.001974222 -0.000753902 0.001124959 0.001494892 -0.001219878 0.000310214 -0.002142673 -0.000608191 -0.000989410 0.000210416 0.000937699 -0.000170716 0.000468523 -0.000494949 -0.000255603 -0.001856208 0.000041532 -0.001843724 -0.000214224 -0.002518230 -0.001116479 0.001511621 -0.000700428 -0.000016126 -0.002314029 -0.001118323 0.000015030 -0.000432090 0.002469356 0.001088398 0.000769519 -0.000365010 -0.000667480 -0.000118278 0.002225721 -0.000761491 -0.001829828 -0.000966845 0.001225107 0.000726702 0.001224373 -0.001036561 -0.000864559 0.001025507 -0.001326519 -0.000571538 -0.000951281 -0.000400775 0.001657125 0.000033451 0.001297938 -0.000993766 -0.000055597 -0.001642451 -0.000290368 -0.000899620 0.000631044 -0.000214330 -0.001525195 0.000885527 0.000717988 0.001487743 0.017325630 0.003818595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.11424527413 -1095.11424567928 -0.000000405154 -1095.11424568082 -0.000000001541 -1095.11424568372 -0.000000002899 -1095.11424568387 -0.000000000148 -1095.11424568393 -0.000000000064 -1095.11424568380 0.000000000136 -1095.11424568 7 1.090400363381e+03 -6.817103950155e+03 2.498918770226e+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) PT197846.200S 2024-10-10T04:19:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.016934 -0.344499 -0.377693 -0.340479 0.143496 0.585126 0.393949 -0.402095 -0.808733 -0.521621 -0.251699 0.051126 0.030845 -0.097705 -0.607889 -0.774268 0.627061 0.560991 -0.648445 -0.659108 -0.324215 -0.327056 -0.078522 -0.104453 0.183477 0.188756 0.156293 0.158025 0.171187 0.161556 0.157642 0.145833 0.130791 0.219348 0.216153 0.146785 0.156009 0.154955 0.147000 0.160293 0.158521 0.199145 0.192777 0.196864 0.193687 0.164811 0.166323 0.163521 0.169204 -0.00000 -19.17473 -19.13943 -19.13871 -19.11909 -14.37093 -10.31296 -10.30950 -10.30898 -10.27254 -10.20617 -10.20536 -10.19901 -10.18731 -10.18366 -10.17992 -10.17985 -10.17556 -10.16856 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4.30675 4.31221 4.40503 4.48570 4.56340 4.59756 4.94071 5.03015 5.07629 5.08581 5.11336 5.12759 5.22981 5.24935 5.28759 5.40756 5.65871 5.76725 5.82021 5.89642 23.66630 23.70147 23.80309 23.82585 23.84252 23.87352 23.87902 23.88814 23.89777 23.93492 23.94175 23.95713 23.95909 23.97815 23.99658 24.01069 24.02261 24.20014 24.25005 35.55157 49.91844 50.00912 50.03046 50.06907 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 -0.007805 -0.349737 -0.366772 -0.343645 0.138967 0.617684 0.407286 -0.410475 -0.902080 -0.467324 -0.287032 -0.010981 0.110900 -0.135377 -0.600124 -0.760074 0.516131 0.597073 -0.655540 -0.542093 -0.271255 -0.445034 -0.041393 -0.084360 0.180215 0.190157 0.162836 0.159739 0.174329 0.164441 0.160332 0.148424 0.129844 0.221158 0.217639 0.148456 0.157020 0.156973 0.150600 0.159849 0.161596 0.200992 0.190584 0.195827 0.195121 0.165972 0.163029 0.166853 0.171070 -0.00000 1.08163365e+00 2.31167932e+00 1.05603715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7492 5.8757 2.6842 7.0205 -115.6006 -164.9820 -143.8942 3.2936 1.2899 6.4080 25.8917 -23.4898 -2.4019 3.2936 1.2899 6.4080 65.7792 84.7254 4.5718 6.9189 42.9099 14.4475 2.0428 -29.3816 -1.5444 27.3121 -8749.2632 -2487.3462 -1666.8145 81.6302 49.7990 -4.0962 9.8038 49.9884 72.0697 -1879.6896 -1806.8572 -650.2791 -32.1620 -18.4693 -15.8728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.1142457 5.486E-9 4.493E-6 17.4569465,-16.4673365,-0.98961,5.3387982,-5.6396424,4.49725 C01 [X(C19H25N1O4)] 1.3153054 -2.1223611 -1.1809159 0.000009939 -0.000008864 0.000004199 0.000004411 -0.000013381 0.000002748 -0.000001562 -0.000005123 -0.000003146 0.000005066 -0.000001385 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0.000005534 -0.000004229 0.000000623 0.000005317 -0.000002597 0.000001463 0.000004160 -0.000003056 -0.000000189 -0.000005114 0.000002443 0.000001692 -0.000002708 0.000004269 -0.000002536 0.000005045 -0.000004997 -0.000003947 0.000004715 -0.000006508 -0.000003682 0.000003082 -0.000006147 -0.000003100 -0.000000488 -0.000003239 -0.000003955 0.000000700 -0.000004282 -0.000004645 0.000001998 -0.000004674 -0.000001019 -0.000005109 0.000000818 -0.000001346 -0.000003872 0.000000689 0.000002601 0.000000121 0.000003018 0.000003671 -0.000002060 0.000004126 -0.000001034 -0.000004351 0.000000454 -0.000000323 -0.000001777 0.000000330 0.000002540 -0.000002287 0.000003064 0.000001619 -0.000004391 0.000003640 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:-.6739,1.0312,1.301;-1.6506,2.9652,.6489;2.0924,-.7291,2.1496;1.5196,2.7049,-.813;1.6374,1.2181,.9684;-2.2304,-.1026,-1.1294;-2.7598,-.6015,.1953;-2.6206,.9076,-.0356;-.7675,-.3463,-1.4539;-3.1177,-.1148,-2.3601;-4.1107,-1.1836,.3646;-1.6259,1.7487,.6535;-4.4346,-2.2618,1.0963;.5308,1.6952,1.7441;-5.8624,-2.7397,1.1789;-3.4588,-3.093,1.8878;3.1309,-.2677,-.0085;2.9645,.7424,-.8766;4.0197,-1.444,-.2254;3.6535,.8648,-2.1921;4.429,-1.5165,-1.7089;4.822,-.1365,-2.263;2.2641,-.0224,1.1782;1.9755,1.7009,-.309;-1.9888,-1.007,.8381;-3.5329,1.456,-.2384;-.1538,-.446,-.5603;-.6738,-1.2719,-2.0312;-.3634,.4701,-2.0617;-2.744,.6016,-3.0987;-3.1074,-1.1086,-2.8206;-4.1542,.1435,-2.1387;-4.9139,-.6738,-.1618;.6763,1.4214,2.7859;.4382,2.7721,1.6298;-6.5415,-2.1178,.5904;-5.9475,-3.7736,.822;-6.212,-2.7401,2.2188;-2.4288,-2.7413,1.825;-3.7465,-3.112,2.946;-3.4808,-4.1336,1.5419;4.9042,-1.3459,.417;3.5127,-2.3601,.0935;2.9257,.6718,-2.9907;3.9999,1.8924,-2.3404;5.2567,-2.2204,-1.8269;3.5871,-1.91,-2.2906;5.1637,-.2284,-3.297;5.6635,.2566,-1.6807; Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Tetramethrin_RR CONF207 octanol 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:-.6739,1.0312,1.301;-1.6506,2.9652,.6489;2.0924,-.7291,2.1496;1.5196,2.7049,-.813;1.6374,1.2181,.9684;-2.2304,-.1026,-1.1294;-2.7598,-.6015,.1953;-2.6206,.9076,-.0355;-.7675,-.3463,-1.4539;-3.1177,-.1148,-2.3601;-4.1107,-1.1836,.3646;-1.6259,1.7487,.6535;-4.4346,-2.2618,1.0963;.5308,1.6952,1.7441;-5.8624,-2.7397,1.1789;-3.4588,-3.093,1.8878;3.1309,-.2677,-.0085;2.9645,.7424,-.8766;4.0197,-1.444,-.2254;3.6535,.8648,-2.1921;4.429,-1.5165,-1.7089;4.822,-.1365,-2.263;2.2641,-.0224,1.1782;1.9755,1.7009,-.309;-1.9888,-1.007,.8381;-3.5329,1.456,-.2384;-.1538,-.446,-.5603;-.6738,-1.2719,-2.0312;-.3634,.4701,-2.0617;-2.744,.6016,-3.0987;-3.1074,-1.1086,-2.8206;-4.1542,.1435,-2.1387;-4.9139,-.6738,-.1618;.6763,1.4214,2.7859;.4382,2.7721,1.6298;-6.5415,-2.1178,.5904;-5.9475,-3.7736,.822;-6.212,-2.7401,2.2188;-2.4288,-2.7413,1.825;-3.7465,-3.112,2.946;-3.4808,-4.1336,1.5419;4.9042,-1.3459,.417;3.5127,-2.3601,.0935;2.9257,.6718,-2.9907;3.9999,1.8924,-2.3404;5.2567,-2.2204,-1.8269;3.5871,-1.91,-2.2906;5.1637,-.2284,-3.297;5.6635,.2566,-1.6807; Optimization Tetramethrin_RR CONF207 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1.3566 1.4451 1.2167 1.2134 1.2123 1.4332 1.4056 1.4068 1.5113 1.5392 1.5182 1.5172 1.533 1.4807 1.0827 1.4737 1.0836 1.0886 1.0949 1.095 1.0947 1.0954 1.091 1.3427 1.0872 1.5079 1.5065 1.0869 1.0869 1.0928 1.097 1.0971 1.0902 1.0967 1.0968 1.3422 1.4902 1.4899 1.4901 1.4897 1.5406 1.0975 1.0945 1.5404 1.0976 1.0945 1.5381 1.0929 1.0963 1.093 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 119.2303 123.8685 124.2478 109.3486 118.1588 120.2325 120.0979 115.688 112.8826 123.3371 113.2412 119.1461 113.1687 115.7638 122.3956 114.3662 123.5563 116.7418 111.5259 112.4864 109.3144 110.7661 107.889 108.4154 107.8211 110.0263 110.0493 112.9036 107.8697 107.8346 107.9979 126.7265 115.7444 117.5289 123.0171 113.2629 123.7199 120.842 124.9733 114.1846 108.9464 106.8452 110.607 109.3597 109.7972 111.2143 112.2451 110.7497 110.7188 108.2358 108.22 106.4522 113.8055 110.2834 110.1639 108.0043 107.8652 106.4163 125.021 108.6101 126.3591 125.1332 108.673 126.1919 109.6175 108.9612 110.0008 110.7146 111.3596 106.1124 109.7519 108.7383 110.0659 110.8093 111.3454 106.0431 111.8696 109.6007 108.8967 110.2042 109.0901 107.0486 111.8898 109.5928 108.9457 110.1992 109.0645 107.0161 124.7789 128.6126 106.6054 124.8442 128.6181 106.5368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -14.8482 165.2848 -111.3896 130.5673 9.3842 -77.5764 38.8703 161.1543 82.4193 -161.134 -38.85 -12.2207 167.1893 -174.7809 4.6291 12.4179 -167.2534 174.8974 -4.774 -142.0942 5.9781 3.2331 151.3054 5.1471 145.0024 -135.8889 3.9664 -25.8998 93.9251 -147.4074 44.3007 164.1256 -77.2069 -173.6577 -53.8328 64.8347 158.3727 -82.8969 37.8503 89.1952 -152.0743 -31.3271 -54.6109 64.1196 -175.1333 135.3229 -10.4941 -5.9362 -151.7532 138.1257 -42.0158 -149.515 30.3435 -9.2199 170.6386 -59.1799 120.9542 12.6088 -167.2571 159.9683 -19.8976 179.8306 -0.2805 -0.0257 179.8632 0.1615 121.2593 -120.8943 -179.7388 -58.6409 59.2055 0.187 121.7349 -121.0917 -179.9175 -58.3696 58.8039 -0.8557 178.664 -179.7743 -0.2547 -14.434 106.8656 -137.2005 164.2934 -74.407 41.5269 176.7211 -2.6587 -2.1793 178.4409 -13.6494 107.7098 -136.5304 166.9145 -71.7263 44.0335 -176.5793 3.0755 2.9339 -177.4113 44.0352 166.5808 -76.6214 -76.2019 46.3438 163.1416 165.9922 -71.4621 45.3356 43.27 165.8175 -77.4002 -76.8368 45.7107 162.493 165.392 -72.0605 44.7217 -61.1674 176.6312 59.4337 176.6316 54.4302 -62.7673 59.3766 -62.8247 179.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00132 0.00177 0.00228 0.00236 0.00249 0.00257 0.00349 0.00429 0.00559 0.00740 0.00819 0.01076 0.01218 0.01263 0.01479 0.01842 0.01886 0.01979 0.02170 0.02329 0.02538 0.02550 0.02922 0.02998 0.03165 0.03801 0.03829 0.03881 0.03997 0.04038 0.04290 0.04392 0.04471 0.04506 0.04555 0.04605 0.04705 0.05465 0.05489 0.05573 0.05613 0.05773 0.05915 0.06047 0.06119 0.06271 0.06691 0.06985 0.07186 0.07604 0.07960 0.08474 0.08677 0.09717 0.09860 0.09931 0.10312 0.11894 0.12062 0.12070 0.12353 0.12457 0.13133 0.13716 0.13850 0.14003 0.14096 0.14291 0.14435 0.14691 0.14757 0.14934 0.15619 0.15798 0.15935 0.17007 0.17547 0.18003 0.18925 0.19243 0.19441 0.20514 0.20976 0.21178 0.22107 0.22160 0.22723 0.24169 0.24301 0.24624 0.25170 0.25299 0.25442 0.25992 0.26615 0.29062 0.29592 0.29927 0.30155 0.31154 0.31432 0.31809 0.31947 0.32114 0.32232 0.32267 0.32316 0.32353 0.32462 0.32582 0.32610 0.32762 0.32857 0.33177 0.33311 0.33454 0.33482 0.33521 0.33659 0.33704 0.33977 0.34066 0.34104 0.34334 0.34671 0.34889 0.34968 0.35009 0.35245 0.35561 0.35670 0.36854 0.39831 0.46594 0.49859 0.60700 0.64741 0.80076 0.80312 0.83044 Angle between quadratic step and forces= 77.86 degrees. 1 2 0.00039161 0.00000006 0.00000004 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 2.56354 2.73092 2.29923 2.29300 2.29099 2.70836 2.65615 2.65855 2.85590 2.90874 2.86904 2.86706 2.89697 2.79807 2.04596 2.78493 2.04762 2.05723 2.06915 2.06926 2.06877 2.06998 2.06161 2.53736 2.05443 2.84961 2.84683 2.05397 2.05390 2.06511 2.07311 2.07318 2.06017 2.07255 2.07271 2.53631 2.81603 2.81556 2.81586 2.81509 2.91136 2.07406 2.06834 2.91100 2.07415 2.06835 2.90663 2.06535 2.07169 2.06538 2.07154 2.08096 2.16191 2.16853 1.90849 2.06226 2.09845 2.09610 2.01914 1.97017 2.15264 1.97643 2.07949 1.97517 2.02046 2.13621 1.99607 2.15646 2.03753 1.94649 1.96326 1.90790 1.93323 1.88302 1.89220 1.88183 1.92032 1.92072 1.97054 1.88268 1.88207 1.88492 2.21179 2.02012 2.05127 2.14705 1.97681 2.15932 2.10909 2.18120 1.99290 1.90147 1.86480 1.93046 1.90869 1.91632 1.94106 1.95905 1.93295 1.93241 1.88907 1.88880 1.85794 1.98628 1.92481 1.92272 1.88503 1.88260 1.85732 2.18203 1.89560 2.20538 2.18399 1.89670 2.20246 1.91319 1.90173 1.91988 1.93234 1.94359 1.85201 1.91553 1.89784 1.92101 1.93399 1.94334 1.85080 1.95249 1.91289 1.90061 1.92343 1.90398 1.86835 1.95285 1.91276 1.90146 1.92334 1.90354 1.86778 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0.00007 0.00016 0.00017 0.00016 0.00001 0.00002 -0.00007 -0.00006 0.00009 0.00009 0.00009 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 2.56360 2.73091 2.29921 2.29300 2.29099 2.70838 2.65614 2.65852 2.85587 2.90880 2.86903 2.86706 2.89699 2.79808 2.04596 2.78491 2.04762 2.05723 2.06915 2.06926 2.06877 2.06998 2.06161 2.53736 2.05443 2.84961 2.84683 2.05397 2.05390 2.06511 2.07311 2.07318 2.06017 2.07255 2.07271 2.53632 2.81603 2.81557 2.81585 2.81511 2.91136 2.07406 2.06833 2.91101 2.07415 2.06835 2.90663 2.06535 2.07169 2.06539 2.07154 2.08094 2.16190 2.16852 1.90850 2.06226 2.09849 2.09612 2.01909 1.97016 2.15263 1.97643 2.07946 1.97515 2.02049 2.13621 1.99604 2.15649 2.03752 1.94651 1.96327 1.90789 1.93325 1.88301 1.89222 1.88182 1.92031 1.92074 1.97056 1.88267 1.88206 1.88491 2.21181 2.02010 2.05127 2.14704 1.97680 2.15934 2.10909 2.18120 1.99289 1.90147 1.86480 1.93046 1.90866 1.91634 1.94106 1.95905 1.93295 1.93241 1.88907 1.88879 1.85794 1.98629 1.92480 1.92273 1.88502 1.88261 1.85732 2.18202 1.89560 2.20539 2.18399 1.89669 2.20247 1.91317 1.90174 1.91989 1.93232 1.94361 1.85202 1.91554 1.89783 1.92102 1.93399 1.94334 1.85079 1.95248 1.91290 1.90061 1.92343 1.90399 1.86835 1.95285 1.91276 1.90146 1.92334 1.90353 1.86778 2.17781 2.24470 1.86062 2.17895 2.24479 1.85942 -0.25910 2.88481 -1.94410 2.27886 0.16382 -1.35415 0.67822 2.81248 1.43821 -2.81261 -0.67835 -0.21331 2.91794 -3.05044 0.08081 0.21680 -2.91906 3.05252 -0.08335 -2.48001 0.10438 0.05648 2.64087 0.08985 2.53078 -2.37163 0.06930 -0.45199 1.63934 -2.57273 0.77325 2.86458 -1.34749 -3.03092 -0.93959 1.13153 2.76387 -1.44709 0.66037 1.55651 -2.65445 -0.54699 -0.95334 1.11889 -3.05684 2.36183 -0.18319 -0.10358 -2.64861 2.41097 -0.73310 -2.60930 0.52982 -0.16073 2.97839 -1.03267 2.11125 0.22025 -2.91900 2.79219 -0.34706 3.13862 -0.00487 -0.00045 3.13924 0.00272 2.11628 -2.11010 -3.13716 -1.02361 1.03320 0.00287 2.12427 -2.11385 -3.14051 -1.01911 1.02595 -0.01491 3.11822 -3.13759 -0.00445 -0.25202 1.86502 -2.39472 2.86730 -1.29884 0.72461 3.08431 -0.04641 -0.03804 3.11443 -0.23815 1.87997 -2.38283 2.91337 -1.25169 0.76869 -3.08188 0.05370 0.05114 -3.09647 0.76865 2.90747 -1.33721 -1.32987 0.80896 2.84746 2.89721 -1.24715 0.79136 0.75513 2.89400 -1.35096 -1.34113 0.79774 2.83597 2.88657 -1.25775 0.78048 -1.06758 3.08278 1.03731 3.08279 0.94997 -1.09551 1.03631 -1.09652 3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001674 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.273775e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 1.3566 1.4451 1.2167 1.2134 1.2123 1.4332 1.4056 1.4068 1.5113 1.5392 1.5182 1.5172 1.533 1.4807 1.0827 1.4737 1.0836 1.0886 1.0949 1.095 1.0947 1.0954 1.091 1.3427 1.0872 1.5079 1.5065 1.0869 1.0869 1.0928 1.097 1.0971 1.0902 1.0967 1.0968 1.3422 1.4902 1.4899 1.4901 1.4897 1.5406 1.0975 1.0945 1.5404 1.0976 1.0945 1.5381 1.0929 1.0963 1.093 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 119.2303 123.8685 124.2478 109.3486 118.1588 120.2325 120.0979 115.688 112.8826 123.3371 113.2412 119.1461 113.1687 115.7638 122.3956 114.3662 123.5563 116.7418 111.5259 112.4864 109.3144 110.7661 107.889 108.4154 107.8211 110.0263 110.0493 112.9036 107.8697 107.8346 107.9979 126.7265 115.7444 117.5289 123.0171 113.2629 123.7199 120.842 124.9733 114.1846 108.9464 106.8452 110.607 109.3597 109.7972 111.2143 112.2451 110.7497 110.7188 108.2358 108.22 106.4522 113.8055 110.2834 110.1639 108.0043 107.8652 106.4163 125.021 108.6101 126.3591 125.1332 108.673 126.1919 109.6175 108.9612 110.0008 110.7146 111.3596 106.1124 109.7519 108.7383 110.0659 110.8093 111.3454 106.0431 111.8696 109.6007 108.8967 110.2042 109.0901 107.0486 111.8898 109.5928 108.9457 110.1992 109.0645 107.0161 124.7789 128.6126 106.6054 124.8442 128.6181 106.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -14.8482 165.2848 -111.3896 130.5673 9.3842 -77.5764 38.8703 161.1543 82.4193 -161.134 -38.85 -12.2207 167.1893 -174.7809 4.6291 12.4179 -167.2534 174.8974 -4.774 -142.0942 5.9781 3.2331 151.3054 5.1471 145.0024 -135.8889 3.9664 -25.8998 93.9251 -147.4074 44.3007 164.1256 -77.2069 -173.6577 -53.8328 64.8347 158.3727 -82.8969 37.8503 89.1952 -152.0743 -31.3271 -54.6109 64.1196 -175.1333 135.3229 -10.4941 -5.9362 -151.7532 138.1257 -42.0158 -149.515 30.3435 -9.2199 170.6386 -59.1799 120.9542 12.6088 -167.2571 159.9683 -19.8976 179.8306 -0.2805 -0.0257 179.8632 0.1615 121.2593 -120.8943 -179.7388 -58.6409 59.2055 0.187 121.7349 -121.0917 -179.9175 -58.3696 58.8039 -0.8557 178.664 -179.7743 -0.2547 -14.434 106.8656 -137.2005 164.2934 -74.407 41.5269 176.7211 -2.6587 -2.1793 178.4409 -13.6494 107.7098 -136.5304 166.9145 -71.7263 44.0335 -176.5793 3.0755 2.9339 -177.4113 44.0352 166.5808 -76.6214 -76.2019 46.3438 163.1416 165.9922 -71.4621 45.3356 43.27 165.8175 -77.4002 -76.8368 45.7107 162.493 165.392 -72.0605 44.7217 -61.1674 176.6312 59.4337 176.6316 54.4302 -62.7673 59.3766 -62.8247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2132.7224324919 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 -0.0533205794 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.262599 0.000000 3.386956 5.469023 0.000000 3.475853 3.500782 4.571354 0.000000 2.342534 3.737038 2.322433 2.323340 0.000000 3.100827 3.593046 5.461810 4.695213 4.593996 0.000000 2.870460 3.762642 5.232593 5.501148 4.821195 1.511276 0.000000 2.364595 2.375502 5.446690 4.579970 4.385738 1.539240 1.533012 0.000000 3.081485 4.020894 4.616322 3.866638 3.754687 1.518230 2.598956 2.649173 0.000000 4.548465 4.548892 6.918039 5.643417 5.955276 1.517184 2.625792 2.587601 2.529470 0.000000 4.194540 4.831681 6.470888 6.943172 6.258855 2.633606 1.480675 2.598763 3.896854 3.090635 0.000000 1.356569 1.216700 4.712074 3.599843 3.321059 2.640412 2.649452 1.473722 3.093070 3.844452 3.854426 0.000000 5.002875 5.939022 6.786793 7.985342 6.999595 3.804448 2.524491 3.823175 4.860074 4.276689 1.342714 4.916250 0.000000 1.445143 2.751515 2.912114 2.921716 1.433203 4.371908 4.301376 3.703887 4.010036 5.782001 5.633304 2.417305 6.382178 0.000000 6.415242 7.110924 8.262232 9.386423 8.482610 5.047099 3.894233 5.028579 6.214364 5.191095 2.480494 6.194370 1.507950 7.801296 0.000000 5.010928 6.442502 6.039297 8.105227 6.738080 4.422087 3.092030 4.517376 5.094611 5.199093 2.528089 5.322185 1.506477 6.234108 2.530753 0.000000 4.228291 5.809199 2.438992 3.475592 2.322174 5.479724 5.903687 5.870421 4.158387 6.678121 7.308846 5.208745 7.901459 3.699409 9.402120 7.416381 0.000000 4.250061 5.344857 3.476080 2.437880 2.321937 5.269274 5.976856 5.650491 3.930113 6.318863 7.436975 4.942195 8.225762 3.701237 9.708939 7.975637 1.342158 0.000000 5.521433 7.235868 3.140985 4.879436 3.766572 6.456048 6.844601 7.046957 5.062687 7.567378 8.155964 6.545090 8.595921 5.089819 10.065111 7.944369 1.490177 2.513480 0.000000 5.563797 6.373164 4.881336 3.137105 3.765407 6.056926 6.998637 6.634562 4.642914 6.843743 8.427113 6.062241 9.273952 5.092672 10.719539 9.104690 2.514675 1.490088 3.054904 0.000000 6.448996 7.912432 4.578982 5.204549 4.736960 6.832470 7.492792 7.640225 5.332654 7.703271 8.794127 7.273502 9.326647 6.118393 10.758599 8.811289 2.477042 2.817803 1.540626 2.550584 0.000000 6.653558 7.745604 5.222236 4.591476 4.734781 7.143016 7.983919 7.838601 5.651565 7.940257 9.369821 7.323563 10.073953 6.150340 11.522947 9.723229 2.821228 2.478861 2.550436 1.540437 1.538120 0.000000 3.123634 4.952891 1.213404 3.457971 1.405574 5.052964 5.151837 5.118464 4.027803 6.441377 6.530622 4.306296 7.063551 2.504994 8.568762 6.533285 1.489932 2.301654 2.659524 3.751891 3.905689 4.289219 0.000000 3.171703 3.957854 3.458801 1.212337 1.406843 4.649249 5.289491 4.672062 3.609071 5.783047 6.768758 3.728044 7.665948 2.510519 9.130448 7.572275 2.302351 1.489683 3.751848 2.657257 4.281516 3.911109 2.294590 0.000000 2.469343 3.991067 4.295751 5.367805 4.256398 2.178868 1.082678 2.197350 2.679842 3.506966 2.181330 2.785693 2.760983 3.804071 4.257136 2.759375 5.241597 5.525882 6.117479 6.672443 6.923451 7.533967 4.378593 4.936012 0.000000 3.274711 2.570537 6.490071 5.236156 5.314525 2.218006 2.240338 1.083555 3.517563 2.672338 2.768553 2.125510 4.051748 4.527758 5.003910 5.021916 6.886914 6.567513 8.090190 7.470664 8.624913 8.742908 6.147955 5.514227 3.099945 0.000000 2.432486 3.916506 3.531109 3.576621 2.883407 2.180467 2.717840 2.862335 1.088639 3.483343 4.130014 2.908137 4.936240 3.219263 6.393281 4.891121 3.335427 3.351982 4.304153 4.344715 4.844246 5.268098 3.007959 3.034161 2.374337 3.890971 0.000000 4.050688 5.107876 5.042420 4.702150 4.532034 2.145599 3.123813 3.538782 1.094946 2.723846 4.190456 4.151932 4.990398 4.950586 6.275359 5.141151 4.424430 4.316016 5.031875 4.828823 5.118818 5.616647 4.526953 4.338516 3.167391 4.339353 1.765317 0.000000 3.423241 3.902539 5.020309 3.177922 3.707244 2.164010 3.461940 3.064564 1.095008 2.831444 4.760634 3.255903 5.831809 4.096899 7.144397 6.154303 4.119414 3.543080 5.123169 4.038382 5.199782 5.224612 4.200369 3.171290 3.637630 3.787077 1.771252 1.769697 0.000000 4.881311 4.563653 7.259901 5.275076 6.009787 2.153576 3.506894 3.080896 2.740537 1.094746 4.129065 4.079879 5.353043 5.947545 6.259893 6.247126 6.694683 6.127343 7.628065 6.466781 7.607165 7.647668 6.615321 5.591440 4.319342 3.087726 3.774976 2.989147 2.599988 0.000000 5.242912 5.545765 7.203114 6.323172 6.502509 2.154347 3.077885 3.472527 2.815043 1.095386 3.340247 4.735899 4.293320 6.475675 5.123036 5.121534 6.894277 6.638781 7.592299 7.071058 7.628847 8.008197 6.784056 6.327506 3.827224 3.664163 3.777849 2.563602 3.255442 1.770390 0.000000 4.973181 4.690520 7.627064 6.364797 6.659699 2.186405 2.819081 2.712797 3.489878 1.090957 2.833654 4.094647 4.040979 6.279631 4.715620 5.212666 7.601305 7.254515 8.543654 7.841191 8.752816 8.981434 7.226681 6.583827 3.856779 2.391695 4.340848 3.758746 3.805657 1.766416 1.768766 0.000000 4.798389 4.954655 7.377952 7.295870 6.911988 2.909191 2.184652 2.788548 4.355427 2.893315 1.087158 4.164706 2.081866 6.236117 2.639071 3.488619 8.056474 8.036502 8.966931 8.938126 9.507493 9.974491 7.331000 7.288654 3.109205 2.539565 4.782203 4.672305 5.062104 3.867913 3.243658 2.270122 0.000000 2.044549 3.516347 2.652294 3.912891 2.065974 5.108913 4.755015 4.369683 4.815031 6.575302 5.963579 3.155029 6.522392 1.086914 7.915270 6.187487 4.084925 4.371533 5.334419 5.826985 6.551062 6.715963 2.681433 3.368133 4.097979 5.183093 3.920799 5.681641 5.048214 6.855576 7.221465 7.015625 6.658000 0.000000 2.091739 2.315723 3.907033 2.672367 2.071364 4.795690 4.864799 3.950434 4.548289 6.074303 6.159601 2.502127 7.026265 1.086878 8.383322 7.046423 4.378959 4.096840 5.834752 5.346341 6.742821 6.544580 3.368562 2.696246 4.560538 4.581626 3.937381 5.567207 4.423662 6.098880 6.887458 6.496285 6.612778 1.793779 0.000000 6.697008 7.054104 8.882815 9.497829 8.841066 5.059986 4.093410 4.991784 6.376256 4.943620 2.613852 6.254389 2.171596 8.117062 1.092807 3.483862 9.865910 10.034732 10.614033 10.980711 11.224913 11.882540 9.070531 9.377098 4.692798 4.744536 6.702366 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0.3780311 0.1296518 0.1222572 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= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.22D-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= 700 700 700 700 700 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11424568376 -1095.11424568 1 1.090400363794e+03 -6.817103947205e+03 2.498918766863e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 750000000 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= 2.55D+02 5.00D+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= 5.29D+01 1.23D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 4.83D-01 7.22D-02. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 1.67D-03 4.42D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 4.15D-06 1.81D-04. 118 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 7.71D-09 6.03D-06. 37 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 9.89D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 1.24D-14 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 893 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.30 Bohr**3. 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1.01144 1.02671 1.02814 1.04263 1.04643 1.04958 1.07287 1.07997 1.08456 1.09460 1.09650 1.10010 1.11745 1.12875 1.14116 1.15024 1.15632 1.16258 1.17084 1.18196 1.19930 1.20519 1.21441 1.22362 1.22711 1.22931 1.23740 1.25008 1.25700 1.27291 1.27859 1.28732 1.30152 1.30634 1.31811 1.32767 1.33112 1.35280 1.35780 1.37964 1.38030 1.38446 1.39329 1.40206 1.40863 1.41478 1.41883 1.42724 1.43773 1.45699 1.46403 1.46901 1.47097 1.47482 1.48318 1.49108 1.50428 1.50608 1.51594 1.52183 1.53305 1.53570 1.54433 1.55773 1.56747 1.57487 1.57759 1.58281 1.59081 1.59214 1.59410 1.60096 1.60335 1.61056 1.61753 1.62688 1.62930 1.63458 1.64078 1.64568 1.65460 1.65864 1.66243 1.67388 1.67665 1.68525 1.68789 1.70299 1.70618 1.71052 1.71689 1.72040 1.72379 1.72871 1.73238 1.74587 1.75080 1.75695 1.75825 1.76345 1.77434 1.77853 1.78605 1.79035 1.79781 1.80693 1.80750 1.81694 1.82922 1.83664 1.84048 1.84844 1.85464 1.86456 1.87057 1.88869 1.88936 1.91090 1.91844 1.92528 1.92743 1.93499 1.94063 1.95393 1.96091 1.97879 1.99123 2.00348 2.00586 2.01540 2.02673 2.03599 2.04635 2.04985 2.05366 2.05892 2.08224 2.08524 2.10155 2.10859 2.11116 2.12105 2.14696 2.16074 2.17153 2.18604 2.19114 2.19761 2.19798 2.21581 2.22557 2.22919 2.24309 2.24654 2.25455 2.26408 2.28923 2.29075 2.30425 2.31763 2.32640 2.33693 2.34595 2.34936 2.36110 2.38503 2.41137 2.42851 2.43216 2.43915 2.45512 2.45664 2.47560 2.48785 2.50832 2.51122 2.51634 2.51841 2.52125 2.53015 2.53147 2.54080 2.54928 2.55646 2.55950 2.56035 2.56526 2.57581 2.58400 2.59293 2.59829 2.60246 2.61133 2.62142 2.63460 2.64683 2.65036 2.67151 2.68107 2.68622 2.69318 2.70920 2.71372 2.72628 2.72929 2.74636 2.75720 2.76759 2.77409 2.77638 2.78170 2.79217 2.79277 2.81755 2.82033 2.82635 2.83655 2.83683 2.84115 2.85608 2.86125 2.87110 2.87889 2.88285 2.89399 2.89753 2.90488 2.91146 2.91478 2.92283 2.93086 2.93617 2.95275 2.96161 2.96869 2.97628 2.98004 2.98666 3.00147 3.02904 3.05360 3.05687 3.07141 3.07965 3.09156 3.10371 3.11647 3.12727 3.15821 3.16886 3.18673 3.20386 3.21178 3.22588 3.24447 3.26118 3.28063 3.30074 3.31034 3.34380 3.35371 3.36383 3.36820 3.40679 3.42751 3.44514 3.47153 3.49481 3.53643 3.57162 3.57861 3.58898 3.66588 3.68826 3.69620 3.72322 3.74274 3.76801 3.77912 3.79132 3.80897 3.83280 3.83448 3.83675 3.84475 3.85453 3.85871 3.85900 3.86352 3.87272 3.89981 3.93123 3.96580 4.03116 4.10108 4.12909 4.14008 4.15168 4.17835 4.23888 4.27563 4.28124 4.30675 4.31221 4.40503 4.48570 4.56340 4.59756 4.94071 5.03015 5.07629 5.08581 5.11336 5.12759 5.22981 5.24935 5.28759 5.40756 5.65871 5.76725 5.82021 5.89642 23.66630 23.70147 23.80309 23.82585 23.84252 23.87352 23.87902 23.88814 23.89777 23.93492 23.94175 23.95713 23.95909 23.97815 23.99658 24.01069 24.02261 24.20014 24.25005 35.55157 49.91844 50.00912 50.03046 50.06907 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 -0.007805 -0.349737 -0.366772 -0.343645 0.138967 0.617684 0.407286 -0.410475 -0.902080 -0.467324 -0.287032 -0.010981 0.110900 -0.135377 -0.600124 -0.760074 0.516131 0.597074 -0.655540 -0.542093 -0.271255 -0.445034 -0.041392 -0.084360 0.180215 0.190157 0.162836 0.159739 0.174329 0.164441 0.160332 0.148424 0.129844 0.221158 0.217639 0.148456 0.157020 0.156973 0.150600 0.159849 0.161596 0.200992 0.190584 0.195827 0.195121 0.165972 0.163029 0.166853 0.171070 -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 -0.007805 -0.349737 -0.366772 -0.343645 0.138967 0.617684 0.587501 -0.220318 -0.405175 0.005873 -0.157188 -0.010981 0.110900 0.303420 -0.137674 -0.288029 0.516131 0.597074 -0.263963 -0.151145 0.057746 -0.107111 -0.041392 -0.084360 0.00000 1.08163375e+00 2.31167869e+00 1.05603846e+00 3.21970409e+02 -1.49030691e+01 3.52421083e+02 2.50711810e+01 -3.84437408e+01 3.07511482e+02 -8.9718 -5.4738 -0.0005 0.0003 0.0006 7.8017 16.2756 25.2104 28.2859 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 15.8326 25.0500 28.1899 34.3328 58.6236 69.9637 84.0764 99.7595 112.2859 116.8099 122.5189 132.7819 146.2968 177.7638 184.9563 193.3600 219.3919 236.8770 243.3372 264.7878 271.2307 289.1531 295.7258 324.1403 338.7100 342.2741 343.8868 398.8719 406.5612 438.9238 444.9095 455.7424 465.9831 480.1320 513.0085 526.2417 554.1851 563.7114 621.1076 650.2840 662.1964 711.2755 727.4794 755.4569 771.6129 776.7142 828.6421 833.5118 839.8109 847.2609 864.8973 879.7036 884.4559 914.5500 938.8177 947.0458 956.7883 966.7829 976.0270 981.4461 985.3644 994.6761 1011.1789 1026.1848 1062.6496 1069.3603 1079.0573 1088.2016 1097.7834 1098.2538 1102.7265 1133.2605 1151.1109 1159.4979 1179.1697 1198.3508 1202.7166 1225.4487 1246.2530 1249.0637 1255.7236 1261.3512 1291.8225 1307.0822 1343.0922 1352.2586 1362.4879 1364.0892 1379.7621 1385.6468 1389.6734 1408.3402 1411.7673 1413.5569 1414.5449 1421.2126 1425.3720 1444.3487 1452.7005 1455.5741 1460.0653 1473.6838 1477.3927 1479.0652 1481.7912 1482.0622 1483.0354 1485.6106 1487.3090 1498.1968 1502.3993 1704.9122 1705.6648 1714.4404 1716.3841 1802.7577 2999.8587 3008.3209 3012.9755 3013.2152 3017.7031 3018.1000 3023.3972 3024.2580 3041.9765 3046.7066 3059.2943 3060.3959 3071.4401 3074.0177 3075.5567 3076.3615 3089.6612 3106.3458 3113.6201 3121.5077 3133.8436 3147.6139 3167.3474 3175.8846 3184.6808 4.1023 4.2828 3.8795 4.3706 4.1955 4.9690 4.5466 3.1668 2.9312 3.8778 1.2984 4.0542 2.7983 3.2975 1.2353 1.9401 1.5496 3.5197 2.2801 3.1456 1.8756 1.9413 3.5730 2.3519 4.1620 3.1555 3.4640 2.4761 3.5727 2.4826 3.1902 2.7538 3.0099 3.6464 3.1171 5.0613 2.8699 3.5922 6.0825 4.1041 6.3447 4.1597 3.9900 5.5850 4.7860 4.3312 3.9699 3.7580 2.3440 1.9822 2.9316 1.5239 3.8262 1.6048 2.8357 3.2063 3.5294 1.4053 2.1799 1.9636 2.0063 1.7878 1.2696 1.6069 1.6638 2.0907 1.5169 3.8159 1.9787 1.6679 1.4844 1.8967 1.1417 2.5318 1.7087 2.3081 2.4423 2.5742 3.1018 1.8423 1.2845 2.3957 1.2229 1.7867 1.4138 1.2759 1.4337 1.3471 1.7694 1.4186 4.0454 1.3481 1.2849 3.0969 1.2802 1.3419 1.2728 1.7753 1.1083 1.0823 1.0479 1.0503 1.0452 1.0547 1.0953 1.1101 1.0828 1.0722 1.0924 1.0769 1.1546 10.0958 9.4132 6.8292 11.2305 12.4687 1.0382 1.0413 1.0702 1.0702 1.0661 1.0388 1.0417 1.0618 1.0998 1.0993 1.0919 1.0933 1.1021 1.1013 1.0956 1.1031 1.1003 1.0993 1.0966 1.0570 1.0882 1.0930 1.0897 1.0859 1.1132 0.0006 0.0016 0.0018 0.0030 0.0085 0.0143 0.0189 0.0186 0.0218 0.0312 0.0115 0.0421 0.0353 0.0614 0.0249 0.0427 0.0439 0.1164 0.0795 0.1299 0.0813 0.0956 0.1841 0.1456 0.2813 0.2178 0.2414 0.2321 0.3479 0.2818 0.3721 0.3370 0.3851 0.4953 0.4833 0.8258 0.5193 0.6726 1.3825 1.0225 1.6392 1.2399 1.2441 1.8780 1.6789 1.5395 1.6061 1.5383 0.9740 0.8383 1.2921 0.6948 1.7635 0.7909 1.4725 1.6943 1.9036 0.7739 1.2235 1.1144 1.1477 1.0422 0.7649 0.9970 1.1070 1.4086 1.0406 2.6624 1.4050 1.1853 1.0635 1.4352 0.8914 2.0055 1.3998 1.9529 2.0815 2.2776 2.8384 1.6935 1.1934 2.2457 1.2024 1.7985 1.5026 1.3747 1.5681 1.4768 1.9847 1.6047 4.6030 1.5754 1.5088 3.6459 1.5092 1.5969 1.5236 2.1821 1.3781 1.3510 1.3161 1.3440 1.3441 1.3595 1.4170 1.4367 1.4031 1.3942 1.4237 1.4241 1.5356 17.2900 16.1351 11.8268 19.4929 23.8752 5.5048 5.5524 5.7242 5.7249 5.7202 5.5750 5.6100 5.7220 5.9962 6.0123 6.0213 6.0331 6.1258 6.1317 6.1059 6.1508 6.1884 6.2500 6.2634 6.0679 6.2965 6.3802 6.4412 6.4530 6.6522 0.3204 0.9650 0.0924 1.0542 0.9682 1.3503 1.9348 1.1616 5.6799 0.2749 1.9721 7.1505 0.1049 1.7504 1.9757 2.4139 0.9140 0.3985 1.2769 5.2803 1.1203 0.9649 0.9040 4.6008 12.6471 5.5736 14.8539 0.9379 10.7645 3.0269 2.4787 15.1515 5.7084 20.4654 6.8874 25.2696 6.2947 26.6975 47.8833 9.1772 1.0164 2.4683 33.8322 32.6447 11.6683 5.0845 21.4690 4.0322 2.1939 4.4725 43.8198 50.7936 74.3768 1.3975 62.1640 68.7077 5.1076 1.0031 206.9395 78.1535 66.9637 87.6501 15.9529 88.6500 5.4338 1.5164 60.4613 20.7589 0.5755 0.8362 11.8407 155.3361 4.8712 75.5000 2.7838 72.0209 64.7415 12.0776 428.5787 19.5560 2.6907 120.5377 14.4371 16.4327 4.4243 16.0876 1.4002 0.3701 72.7790 10.7201 405.3352 7.9879 5.9837 7.7797 19.5300 41.6552 25.8395 28.3106 0.5451 41.1742 0.5601 16.1932 13.3963 11.7382 12.3594 59.4689 10.5013 3.9133 4.0697 18.5045 4.2609 380.9206 58.0030 280.0763 1924.5437 125.1547 49.5801 80.2823 9.6937 12.4152 19.4494 28.1395 75.8329 64.9332 22.9411 44.7517 49.5718 2.9395 2.9147 80.1467 69.9800 64.3531 40.5448 25.1631 38.0939 17.8981 28.8062 18.6593 2.5309 12.0258 2.1181 0.02 -0.06 -0.01 -0.01 -0.06 -0.01 -0.04 -0.06 -0.05 0.03 0.01 0.03 0.01 -0.04 -0.01 0.00 -0.08 0.01 0.04 -0.03 -0.00 -0.01 -0.04 -0.03 0.02 -0.13 0.05 -0.03 -0.09 -0.01 0.05 0.03 -0.02 -0.00 -0.05 -0.01 0.11 0.09 0.02 0.02 -0.07 0.00 0.12 0.15 -0.01 0.19 0.12 0.10 -0.06 0.01 -0.02 -0.04 0.03 0.00 -0.10 0.04 -0.03 -0.06 0.09 0.02 -0.13 0.09 -0.02 -0.10 0.12 0.01 -0.03 -0.04 -0.03 0.00 -0.00 0.01 0.08 -0.03 0.03 -0.04 -0.03 -0.06 0.04 -0.12 0.06 0.03 -0.14 0.07 -0.01 -0.16 0.05 -0.07 -0.13 -0.01 -0.01 -0.10 0.01 -0.05 -0.06 -0.04 0.01 0.02 -0.08 0.02 -0.11 -0.01 0.03 -0.07 0.04 0.06 0.13 -0.07 0.15 0.13 0.05 0.14 0.24 -0.02 0.18 0.07 0.12 0.21 0.20 0.09 0.23 0.10 0.16 -0.09 0.05 -0.02 -0.13 0.01 -0.06 -0.07 0.08 0.01 -0.03 0.11 0.04 -0.16 0.11 -0.02 -0.16 0.07 -0.04 -0.12 0.15 0.02 -0.08 0.13 0.03 -0.03 0.00 0.05 -0.01 -0.01 0.02 -0.10 0.06 0.10 0.06 0.02 0.00 -0.03 0.05 0.06 -0.09 -0.07 0.05 -0.03 -0.02 0.03 -0.07 -0.03 0.00 -0.08 -0.11 0.12 -0.15 -0.10 0.02 -0.03 0.01 -0.03 -0.03 -0.01 0.03 0.01 0.02 -0.07 -0.02 0.03 0.06 0.01 0.05 -0.14 0.07 -0.01 -0.06 0.01 0.03 0.01 0.06 0.02 -0.02 0.03 0.03 -0.02 0.14 -0.00 -0.08 0.14 0.00 -0.07 0.15 -0.01 -0.14 -0.05 0.05 0.06 0.03 0.03 0.01 0.01 -0.01 0.07 -0.09 -0.03 -0.05 -0.03 -0.10 0.14 -0.08 -0.12 0.14 -0.12 -0.14 0.13 -0.19 -0.14 0.02 -0.15 -0.12 0.05 -0.16 -0.08 -0.03 -0.07 0.03 -0.04 -0.02 0.02 0.06 0.00 0.03 0.06 -0.03 0.06 -0.14 0.01 0.06 -0.16 0.05 0.04 -0.16 0.07 -0.02 -0.01 0.12 -0.03 -0.09 0.06 -0.00 -0.09 -0.03 0.04 -0.08 0.02 0.04 0.05 0.21 0.00 -0.04 0.13 -0.01 -0.13 0.15 -0.01 -0.11 0.20 0.00 -0.00 0.23 -0.03 -0.18 0.09 -0.02 -0.21 0.01 -0.02 -0.02 -0.00 -0.02 -0.04 0.09 -0.04 -0.05 -0.06 0.07 0.12 0.01 0.01 0.05 -0.06 -0.02 -0.06 -0.06 -0.04 -0.06 -0.03 -0.03 -0.05 -0.07 0.01 -0.05 -0.06 -0.02 -0.06 -0.07 -0.08 -0.06 -0.01 -0.02 -0.04 -0.06 0.00 0.06 0.03 -0.01 0.03 -0.07 -0.04 0.04 -0.04 0.13 0.22 0.06 -0.00 -0.02 0.01 0.03 0.04 0.11 -0.02 -0.08 0.01 0.05 0.04 0.12 0.02 -0.09 0.06 0.00 -0.02 0.06 -0.02 -0.01 -0.02 0.04 0.08 -0.07 -0.03 -0.06 -0.02 -0.04 -0.06 -0.06 -0.00 -0.05 -0.09 0.03 -0.07 -0.06 0.04 -0.03 -0.06 -0.01 -0.05 -0.08 -0.02 -0.07 -0.06 -0.03 -0.07 -0.07 -0.17 -0.17 0.06 -0.03 0.02 0.04 -0.01 0.05 -0.08 -0.14 -0.08 -0.09 -0.10 0.17 -0.04 0.09 0.02 -0.04 0.14 0.23 -0.02 0.28 0.21 -0.04 0.07 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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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetramethrin_RR CONF207 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 2132.7224324919 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 -0.0533205794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.262599 0.000000 3.386956 5.469023 0.000000 3.475853 3.500782 4.571354 0.000000 2.342534 3.737038 2.322433 2.323340 0.000000 3.100827 3.593046 5.461810 4.695213 4.593996 0.000000 2.870460 3.762642 5.232593 5.501148 4.821195 1.511276 0.000000 2.364595 2.375502 5.446690 4.579970 4.385738 1.539240 1.533012 0.000000 3.081485 4.020894 4.616322 3.866638 3.754687 1.518230 2.598956 2.649173 0.000000 4.548465 4.548892 6.918039 5.643417 5.955276 1.517184 2.625792 2.587601 2.529470 0.000000 4.194540 4.831681 6.470888 6.943172 6.258855 2.633606 1.480675 2.598763 3.896854 3.090635 0.000000 1.356569 1.216700 4.712074 3.599843 3.321059 2.640412 2.649452 1.473722 3.093070 3.844452 3.854426 0.000000 5.002875 5.939022 6.786793 7.985342 6.999595 3.804448 2.524491 3.823175 4.860074 4.276689 1.342714 4.916250 0.000000 1.445143 2.751515 2.912114 2.921716 1.433203 4.371908 4.301376 3.703887 4.010036 5.782001 5.633304 2.417305 6.382178 0.000000 6.415242 7.110924 8.262232 9.386423 8.482610 5.047099 3.894233 5.028579 6.214364 5.191095 2.480494 6.194370 1.507950 7.801296 0.000000 5.010928 6.442502 6.039297 8.105227 6.738080 4.422087 3.092030 4.517376 5.094611 5.199093 2.528089 5.322185 1.506477 6.234108 2.530753 0.000000 4.228291 5.809199 2.438992 3.475592 2.322174 5.479724 5.903687 5.870421 4.158387 6.678121 7.308846 5.208745 7.901459 3.699409 9.402120 7.416381 0.000000 4.250061 5.344857 3.476080 2.437880 2.321937 5.269274 5.976856 5.650491 3.930113 6.318863 7.436975 4.942195 8.225762 3.701237 9.708939 7.975637 1.342158 0.000000 5.521433 7.235868 3.140985 4.879436 3.766572 6.456048 6.844601 7.046957 5.062687 7.567378 8.155964 6.545090 8.595921 5.089819 10.065111 7.944369 1.490177 2.513480 0.000000 5.563797 6.373164 4.881336 3.137105 3.765407 6.056926 6.998637 6.634562 4.642914 6.843743 8.427113 6.062241 9.273952 5.092672 10.719539 9.104690 2.514675 1.490088 3.054904 0.000000 6.448996 7.912432 4.578982 5.204549 4.736960 6.832470 7.492792 7.640225 5.332654 7.703271 8.794127 7.273502 9.326647 6.118393 10.758599 8.811289 2.477042 2.817803 1.540626 2.550584 0.000000 6.653558 7.745604 5.222236 4.591476 4.734781 7.143016 7.983919 7.838601 5.651565 7.940257 9.369821 7.323563 10.073953 6.150340 11.522947 9.723229 2.821228 2.478861 2.550436 1.540437 1.538120 0.000000 3.123634 4.952891 1.213404 3.457971 1.405574 5.052964 5.151837 5.118464 4.027803 6.441377 6.530622 4.306296 7.063551 2.504994 8.568762 6.533285 1.489932 2.301654 2.659524 3.751891 3.905689 4.289219 0.000000 3.171703 3.957854 3.458801 1.212337 1.406843 4.649249 5.289491 4.672062 3.609071 5.783047 6.768758 3.728044 7.665948 2.510519 9.130448 7.572275 2.302351 1.489683 3.751848 2.657257 4.281516 3.911109 2.294590 0.000000 2.469343 3.991067 4.295751 5.367805 4.256398 2.178868 1.082678 2.197350 2.679842 3.506966 2.181330 2.785693 2.760983 3.804071 4.257136 2.759375 5.241597 5.525882 6.117479 6.672443 6.923451 7.533967 4.378593 4.936012 0.000000 3.274711 2.570537 6.490071 5.236156 5.314525 2.218006 2.240338 1.083555 3.517563 2.672338 2.768553 2.125510 4.051748 4.527758 5.003910 5.021916 6.886914 6.567513 8.090190 7.470664 8.624913 8.742908 6.147955 5.514227 3.099945 0.000000 2.432486 3.916506 3.531109 3.576621 2.883407 2.180467 2.717840 2.862335 1.088639 3.483343 4.130014 2.908137 4.936240 3.219263 6.393281 4.891121 3.335427 3.351982 4.304153 4.344715 4.844246 5.268098 3.007959 3.034161 2.374337 3.890971 0.000000 4.050688 5.107876 5.042420 4.702150 4.532034 2.145599 3.123813 3.538782 1.094946 2.723846 4.190456 4.151932 4.990398 4.950586 6.275359 5.141151 4.424430 4.316016 5.031875 4.828823 5.118818 5.616647 4.526953 4.338516 3.167391 4.339353 1.765317 0.000000 3.423241 3.902539 5.020309 3.177922 3.707244 2.164010 3.461940 3.064564 1.095008 2.831444 4.760634 3.255903 5.831809 4.096899 7.144397 6.154303 4.119414 3.543080 5.123169 4.038382 5.199782 5.224612 4.200369 3.171290 3.637630 3.787077 1.771252 1.769697 0.000000 4.881311 4.563653 7.259901 5.275076 6.009787 2.153576 3.506894 3.080896 2.740537 1.094746 4.129065 4.079879 5.353043 5.947545 6.259893 6.247126 6.694683 6.127343 7.628065 6.466781 7.607165 7.647668 6.615321 5.591440 4.319342 3.087726 3.774976 2.989147 2.599988 0.000000 5.242912 5.545765 7.203114 6.323172 6.502509 2.154347 3.077885 3.472527 2.815043 1.095386 3.340247 4.735899 4.293320 6.475675 5.123036 5.121534 6.894277 6.638781 7.592299 7.071058 7.628847 8.008197 6.784056 6.327506 3.827224 3.664163 3.777849 2.563602 3.255442 1.770390 0.000000 4.973181 4.690520 7.627064 6.364797 6.659699 2.186405 2.819081 2.712797 3.489878 1.090957 2.833654 4.094647 4.040979 6.279631 4.715620 5.212666 7.601305 7.254515 8.543654 7.841191 8.752816 8.981434 7.226681 6.583827 3.856779 2.391695 4.340848 3.758746 3.805657 1.766416 1.768766 0.000000 4.798389 4.954655 7.377952 7.295870 6.911988 2.909191 2.184652 2.788548 4.355427 2.893315 1.087158 4.164706 2.081866 6.236117 2.639071 3.488619 8.056474 8.036502 8.966931 8.938126 9.507493 9.974491 7.331000 7.288654 3.109205 2.539565 4.782203 4.672305 5.062104 3.867913 3.243658 2.270122 0.000000 2.044549 3.516347 2.652294 3.912891 2.065974 5.108913 4.755015 4.369683 4.815031 6.575302 5.963579 3.155029 6.522392 1.086914 7.915270 6.187487 4.084925 4.371533 5.334419 5.826985 6.551062 6.715963 2.681433 3.368133 4.097979 5.183093 3.920799 5.681641 5.048214 6.855576 7.221465 7.015625 6.658000 0.000000 2.091739 2.315723 3.907033 2.672367 2.071364 4.795690 4.864799 3.950434 4.548289 6.074303 6.159601 2.502127 7.026265 1.086878 8.383322 7.046423 4.378959 4.096840 5.834752 5.346341 6.742821 6.544580 3.368562 2.696246 4.560538 4.581626 3.937381 5.567207 4.423662 6.098880 6.887458 6.496285 6.612778 1.793779 0.000000 6.697008 7.054104 8.882815 9.497829 8.841066 5.059986 4.093410 4.991784 6.376256 4.943620 2.613852 6.254389 2.171596 8.117062 1.092807 3.483862 9.865910 10.034732 10.614033 10.980711 11.224913 11.882540 9.070531 9.377098 4.692798 4.744536 6.702366 6.482080 7.204082 5.951913 4.944229 4.273215 2.302121 8.333211 8.585270 0.000000 7.150286 7.993988 8.698984 10.020058 9.081207 5.576774 4.540479 5.806632 6.615070 5.614280 3.207967 7.014341 2.156294 8.527941 1.097045 2.791559 9.767204 10.134232 10.289272 11.080579 10.916547 11.778236 9.034862 9.696550 4.829662 5.856913 6.822820 6.496985 7.583288 6.691536 5.332564 5.227367 3.412406 8.644017 9.180143 1.774275 0.000000 6.762847 7.471340 8.544765 9.930636 8.879378 5.832600 4.537116 5.593370 6.990131 6.118223 3.205640 6.605498 2.155933 8.084688 1.097079 2.795359 9.917826 10.291587 10.599116 11.392087 11.408491 12.190689 8.961754 9.651285 4.769216 5.551826 7.048979 7.133659 7.926744 7.174234 6.139600 5.615821 3.409046 8.067740 8.657715 1.774125 1.757503 0.000000 4.193604 5.878139 4.959465 7.225642 5.739705 3.966112 2.709969 4.100325 4.387146 4.988705 2.718101 4.709298 2.187196 5.333683 3.493840 1.090197 6.355370 6.965768 6.889861 8.132374 7.811357 8.721796 5.462064 6.609465 2.043316 4.805579 4.016645 4.484311 5.448345 5.959581 4.970588 5.197113 3.794341 5.281372 6.217319 4.339002 3.801665 3.803620 0.000000 5.414221 6.826559 6.356582 8.700511 7.186580 5.288093 3.852613 5.129800 5.990272 6.126436 3.242768 5.777537 2.148919 6.545915 2.781826 1.096745 8.007379 8.631685 8.553004 9.847628 9.542117 10.459716 6.985573 8.154808 3.458883 5.572528 5.684138 6.131896 7.025209 7.164833 6.138025 6.051415 4.118990 6.335499 7.339393 3.788088 3.129454 2.597297 1.769326 0.000000 5.883200 7.385070 6.559037 8.792843 7.427289 4.994750 3.848170 5.351786 5.538987 5.613136 3.238118 6.231508 2.147480 7.078715 2.783311 1.096833 7.814284 8.435951 8.161755 9.477585 8.943182 9.969392 7.073737 8.199885 3.535065 5.866471 5.393159 5.369814 6.625475 6.670794 5.321678 5.682762 4.114114 7.048858 7.940667 3.786369 2.594709 3.139974 1.767836 1.756654 0.000000 6.127556 7.848860 3.359770 5.420057 4.189256 7.405384 7.703256 7.867999 6.055302 8.577724 9.016530 7.230075 9.408093 5.489656 10.883120 8.669221 2.118513 3.129926 1.097545 3.641227 2.185024 2.941323 3.049751 4.288065 6.914104 8.914242 5.229480 6.092078 6.098250 8.639846 8.644286 9.529157 9.858037 5.580676 6.194656 11.472963 11.127302 11.347228 7.596206 9.184193 8.907537 0.000000 5.521494 7.438243 2.984071 5.518016 4.133471 6.290933 6.515215 6.950720 4.976945 7.417791 7.718493 6.603128 8.010905 5.297373 9.445386 7.235970 2.129395 3.296500 1.094516 3.955228 2.190849 3.494473 2.863625 4.360873 5.714173 8.019559 4.187405 4.819349 5.261091 7.622886 7.340615 8.368607 8.597476 5.439969 6.176759 10.069402 9.592966 9.961502 6.200423 7.835724 7.358826 1.751952 0.000000 5.612868 6.280820 5.392482 3.294304 4.199063 5.536222 6.640548 6.288855 4.127643 6.126863 8.013202 5.929269 8.915296 5.403831 10.307950 8.873308 3.133352 2.115625 3.649699 1.097591 2.948183 2.186086 4.277769 3.025423 6.452138 7.064194 4.079147 4.201820 3.423715 5.671116 6.292646 7.150532 8.442283 6.244184 5.652225 10.499184 10.631640 11.057881 7.969338 9.699481 9.202102 4.426939 4.364584 0.000000 5.987142 6.481967 5.538082 3.024077 4.121210 6.653148 7.638321 7.079119 5.340936 7.395243 9.086344 6.374457 10.010446 5.362605 11.450205 9.917920 3.295266 2.130139 3.950322 1.094524 3.493374 2.190510 4.365804 2.874301 7.373896 7.832759 5.088252 5.652682 4.597774 6.908095 7.729912 8.342062 9.528287 6.127553 5.405794 11.653005 11.876697 12.104951 8.952665 10.630045 10.360775 4.348243 4.923927 1.751198 0.000000 7.451754 8.985055 5.296096 6.265150 5.721535 7.812119 8.424678 8.662891 6.319981 8.651491 9.676109 8.323232 10.122630 7.100609 11.529939 9.514280 3.411506 3.864602 2.167428 3.495973 1.092935 2.172900 4.776748 5.333586 7.814842 9.658994 5.833191 6.009415 6.235342 8.578597 8.496037 9.708327 10.421410 7.451150 7.751886 12.043734 11.617418 12.172478 8.524963 10.229067 9.557884 2.433902 2.597885 3.892700 4.331054 0.000000 6.301336 7.735801 4.831555 5.268311 4.920104 6.201568 6.940899 7.180565 4.701899 6.941328 8.175286 7.016386 8.714505 6.214361 10.100486 8.276760 2.848352 3.069555 2.160874 2.777318 1.096292 2.161169 4.164879 4.423011 6.457189 8.138569 4.373991 4.316301 4.617784 6.858869 6.763162 8.010555 8.850286 6.733612 6.870787 10.532445 10.201535 10.818824 7.336275 9.091189 8.341945 3.063316 2.427414 2.755621 3.825054 1.760378 0.000000 7.536979 8.497354 6.272861 5.296614 5.720240 7.706363 8.667072 8.516077 6.212062 8.334985 10.016743 8.100261 10.750003 7.111829 12.162042 10.461200 3.866273 3.411394 3.495906 2.167176 2.172851 1.092955 5.336485 4.776564 8.298420 9.371400 5.984379 6.063676 5.706400 7.953593 8.331476 9.397025 10.563430 7.736940 7.457056 12.477700 12.369073 12.889506 9.497148 11.255345 10.648592 3.887168 4.331943 2.431690 2.601428 2.477474 2.515168 0.000000 7.046463 8.139991 5.328700 4.890635 4.914420 7.921285 8.672244 8.470908 6.463091 8.815188 10.089231 7.798026 10.771464 6.335922 12.247484 10.352335 3.079790 2.857799 2.777086 2.161281 2.160780 1.096211 4.450522 4.191520 8.154643 9.385693 5.965674 6.528456 6.042654 8.533144 8.949392 9.829024 10.726287 6.795495 6.677637 12.639479 12.542775 12.853532 9.314645 11.013732 10.643149 2.746840 3.823748 3.063287 2.424472 2.514431 3.062244 1.759960 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:-.633,-1.112,-1.2575;-1.0886,-3.2157,-.5601;1.5459,1.1795,-2.4711;2.1874,-2.3692,.3382;1.6928,-.8466,-1.3455;-1.9054,-.3658,1.47;-2.753,.05,.29;-2.2899,-1.4069,.4035;-.4811,.1542,1.5477;-2.5384,-.5582,2.8353;-4.1977,.3577,.394;-1.2966,-2.0185,-.4972;-4.8486,1.3678,-.205;.5741,-1.5143,-1.9428;-6.3318,1.5562,-.0085;-4.21,2.3938,-1.1045;3.0299,.8812,-.5586;3.22,-.1621,.264;3.7035,2.2044,-.4314;4.1485,-.1772,1.4293;4.3558,2.3211,.9594;5.0984,1.0331,1.3539;2.0234,.4978,-1.5881;2.3442,-1.2834,-.1776;-2.2038,.6149,-.4526;-3.0286,-2.1293,.7299;-.0715,.3943,.568;-.461,1.0661,2.1534;.1749,-.5805,2.0263;-1.9068,-1.204,3.4537;-2.6331,.4069,3.3447;-3.5297,-1.0108,2.7837;-4.7793,-.3129,1.0216;.472,-1.1925,-2.9759;.7102,-2.5907,-1.8777;-6.7611,.7986,.6519;-6.545,2.5441,.4181;-6.8593,1.5122,-.9695;-3.1382,2.2511,-1.2434;-4.6847,2.3808,-2.0931;-4.3656,3.4011,-.6992;4.4578,2.2981,-1.2231;2.9822,3.0096,-.6023;3.5558,-.1508,2.3528;4.7049,-1.1194,1.4539;5.0422,3.1715,.9722;3.5755,2.5267,1.7014;5.5997,1.1662,2.3159;5.8783,.8278,.6114; 0.3780311 0.1296518 0.1222572 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= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.22D-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= 700 700 700 700 700 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11424568394 -1095.11424568 1 1.090400361872e+03 -6.817103942780e+03 2.498918764360e+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. PT1111.200S 2024-10-10T13:01:59.000 -19.17473 -19.13943 -19.13871 -19.11909 -14.37093 -10.31296 -10.30950 -10.30898 -10.27254 -10.20617 -10.20536 -10.19901 -10.18731 -10.18366 -10.17992 -10.17985 -10.17556 -10.16856 -10.16832 -10.16098 -10.15743 -10.15652 -10.15626 -10.15585 -1.11853 -1.09117 -1.07567 -1.03193 -0.97486 -0.88475 -0.86702 -0.80650 -0.79741 -0.76325 -0.74605 -0.72969 -0.69814 -0.68902 -0.68653 -0.67417 -0.65726 -0.63329 -0.61708 -0.59242 -0.56427 -0.55845 -0.55256 -0.53031 -0.51716 -0.49836 -0.49318 -0.49065 -0.48476 -0.47309 -0.46521 -0.45979 -0.45487 -0.44495 -0.43984 -0.43663 -0.43547 -0.42979 -0.42302 -0.41950 -0.41398 -0.40524 -0.40325 -0.39779 -0.38869 -0.38767 -0.37901 -0.37882 -0.37320 -0.36910 -0.36294 -0.34989 -0.33991 -0.33956 -0.33429 -0.33287 -0.32611 -0.32111 -0.31118 -0.30647 -0.29565 -0.28714 -0.28015 -0.27087 -0.22605 -0.09912 -0.01666 0.00015 0.01019 0.01283 0.01718 0.01772 0.02094 0.02429 0.02905 0.03518 0.04012 0.04348 0.04479 0.04527 0.05020 0.05268 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0.43686 0.43901 0.44150 0.45032 0.45693 0.46188 0.46337 0.46999 0.47807 0.47876 0.48223 0.49100 0.49789 0.51187 0.51550 0.51906 0.52757 0.53745 0.54753 0.55109 0.56207 0.56524 0.56819 0.57951 0.58396 0.58688 0.59293 0.59825 0.60600 0.60927 0.61707 0.62389 0.62618 0.63244 0.63483 0.63722 0.63877 0.64588 0.65481 0.65568 0.66019 0.66327 0.67009 0.67523 0.67992 0.68197 0.68255 0.68569 0.69390 0.69634 0.69946 0.70270 0.70847 0.71063 0.71279 0.71621 0.72050 0.72511 0.72901 0.73273 0.73595 0.73822 0.74268 0.74561 0.75425 0.75818 0.76179 0.76793 0.76874 0.77381 0.77736 0.77863 0.78308 0.78699 0.79378 0.79518 0.80864 0.81287 0.82154 0.82363 0.83063 0.84265 0.85394 0.86980 0.87504 0.87707 0.88746 0.89022 0.91521 0.92140 0.92625 0.94504 0.94691 0.95724 0.96319 0.96840 0.98033 0.99191 0.99762 1.00575 1.01144 1.02671 1.02814 1.04263 1.04643 1.04958 1.07287 1.07997 1.08456 1.09460 1.09650 1.10010 1.11745 1.12875 1.14116 1.15024 1.15632 1.16258 1.17084 1.18196 1.19930 1.20519 1.21441 1.22362 1.22711 1.22931 1.23740 1.25008 1.25700 1.27291 1.27859 1.28732 1.30152 1.30634 1.31811 1.32767 1.33112 1.35280 1.35780 1.37964 1.38030 1.38446 1.39329 1.40206 1.40863 1.41478 1.41883 1.42724 1.43773 1.45699 1.46403 1.46901 1.47097 1.47482 1.48318 1.49108 1.50428 1.50608 1.51594 1.52183 1.53305 1.53570 1.54433 1.55773 1.56747 1.57487 1.57759 1.58281 1.59081 1.59214 1.59410 1.60096 1.60335 1.61056 1.61753 1.62688 1.62930 1.63458 1.64078 1.64568 1.65460 1.65864 1.66243 1.67388 1.67665 1.68525 1.68789 1.70299 1.70618 1.71052 1.71689 1.72040 1.72379 1.72871 1.73238 1.74587 1.75080 1.75695 1.75825 1.76345 1.77434 1.77853 1.78605 1.79035 1.79781 1.80693 1.80750 1.81694 1.82922 1.83664 1.84048 1.84844 1.85464 1.86456 1.87057 1.88869 1.88936 1.91090 1.91844 1.92528 1.92743 1.93499 1.94063 1.95393 1.96091 1.97879 1.99123 2.00348 2.00586 2.01540 2.02673 2.03599 2.04635 2.04985 2.05366 2.05892 2.08224 2.08524 2.10155 2.10859 2.11116 2.12105 2.14696 2.16074 2.17153 2.18604 2.19114 2.19761 2.19798 2.21581 2.22557 2.22919 2.24309 2.24654 2.25455 2.26408 2.28923 2.29075 2.30425 2.31763 2.32640 2.33693 2.34595 2.34936 2.36110 2.38503 2.41137 2.42851 2.43216 2.43915 2.45512 2.45664 2.47560 2.48785 2.50832 2.51122 2.51634 2.51841 2.52125 2.53015 2.53147 2.54080 2.54928 2.55646 2.55950 2.56035 2.56526 2.57581 2.58400 2.59293 2.59829 2.60246 2.61133 2.62142 2.63460 2.64683 2.65036 2.67151 2.68107 2.68622 2.69318 2.70920 2.71372 2.72628 2.72929 2.74636 2.75720 2.76759 2.77409 2.77638 2.78170 2.79217 2.79277 2.81755 2.82033 2.82635 2.83655 2.83683 2.84115 2.85608 2.86125 2.87110 2.87889 2.88285 2.89399 2.89753 2.90488 2.91146 2.91478 2.92283 2.93086 2.93617 2.95275 2.96161 2.96869 2.97628 2.98004 2.98666 3.00147 3.02904 3.05360 3.05687 3.07141 3.07965 3.09156 3.10371 3.11647 3.12727 3.15821 3.16886 3.18673 3.20386 3.21178 3.22588 3.24447 3.26118 3.28063 3.30074 3.31034 3.34380 3.35371 3.36383 3.36820 3.40679 3.42751 3.44514 3.47153 3.49481 3.53643 3.57162 3.57861 3.58898 3.66588 3.68826 3.69620 3.72322 3.74274 3.76801 3.77912 3.79132 3.80897 3.83280 3.83448 3.83675 3.84475 3.85453 3.85871 3.85900 3.86352 3.87272 3.89981 3.93123 3.96580 4.03116 4.10108 4.12909 4.14008 4.15168 4.17835 4.23888 4.27563 4.28124 4.30675 4.31221 4.40503 4.48570 4.56340 4.59756 4.94071 5.03015 5.07629 5.08581 5.11336 5.12759 5.22981 5.24935 5.28759 5.40756 5.65871 5.76725 5.82021 5.89642 23.66630 23.70147 23.80309 23.82585 23.84252 23.87352 23.87902 23.88814 23.89777 23.93492 23.94175 23.95713 23.95909 23.97815 23.99658 24.01069 24.02261 24.20014 24.25005 35.55157 49.91844 50.00912 50.03046 50.06907 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 -0.007805 -0.349737 -0.366771 -0.343645 0.138967 0.617684 0.407286 -0.410475 -0.902080 -0.467324 -0.287032 -0.010981 0.110900 -0.135377 -0.600124 -0.760074 0.516132 0.597073 -0.655540 -0.542093 -0.271255 -0.445034 -0.041393 -0.084361 0.180215 0.190157 0.162836 0.159739 0.174329 0.164441 0.160332 0.148424 0.129844 0.221158 0.217639 0.148456 0.157020 0.156973 0.150600 0.159849 0.161596 0.200992 0.190584 0.195827 0.195121 0.165972 0.163029 0.166853 0.171070 -0.00000 2.7492 5.8757 2.6842 7.0205 -115.6006 -164.9820 -143.8942 3.2936 1.2898 6.4080 25.8917 -23.4897 -2.4019 3.2936 1.2898 6.4080 65.7792 84.7254 4.5718 6.9189 42.9099 14.4475 2.0429 -29.3816 -1.5444 27.3120 -8749.2633 -2487.3461 -1666.8145 81.6303 49.7990 -4.0962 9.8038 49.9884 72.0696 -1879.6895 -1806.8571 -650.2791 -32.1620 -18.4693 -15.8728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Tetramethrin_RR CONF207 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1142457 RMSD=4.365e-09 Dipole=1.3153052,-2.1223618,-1.1809152 Quadrupole=17.4569438,-16.4673343,-0.9896095,5.3387914,-5.6396379,4.4972482 PG=C01 [X(C19H25N1O4)] 0 -0.6738949031 1.031238387 1.3009734346 0 -1.6506364056 2.9651870673 0.6489192066 0 2.0924458018 -0.7290791378 2.1495666856 0 1.5196018398 2.7048866801 -0.8130340776 0 1.6373687125 1.2180686665 0.9683736811 0 -2.2304457288 -0.1026189718 -1.1293858384 0 -2.7598336123 -0.6015190826 0.1953040734 0 -2.6206173802 0.907603726 -0.0355500629 0 -0.767451074 -0.3462743154 -1.453887297 0 -3.1176651977 -0.1148020627 -2.3600523378 0 -4.1107480273 -1.1835645576 0.3645685923 0 -1.6258614724 1.7487481141 0.6535025105 0 -4.4345608379 -2.2618223463 1.0962692204 0 0.5307556916 1.6952072142 1.7441433345 0 -5.8624110076 -2.7396662339 1.1788638261 0 -3.4588249073 -3.092975867 1.8878482824 0 3.130882773 -0.2677074954 -0.0085493829 0 2.9644893833 0.7423569656 -0.8765769335 0 4.0196809232 -1.4439911514 -0.2253967936 0 3.6535253032 0.8647846495 -2.1921003106 0 4.4289574085 -1.5165366939 -1.7088920045 0 4.8219681197 -0.1365477049 -2.2629566456 0 2.2641032254 -0.022417516 1.1782204589 0 1.9754677199 1.7009353802 -0.3090204979 0 -1.9887735813 -1.0070263671 0.8381273438 0 -3.5328649149 1.4560181232 -0.2383726362 0 -0.1537635566 -0.4460127844 -0.5602573294 0 -0.6738426604 -1.2719263975 -2.0312188716 0 -0.3634025765 0.4700635443 -2.0616528677 0 -2.7439749101 0.6015682445 -3.0987257602 0 -3.1074299276 -1.1086361636 -2.8205514091 0 -4.1542390368 0.1435078531 -2.1387453999 0 -4.9138887357 -0.6738412851 -0.1617962603 0 0.6763156584 1.4213524177 2.7858717778 0 0.4381710511 2.772083736 1.62981977 0 -6.5414861733 -2.1177789368 0.5903565945 0 -5.9475238008 -3.7735542665 0.8220180617 0 -6.2120086041 -2.740111779 2.2187504295 0 -2.4288290979 -2.7412899173 1.8249502704 0 -3.7465047321 -3.112030549 2.9460201721 0 -3.4807990095 -4.1335756405 1.5418553203 0 4.9041683878 -1.3458864314 0.416991538 0 3.5127322118 -2.3600961275 0.0935395709 0 2.9256762677 0.6718355992 -2.9906696997 0 3.9999453115 1.8923967602 -2.3403846211 0 5.2567366019 -2.2203634268 -1.8268593384 0 3.5871474157 -1.9099914506 -2.2906174803 0 5.1637064731 -0.2284297105 -3.2970371269 0 5.6634561883 0.2566496307 -1.6807424786 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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.6739,1.0312,1.301;-1.6506,2.9652,.6489;2.0924,-.7291,2.1496;1.5196,2.7049,-.813;1.6374,1.2181,.9684;-2.2304,-.1026,-1.1294;-2.7598,-.6015,.1953;-2.6206,.9076,-.0355;-.7675,-.3463,-1.4539;-3.1177,-.1148,-2.3601;-4.1107,-1.1836,.3646;-1.6259,1.7487,.6535;-4.4346,-2.2618,1.0963;.5308,1.6952,1.7441;-5.8624,-2.7397,1.1789;-3.4588,-3.093,1.8878;3.1309,-.2677,-.0085;2.9645,.7424,-.8766;4.0197,-1.444,-.2254;3.6535,.8648,-2.1921;4.429,-1.5165,-1.7089;4.822,-.1365,-2.263;2.2641,-.0224,1.1782;1.9755,1.7009,-.309;-1.9888,-1.007,.8381;-3.5329,1.456,-.2384;-.1538,-.446,-.5603;-.6738,-1.2719,-2.0312;-.3634,.4701,-2.0617;-2.744,.6016,-3.0987;-3.1074,-1.1086,-2.8206;-4.1542,.1435,-2.1387;-4.9139,-.6738,-.1618;.6763,1.4214,2.7859;.4382,2.7721,1.6298;-6.5415,-2.1178,.5904;-5.9475,-3.7736,.822;-6.212,-2.7401,2.2188;-2.4288,-2.7413,1.825;-3.7465,-3.112,2.946;-3.4808,-4.1336,1.5419;4.9042,-1.3459,.417;3.5127,-2.3601,.0935;2.9257,.6718,-2.9907;3.9999,1.8924,-2.3404;5.2567,-2.2204,-1.8269;3.5871,-1.91,-2.2906;5.1637,-.2284,-3.297;5.6635,.2566,-1.6807; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tetramethrin_RR CONF207 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 2132.7224324919 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 -0.0533205794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.262599 0.000000 3.386956 5.469023 0.000000 3.475853 3.500782 4.571354 0.000000 2.342534 3.737038 2.322433 2.323340 0.000000 3.100827 3.593046 5.461810 4.695213 4.593996 0.000000 2.870460 3.762642 5.232593 5.501148 4.821195 1.511276 0.000000 2.364595 2.375502 5.446690 4.579970 4.385738 1.539240 1.533012 0.000000 3.081485 4.020894 4.616322 3.866638 3.754687 1.518230 2.598956 2.649173 0.000000 4.548465 4.548892 6.918039 5.643417 5.955276 1.517184 2.625792 2.587601 2.529470 0.000000 4.194540 4.831681 6.470888 6.943172 6.258855 2.633606 1.480675 2.598763 3.896854 3.090635 0.000000 1.356569 1.216700 4.712074 3.599843 3.321059 2.640412 2.649452 1.473722 3.093070 3.844452 3.854426 0.000000 5.002875 5.939022 6.786793 7.985342 6.999595 3.804448 2.524491 3.823175 4.860074 4.276689 1.342714 4.916250 0.000000 1.445143 2.751515 2.912114 2.921716 1.433203 4.371908 4.301376 3.703887 4.010036 5.782001 5.633304 2.417305 6.382178 0.000000 6.415242 7.110924 8.262232 9.386423 8.482610 5.047099 3.894233 5.028579 6.214364 5.191095 2.480494 6.194370 1.507950 7.801296 0.000000 5.010928 6.442502 6.039297 8.105227 6.738080 4.422087 3.092030 4.517376 5.094611 5.199093 2.528089 5.322185 1.506477 6.234108 2.530753 0.000000 4.228291 5.809199 2.438992 3.475592 2.322174 5.479724 5.903687 5.870421 4.158387 6.678121 7.308846 5.208745 7.901459 3.699409 9.402120 7.416381 0.000000 4.250061 5.344857 3.476080 2.437880 2.321937 5.269274 5.976856 5.650491 3.930113 6.318863 7.436975 4.942195 8.225762 3.701237 9.708939 7.975637 1.342158 0.000000 5.521433 7.235868 3.140985 4.879436 3.766572 6.456048 6.844601 7.046957 5.062687 7.567378 8.155964 6.545090 8.595921 5.089819 10.065111 7.944369 1.490177 2.513480 0.000000 5.563797 6.373164 4.881336 3.137105 3.765407 6.056926 6.998637 6.634562 4.642914 6.843743 8.427113 6.062241 9.273952 5.092672 10.719539 9.104690 2.514675 1.490088 3.054904 0.000000 6.448996 7.912432 4.578982 5.204549 4.736960 6.832470 7.492792 7.640225 5.332654 7.703271 8.794127 7.273502 9.326647 6.118393 10.758599 8.811289 2.477042 2.817803 1.540626 2.550584 0.000000 6.653558 7.745604 5.222236 4.591476 4.734781 7.143016 7.983919 7.838601 5.651565 7.940257 9.369821 7.323563 10.073953 6.150340 11.522947 9.723229 2.821228 2.478861 2.550436 1.540437 1.538120 0.000000 3.123634 4.952891 1.213404 3.457971 1.405574 5.052964 5.151837 5.118464 4.027803 6.441377 6.530622 4.306296 7.063551 2.504994 8.568762 6.533285 1.489932 2.301654 2.659524 3.751891 3.905689 4.289219 0.000000 3.171703 3.957854 3.458801 1.212337 1.406843 4.649249 5.289491 4.672062 3.609071 5.783047 6.768758 3.728044 7.665948 2.510519 9.130448 7.572275 2.302351 1.489683 3.751848 2.657257 4.281516 3.911109 2.294590 0.000000 2.469343 3.991067 4.295751 5.367805 4.256398 2.178868 1.082678 2.197350 2.679842 3.506966 2.181330 2.785693 2.760983 3.804071 4.257136 2.759375 5.241597 5.525882 6.117479 6.672443 6.923451 7.533967 4.378593 4.936012 0.000000 3.274711 2.570537 6.490071 5.236156 5.314525 2.218006 2.240338 1.083555 3.517563 2.672338 2.768553 2.125510 4.051748 4.527758 5.003910 5.021916 6.886914 6.567513 8.090190 7.470664 8.624913 8.742908 6.147955 5.514227 3.099945 0.000000 2.432486 3.916506 3.531109 3.576621 2.883407 2.180467 2.717840 2.862335 1.088639 3.483343 4.130014 2.908137 4.936240 3.219263 6.393281 4.891121 3.335427 3.351982 4.304153 4.344715 4.844246 5.268098 3.007959 3.034161 2.374337 3.890971 0.000000 4.050688 5.107876 5.042420 4.702150 4.532034 2.145599 3.123813 3.538782 1.094946 2.723846 4.190456 4.151932 4.990398 4.950586 6.275359 5.141151 4.424430 4.316016 5.031875 4.828823 5.118818 5.616647 4.526953 4.338516 3.167391 4.339353 1.765317 0.000000 3.423241 3.902539 5.020309 3.177922 3.707244 2.164010 3.461940 3.064564 1.095008 2.831444 4.760634 3.255903 5.831809 4.096899 7.144397 6.154303 4.119414 3.543080 5.123169 4.038382 5.199782 5.224612 4.200369 3.171290 3.637630 3.787077 1.771252 1.769697 0.000000 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8.966931 8.938126 9.507493 9.974491 7.331000 7.288654 3.109205 2.539565 4.782203 4.672305 5.062104 3.867913 3.243658 2.270122 0.000000 2.044549 3.516347 2.652294 3.912891 2.065974 5.108913 4.755015 4.369683 4.815031 6.575302 5.963579 3.155029 6.522392 1.086914 7.915270 6.187487 4.084925 4.371533 5.334419 5.826985 6.551062 6.715963 2.681433 3.368133 4.097979 5.183093 3.920799 5.681641 5.048214 6.855576 7.221465 7.015625 6.658000 0.000000 2.091739 2.315723 3.907033 2.672367 2.071364 4.795690 4.864799 3.950434 4.548289 6.074303 6.159601 2.502127 7.026265 1.086878 8.383322 7.046423 4.378959 4.096840 5.834752 5.346341 6.742821 6.544580 3.368562 2.696246 4.560538 4.581626 3.937381 5.567207 4.423662 6.098880 6.887458 6.496285 6.612778 1.793779 0.000000 6.697008 7.054104 8.882815 9.497829 8.841066 5.059986 4.093410 4.991784 6.376256 4.943620 2.613852 6.254389 2.171596 8.117062 1.092807 3.483862 9.865910 10.034732 10.614033 10.980711 11.224913 11.882540 9.070531 9.377098 4.692798 4.744536 6.702366 6.482080 7.204082 5.951913 4.944229 4.273215 2.302121 8.333211 8.585270 0.000000 7.150286 7.993988 8.698984 10.020058 9.081207 5.576774 4.540479 5.806632 6.615070 5.614280 3.207967 7.014341 2.156294 8.527941 1.097045 2.791559 9.767204 10.134232 10.289272 11.080579 10.916547 11.778236 9.034862 9.696550 4.829662 5.856913 6.822820 6.496985 7.583288 6.691536 5.332564 5.227367 3.412406 8.644017 9.180143 1.774275 0.000000 6.762847 7.471340 8.544765 9.930636 8.879378 5.832600 4.537116 5.593370 6.990131 6.118223 3.205640 6.605498 2.155933 8.084688 1.097079 2.795359 9.917826 10.291587 10.599116 11.392087 11.408491 12.190689 8.961754 9.651285 4.769216 5.551826 7.048979 7.133659 7.926744 7.174234 6.139600 5.615821 3.409046 8.067740 8.657715 1.774125 1.757503 0.000000 4.193604 5.878139 4.959465 7.225642 5.739705 3.966112 2.709969 4.100325 4.387146 4.988705 2.718101 4.709298 2.187196 5.333683 3.493840 1.090197 6.355370 6.965768 6.889861 8.132374 7.811357 8.721796 5.462064 6.609465 2.043316 4.805579 4.016645 4.484311 5.448345 5.959581 4.970588 5.197113 3.794341 5.281372 6.217319 4.339002 3.801665 3.803620 0.000000 5.414221 6.826559 6.356582 8.700511 7.186580 5.288093 3.852613 5.129800 5.990272 6.126436 3.242768 5.777537 2.148919 6.545915 2.781826 1.096745 8.007379 8.631685 8.553004 9.847628 9.542117 10.459716 6.985573 8.154808 3.458883 5.572528 5.684138 6.131896 7.025209 7.164833 6.138025 6.051415 4.118990 6.335499 7.339393 3.788088 3.129454 2.597297 1.769326 0.000000 5.883200 7.385070 6.559037 8.792843 7.427289 4.994750 3.848170 5.351786 5.538987 5.613136 3.238118 6.231508 2.147480 7.078715 2.783311 1.096833 7.814284 8.435951 8.161755 9.477585 8.943182 9.969392 7.073737 8.199885 3.535065 5.866471 5.393159 5.369814 6.625475 6.670794 5.321678 5.682762 4.114114 7.048858 7.940667 3.786369 2.594709 3.139974 1.767836 1.756654 0.000000 6.127556 7.848860 3.359770 5.420057 4.189256 7.405384 7.703256 7.867999 6.055302 8.577724 9.016530 7.230075 9.408093 5.489656 10.883120 8.669221 2.118513 3.129926 1.097545 3.641227 2.185024 2.941323 3.049751 4.288065 6.914104 8.914242 5.229480 6.092078 6.098250 8.639846 8.644286 9.529157 9.858037 5.580676 6.194656 11.472963 11.127302 11.347228 7.596206 9.184193 8.907537 0.000000 5.521494 7.438243 2.984071 5.518016 4.133471 6.290933 6.515215 6.950720 4.976945 7.417791 7.718493 6.603128 8.010905 5.297373 9.445386 7.235970 2.129395 3.296500 1.094516 3.955228 2.190849 3.494473 2.863625 4.360873 5.714173 8.019559 4.187405 4.819349 5.261091 7.622886 7.340615 8.368607 8.597476 5.439969 6.176759 10.069402 9.592966 9.961502 6.200423 7.835724 7.358826 1.751952 0.000000 5.612868 6.280820 5.392482 3.294304 4.199063 5.536222 6.640548 6.288855 4.127643 6.126863 8.013202 5.929269 8.915296 5.403831 10.307950 8.873308 3.133352 2.115625 3.649699 1.097591 2.948183 2.186086 4.277769 3.025423 6.452138 7.064194 4.079147 4.201820 3.423715 5.671116 6.292646 7.150532 8.442283 6.244184 5.652225 10.499184 10.631640 11.057881 7.969338 9.699481 9.202102 4.426939 4.364584 0.000000 5.987142 6.481967 5.538082 3.024077 4.121210 6.653148 7.638321 7.079119 5.340936 7.395243 9.086344 6.374457 10.010446 5.362605 11.450205 9.917920 3.295266 2.130139 3.950322 1.094524 3.493374 2.190510 4.365804 2.874301 7.373896 7.832759 5.088252 5.652682 4.597774 6.908095 7.729912 8.342062 9.528287 6.127553 5.405794 11.653005 11.876697 12.104951 8.952665 10.630045 10.360775 4.348243 4.923927 1.751198 0.000000 7.451754 8.985055 5.296096 6.265150 5.721535 7.812119 8.424678 8.662891 6.319981 8.651491 9.676109 8.323232 10.122630 7.100609 11.529939 9.514280 3.411506 3.864602 2.167428 3.495973 1.092935 2.172900 4.776748 5.333586 7.814842 9.658994 5.833191 6.009415 6.235342 8.578597 8.496037 9.708327 10.421410 7.451150 7.751886 12.043734 11.617418 12.172478 8.524963 10.229067 9.557884 2.433902 2.597885 3.892700 4.331054 0.000000 6.301336 7.735801 4.831555 5.268311 4.920104 6.201568 6.940899 7.180565 4.701899 6.941328 8.175286 7.016386 8.714505 6.214361 10.100486 8.276760 2.848352 3.069555 2.160874 2.777318 1.096292 2.161169 4.164879 4.423011 6.457189 8.138569 4.373991 4.316301 4.617784 6.858869 6.763162 8.010555 8.850286 6.733612 6.870787 10.532445 10.201535 10.818824 7.336275 9.091189 8.341945 3.063316 2.427414 2.755621 3.825054 1.760378 0.000000 7.536979 8.497354 6.272861 5.296614 5.720240 7.706363 8.667072 8.516077 6.212062 8.334985 10.016743 8.100261 10.750003 7.111829 12.162042 10.461200 3.866273 3.411394 3.495906 2.167176 2.172851 1.092955 5.336485 4.776564 8.298420 9.371400 5.984379 6.063676 5.706400 7.953593 8.331476 9.397025 10.563430 7.736940 7.457056 12.477700 12.369073 12.889506 9.497148 11.255345 10.648592 3.887168 4.331943 2.431690 2.601428 2.477474 2.515168 0.000000 7.046463 8.139991 5.328700 4.890635 4.914420 7.921285 8.672244 8.470908 6.463091 8.815188 10.089231 7.798026 10.771464 6.335922 12.247484 10.352335 3.079790 2.857799 2.777086 2.161281 2.160780 1.096211 4.450522 4.191520 8.154643 9.385693 5.965674 6.528456 6.042654 8.533144 8.949392 9.829024 10.726287 6.795495 6.677637 12.639479 12.542775 12.853532 9.314645 11.013732 10.643149 2.746840 3.823748 3.063287 2.424472 2.514431 3.062244 1.759960 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:-.633,-1.112,-1.2575;-1.0886,-3.2157,-.5601;1.5459,1.1795,-2.4711;2.1874,-2.3692,.3382;1.6928,-.8466,-1.3455;-1.9054,-.3658,1.47;-2.753,.05,.29;-2.2899,-1.4069,.4035;-.4811,.1542,1.5477;-2.5384,-.5582,2.8353;-4.1977,.3577,.394;-1.2966,-2.0185,-.4972;-4.8486,1.3678,-.205;.5741,-1.5143,-1.9428;-6.3318,1.5562,-.0085;-4.21,2.3938,-1.1045;3.0299,.8812,-.5586;3.22,-.1621,.264;3.7035,2.2044,-.4314;4.1485,-.1772,1.4293;4.3558,2.3211,.9594;5.0984,1.0331,1.3539;2.0234,.4978,-1.5881;2.3442,-1.2834,-.1776;-2.2038,.6149,-.4526;-3.0286,-2.1293,.7299;-.0715,.3943,.568;-.461,1.0661,2.1534;.1749,-.5805,2.0263;-1.9068,-1.204,3.4537;-2.6331,.4069,3.3447;-3.5297,-1.0108,2.7837;-4.7793,-.3129,1.0216;.472,-1.1925,-2.9759;.7102,-2.5907,-1.8777;-6.7611,.7986,.6519;-6.545,2.5441,.4181;-6.8593,1.5122,-.9695;-3.1382,2.2511,-1.2434;-4.6847,2.3808,-2.0931;-4.3656,3.4011,-.6992;4.4578,2.2981,-1.2231;2.9822,3.0096,-.6023;3.5558,-.1508,2.3528;4.7049,-1.1194,1.4539;5.0422,3.1715,.9722;3.5755,2.5267,1.7014;5.5997,1.1662,2.3159;5.8783,.8278,.6114; 0.3780311 0.1296518 0.1222572 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= 1.33D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 6.22D-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= 700 700 700 700 700 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11424568394 -1095.11424568 1 1.090400361872e+03 -6.817103942780e+03 2.498918764360e+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 3.0142 411.33 0.0002 0.000 89 90 0.70649 -1095.00347578 2 Singlet-A 3.7602 329.72 0.0000 0.000 86 90 0.66972 87 90 0.18520 3 Singlet-A 3.7887 327.25 0.0175 0.000 84 90 -0.12305 87 90 0.10571 88 90 0.68305 4 Singlet-A 4.3218 286.88 0.0000 0.000 83 90 0.26407 84 90 -0.34600 86 90 -0.14243 87 90 0.50758 88 90 -0.12079 5 Singlet-A 4.4374 279.41 0.0055 0.000 83 90 -0.35840 84 90 0.37489 86 90 -0.12699 87 90 0.43819 6 Singlet-A 4.7701 259.92 0.0066 0.000 83 90 0.12454 85 90 0.68741 7 Singlet-A 4.9302 251.48 0.1001 0.000 85 91 -0.10785 89 91 0.68613 8 Singlet-A 5.3119 233.41 0.2206 0.000 81 90 0.15410 82 90 -0.10731 83 90 0.50816 84 90 0.40089 9 Singlet-A 5.4348 228.13 0.0352 0.000 79 90 -0.27225 81 90 0.54579 82 90 -0.26853 83 90 -0.11222 84 90 -0.15088 10 Singlet-A 5.5311 224.16 0.0053 0.000 77 90 0.21384 78 90 0.20715 79 90 -0.33479 80 90 0.18780 82 90 0.49485 PT41634.900S 2024-10-10T15:55:30.000 -19.17473 -19.13943 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0.07582 0.08035 0.08411 0.08640 0.08964 0.09450 0.09572 0.09752 0.09861 0.10458 0.10557 0.11038 0.11678 0.12067 0.12104 0.12412 0.12747 0.12926 0.13206 0.13363 0.13698 0.14271 0.14391 0.14606 0.14994 0.15264 0.15778 0.15921 0.16130 0.16612 0.16792 0.16971 0.17054 0.17334 0.17691 0.17947 0.18176 0.18314 0.18452 0.19001 0.19090 0.19373 0.19508 0.19787 0.20167 0.20654 0.20729 0.21107 0.21366 0.21515 0.21668 0.22151 0.22193 0.22627 0.22748 0.22969 0.22987 0.23338 0.23586 0.23657 0.24014 0.24096 0.24275 0.24437 0.24713 0.24785 0.25279 0.25516 0.25729 0.26183 0.26357 0.26489 0.26933 0.27107 0.27415 0.27474 0.27994 0.28120 0.28384 0.28728 0.28762 0.29036 0.29545 0.29752 0.29967 0.30393 0.30796 0.31063 0.31380 0.31911 0.32313 0.32439 0.32773 0.33031 0.33454 0.33861 0.33938 0.34217 0.34821 0.35068 0.35271 0.35593 0.35892 0.36545 0.37155 0.37870 0.38478 0.38826 0.39123 0.39517 0.39651 0.40149 0.40215 0.40889 0.41685 0.41864 0.42535 0.43246 0.43686 0.43901 0.44150 0.45032 0.45693 0.46188 0.46337 0.46999 0.47807 0.47876 0.48223 0.49100 0.49789 0.51187 0.51550 0.51906 0.52757 0.53745 0.54753 0.55109 0.56207 0.56524 0.56819 0.57951 0.58396 0.58688 0.59293 0.59825 0.60600 0.60927 0.61707 0.62389 0.62618 0.63244 0.63483 0.63722 0.63877 0.64588 0.65481 0.65568 0.66019 0.66327 0.67009 0.67523 0.67992 0.68197 0.68255 0.68569 0.69390 0.69634 0.69946 0.70270 0.70847 0.71063 0.71279 0.71621 0.72050 0.72511 0.72901 0.73273 0.73595 0.73822 0.74268 0.74561 0.75425 0.75818 0.76179 0.76793 0.76874 0.77381 0.77736 0.77863 0.78308 0.78699 0.79378 0.79518 0.80864 0.81287 0.82154 0.82363 0.83063 0.84265 0.85394 0.86980 0.87504 0.87707 0.88746 0.89022 0.91521 0.92140 0.92625 0.94504 0.94691 0.95724 0.96319 0.96840 0.98033 0.99191 0.99762 1.00575 1.01144 1.02671 1.02814 1.04263 1.04643 1.04958 1.07287 1.07997 1.08456 1.09460 1.09650 1.10010 1.11745 1.12875 1.14116 1.15024 1.15632 1.16258 1.17084 1.18196 1.19930 1.20519 1.21441 1.22362 1.22711 1.22931 1.23740 1.25008 1.25700 1.27291 1.27859 1.28732 1.30152 1.30634 1.31811 1.32767 1.33112 1.35280 1.35780 1.37964 1.38030 1.38446 1.39329 1.40206 1.40863 1.41478 1.41883 1.42724 1.43773 1.45699 1.46403 1.46901 1.47097 1.47482 1.48318 1.49108 1.50428 1.50608 1.51594 1.52183 1.53305 1.53570 1.54433 1.55773 1.56747 1.57487 1.57759 1.58281 1.59081 1.59214 1.59410 1.60096 1.60335 1.61056 1.61753 1.62688 1.62930 1.63458 1.64078 1.64568 1.65460 1.65864 1.66243 1.67388 1.67665 1.68525 1.68789 1.70299 1.70618 1.71052 1.71689 1.72040 1.72379 1.72871 1.73238 1.74587 1.75080 1.75695 1.75825 1.76345 1.77434 1.77853 1.78605 1.79035 1.79781 1.80693 1.80750 1.81694 1.82922 1.83664 1.84048 1.84844 1.85464 1.86456 1.87057 1.88869 1.88936 1.91090 1.91844 1.92528 1.92743 1.93499 1.94063 1.95393 1.96091 1.97879 1.99123 2.00348 2.00586 2.01540 2.02673 2.03599 2.04635 2.04985 2.05366 2.05892 2.08224 2.08524 2.10155 2.10859 2.11116 2.12105 2.14696 2.16074 2.17153 2.18604 2.19114 2.19761 2.19798 2.21581 2.22557 2.22919 2.24309 2.24654 2.25455 2.26408 2.28923 2.29075 2.30425 2.31763 2.32640 2.33693 2.34595 2.34936 2.36110 2.38503 2.41137 2.42851 2.43216 2.43915 2.45512 2.45664 2.47560 2.48785 2.50832 2.51122 2.51634 2.51841 2.52125 2.53015 2.53147 2.54080 2.54928 2.55646 2.55950 2.56035 2.56526 2.57581 2.58400 2.59293 2.59829 2.60246 2.61133 2.62142 2.63460 2.64683 2.65036 2.67151 2.68107 2.68622 2.69318 2.70920 2.71372 2.72628 2.72929 2.74636 2.75720 2.76759 2.77409 2.77638 2.78170 2.79217 2.79277 2.81755 2.82033 2.82635 2.83655 2.83683 2.84115 2.85608 2.86125 2.87110 2.87889 2.88285 2.89399 2.89753 2.90488 2.91146 2.91478 2.92283 2.93086 2.93617 2.95275 2.96161 2.96869 2.97628 2.98004 2.98666 3.00147 3.02904 3.05360 3.05687 3.07141 3.07965 3.09156 3.10371 3.11647 3.12727 3.15821 3.16886 3.18673 3.20386 3.21178 3.22588 3.24447 3.26118 3.28063 3.30074 3.31034 3.34380 3.35371 3.36383 3.36820 3.40679 3.42751 3.44514 3.47153 3.49481 3.53643 3.57162 3.57861 3.58898 3.66588 3.68826 3.69620 3.72322 3.74274 3.76801 3.77912 3.79132 3.80897 3.83280 3.83448 3.83675 3.84475 3.85453 3.85871 3.85900 3.86352 3.87272 3.89981 3.93123 3.96580 4.03116 4.10108 4.12909 4.14008 4.15168 4.17835 4.23888 4.27563 4.28124 4.30675 4.31221 4.40503 4.48570 4.56340 4.59756 4.94071 5.03015 5.07629 5.08581 5.11336 5.12759 5.22981 5.24935 5.28759 5.40756 5.65871 5.76725 5.82021 5.89642 23.66630 23.70147 23.80309 23.82585 23.84252 23.87352 23.87902 23.88814 23.89777 23.93492 23.94175 23.95713 23.95909 23.97815 23.99658 24.01069 24.02261 24.20014 24.25005 35.55157 49.91844 50.00912 50.03046 50.06907 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 -0.007805 -0.349737 -0.366771 -0.343645 0.138967 0.617684 0.407286 -0.410475 -0.902080 -0.467324 -0.287032 -0.010981 0.110900 -0.135377 -0.600124 -0.760074 0.516132 0.597073 -0.655540 -0.542093 -0.271255 -0.445034 -0.041393 -0.084361 0.180215 0.190157 0.162836 0.159739 0.174329 0.164441 0.160332 0.148424 0.129844 0.221158 0.217639 0.148456 0.157020 0.156973 0.150600 0.159849 0.161596 0.200992 0.190584 0.195827 0.195121 0.165972 0.163029 0.166853 0.171070 -0.00000 2.7492 5.8757 2.6842 7.0205 -115.6006 -164.9820 -143.8942 3.2936 1.2898 6.4080 25.8917 -23.4897 -2.4019 3.2936 1.2898 6.4080 65.7792 84.7254 4.5718 6.9189 42.9099 14.4475 2.0429 -29.3816 -1.5444 27.3120 -8749.2633 -2487.3461 -1666.8145 81.6303 49.7990 -4.0962 9.8038 49.9884 72.0696 -1879.6895 -1806.8571 -650.2791 -32.1620 -18.4693 -15.8728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Tetramethrin_RR CONF207 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1142457 RMSD=4.035e-09 PG=C01 [X(C19H25N1O4)] 0 -0.6738949031 1.031238387 1.3009734346 0 -1.6506364056 2.9651870673 0.6489192066 0 2.0924458018 -0.7290791378 2.1495666856 0 1.5196018398 2.7048866801 -0.8130340776 0 1.6373687125 1.2180686665 0.9683736811 0 -2.2304457288 -0.1026189718 -1.1293858384 0 -2.7598336123 -0.6015190826 0.1953040734 0 -2.6206173802 0.907603726 -0.0355500629 0 -0.767451074 -0.3462743154 -1.453887297 0 -3.1176651977 -0.1148020627 -2.3600523378 0 -4.1107480273 -1.1835645576 0.3645685923 0 -1.6258614724 1.7487481141 0.6535025105 0 -4.4345608379 -2.2618223463 1.0962692204 0 0.5307556916 1.6952072142 1.7441433345 0 -5.8624110076 -2.7396662339 1.1788638261 0 -3.4588249073 -3.092975867 1.8878482824 0 3.130882773 -0.2677074954 -0.0085493829 0 2.9644893833 0.7423569656 -0.8765769335 0 4.0196809232 -1.4439911514 -0.2253967936 0 3.6535253032 0.8647846495 -2.1921003106 0 4.4289574085 -1.5165366939 -1.7088920045 0 4.8219681197 -0.1365477049 -2.2629566456 0 2.2641032254 -0.022417516 1.1782204589 0 1.9754677199 1.7009353802 -0.3090204979 0 -1.9887735813 -1.0070263671 0.8381273438 0 -3.5328649149 1.4560181232 -0.2383726362 0 -0.1537635566 -0.4460127844 -0.5602573294 0 -0.6738426604 -1.2719263975 -2.0312188716 0 -0.3634025765 0.4700635443 -2.0616528677 0 -2.7439749101 0.6015682445 -3.0987257602 0 -3.1074299276 -1.1086361636 -2.8205514091 0 -4.1542390368 0.1435078531 -2.1387453999 0 -4.9138887357 -0.6738412851 -0.1617962603 0 0.6763156584 1.4213524177 2.7858717778 0 0.4381710511 2.772083736 1.62981977 0 -6.5414861733 -2.1177789368 0.5903565945 0 -5.9475238008 -3.7735542665 0.8220180617 0 -6.2120086041 -2.740111779 2.2187504295 0 -2.4288290979 -2.7412899173 1.8249502704 0 -3.7465047321 -3.112030549 2.9460201721 0 -3.4807990095 -4.1335756405 1.5418553203 0 4.9041683878 -1.3458864314 0.416991538 0 3.5127322118 -2.3600961275 0.0935395709 0 2.9256762677 0.6718355992 -2.9906696997 0 3.9999453115 1.8923967602 -2.3403846211 0 5.2567366019 -2.2203634268 -1.8268593384 0 3.5871474157 -1.9099914506 -2.2906174803 0 5.1637064731 -0.2284297105 -3.2970371269 0 5.6634561883 0.2566496307 -1.6807424786 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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.6739,1.0312,1.301;-1.6506,2.9652,.6489;2.0924,-.7291,2.1496;1.5196,2.7049,-.813;1.6374,1.2181,.9684;-2.2304,-.1026,-1.1294;-2.7598,-.6015,.1953;-2.6206,.9076,-.0355;-.7675,-.3463,-1.4539;-3.1177,-.1148,-2.3601;-4.1107,-1.1836,.3646;-1.6259,1.7487,.6535;-4.4346,-2.2618,1.0963;.5308,1.6952,1.7441;-5.8624,-2.7397,1.1789;-3.4588,-3.093,1.8878;3.1309,-.2677,-.0085;2.9645,.7424,-.8766;4.0197,-1.444,-.2254;3.6535,.8648,-2.1921;4.429,-1.5165,-1.7089;4.822,-.1365,-2.263;2.2641,-.0224,1.1782;1.9755,1.7009,-.309;-1.9888,-1.007,.8381;-3.5329,1.456,-.2384;-.1538,-.446,-.5603;-.6738,-1.2719,-2.0312;-.3634,.4701,-2.0617;-2.744,.6016,-3.0987;-3.1074,-1.1086,-2.8206;-4.1542,.1435,-2.1387;-4.9139,-.6738,-.1618;.6763,1.4214,2.7859;.4382,2.7721,1.6298;-6.5415,-2.1178,.5904;-5.9475,-3.7736,.822;-6.212,-2.7401,2.2188;-2.4288,-2.7413,1.825;-3.7465,-3.112,2.946;-3.4808,-4.1336,1.5419;4.9042,-1.3459,.417;3.5127,-2.3601,.0935;2.9257,.6718,-2.9907;3.9999,1.8924,-2.3404;5.2567,-2.2204,-1.8269;3.5871,-1.91,-2.2906;5.1637,-.2284,-3.297;5.6635,.2566,-1.6807; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetramethrin_RR CONF207 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 2132.7224324919 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 -0.0533205794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.262599 0.000000 3.386956 5.469023 0.000000 3.475853 3.500782 4.571354 0.000000 2.342534 3.737038 2.322433 2.323340 0.000000 3.100827 3.593046 5.461810 4.695213 4.593996 0.000000 2.870460 3.762642 5.232593 5.501148 4.821195 1.511276 0.000000 2.364595 2.375502 5.446690 4.579970 4.385738 1.539240 1.533012 0.000000 3.081485 4.020894 4.616322 3.866638 3.754687 1.518230 2.598956 2.649173 0.000000 4.548465 4.548892 6.918039 5.643417 5.955276 1.517184 2.625792 2.587601 2.529470 0.000000 4.194540 4.831681 6.470888 6.943172 6.258855 2.633606 1.480675 2.598763 3.896854 3.090635 0.000000 1.356569 1.216700 4.712074 3.599843 3.321059 2.640412 2.649452 1.473722 3.093070 3.844452 3.854426 0.000000 5.002875 5.939022 6.786793 7.985342 6.999595 3.804448 2.524491 3.823175 4.860074 4.276689 1.342714 4.916250 0.000000 1.445143 2.751515 2.912114 2.921716 1.433203 4.371908 4.301376 3.703887 4.010036 5.782001 5.633304 2.417305 6.382178 0.000000 6.415242 7.110924 8.262232 9.386423 8.482610 5.047099 3.894233 5.028579 6.214364 5.191095 2.480494 6.194370 1.507950 7.801296 0.000000 5.010928 6.442502 6.039297 8.105227 6.738080 4.422087 3.092030 4.517376 5.094611 5.199093 2.528089 5.322185 1.506477 6.234108 2.530753 0.000000 4.228291 5.809199 2.438992 3.475592 2.322174 5.479724 5.903687 5.870421 4.158387 6.678121 7.308846 5.208745 7.901459 3.699409 9.402120 7.416381 0.000000 4.250061 5.344857 3.476080 2.437880 2.321937 5.269274 5.976856 5.650491 3.930113 6.318863 7.436975 4.942195 8.225762 3.701237 9.708939 7.975637 1.342158 0.000000 5.521433 7.235868 3.140985 4.879436 3.766572 6.456048 6.844601 7.046957 5.062687 7.567378 8.155964 6.545090 8.595921 5.089819 10.065111 7.944369 1.490177 2.513480 0.000000 5.563797 6.373164 4.881336 3.137105 3.765407 6.056926 6.998637 6.634562 4.642914 6.843743 8.427113 6.062241 9.273952 5.092672 10.719539 9.104690 2.514675 1.490088 3.054904 0.000000 6.448996 7.912432 4.578982 5.204549 4.736960 6.832470 7.492792 7.640225 5.332654 7.703271 8.794127 7.273502 9.326647 6.118393 10.758599 8.811289 2.477042 2.817803 1.540626 2.550584 0.000000 6.653558 7.745604 5.222236 4.591476 4.734781 7.143016 7.983919 7.838601 5.651565 7.940257 9.369821 7.323563 10.073953 6.150340 11.522947 9.723229 2.821228 2.478861 2.550436 1.540437 1.538120 0.000000 3.123634 4.952891 1.213404 3.457971 1.405574 5.052964 5.151837 5.118464 4.027803 6.441377 6.530622 4.306296 7.063551 2.504994 8.568762 6.533285 1.489932 2.301654 2.659524 3.751891 3.905689 4.289219 0.000000 3.171703 3.957854 3.458801 1.212337 1.406843 4.649249 5.289491 4.672062 3.609071 5.783047 6.768758 3.728044 7.665948 2.510519 9.130448 7.572275 2.302351 1.489683 3.751848 2.657257 4.281516 3.911109 2.294590 0.000000 2.469343 3.991067 4.295751 5.367805 4.256398 2.178868 1.082678 2.197350 2.679842 3.506966 2.181330 2.785693 2.760983 3.804071 4.257136 2.759375 5.241597 5.525882 6.117479 6.672443 6.923451 7.533967 4.378593 4.936012 0.000000 3.274711 2.570537 6.490071 5.236156 5.314525 2.218006 2.240338 1.083555 3.517563 2.672338 2.768553 2.125510 4.051748 4.527758 5.003910 5.021916 6.886914 6.567513 8.090190 7.470664 8.624913 8.742908 6.147955 5.514227 3.099945 0.000000 2.432486 3.916506 3.531109 3.576621 2.883407 2.180467 2.717840 2.862335 1.088639 3.483343 4.130014 2.908137 4.936240 3.219263 6.393281 4.891121 3.335427 3.351982 4.304153 4.344715 4.844246 5.268098 3.007959 3.034161 2.374337 3.890971 0.000000 4.050688 5.107876 5.042420 4.702150 4.532034 2.145599 3.123813 3.538782 1.094946 2.723846 4.190456 4.151932 4.990398 4.950586 6.275359 5.141151 4.424430 4.316016 5.031875 4.828823 5.118818 5.616647 4.526953 4.338516 3.167391 4.339353 1.765317 0.000000 3.423241 3.902539 5.020309 3.177922 3.707244 2.164010 3.461940 3.064564 1.095008 2.831444 4.760634 3.255903 5.831809 4.096899 7.144397 6.154303 4.119414 3.543080 5.123169 4.038382 5.199782 5.224612 4.200369 3.171290 3.637630 3.787077 1.771252 1.769697 0.000000 4.881311 4.563653 7.259901 5.275076 6.009787 2.153576 3.506894 3.080896 2.740537 1.094746 4.129065 4.079879 5.353043 5.947545 6.259893 6.247126 6.694683 6.127343 7.628065 6.466781 7.607165 7.647668 6.615321 5.591440 4.319342 3.087726 3.774976 2.989147 2.599988 0.000000 5.242912 5.545765 7.203114 6.323172 6.502509 2.154347 3.077885 3.472527 2.815043 1.095386 3.340247 4.735899 4.293320 6.475675 5.123036 5.121534 6.894277 6.638781 7.592299 7.071058 7.628847 8.008197 6.784056 6.327506 3.827224 3.664163 3.777849 2.563602 3.255442 1.770390 0.000000 4.973181 4.690520 7.627064 6.364797 6.659699 2.186405 2.819081 2.712797 3.489878 1.090957 2.833654 4.094647 4.040979 6.279631 4.715620 5.212666 7.601305 7.254515 8.543654 7.841191 8.752816 8.981434 7.226681 6.583827 3.856779 2.391695 4.340848 3.758746 3.805657 1.766416 1.768766 0.000000 4.798389 4.954655 7.377952 7.295870 6.911988 2.909191 2.184652 2.788548 4.355427 2.893315 1.087158 4.164706 2.081866 6.236117 2.639071 3.488619 8.056474 8.036502 8.966931 8.938126 9.507493 9.974491 7.331000 7.288654 3.109205 2.539565 4.782203 4.672305 5.062104 3.867913 3.243658 2.270122 0.000000 2.044549 3.516347 2.652294 3.912891 2.065974 5.108913 4.755015 4.369683 4.815031 6.575302 5.963579 3.155029 6.522392 1.086914 7.915270 6.187487 4.084925 4.371533 5.334419 5.826985 6.551062 6.715963 2.681433 3.368133 4.097979 5.183093 3.920799 5.681641 5.048214 6.855576 7.221465 7.015625 6.658000 0.000000 2.091739 2.315723 3.907033 2.672367 2.071364 4.795690 4.864799 3.950434 4.548289 6.074303 6.159601 2.502127 7.026265 1.086878 8.383322 7.046423 4.378959 4.096840 5.834752 5.346341 6.742821 6.544580 3.368562 2.696246 4.560538 4.581626 3.937381 5.567207 4.423662 6.098880 6.887458 6.496285 6.612778 1.793779 0.000000 6.697008 7.054104 8.882815 9.497829 8.841066 5.059986 4.093410 4.991784 6.376256 4.943620 2.613852 6.254389 2.171596 8.117062 1.092807 3.483862 9.865910 10.034732 10.614033 10.980711 11.224913 11.882540 9.070531 9.377098 4.692798 4.744536 6.702366 6.482080 7.204082 5.951913 4.944229 4.273215 2.302121 8.333211 8.585270 0.000000 7.150286 7.993988 8.698984 10.020058 9.081207 5.576774 4.540479 5.806632 6.615070 5.614280 3.207967 7.014341 2.156294 8.527941 1.097045 2.791559 9.767204 10.134232 10.289272 11.080579 10.916547 11.778236 9.034862 9.696550 4.829662 5.856913 6.822820 6.496985 7.583288 6.691536 5.332564 5.227367 3.412406 8.644017 9.180143 1.774275 0.000000 6.762847 7.471340 8.544765 9.930636 8.879378 5.832600 4.537116 5.593370 6.990131 6.118223 3.205640 6.605498 2.155933 8.084688 1.097079 2.795359 9.917826 10.291587 10.599116 11.392087 11.408491 12.190689 8.961754 9.651285 4.769216 5.551826 7.048979 7.133659 7.926744 7.174234 6.139600 5.615821 3.409046 8.067740 8.657715 1.774125 1.757503 0.000000 4.193604 5.878139 4.959465 7.225642 5.739705 3.966112 2.709969 4.100325 4.387146 4.988705 2.718101 4.709298 2.187196 5.333683 3.493840 1.090197 6.355370 6.965768 6.889861 8.132374 7.811357 8.721796 5.462064 6.609465 2.043316 4.805579 4.016645 4.484311 5.448345 5.959581 4.970588 5.197113 3.794341 5.281372 6.217319 4.339002 3.801665 3.803620 0.000000 5.414221 6.826559 6.356582 8.700511 7.186580 5.288093 3.852613 5.129800 5.990272 6.126436 3.242768 5.777537 2.148919 6.545915 2.781826 1.096745 8.007379 8.631685 8.553004 9.847628 9.542117 10.459716 6.985573 8.154808 3.458883 5.572528 5.684138 6.131896 7.025209 7.164833 6.138025 6.051415 4.118990 6.335499 7.339393 3.788088 3.129454 2.597297 1.769326 0.000000 5.883200 7.385070 6.559037 8.792843 7.427289 4.994750 3.848170 5.351786 5.538987 5.613136 3.238118 6.231508 2.147480 7.078715 2.783311 1.096833 7.814284 8.435951 8.161755 9.477585 8.943182 9.969392 7.073737 8.199885 3.535065 5.866471 5.393159 5.369814 6.625475 6.670794 5.321678 5.682762 4.114114 7.048858 7.940667 3.786369 2.594709 3.139974 1.767836 1.756654 0.000000 6.127556 7.848860 3.359770 5.420057 4.189256 7.405384 7.703256 7.867999 6.055302 8.577724 9.016530 7.230075 9.408093 5.489656 10.883120 8.669221 2.118513 3.129926 1.097545 3.641227 2.185024 2.941323 3.049751 4.288065 6.914104 8.914242 5.229480 6.092078 6.098250 8.639846 8.644286 9.529157 9.858037 5.580676 6.194656 11.472963 11.127302 11.347228 7.596206 9.184193 8.907537 0.000000 5.521494 7.438243 2.984071 5.518016 4.133471 6.290933 6.515215 6.950720 4.976945 7.417791 7.718493 6.603128 8.010905 5.297373 9.445386 7.235970 2.129395 3.296500 1.094516 3.955228 2.190849 3.494473 2.863625 4.360873 5.714173 8.019559 4.187405 4.819349 5.261091 7.622886 7.340615 8.368607 8.597476 5.439969 6.176759 10.069402 9.592966 9.961502 6.200423 7.835724 7.358826 1.751952 0.000000 5.612868 6.280820 5.392482 3.294304 4.199063 5.536222 6.640548 6.288855 4.127643 6.126863 8.013202 5.929269 8.915296 5.403831 10.307950 8.873308 3.133352 2.115625 3.649699 1.097591 2.948183 2.186086 4.277769 3.025423 6.452138 7.064194 4.079147 4.201820 3.423715 5.671116 6.292646 7.150532 8.442283 6.244184 5.652225 10.499184 10.631640 11.057881 7.969338 9.699481 9.202102 4.426939 4.364584 0.000000 5.987142 6.481967 5.538082 3.024077 4.121210 6.653148 7.638321 7.079119 5.340936 7.395243 9.086344 6.374457 10.010446 5.362605 11.450205 9.917920 3.295266 2.130139 3.950322 1.094524 3.493374 2.190510 4.365804 2.874301 7.373896 7.832759 5.088252 5.652682 4.597774 6.908095 7.729912 8.342062 9.528287 6.127553 5.405794 11.653005 11.876697 12.104951 8.952665 10.630045 10.360775 4.348243 4.923927 1.751198 0.000000 7.451754 8.985055 5.296096 6.265150 5.721535 7.812119 8.424678 8.662891 6.319981 8.651491 9.676109 8.323232 10.122630 7.100609 11.529939 9.514280 3.411506 3.864602 2.167428 3.495973 1.092935 2.172900 4.776748 5.333586 7.814842 9.658994 5.833191 6.009415 6.235342 8.578597 8.496037 9.708327 10.421410 7.451150 7.751886 12.043734 11.617418 12.172478 8.524963 10.229067 9.557884 2.433902 2.597885 3.892700 4.331054 0.000000 6.301336 7.735801 4.831555 5.268311 4.920104 6.201568 6.940899 7.180565 4.701899 6.941328 8.175286 7.016386 8.714505 6.214361 10.100486 8.276760 2.848352 3.069555 2.160874 2.777318 1.096292 2.161169 4.164879 4.423011 6.457189 8.138569 4.373991 4.316301 4.617784 6.858869 6.763162 8.010555 8.850286 6.733612 6.870787 10.532445 10.201535 10.818824 7.336275 9.091189 8.341945 3.063316 2.427414 2.755621 3.825054 1.760378 0.000000 7.536979 8.497354 6.272861 5.296614 5.720240 7.706363 8.667072 8.516077 6.212062 8.334985 10.016743 8.100261 10.750003 7.111829 12.162042 10.461200 3.866273 3.411394 3.495906 2.167176 2.172851 1.092955 5.336485 4.776564 8.298420 9.371400 5.984379 6.063676 5.706400 7.953593 8.331476 9.397025 10.563430 7.736940 7.457056 12.477700 12.369073 12.889506 9.497148 11.255345 10.648592 3.887168 4.331943 2.431690 2.601428 2.477474 2.515168 0.000000 7.046463 8.139991 5.328700 4.890635 4.914420 7.921285 8.672244 8.470908 6.463091 8.815188 10.089231 7.798026 10.771464 6.335922 12.247484 10.352335 3.079790 2.857799 2.777086 2.161281 2.160780 1.096211 4.450522 4.191520 8.154643 9.385693 5.965674 6.528456 6.042654 8.533144 8.949392 9.829024 10.726287 6.795495 6.677637 12.639479 12.542775 12.853532 9.314645 11.013732 10.643149 2.746840 3.823748 3.063287 2.424472 2.514431 3.062244 1.759960 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:-.633,-1.112,-1.2575;-1.0886,-3.2157,-.5601;1.5459,1.1795,-2.4711;2.1874,-2.3692,.3382;1.6928,-.8466,-1.3455;-1.9054,-.3658,1.47;-2.753,.05,.29;-2.2899,-1.4069,.4035;-.4811,.1542,1.5477;-2.5384,-.5582,2.8353;-4.1977,.3577,.394;-1.2966,-2.0185,-.4972;-4.8486,1.3678,-.205;.5741,-1.5143,-1.9428;-6.3318,1.5562,-.0085;-4.21,2.3938,-1.1045;3.0299,.8812,-.5586;3.22,-.1621,.264;3.7035,2.2044,-.4314;4.1485,-.1772,1.4293;4.3558,2.3211,.9594;5.0984,1.0331,1.3539;2.0234,.4978,-1.5881;2.3442,-1.2834,-.1776;-2.2038,.6149,-.4526;-3.0286,-2.1293,.7299;-.0715,.3943,.568;-.461,1.0661,2.1534;.1749,-.5805,2.0263;-1.9068,-1.204,3.4537;-2.6331,.4069,3.3447;-3.5297,-1.0108,2.7837;-4.7793,-.3129,1.0216;.472,-1.1925,-2.9759;.7102,-2.5907,-1.8777;-6.7611,.7986,.6519;-6.545,2.5441,.4181;-6.8593,1.5122,-.9695;-3.1382,2.2511,-1.2434;-4.6847,2.3808,-2.0931;-4.3656,3.4011,-.6992;4.4578,2.2981,-1.2231;2.9822,3.0096,-.6023;3.5558,-.1508,2.3528;4.7049,-1.1194,1.4539;5.0422,3.1715,.9722;3.5755,2.5267,1.7014;5.5997,1.1662,2.3159;5.8783,.8278,.6114; 0.3780311 0.1296518 0.1222572 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= 1.48D-06 NBF= 1161 NBsUse= 1159 1.00D-06 EigRej= 7.39D-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= 1284 1284 1284 1284 1284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.12047199255 -1095.18604837479 -0.065576382236 -1095.18606753020 -0.000019155407 -1095.18629791047 -0.000230380270 -1095.18635172679 -0.000053816324 -1095.18635500165 -0.000003274860 -1095.18635521776 -0.000000216105 -1095.18635524689 -0.000000029136 -1095.18635524810 -0.000000001206 -1095.18635524841 -0.000000000312 -1095.18635524835 0.000000000058 -1095.18635525 11 1.090107404534e+03 -6.817190049459e+03 2.499225718813e+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. PT39310.200S 2024-10-10T18:36:39.000 -19.17384 -19.13762 -19.13682 -19.11735 -14.36882 -10.30959 -10.30617 -10.30564 -10.26962 -10.20452 -10.20375 -10.19806 -10.18578 -10.18252 -10.17870 -10.17862 -10.17499 -10.16752 -10.16730 -10.16016 -10.15629 -10.15540 -10.15517 -10.15474 -1.11461 -1.08692 -1.07136 -1.02809 -0.97131 -0.88311 -0.86493 -0.80547 -0.79550 -0.76213 -0.74454 -0.72822 -0.69697 -0.68841 -0.68595 -0.67179 -0.65571 -0.63188 -0.61531 -0.59043 -0.56256 -0.55745 -0.55131 -0.52928 -0.51541 -0.49689 -0.49222 -0.48907 -0.48369 -0.47176 -0.46401 -0.45853 -0.45361 -0.44393 -0.43927 -0.43562 -0.43397 -0.42955 -0.42263 -0.41854 -0.41270 -0.40421 -0.40244 -0.39705 -0.38809 -0.38714 -0.37882 -0.37857 -0.37221 -0.36869 -0.36234 -0.34934 -0.33918 -0.33883 -0.33370 -0.33265 -0.32550 -0.32064 -0.31029 -0.30541 -0.29488 -0.28600 -0.27976 -0.27019 -0.22608 -0.09777 -0.01560 -0.00088 0.00908 0.01232 0.01633 0.01760 0.02052 0.02305 0.02808 0.03366 0.03926 0.04216 0.04352 0.04366 0.04895 0.05185 0.05521 0.05704 0.05990 0.06328 0.06643 0.06913 0.07318 0.07397 0.07857 0.08251 0.08474 0.08754 0.09205 0.09418 0.09532 0.09681 0.10269 0.10342 0.10822 0.11469 0.11830 0.11925 0.12160 0.12563 0.12695 0.13000 0.13181 0.13473 0.13994 0.14174 0.14377 0.14735 0.15025 0.15605 0.15686 0.15838 0.16366 0.16520 0.16613 0.16830 0.17055 0.17419 0.17533 0.17786 0.17957 0.18112 0.18529 0.18633 0.18974 0.19110 0.19392 0.19709 0.20069 0.20249 0.20665 0.20881 0.21144 0.21285 0.21484 0.21753 0.21888 0.22054 0.22356 0.22554 0.22790 0.22945 0.23170 0.23278 0.23447 0.23557 0.23744 0.24006 0.24180 0.24680 0.24825 0.24855 0.25411 0.25701 0.25829 0.26389 0.26590 0.26753 0.26963 0.27248 0.27412 0.27615 0.27690 0.28051 0.28425 0.28586 0.28865 0.29047 0.29256 0.29750 0.29886 0.30151 0.30502 0.31155 0.31239 0.31703 0.31842 0.32089 0.32466 0.32542 0.32932 0.33350 0.33530 0.33991 0.34112 0.34758 0.34908 0.35202 0.35554 0.35856 0.36286 0.36420 0.36625 0.37026 0.37434 0.37743 0.37856 0.38131 0.38246 0.38720 0.39300 0.39575 0.40057 0.40285 0.40536 0.41084 0.41415 0.41583 0.41855 0.42058 0.42801 0.43075 0.43275 0.43493 0.43871 0.44332 0.44474 0.45020 0.45590 0.45877 0.46131 0.46725 0.46840 0.47349 0.47872 0.48177 0.48409 0.49019 0.49147 0.49724 0.50002 0.50386 0.50840 0.51241 0.52144 0.52509 0.52767 0.53560 0.53867 0.54375 0.54391 0.54601 0.54886 0.55338 0.55664 0.55834 0.56169 0.56796 0.57103 0.57135 0.57301 0.57751 0.58032 0.58156 0.58671 0.59196 0.59442 0.59974 0.60094 0.60386 0.60517 0.60973 0.61421 0.61759 0.61980 0.62090 0.62191 0.62681 0.62879 0.62900 0.63551 0.63747 0.64337 0.64370 0.65025 0.65772 0.66043 0.66302 0.66593 0.66835 0.67534 0.67799 0.67996 0.68479 0.68745 0.68819 0.68918 0.69465 0.69939 0.70387 0.70467 0.70675 0.71094 0.71521 0.71690 0.72174 0.72266 0.73052 0.73247 0.73514 0.74089 0.74176 0.74384 0.75375 0.75811 0.76016 0.76401 0.76733 0.77119 0.77566 0.77831 0.78091 0.78351 0.79057 0.79476 0.80253 0.81454 0.81487 0.81718 0.82441 0.82537 0.83097 0.83677 0.84754 0.84961 0.85143 0.85499 0.86412 0.86837 0.87276 0.88012 0.88708 0.89018 0.89369 0.90015 0.90305 0.90968 0.91669 0.92468 0.92846 0.93021 0.93590 0.93832 0.94470 0.95141 0.95996 0.96130 0.96736 0.97038 0.97837 0.98032 0.98379 0.99145 0.99233 1.00204 1.00462 1.01042 1.01885 1.01975 1.02874 1.03124 1.03457 1.04146 1.04527 1.04934 1.05608 1.05950 1.06290 1.06612 1.07239 1.07520 1.08099 1.08341 1.08970 1.09523 1.09629 1.10144 1.10488 1.11142 1.11430 1.12033 1.12161 1.12735 1.12846 1.13499 1.13978 1.14589 1.14756 1.15607 1.15976 1.16336 1.16411 1.16926 1.17523 1.17593 1.18032 1.18305 1.18612 1.19084 1.19436 1.19894 1.20241 1.20479 1.20648 1.21505 1.21913 1.22288 1.22394 1.23094 1.23687 1.23966 1.24697 1.25283 1.25829 1.26106 1.26210 1.26485 1.26948 1.27747 1.28048 1.29005 1.29688 1.29840 1.30221 1.30471 1.31170 1.31406 1.31928 1.32143 1.32896 1.33124 1.33402 1.33896 1.34228 1.34574 1.35387 1.35873 1.36134 1.36548 1.36892 1.37365 1.37796 1.37986 1.38691 1.39062 1.39481 1.39762 1.40146 1.40677 1.40910 1.41045 1.41379 1.42142 1.42329 1.42845 1.43456 1.43588 1.44517 1.44698 1.45053 1.45174 1.45680 1.45988 1.46873 1.46942 1.47472 1.48038 1.48533 1.49035 1.49104 1.49749 1.50018 1.50700 1.51383 1.52081 1.52664 1.53271 1.53625 1.54998 1.55282 1.55580 1.56103 1.56203 1.56709 1.57031 1.57351 1.58114 1.58457 1.58822 1.59207 1.59499 1.59885 1.60304 1.60906 1.62452 1.62688 1.63301 1.63799 1.64400 1.65033 1.65420 1.66575 1.67021 1.67450 1.68116 1.68443 1.68589 1.70099 1.70608 1.71526 1.72481 1.73146 1.73211 1.73740 1.74061 1.75783 1.76345 1.76774 1.77914 1.78585 1.79176 1.79987 1.80809 1.81210 1.81804 1.82397 1.83120 1.84680 1.84765 1.85118 1.87591 1.87697 1.88889 1.89193 1.89775 1.90174 1.91109 1.91893 1.92547 1.92884 1.93857 1.94378 1.94792 1.95145 1.96153 1.97069 1.97194 1.97834 1.98823 1.98962 1.99677 2.00891 2.01351 2.03417 2.03781 2.04298 2.04613 2.05897 2.07064 2.08043 2.08440 2.09483 2.09934 2.10543 2.10939 2.11561 2.12450 2.13519 2.14169 2.16019 2.16206 2.17076 2.18028 2.18623 2.18896 2.20199 2.20428 2.21167 2.22092 2.22424 2.23702 2.24047 2.24239 2.25094 2.26300 2.27238 2.27427 2.27697 2.28606 2.29926 2.30332 2.31208 2.32635 2.33086 2.33816 2.34428 2.36691 2.37301 2.37991 2.39388 2.40120 2.40651 2.41741 2.42758 2.43844 2.44953 2.45401 2.47508 2.50335 2.51165 2.52116 2.53804 2.56255 2.57574 2.58708 2.59758 2.60902 2.61757 2.63318 2.64754 2.66289 2.68898 2.70584 2.72667 2.74001 2.74187 2.77650 2.78045 2.79301 2.79875 2.80456 2.81114 2.81471 2.82206 2.83053 2.83161 2.83632 2.83957 2.84883 2.85389 2.85996 2.86163 2.87336 2.89272 2.89720 2.90844 2.91415 2.92102 2.92317 2.92811 2.93439 2.94055 2.95590 2.96200 2.96597 2.97513 2.98183 2.98686 2.99178 2.99929 3.00609 3.01021 3.01368 3.01566 3.02853 3.03261 3.03429 3.03710 3.04683 3.05687 3.05861 3.06298 3.06575 3.07440 3.08315 3.09150 3.09603 3.10710 3.11406 3.11805 3.12828 3.13558 3.14398 3.15477 3.16055 3.16464 3.16848 3.17665 3.18473 3.19216 3.19565 3.20176 3.20266 3.21200 3.21697 3.22149 3.22617 3.23186 3.23623 3.24425 3.25324 3.25775 3.26399 3.26511 3.26969 3.27647 3.28326 3.28920 3.29944 3.30474 3.30730 3.31496 3.32126 3.32138 3.32666 3.33846 3.34880 3.35692 3.36049 3.36793 3.36969 3.37902 3.38716 3.39131 3.39361 3.39778 3.40786 3.41756 3.42553 3.43084 3.43601 3.44597 3.45488 3.46823 3.47333 3.48228 3.49053 3.50291 3.50807 3.52282 3.52391 3.53094 3.53367 3.54530 3.54763 3.55819 3.56254 3.58738 3.58928 3.59748 3.60490 3.61859 3.62127 3.62926 3.63953 3.64375 3.65149 3.66823 3.67131 3.67663 3.68768 3.69656 3.70520 3.71302 3.71575 3.73741 3.73981 3.74571 3.74675 3.75724 3.76600 3.77240 3.77731 3.78618 3.79387 3.81229 3.82216 3.83156 3.84267 3.85004 3.85846 3.87561 3.88776 3.89474 3.89950 3.90689 3.90975 3.92243 3.93543 3.93747 3.94390 3.94772 3.96126 3.97277 3.98334 3.98668 4.00920 4.02007 4.03886 4.04227 4.04894 4.05956 4.06814 4.07329 4.07794 4.08916 4.09903 4.10361 4.10756 4.11512 4.13429 4.14549 4.16251 4.17270 4.19026 4.19356 4.20919 4.21696 4.23177 4.24772 4.25642 4.26057 4.26500 4.27438 4.29243 4.31737 4.32246 4.32684 4.33792 4.34607 4.35127 4.35374 4.36380 4.37299 4.37486 4.37984 4.38454 4.39442 4.40177 4.40660 4.41216 4.41471 4.42357 4.42976 4.43604 4.43757 4.44915 4.45598 4.46179 4.46369 4.47471 4.48036 4.49660 4.50495 4.50753 4.51657 4.52259 4.53035 4.53649 4.54581 4.54873 4.56136 4.56358 4.57599 4.58119 4.58761 4.59516 4.60221 4.60867 4.62211 4.62821 4.64559 4.65235 4.66340 4.67462 4.67900 4.68255 4.69144 4.70234 4.70252 4.70937 4.71786 4.73319 4.73463 4.74219 4.74840 4.75969 4.77047 4.79213 4.79870 4.80092 4.81306 4.81457 4.83612 4.84549 4.87436 4.88879 4.90513 4.91571 4.92072 4.95467 4.96497 4.97233 5.01685 5.02784 5.07628 5.08686 5.09152 5.09462 5.11551 5.11806 5.12493 5.13640 5.15408 5.15702 5.22769 5.23332 5.24277 5.26437 5.29208 5.31244 5.35239 5.36880 5.38752 5.41336 5.43282 5.44018 5.48139 5.50321 5.51587 5.53297 5.53913 5.54372 5.55259 5.57022 5.57701 5.58883 5.59478 5.60806 5.61318 5.63383 5.65464 5.66792 5.68767 5.70450 5.71574 5.72584 5.74813 5.75977 5.76590 5.78029 5.78799 5.79822 5.80307 5.81269 5.81707 5.81937 5.82050 5.82832 5.84809 5.85523 5.88520 5.88663 5.88757 5.90388 5.91547 5.93370 5.99127 6.01827 6.03962 6.11174 6.12255 6.15943 6.21140 6.33141 6.33898 6.34476 6.46460 6.58974 6.73390 6.78808 6.84833 6.93610 6.96487 7.06150 7.14104 7.14861 7.17647 7.19587 7.19858 7.21088 7.23422 7.23924 7.26196 7.27601 7.29093 7.30135 7.31680 7.32391 7.33762 7.35039 7.36976 7.37448 7.38382 7.39424 7.40150 7.40425 7.41445 7.43389 7.43898 7.44423 7.46161 7.46618 7.47631 7.51384 7.53273 7.55419 7.55610 7.57570 7.58256 7.59131 7.61290 7.63911 7.66466 7.67058 7.68718 7.70258 7.71576 7.72039 7.74624 7.75238 7.76567 7.77321 7.79843 7.81910 7.83167 7.84189 7.85875 7.89822 7.92151 7.94016 7.96501 7.96758 7.99395 8.00106 8.03897 8.04808 8.05390 8.06376 8.08462 8.08717 8.11096 8.11314 8.11852 8.12955 8.13885 8.15339 8.16344 8.17907 8.22033 8.24342 8.29347 8.32625 8.34745 8.35801 8.41362 8.44741 8.45993 8.51535 8.53244 8.60771 8.61293 8.62707 8.66206 8.69944 8.74836 8.76101 8.83630 9.04420 9.11394 10.56170 10.64651 10.89436 11.34367 11.53236 14.38910 14.40003 14.41109 14.43599 14.44713 14.45857 14.47966 14.49991 14.61512 14.67392 14.68160 14.69151 14.80309 14.83440 14.84714 14.95214 15.06819 15.08354 15.12116 15.21689 24.23038 24.25786 24.34612 24.41998 24.44859 24.46162 24.46929 24.47693 24.53134 24.55333 24.58819 24.63574 24.65831 24.76075 25.13099 25.13766 25.19930 25.72698 25.73898 36.13044 50.24931 50.44592 50.46451 50.49464 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 -0.473016 -0.818546 -0.852146 -0.839498 -0.667463 0.356829 0.154809 -0.423423 -0.841880 -0.546078 -0.280646 0.852693 0.220266 0.448084 -0.525686 -0.553690 0.014767 0.103797 -0.005765 0.028616 -0.372804 -0.354322 0.569924 0.695353 0.159000 0.148187 0.213528 0.147245 0.168591 0.149405 0.153430 0.160811 0.148265 0.186612 0.205863 0.139122 0.167464 0.165112 0.171938 0.161587 0.165506 0.178837 0.155437 0.177092 0.160351 0.138464 0.172710 0.138836 0.176428 -0.00000 2.7405 5.8827 2.6548 7.0118 -115.5827 -164.6651 -143.6863 3.2759 1.3560 6.3616 25.7286 -23.3537 -2.3749 3.2759 1.3560 6.3616 68.7043 83.3841 3.8138 7.0130 42.2017 13.2358 2.1415 -29.1088 -1.2961 27.0329 -8752.4610 -2480.5862 -1665.8970 82.2477 50.2407 -4.7586 9.6556 49.6904 71.3844 -1879.0220 -1805.4249 -649.6896 -30.1384 -18.6322 -15.9870 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-10T00:00:00.000 0 Single Point Tetramethrin_RRCONF207 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1863552 RMSD=3.464e-09 Dipole=1.3145631,-2.1250294,-1.1688638 Quadrupole=17.3295119,-16.3747188,-0.9547931,5.2992107,-5.6523962,4.4559815 PG=C01 [X(C19H25N1O4)] 0 -0.6738949031 1.031238387 1.3009734346 0 -1.6506364056 2.9651870673 0.6489192066 0 2.0924458018 -0.7290791378 2.1495666856 0 1.5196018398 2.7048866801 -0.8130340776 0 1.6373687125 1.2180686665 0.9683736811 0 -2.2304457288 -0.1026189718 -1.1293858384 0 -2.7598336123 -0.6015190826 0.1953040734 0 -2.6206173802 0.907603726 -0.0355500629 0 -0.767451074 -0.3462743154 -1.453887297 0 -3.1176651977 -0.1148020627 -2.3600523378 0 -4.1107480273 -1.1835645576 0.3645685923 0 -1.6258614724 1.7487481141 0.6535025105 0 -4.4345608379 -2.2618223463 1.0962692204 0 0.5307556916 1.6952072142 1.7441433345 0 -5.8624110076 -2.7396662339 1.1788638261 0 -3.4588249073 -3.092975867 1.8878482824 0 3.130882773 -0.2677074954 -0.0085493829 0 2.9644893833 0.7423569656 -0.8765769335 0 4.0196809232 -1.4439911514 -0.2253967936 0 3.6535253032 0.8647846495 -2.1921003106 0 4.4289574085 -1.5165366939 -1.7088920045 0 4.8219681197 -0.1365477049 -2.2629566456 0 2.2641032254 -0.022417516 1.1782204589 0 1.9754677199 1.7009353802 -0.3090204979 0 -1.9887735813 -1.0070263671 0.8381273438 0 -3.5328649149 1.4560181232 -0.2383726362 0 -0.1537635566 -0.4460127844 -0.5602573294 0 -0.6738426604 -1.2719263975 -2.0312188716 0 -0.3634025765 0.4700635443 -2.0616528677 0 -2.7439749101 0.6015682445 -3.0987257602 0 -3.1074299276 -1.1086361636 -2.8205514091 0 -4.1542390368 0.1435078531 -2.1387453999 0 -4.9138887357 -0.6738412851 -0.1617962603 0 0.6763156584 1.4213524177 2.7858717778 0 0.4381710511 2.772083736 1.62981977 0 -6.5414861733 -2.1177789368 0.5903565945 0 -5.9475238008 -3.7735542665 0.8220180617 0 -6.2120086041 -2.740111779 2.2187504295 0 -2.4288290979 -2.7412899173 1.8249502704 0 -3.7465047321 -3.112030549 2.9460201721 0 -3.4807990095 -4.1335756405 1.5418553203 0 4.9041683878 -1.3458864314 0.416991538 0 3.5127322118 -2.3600961275 0.0935395709 0 2.9256762677 0.6718355992 -2.9906696997 0 3.9999453115 1.8923967602 -2.3403846211 0 5.2567366019 -2.2203634268 -1.8268593384 0 3.5871474157 -1.9099914506 -2.2906174803 0 5.1637064731 -0.2284297105 -3.2970371269 0 5.6634561883 0.2566496307 -1.6807424786