Gaussian 16 GINC-VELLON ALCAMI Optimization Tetramethrin_RS CONF106 gas EM64L-G16RevC.01 6-Sep-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 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:1.1925,-1.129,-.4286;2.7255,-2.2264,-1.6146;-1.3661,.1427,-2.3825;-1.311,-2.315,1.4439;-1.07,-1.3346,-.6319;3.5511,-.2009,1.3147;3.2098,.898,.366;3.4573,-.5075,-.1697;4.9515,-.2262,1.8831;2.5191,-.7119,2.2907;1.8933,1.5854,.3833;2.447,-1.3763,-.8095;1.304,2.1567,-.6665;.1679,-1.9155,-1.0183;.0331,2.9376,-.5182;1.8431,2.0738,-2.0605;-2.7713,.2013,-.4134;-2.7653,-.5285,.7021;-3.7142,1.3117,-.6996;-3.7153,-.3727,1.8317;-4.4254,1.7206,.5919;-4.89,.5058,1.3958;-1.6777,-.2761,-1.3017;-1.6554,-1.5148,.6204;4.0373,1.5641,.1302;4.416,-.6479,-.6557;5.6871,.1573,1.175;5.0108,.387,2.7844;5.2475,-1.2416,2.1516;2.5658,-.1254,3.2107;1.4992,-.6651,1.9216;2.725,-1.7499,2.5572;1.4155,1.6787,1.3542;.2174,-2.9433,-.6583;.2446,-1.9104,-2.1052;.1976,3.9935,-.7491;-.7284,2.5846,-1.2168;-.371,2.8774,.4924;1.13,1.5596,-2.7093;1.9895,3.0703,-2.4847;2.7912,1.543,-2.119;-3.1815,2.1584,-1.1386;-4.4364,.9912,-1.4574;-4.0599,-1.3509,2.1744;-3.1929,.0713,2.6853;-3.7421,2.318,1.2027;-5.2748,2.3641,.3584;-5.5764,-.0891,.7864;-5.4551,.8284,2.2714; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476409/Gau-64755.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476409/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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_RS CONF106 gas 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 1.3341 1.42 1.2034 1.2003 1.1988 1.421 1.3922 1.3941 1.4914 1.5186 1.5115 1.5096 1.5244 1.4853 1.0881 1.4782 1.084 1.0907 1.0917 1.0913 1.0921 1.0857 1.0912 1.3326 1.0861 1.499 1.4969 1.0902 1.0895 1.0933 1.092 1.0901 1.0927 1.0929 1.0881 1.3331 1.4845 1.4876 1.4842 1.487 1.5301 1.0924 1.0948 1.5302 1.0923 1.0948 1.529 1.094 1.0909 1.0939 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 117.2071 124.0715 123.8666 110.3128 117.6167 120.2878 114.9234 121.4241 112.6158 122.4381 114.5104 125.0765 111.3964 113.1655 125.7353 114.1917 125.6689 114.8673 109.5281 112.0164 110.5739 111.0641 107.5653 107.6934 107.7459 109.4871 114.0663 110.5448 107.6651 107.2845 107.5343 125.5342 116.114 118.2184 122.654 114.2092 123.1334 121.3546 123.4107 115.2347 106.8145 110.6226 111.1543 109.5842 109.31 109.3109 110.7757 111.0692 112.1627 106.3772 107.7569 108.465 110.1155 111.0547 113.0085 106.6191 107.8885 107.8944 125.0098 108.7002 126.288 125.2012 108.6983 126.1005 109.4142 110.3316 109.4794 111.0198 110.8506 105.6895 109.5656 110.2815 109.298 111.1856 110.8287 105.6108 111.8788 109.081 109.8049 109.276 110.1613 106.484 111.8788 109.1637 109.8054 109.2565 110.1437 106.4364 125.8165 128.0637 106.1186 125.6407 128.2783 106.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1739 179.1659 -170.7681 70.0318 -51.6019 85.0489 -155.0802 -35.3062 -78.4102 41.4606 161.2347 12.3274 -168.0361 177.7273 -2.6363 -11.5628 168.5314 -176.9986 3.0956 -140.3678 2.9592 3.5487 146.8758 137.1906 -3.5855 -4.1463 -144.9224 -32.6697 87.2963 -153.1368 36.0377 156.0037 -84.4294 -179.2385 -59.2725 60.2944 -88.7119 31.9904 153.3059 -160.9988 -40.2965 81.019 56.8627 177.565 -61.1195 3.0659 144.8955 -139.2514 2.5783 -152.0209 32.2718 -77.5385 106.7542 64.2131 -111.4942 47.7295 -132.9343 -26.5137 152.8225 -170.0065 9.3298 -174.1753 5.8451 1.4501 -178.5295 114.3662 -127.6431 -6.0811 -65.6527 52.3381 173.9001 117.7735 -124.3627 -2.9518 -62.2072 55.6565 177.0675 1.3117 -178.7078 -179.1812 0.7993 14.2855 136.7091 -107.3804 -165.1353 -42.7117 73.1988 -179.3032 1.0712 0.1959 -179.4296 13.328 136.0269 -108.2917 -166.6493 -43.9503 71.731 177.7124 -2.3851 -2.3073 177.5952 -44.2877 76.7317 -166.929 -166.2992 -45.2798 71.0595 76.5483 -162.4323 -46.0929 -43.3357 77.7153 -165.9549 -165.496 -44.445 71.8848 77.3594 -161.5897 -45.2599 61.6687 -59.3286 -175.905 -59.2377 179.7651 63.1887 -175.8932 63.1096 -53.4669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2216.4160515280 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= 1.38D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.49D-07 NBFU= 677 Berny optimization. local minimum Step number 18 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00225 0.00359 0.00617 0.00645 0.00667 0.00787 0.00814 0.01203 0.01241 0.01369 0.01382 0.01429 0.01471 0.01608 0.01748 0.01941 0.02071 0.02261 0.02544 0.02557 0.02904 0.02980 0.03251 0.03622 0.04009 0.04251 0.04323 0.04440 0.04629 0.04827 0.04913 0.05335 0.05526 0.05623 0.05783 0.05834 0.05896 0.05976 0.07013 0.07095 0.07318 0.07378 0.07409 0.07557 0.07613 0.08189 0.08217 0.09158 0.09190 0.09239 0.09500 0.09819 0.09991 0.11241 0.11358 0.12217 0.13126 0.13855 0.15475 0.15935 0.15994 0.15999 0.16000 0.16002 0.16005 0.16013 0.16052 0.16086 0.16141 0.16236 0.16619 0.17538 0.18615 0.18808 0.19695 0.20617 0.22170 0.23485 0.24257 0.24344 0.24513 0.24667 0.24934 0.24977 0.25002 0.25084 0.25270 0.26063 0.27286 0.27839 0.28368 0.28665 0.28850 0.30623 0.31269 0.31492 0.32200 0.32575 0.32800 0.33153 0.33636 0.33927 0.34262 0.34280 0.34297 0.34363 0.34406 0.34426 0.34491 0.34522 0.34544 0.34558 0.34608 0.34623 0.34645 0.34683 0.34704 0.34709 0.34740 0.34790 0.34801 0.34873 0.34968 0.35053 0.35090 0.35246 0.35378 0.35556 0.36136 0.42026 0.42756 0.43324 0.45719 0.55028 0.56803 0.60332 1.00865 1.04577 1.04771 1.05620 -2.24543933e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.55705 2.72415 2.29032 2.28333 2.28122 2.69832 2.65781 2.66196 2.83743 2.90131 2.87148 2.86803 2.91757 2.81995 2.05710 2.79655 2.04720 2.06552 2.06926 2.06814 2.06936 2.05431 2.06758 2.52683 2.05536 2.84784 2.84413 2.05869 2.05687 2.07250 2.06743 2.06493 2.07087 2.07170 2.05997 2.53372 2.81919 2.82499 2.81888 2.82569 2.91158 2.06666 2.07393 2.91255 2.06764 2.07392 2.90917 2.07166 2.06526 2.07153 2.06530 2.03503 2.16022 2.16204 1.92098 2.05646 2.09290 2.00653 2.10589 1.97316 2.14134 1.99823 2.17917 1.93422 1.98025 2.19475 2.00311 2.18846 2.01154 1.90687 1.95215 1.92337 1.93326 1.88308 1.88575 1.88405 1.91015 1.97153 1.92479 1.89310 1.87899 1.88270 2.19606 2.01961 2.06662 2.13734 1.98743 2.15837 2.12142 2.15663 2.00499 1.86425 1.91047 1.92112 1.91624 1.91434 1.93608 1.93021 1.92667 1.95719 1.85909 1.88686 1.90067 1.91342 1.93254 1.96856 1.86454 1.89134 1.89004 2.18126 1.89947 2.20233 2.18381 1.90010 2.19928 1.91264 1.92210 1.90349 1.94567 1.93192 1.84684 1.91719 1.92135 1.89941 1.94642 1.93341 1.84448 1.95026 1.90008 1.91747 1.90481 1.92409 1.86494 1.95248 1.90185 1.91680 1.90218 1.92438 1.86382 2.18858 2.24333 1.85122 2.18749 2.24607 1.84962 -0.00564 3.12672 -2.89838 1.31113 -0.82119 1.47718 -2.73609 -0.60441 -1.33440 0.73551 2.86719 0.20199 -2.92899 3.05309 -0.07788 -0.21800 2.92500 -3.06874 0.07427 -2.45444 0.06415 0.06830 2.58689 2.39837 -0.06663 -0.06410 -2.52909 -0.56819 1.52649 -2.67300 0.63755 2.73223 -1.46727 -3.13166 -1.03698 1.04671 -1.52578 0.58529 2.69345 -2.78448 -0.67341 1.43475 1.02438 3.13545 -1.03957 0.04518 2.51441 -2.42662 0.04261 -2.57258 0.61557 -1.27043 1.91772 1.18631 -1.90873 0.78187 -2.36908 -0.50380 2.62843 -3.00602 0.12622 -3.07190 0.08901 0.02201 -3.10028 2.00057 -2.22966 -0.10696 -1.15876 0.89420 3.01689 2.05936 -2.17092 -0.04979 -1.06409 0.98882 3.10994 0.00723 -3.13212 3.13312 -0.00623 0.26581 2.41221 -1.85152 -2.85737 -0.71097 1.30848 -3.07932 0.05120 0.04633 -3.10633 0.23615 2.38602 -1.88327 -2.90807 -0.75819 1.25569 3.10218 -0.04088 -0.03714 3.10298 -0.77867 1.32646 -2.92004 -2.91104 -0.80592 1.23077 1.32144 -2.85662 -0.81993 -0.75053 1.35389 -2.89332 -2.88560 -0.78118 1.25479 1.34839 -2.83038 -0.79440 1.06848 -1.03575 -3.07624 -1.03389 -3.13812 1.10459 -3.07711 1.10184 -0.93864 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00010 0.00011 0.00010 0.00008 0.00009 0.00008 -0.00004 -0.00007 -0.00010 -0.00014 0.00002 -0.00002 -0.00001 -0.00006 0.00008 0.00004 -0.00022 -0.00029 -0.00023 -0.00030 -0.00020 -0.00027 -0.00012 -0.00004 -0.00008 0.00000 -0.00009 -0.00009 -0.00008 -0.00016 -0.00016 -0.00016 -0.00008 -0.00008 -0.00009 -0.00000 -0.00001 -0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00006 0.00005 0.00006 0.00013 0.00012 0.00013 0.00014 0.00006 0.00008 -0.00001 -0.00011 -0.00013 -0.00014 -0.00013 -0.00015 -0.00016 -0.00003 -0.00003 -0.00002 -0.00001 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 0.00009 0.00009 0.00009 0.00011 0.00010 0.00010 0.00011 0.00011 0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00003 0.00001 -0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00010 0.00010 0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 2.55702 2.72409 2.29033 2.28333 2.28123 2.69833 2.65781 2.66197 2.83744 2.90128 2.87148 2.86803 2.91754 2.81996 2.05710 2.79659 2.04720 2.06553 2.06926 2.06814 2.06936 2.05432 2.06758 2.52683 2.05536 2.84784 2.84413 2.05870 2.05688 2.07251 2.06743 2.06493 2.07087 2.07170 2.05997 2.53372 2.81920 2.82500 2.81888 2.82570 2.91157 2.06665 2.07393 2.91255 2.06764 2.07392 2.90918 2.07166 2.06526 2.07154 2.06530 2.03510 2.16027 2.16202 1.92098 2.05647 2.09286 2.00653 2.10593 1.97315 2.14135 1.99826 2.17911 1.93430 1.98022 2.19475 2.00312 2.18850 2.01152 1.90685 1.95215 1.92337 1.93325 1.88308 1.88575 1.88405 1.91016 1.97153 1.92478 1.89309 1.87900 1.88272 2.19600 2.01965 2.06663 2.13737 1.98742 2.15836 2.12143 2.15662 2.00499 1.86428 1.91046 1.92115 1.91617 1.91437 1.93604 1.93021 1.92666 1.95720 1.85909 1.88686 1.90067 1.91344 1.93254 1.96856 1.86453 1.89134 1.89004 2.18124 1.89947 2.20235 2.18382 1.90010 2.19926 1.91262 1.92212 1.90349 1.94570 1.93190 1.84684 1.91721 1.92135 1.89939 1.94641 1.93342 1.84447 1.95024 1.90008 1.91747 1.90483 1.92409 1.86495 1.95249 1.90185 1.91679 1.90217 1.92438 1.86382 2.18858 2.24332 1.85122 2.18748 2.24608 1.84962 -0.00565 3.12665 -2.89807 1.31151 -0.82079 1.47713 -2.73616 -0.60454 -1.33457 0.73532 2.86694 0.20177 -2.92911 3.05297 -0.07791 -0.21788 2.92514 -3.06873 0.07429 -2.45451 0.06406 0.06817 2.58674 2.39829 -0.06666 -0.06424 -2.52919 -0.56801 1.52667 -2.67283 0.63772 2.73240 -1.46710 -3.13141 -1.03673 1.04696 -1.52529 0.58577 2.69393 -2.78398 -0.67292 1.43525 1.02482 3.13588 -1.03914 0.04515 2.51437 -2.42664 0.04257 -2.57290 0.61521 -1.27077 1.91733 1.18599 -1.90909 0.78181 -2.36920 -0.50390 2.62828 -3.00610 0.12607 -3.07196 0.08897 0.02199 -3.10026 2.00048 -2.22976 -0.10707 -1.15888 0.89407 3.01676 2.05911 -2.17118 -0.05005 -1.06431 0.98858 3.10971 0.00716 -3.13211 3.13303 -0.00624 0.26600 2.41242 -1.85129 -2.85716 -0.71073 1.30874 -3.07920 0.05123 0.04643 -3.10632 0.23606 2.38594 -1.88338 -2.90825 -0.75836 1.25550 3.10220 -0.04089 -0.03705 3.10305 -0.77881 1.32632 -2.92017 -2.91121 -0.80608 1.23061 1.32126 -2.85679 -0.82010 -0.75042 1.35400 -2.89322 -2.88551 -0.78109 1.25488 1.34850 -2.83027 -0.79430 1.06848 -1.03575 -3.07623 -1.03388 -3.13812 1.10459 -3.07712 1.10183 -0.93865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001673 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.119026e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3531 1.4416 1.212 1.2083 1.2072 1.4279 1.4065 1.4086 1.5015 1.5353 1.5195 1.5177 1.5439 1.4923 1.0886 1.4799 1.0833 1.093 1.095 1.0944 1.0951 1.0871 1.0941 1.3371 1.0877 1.507 1.505 1.0894 1.0885 1.0967 1.094 1.0927 1.0959 1.0963 1.0901 1.3408 1.4919 1.4949 1.4917 1.4953 1.5407 1.0936 1.0975 1.5413 1.0941 1.0975 1.5395 1.0963 1.0929 1.0962 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 116.5985 123.7714 123.8759 110.0639 117.8263 119.9145 114.9656 120.6583 113.0536 122.6899 114.4902 124.8571 110.8229 113.4601 125.7501 114.7696 125.3893 115.2527 109.2559 111.8501 110.201 110.7677 107.8923 108.0453 107.9479 109.4437 112.9602 110.2823 108.4668 107.6583 107.8709 125.8248 115.715 118.4086 122.4607 113.8715 123.6656 121.5484 123.5659 114.8774 106.8135 109.4616 110.0719 109.7922 109.6835 110.9292 110.5927 110.3901 112.1387 106.5183 108.1092 108.9003 109.6309 110.7263 112.7901 106.8304 108.3661 108.2914 124.9771 108.8317 126.1845 125.123 108.8675 126.0093 109.5863 110.1282 109.0622 111.4789 110.6909 105.8159 109.8471 110.0851 108.8282 111.5215 110.7761 105.6811 111.7415 108.8667 109.8631 109.1378 110.2423 106.8531 111.8686 108.9682 109.8244 108.9867 110.2589 106.7892 125.3965 128.5331 106.0672 125.334 128.6904 105.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.3231 179.148 -166.0652 75.1223 -47.0506 84.6364 -156.7664 -34.6301 -76.4557 42.1415 164.2778 11.5732 -167.8185 174.9293 -4.4624 -12.4904 167.5903 -175.8256 4.2552 -140.6288 3.6755 3.9136 148.2179 137.4162 -3.8173 -3.6727 -144.9062 -32.5548 87.4615 -153.1518 36.5289 156.5452 -84.0682 -179.4306 -59.4143 59.9723 -87.4209 33.5345 154.3232 -159.5391 -38.5837 82.205 58.6927 179.6481 -59.5632 2.5888 144.0653 -139.0351 2.4415 -147.3981 35.2695 -72.7902 109.8774 67.9705 -109.3619 44.798 -135.7381 -28.8656 150.5982 -172.232 7.2318 -176.0067 5.0998 1.2608 -177.6327 114.6245 -127.7501 -6.1286 -66.3918 51.2337 172.8552 117.9928 -124.3844 -2.8528 -60.9679 56.655 178.1865 0.4142 -179.4573 179.5146 -0.3569 15.2299 138.2092 -106.0844 -163.7151 -40.7358 74.9705 -176.4323 2.9338 2.6544 -177.9795 13.5302 136.7091 -107.9036 -166.6202 -43.4413 71.946 177.742 -2.3424 -2.128 177.7876 -44.6143 76.0006 -167.3061 -166.7904 -46.1756 70.5178 75.713 -163.6721 -46.9788 -43.0023 77.572 -165.775 -165.3329 -44.7586 71.8944 77.2571 -162.1686 -45.5156 61.2194 -59.3442 -176.2553 -59.2373 -179.8008 63.2881 -176.3055 63.131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575516915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.1925,-1.129,-.4286;2.7255,-2.2264,-1.6146;-1.3661,.1427,-2.3825;-1.311,-2.315,1.4439;-1.07,-1.3346,-.6319;3.5511,-.2009,1.3147;3.2098,.898,.366;3.4573,-.5075,-.1697;4.9515,-.2262,1.8831;2.5191,-.712,2.2907;1.8933,1.5853,.3833;2.447,-1.3763,-.8096;1.304,2.1567,-.6665;.1679,-1.9155,-1.0183;.0331,2.9376,-.5182;1.8431,2.0738,-2.0605;-2.7714,.2013,-.4134;-2.7653,-.5285,.7021;-3.7142,1.3117,-.6996;-3.7154,-.3727,1.8317;-4.4254,1.7206,.5919;-4.89,.5058,1.3958;-1.6777,-.2761,-1.3017;-1.6554,-1.5148,.6205;4.0373,1.5641,.1302;4.416,-.6479,-.6557;5.6871,.1573,1.175;5.0108,.387,2.7844;5.2475,-1.2417,2.1516;2.5658,-.1254,3.2107;1.4992,-.6651,1.9216;2.725,-1.7499,2.5572;1.4155,1.6787,1.3542;.2174,-2.9433,-.6583;.2446,-1.9104,-2.1052;.1976,3.9935,-.7492;-.7284,2.5846,-1.2168;-.371,2.8774,.4924;1.13,1.5596,-2.7093;1.9895,3.0703,-2.4847;2.7912,1.543,-2.119;-3.1815,2.1584,-1.1386;-4.4364,.9912,-1.4574;-4.0599,-1.3509,2.1744;-3.1929,.0713,2.6853;-3.7421,2.318,1.2027;-5.2748,2.3641,.3584;-5.5764,-.0891,.7864;-5.4551,.8284,2.2714; 0.000000 2.227263 0.000000 3.461478 4.789920 0.000000 3.343747 5.065116 4.548087 0.000000 2.280983 4.020772 2.309696 2.308344 0.000000 3.076231 3.655833 6.161675 5.303418 5.140970 0.000000 2.968102 3.730837 5.391087 5.650105 4.929283 1.491361 0.000000 2.362686 2.361715 5.346464 5.348567 4.625402 1.518627 1.524410 0.000000 4.504249 4.603221 7.631706 6.616213 6.619079 1.511523 2.568807 2.554516 0.000000 3.054217 4.193749 6.137121 4.237516 4.670276 1.509572 2.602660 2.641114 2.513645 0.000000 2.918530 4.383289 4.511575 5.158029 4.282302 2.608915 1.485264 2.670602 3.857906 3.050820 0.000000 1.334150 1.203403 4.395628 4.481263 3.521751 2.667067 2.671441 1.478157 3.852992 3.171479 3.240538 0.000000 3.296147 4.704288 3.758991 5.593586 4.222122 3.812161 2.506459 3.461433 5.047998 4.295417 1.332566 3.716050 0.000000 1.419995 2.644512 2.906951 2.899900 1.420961 4.453010 4.368742 3.677344 5.844212 4.233997 4.146998 2.351316 4.242304 0.000000 4.229588 5.925973 3.639316 5.765995 4.413810 5.058218 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11.256865 10.822321 11.345621 8.768870 7.681171 9.375913 6.844427 7.751683 7.440174 5.617898 4.669980 4.856031 6.983058 7.645564 8.366934 2.596570 2.441285 4.334903 3.894563 1.758102 0.000000 6.992681 8.946839 5.336315 4.887496 4.919620 9.190832 8.865888 9.135664 10.643297 8.309202 7.654930 8.329692 7.290798 6.334729 6.347387 8.097907 3.085078 2.862964 2.774012 2.162285 2.160958 1.096209 4.463882 4.198940 9.782014 10.148095 11.319566 10.830998 11.039872 8.511410 7.249021 8.739673 7.259252 6.669962 6.808091 7.036795 5.695358 5.874748 7.562218 8.649966 8.898748 3.819295 2.737227 2.428457 3.063106 3.062940 2.517410 0.000000 7.463458 9.602499 6.274398 5.301094 5.722538 9.153793 8.863765 9.367895 10.516898 8.179622 7.585204 8.805275 7.372771 7.109359 6.322273 8.427755 3.869708 3.416255 3.495866 2.170816 2.174763 1.092912 5.345961 4.785013 9.736782 10.427029 11.248136 10.525671 10.972223 8.152765 7.198918 8.685572 6.976809 7.465464 7.737873 6.923555 5.924417 5.602321 8.102913 8.927154 9.250212 4.334896 3.881298 2.606528 2.434536 2.520984 2.476287 1.757342 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:-1.2958,-.6807,.8638;-2.9119,-.7662,2.4262;1.3356,1.2185,2.0872;1.1089,-2.8107,-.0738;.9549,-.9314,1.2874;-3.5643,-.5183,-1.204;-3.0905,.8821,-.9416;-3.4918,-.019,.2461;-4.9706,-.7008,-1.7498;-2.5892,-1.5645,-1.7119;-1.699,1.3313,-1.2394;-2.5707,-.523,1.289;-1.0077,2.2458,-.5512;-.3438,-1.1514,1.8387;.3631,2.6925,-.9899;-1.5078,2.8879,.7148;2.7991,.1849,.4334;2.7278,-.991,-.2068;3.8513,1.2184,.2089;3.6919,-1.4645,-1.2419;4.6003,.9164,-1.1032;4.952,-.5771,-1.2282;1.6472,.2893,1.3805;1.5294,-1.7376,.2853;-3.8407,1.652,-1.1139;-4.4505,.2091,.6961;-5.6536,.0681,-1.3797;-4.9619,-.645,-2.8434;-5.3736,-1.6777,-1.4652;-2.549,-1.525,-2.8055;-1.5823,-1.4289,-1.3252;-2.9257,-2.5662,-1.4282;-1.2406,.8931,-2.123;-.4963,-2.2164,2.0101;-.4489,-.5895,2.7649;.3496,3.7498,-1.2809;1.0747,2.6065,-.1633;.7338,2.1116,-1.8379;-.8335,2.6427,1.5432;-1.511,3.9801,.6209;-2.5135,2.5645,.9835;3.4021,2.2155,.1932;4.5438,1.2157,1.0603;3.9399,-2.5164,-1.0714;3.2025,-1.4305,-2.2236;3.9664,1.2084,-1.9486;5.5065,1.5245,-1.1618;5.5829,-.8672,-.3799;5.5392,-.7532,-2.133; 0.3992521 0.1595074 0.1511540 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 697 695 697 697 697 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= 1.47D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.80D-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= 694 694 694 694 694 MxSgAt= 49 MxSgA2= 49. 1 1.39499055e+00 5.85612029e-01 -1.36315433e+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 -0.005186560 0.008403872 0.009173716 0.003062656 -0.011725394 -0.010976919 0.005691921 0.005542454 -0.013248883 0.005473648 -0.011177375 0.010906605 0.003901003 -0.004833175 -0.002670823 0.001505337 -0.000788691 0.006346210 -0.000201441 0.008764298 0.000550582 0.003099200 -0.005445247 -0.007191253 0.003995592 -0.000061220 0.000967036 -0.003546870 -0.001561212 0.002410994 -0.000133995 0.001014982 0.002992299 0.009472398 0.006176287 0.003856948 -0.000531112 0.001080100 -0.000341151 -0.004958874 -0.010086825 -0.007358391 -0.003633720 0.000817368 0.000369544 0.001939817 -0.000800995 -0.003120466 -0.001320312 0.003142675 -0.003530201 -0.000820665 -0.001499530 0.004577349 0.000437000 0.002288928 -0.003029198 -0.000212847 -0.002233504 0.002713601 -0.002616030 0.004203666 0.000624167 -0.004344877 0.000487976 0.002505324 -0.005931918 0.002775028 0.003861798 -0.005768221 0.005340706 -0.000344362 0.000297046 0.000166922 -0.000459473 -0.000940692 -0.001080471 -0.000689259 0.000932370 0.000656488 -0.001351405 -0.000351649 0.001292894 0.001871270 0.000237382 -0.002225999 0.000541648 0.000425181 0.001327643 0.001664627 -0.000927105 -0.000054260 -0.002467940 0.000635040 -0.001989357 0.000162407 -0.000385425 -0.000398601 0.000902848 0.001112169 0.000343255 0.001579523 0.001504108 0.001702843 -0.000066654 0.000662526 0.002188880 -0.000756691 -0.001179732 -0.001452725 -0.001707534 -0.000520512 -0.000305687 0.001850185 -0.002077179 -0.001065697 -0.000985887 -0.000063184 0.002321361 -0.000596975 0.001284114 -0.000995508 0.000375240 0.001088299 0.000311004 -0.001036729 -0.001001107 -0.000811180 -0.001211103 0.000306687 -0.001526527 0.000487118 0.001183376 0.000650840 0.001193659 0.001325588 0.000552223 0.001048644 -0.001234781 0.001030475 -0.000320777 -0.000768089 -0.000892657 -0.001389696 -0.000915558 0.000428668 0.001318429 0.013248883 0.003652649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.08971009346 -1095.08971369176 -0.000003598303 -1095.08971366863 0.000000023138 -1095.08971373218 -0.000000063551 -1095.08971373639 -0.000000004214 -1095.08971373735 -0.000000000963 -1095.08971373721 0.000000000147 -1095.08971373733 -0.000000000127 -1095.08971373723 0.000000000104 -1095.08971374 9 1.090471617980e+03 -6.979771622498e+03 2.580307103236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 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) PT84260.500S Fri Sep 6 11:18:49 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.026052 -0.249726 -0.261233 -0.262273 0.254899 -0.011084 0.130377 -0.244501 -0.216894 -0.574189 -0.580432 -0.003728 0.804991 -0.150719 -0.689199 -0.754786 0.583022 0.636603 -0.541912 -0.637089 -0.312052 -0.292326 -0.213899 -0.393215 0.163266 0.167566 0.134957 0.149873 0.151211 0.141469 0.151393 0.150817 0.115889 0.208217 0.198295 0.150610 0.135429 0.129537 0.177786 0.141754 0.149042 0.169939 0.180534 0.182814 0.180323 0.155891 0.153397 0.159307 0.153998 -0.00000 -19.16972 -19.13815 -19.13754 -19.10695 -14.37338 -10.30994 -10.30910 -10.30267 -10.27649 -10.21699 -10.21616 -10.20100 -10.19978 -10.19972 -10.19165 -10.19144 -10.19076 -10.19029 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2.51409 2.51856 2.52410 2.52891 2.53204 2.53899 2.54977 2.55294 2.55883 2.56482 2.57315 2.57838 2.58692 2.59980 2.60987 2.61491 2.63348 2.63372 2.65096 2.65592 2.66936 2.67586 2.68136 2.69762 2.70412 2.71113 2.71734 2.73367 2.74899 2.75142 2.75663 2.76229 2.76691 2.77387 2.78807 2.79175 2.80714 2.80924 2.81656 2.82089 2.82808 2.84450 2.85612 2.86372 2.87517 2.88264 2.88800 2.89587 2.89800 2.90879 2.91805 2.92297 2.92650 2.93709 2.93872 2.94332 2.95470 2.96618 2.97842 2.98053 3.00556 3.01830 3.02609 3.03956 3.05607 3.07849 3.09240 3.09721 3.11965 3.13162 3.14435 3.16953 3.17921 3.18614 3.21185 3.22429 3.23769 3.26040 3.26103 3.28494 3.29609 3.34005 3.35274 3.36249 3.37177 3.38122 3.39123 3.42185 3.47970 3.48651 3.50638 3.53939 3.57709 3.59135 3.60377 3.64181 3.68716 3.71280 3.72390 3.74096 3.75676 3.77875 3.78793 3.79505 3.81467 3.83213 3.84185 3.84236 3.84437 3.84982 3.85713 3.85878 3.86952 3.87544 3.94566 3.96298 4.02937 4.08494 4.11671 4.12208 4.14822 4.21452 4.22372 4.26753 4.27160 4.29552 4.30749 4.33519 4.46302 4.57561 4.62153 4.96171 5.02833 5.08754 5.10918 5.12286 5.12974 5.23315 5.25974 5.29361 5.46216 5.66890 5.77642 5.84830 5.89676 23.65739 23.73429 23.81368 23.82042 23.85302 23.87156 23.87627 23.89582 23.91210 23.92126 23.93507 23.94298 23.95443 23.96745 23.99077 24.00335 24.00642 24.19883 24.28837 35.55380 49.95255 50.01394 50.04410 50.07360 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 0.021837 -0.241848 -0.255038 -0.259574 0.275410 0.004521 0.117879 -0.245662 -0.223948 -0.568794 -0.612969 -0.020389 0.864011 -0.144602 -0.699748 -0.789088 0.554549 0.634494 -0.532091 -0.623219 -0.311709 -0.295779 -0.234191 -0.381723 0.163290 0.168342 0.135473 0.150358 0.151891 0.141149 0.153417 0.149357 0.116847 0.210243 0.199582 0.150700 0.127498 0.130192 0.184647 0.142782 0.151514 0.168450 0.180775 0.183943 0.181534 0.155945 0.154316 0.160076 0.155349 -0.00000 1.47301132e+00 4.80803617e-01 -1.37790344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7440 1.2221 -3.5023 5.2704 -127.1280 -151.5249 -152.2021 -1.8530 5.3043 -1.9665 16.4903 -7.9065 -8.5838 -1.8530 5.3043 -1.9665 61.3244 17.9751 -13.4763 -5.5272 3.6032 -40.3144 28.2876 -16.1322 8.0455 -14.0154 -6982.5499 -2190.2021 -1667.0884 -34.4017 45.1944 37.0133 -20.8692 34.0293 1.8111 -1560.5871 -1575.6860 -644.3816 46.3416 -16.8468 -33.1195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.0897137 4.196E-9 5.255E-6 12.7041936,-5.1938939,-7.5102997,1.4399851,2.8009711,0.2758877 C01 [X(C19H25N1O4)] -1.3604126 1.2312454 0.9658492 -0.000007794 -0.000019480 -0.000016683 0.000002849 -0.000001472 -0.000006806 0.000002949 0.000004165 -0.000001183 0.000001229 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2218,-1.1375,-.4002;2.7492,-2.1295,-1.7205;-1.2955,.168,-2.3969;-1.3064,-2.2964,1.4609;-1.0595,-1.3443,-.6465;3.5913,-.2074,1.3227;3.2252,.9256,.408;3.4924,-.4741,-.186;5.0015,-.2353,1.8879;2.5568,-.7734,2.2781;1.892,1.5949,.4477;2.4838,-1.331,-.8483;1.2482,2.1197,-.6002;.1885,-1.9293,-1.0194;-.0578,2.8535,-.4365;1.74,2.0112,-2.0185;-2.7608,.2188,-.4486;-2.7584,-.4963,.6855;-3.7104,1.3266,-.7591;-3.7088,-.3094,1.82;-4.4193,1.7766,.5327;-4.889,.5756,1.3734;-1.6503,-.2636,-1.3255;-1.6517,-1.4998,.6221;4.0447,1.6052,.181;4.4445,-.5882,-.6901;5.7285,.1855,1.1885;5.0494,.3471,2.8139;5.307,-1.2607,2.1183;2.572,-.202,3.2121;1.5477,-.7471,1.8747;2.7941,-1.8134,2.5214;1.4407,1.6898,1.4327;.2425,-2.9517,-.6471;.2965,-1.9036,-2.1022;.0584,3.9116,-.7007;-.8125,2.4446,-1.1148;-.4354,2.7987,.5875;1.009,1.4597,-2.6205;1.8396,3.0045,-2.4717;2.7012,1.5026,-2.0944;-3.1788,2.1561,-1.2339;-4.4403,.976,-1.4999;-4.0521,-1.2814,2.1866;-3.1723,.1516,2.6591;-3.7237,2.381,1.1267;-5.2673,2.4203,.2861;-5.5815,-.0289,.7761;-5.4454,.9207,2.2485; Gaussian 16 GINC-VELLON ALCAMI Optimization Tetramethrin_RS CONF106 gas 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:1.2218,-1.1375,-.4002;2.7492,-2.1295,-1.7205;-1.2955,.168,-2.3969;-1.3064,-2.2964,1.4609;-1.0595,-1.3443,-.6465;3.5913,-.2074,1.3227;3.2252,.9256,.408;3.4924,-.4741,-.186;5.0015,-.2353,1.8879;2.5568,-.7734,2.2781;1.892,1.5949,.4477;2.4838,-1.331,-.8483;1.2482,2.1197,-.6002;.1885,-1.9293,-1.0194;-.0578,2.8535,-.4365;1.74,2.0112,-2.0185;-2.7608,.2188,-.4486;-2.7584,-.4963,.6855;-3.7104,1.3266,-.7591;-3.7088,-.3094,1.82;-4.4193,1.7766,.5327;-4.889,.5756,1.3734;-1.6503,-.2636,-1.3255;-1.6517,-1.4998,.6221;4.0447,1.6052,.181;4.4445,-.5882,-.6901;5.7285,.1855,1.1885;5.0494,.3471,2.8139;5.307,-1.2607,2.1183;2.572,-.202,3.2121;1.5477,-.7471,1.8747;2.7941,-1.8134,2.5214;1.4407,1.6898,1.4327;.2425,-2.9517,-.6471;.2965,-1.9036,-2.1022;.0584,3.9116,-.7007;-.8125,2.4446,-1.1148;-.4354,2.7987,.5875;1.009,1.4597,-2.6205;1.8396,3.0045,-2.4717;2.7012,1.5026,-2.0944;-3.1788,2.1561,-1.2339;-4.4403,.976,-1.4999;-4.0521,-1.2814,2.1866;-3.1723,.1516,2.6591;-3.7237,2.381,1.1267;-5.2673,2.4203,.2861;-5.5815,-.0289,.7761;-5.4454,.9207,2.2485; Optimization Tetramethrin_RS CONF106 gas 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 1.3531 1.4416 1.212 1.2083 1.2072 1.4279 1.4065 1.4086 1.5015 1.5353 1.5195 1.5177 1.5439 1.4923 1.0886 1.4799 1.0833 1.093 1.095 1.0944 1.0951 1.0871 1.0941 1.3371 1.0877 1.507 1.505 1.0894 1.0885 1.0967 1.094 1.0927 1.0959 1.0963 1.0901 1.3408 1.4919 1.4949 1.4917 1.4953 1.5407 1.0936 1.0975 1.5413 1.0941 1.0975 1.5395 1.0963 1.0929 1.0962 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 116.5985 123.7714 123.8759 110.0639 117.8263 119.9145 114.9656 120.6583 113.0536 122.6899 114.4902 124.8571 110.8229 113.4601 125.7501 114.7696 125.3893 115.2527 109.2559 111.8501 110.201 110.7677 107.8923 108.0453 107.9479 109.4437 112.9602 110.2823 108.4668 107.6583 107.8709 125.8248 115.715 118.4086 122.4607 113.8715 123.6656 121.5484 123.5659 114.8774 106.8135 109.4616 110.0719 109.7922 109.6835 110.9292 110.5927 110.3901 112.1387 106.5183 108.1092 108.9003 109.6309 110.7263 112.7901 106.8304 108.3661 108.2914 124.9771 108.8317 126.1845 125.123 108.8675 126.0093 109.5863 110.1282 109.0622 111.4789 110.6909 105.8159 109.8471 110.0851 108.8282 111.5215 110.7761 105.6811 111.7415 108.8667 109.8631 109.1378 110.2423 106.8531 111.8686 108.9682 109.8244 108.9867 110.2589 106.7892 125.3965 128.5331 106.0672 125.334 128.6904 105.9756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.3231 179.148 -166.0652 75.1223 -47.0506 84.6364 -156.7664 -34.6301 -76.4557 42.1415 164.2778 11.5732 -167.8185 174.9293 -4.4624 -12.4904 167.5903 -175.8256 4.2552 -140.6288 3.6755 3.9136 148.2179 137.4162 -3.8173 -3.6727 -144.9062 -32.5548 87.4615 -153.1518 36.5289 156.5452 -84.0682 -179.4306 -59.4143 59.9723 -87.4209 33.5345 154.3232 -159.5391 -38.5837 82.205 58.6927 179.6481 -59.5632 2.5888 144.0653 -139.0351 2.4415 -147.3981 35.2695 -72.7902 109.8774 67.9705 -109.3619 44.798 -135.7381 -28.8656 150.5982 -172.232 7.2318 -176.0067 5.0998 1.2608 -177.6327 114.6245 -127.7501 -6.1286 -66.3918 51.2337 172.8552 117.9928 -124.3844 -2.8528 -60.9679 56.655 178.1865 0.4142 -179.4573 179.5146 -0.3569 15.2299 138.2092 -106.0844 -163.7151 -40.7358 74.9705 -176.4323 2.9338 2.6544 -177.9795 13.5302 136.7091 -107.9036 -166.6202 -43.4413 71.946 177.742 -2.3424 -2.128 177.7876 -44.6143 76.0006 -167.3061 -166.7904 -46.1756 70.5178 75.713 -163.6721 -46.9788 -43.0023 77.572 -165.775 -165.3329 -44.7586 71.8944 77.2571 -162.1686 -45.5156 61.2194 -59.3442 -176.2553 -59.2373 -179.8008 63.2881 -176.3055 63.131 -53.7802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00158 0.00172 0.00206 0.00225 0.00260 0.00276 0.00391 0.00422 0.00527 0.00689 0.00789 0.00914 0.01249 0.01541 0.01638 0.01996 0.02053 0.02088 0.02251 0.02341 0.02543 0.02839 0.03048 0.03306 0.03801 0.03879 0.03937 0.04040 0.04104 0.04346 0.04372 0.04503 0.04557 0.04597 0.04614 0.04725 0.04870 0.05555 0.05571 0.05613 0.05791 0.05874 0.05935 0.06058 0.06104 0.06252 0.07007 0.07178 0.07594 0.07640 0.08026 0.08529 0.08983 0.09911 0.09955 0.10275 0.10379 0.12000 0.12096 0.12201 0.12463 0.12558 0.13520 0.13890 0.14204 0.14359 0.14399 0.14512 0.14657 0.14788 0.14957 0.15101 0.15602 0.15910 0.16921 0.17394 0.17781 0.18738 0.19052 0.20448 0.20572 0.20799 0.20871 0.21982 0.22154 0.22665 0.23787 0.24212 0.24338 0.24482 0.24743 0.25189 0.25286 0.26108 0.26881 0.29695 0.29927 0.30081 0.30128 0.31450 0.31545 0.31871 0.31959 0.32099 0.32253 0.32382 0.32478 0.32503 0.32560 0.32632 0.32706 0.32874 0.33039 0.33170 0.33271 0.33424 0.33532 0.33552 0.33734 0.33903 0.33956 0.34007 0.34059 0.34112 0.34303 0.34350 0.34730 0.34898 0.35142 0.35414 0.35642 0.37379 0.40362 0.44835 0.50223 0.61744 0.83107 0.84074 0.85612 0.92574 Angle between quadratic step and forces= 77.78 degrees. 1 2 0.00055118 0.00000018 0.00000013 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 2.55705 2.72415 2.29032 2.28333 2.28122 2.69832 2.65781 2.66196 2.83743 2.90131 2.87148 2.86803 2.91757 2.81995 2.05710 2.79655 2.04720 2.06552 2.06926 2.06814 2.06936 2.05431 2.06758 2.52683 2.05536 2.84784 2.84413 2.05869 2.05687 2.07250 2.06743 2.06493 2.07087 2.07170 2.05997 2.53372 2.81919 2.82499 2.81888 2.82569 2.91158 2.06666 2.07393 2.91255 2.06764 2.07392 2.90917 2.07166 2.06526 2.07153 2.06530 2.03503 2.16022 2.16204 1.92098 2.05646 2.09290 2.00653 2.10589 1.97316 2.14134 1.99823 2.17917 1.93422 1.98025 2.19475 2.00311 2.18846 2.01154 1.90687 1.95215 1.92337 1.93326 1.88308 1.88575 1.88405 1.91015 1.97153 1.92479 1.89310 1.87899 1.88270 2.19606 2.01961 2.06662 2.13734 1.98743 2.15837 2.12142 2.15663 2.00499 1.86425 1.91047 1.92112 1.91624 1.91434 1.93608 1.93021 1.92667 1.95719 1.85909 1.88686 1.90067 1.91342 1.93254 1.96856 1.86454 1.89134 1.89004 2.18126 1.89947 2.20233 2.18381 1.90010 2.19928 1.91264 1.92210 1.90349 1.94567 1.93192 1.84684 1.91719 1.92135 1.89941 1.94642 1.93341 1.84448 1.95026 1.90008 1.91747 1.90481 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7.057495 2.514800 1.491689 3.054221 0.000000 6.417467 8.468850 4.574723 5.209715 4.734846 8.290334 7.692653 8.256964 9.728102 7.629849 6.314457 7.695262 5.789791 6.113496 4.595774 6.670866 2.478018 2.819232 1.540740 2.552057 0.000000 6.589573 8.673644 5.224442 4.592540 4.736172 8.516567 8.178924 8.589690 9.937092 7.620949 6.919439 7.932844 6.629146 6.146682 5.639620 7.583565 2.824305 2.482281 2.549717 1.541253 1.539469 0.000000 3.141493 4.795106 1.208287 3.466238 1.406452 5.872906 5.309391 5.271687 7.387425 5.562934 4.375668 4.296307 3.822011 2.499937 3.611493 4.141157 1.494919 2.307913 2.663413 3.759479 3.909322 4.298605 0.000000 3.071355 5.025131 3.467440 1.207171 1.408647 5.445194 5.450897 5.307257 6.889580 4.580540 4.708039 4.392380 4.796315 2.503086 4.755280 5.550126 2.308739 1.495293 3.759701 2.661531 4.289831 3.918191 2.306894 0.000000 3.978577 4.386644 6.101527 6.744980 5.952926 2.189662 1.088571 2.182552 2.686406 3.502796 2.169147 3.480954 2.948749 5.366948 4.332444 3.211566 6.973749 7.138161 7.816857 8.152796 8.472975 9.071564 6.180221 6.502651 0.000000 3.282040 2.512304 6.035954 6.373199 5.555892 2.219113 2.232564 1.083330 2.660994 3.522537 3.546249 2.102628 4.190115 4.474442 5.672818 3.979421 7.254374 7.333704 8.377026 8.535500 9.254959 9.629527 6.136452 6.302120 2.393714 0.000000 4.958285 4.764243 7.886190 7.464820 7.196149 2.177142 2.724665 2.706357 1.093027 3.488035 4.153808 4.120179 5.197473 6.327608 6.575776 5.433811 8.645782 8.529120 9.705114 9.471338 10.292669 10.626319 7.808265 7.591316 2.422001 2.403407 0.000000 5.213914 5.655587 8.212309 7.015341 7.221775 2.158034 3.074221 3.478212 1.095004 2.784902 4.138240 4.775924 5.408053 6.595797 6.552153 6.088772 8.465211 8.136564 9.511089 8.838832 9.843922 10.044891 7.898991 7.288314 3.086146 3.676780 1.768945 0.000000 4.800701 4.694010 8.125335 6.726196 6.941429 2.164717 3.469759 3.036618 1.094410 2.797602 4.754752 4.095795 5.940627 6.040775 7.227384 6.367242 8.594605 8.227285 9.812650 9.070758 10.312105 10.386817 7.826771 7.121716 3.682403 3.013846 1.770182 1.770688 0.000000 3.968262 5.298867 6.823172 4.742932 5.420504 2.146861 3.092155 3.531108 2.767216 1.095056 3.366522 4.215364 4.655821 5.154676 5.437324 5.740214 6.482056 5.906258 7.587934 6.434126 7.744143 7.723501 6.198573 5.121713 3.823950 4.345482 3.769464 2.568606 3.130133 0.000000 2.331037 4.034895 5.212260 3.273746 3.675681 2.184577 2.786240 2.846590 3.491583 1.087095 2.764035 2.938003 3.799123 3.408950 4.569850 4.775162 4.989368 4.474331 6.235806 5.274955 6.616220 6.590300 4.550006 3.517312 3.825825 3.872370 4.338178 3.787003 3.802055 1.770614 0.000000 3.385961 4.253938 6.696321 4.262869 5.010598 2.156784 3.486358 3.100226 2.786460 1.094115 4.090331 3.418143 5.253920 4.397720 6.217946 6.029064 6.618752 5.994649 7.932907 6.711327 8.299144 8.127471 6.078971 4.844645 4.327645 3.813006 3.792470 3.136846 2.604351 1.767233 1.763196 0.000000 3.376554 5.122721 4.946586 4.841208 4.447496 2.869922 2.195055 3.393010 4.073425 2.833321 1.087650 3.926340 2.086805 4.547428 2.663431 3.479068 4.832836 4.792745 5.609872 5.537514 5.929330 6.427354 4.580215 4.515943 2.890421 4.326492 4.550582 4.090591 4.911574 2.832825 2.478935 3.910151 0.000000 2.076385 2.848040 3.893608 2.696719 2.068608 4.756680 5.004330 4.112526 6.037643 4.319505 4.958981 2.773206 5.170413 1.089410 5.816843 5.362265 4.371664 4.100089 5.826067 5.355541 6.744024 6.546576 3.356967 2.703174 5.992335 4.821289 6.580833 6.779903 6.012974 5.280299 3.594946 4.224456 5.225453 0.000000 2.083223 2.492427 2.629252 3.926691 2.066536 5.046047 4.783551 3.991098 6.390682 5.057003 4.613775 2.585447 4.398695 1.088450 5.052740 4.173279 4.072540 4.368546 5.319180 5.828140 6.536450 6.716838 2.661357 3.373477 5.619028 4.574941 6.685741 7.198836 6.582589 6.026213 4.326492 5.255827 5.168868 1.794069 0.000000 5.190073 6.691407 4.327135 6.713736 5.373731 5.791498 4.491474 5.593921 6.952148 6.088063 3.169821 5.778304 2.153257 5.851032 1.096721 2.859314 4.652770 5.411643 4.570501 6.193693 5.111651 6.317294 4.554353 5.827314 4.689020 6.283774 7.042942 7.068784 7.889669 6.208857 5.527541 7.116283 3.376195 6.865983 5.986377 0.000000 4.180939 5.828764 2.656986 5.418056 3.825712 5.689282 4.574790 5.283363 7.071152 5.763659 3.236920 5.019120 2.148690 4.488001 1.094038 2.742182 3.032164 3.959423 3.126418 4.958417 4.021147 5.128650 2.842633 4.390869 5.096630 6.083912 7.293384 7.361783 7.850490 6.097685 4.969348 6.660348 3.483789 5.518334 4.594685 1.755564 0.000000 4.383525 6.305202 4.070179 5.242274 4.367669 5.078547 4.115870 5.170854 6.360585 4.956976 2.624026 5.257136 2.169388 5.032434 1.092713 3.484777 3.624478 4.032753 3.834833 4.679085 4.113216 5.039305 3.809604 4.467398 4.654117 6.075929 6.721922 6.407062 7.197046 4.993745 4.261699 5.953263 2.337528 5.920401 5.466363 1.772517 1.779163 0.000000 3.423480 4.089048 2.651250 6.010535 4.004703 4.999588 3.790512 3.979140 6.256075 5.601645 3.195541 3.619880 2.138755 3.836916 2.801930 1.095855 4.524164 5.380433 5.074979 6.715989 6.285643 7.177727 3.423224 5.133456 4.133358 4.441008 6.197203 6.862543 6.951885 6.262846 5.036506 6.351254 4.082612 4.893056 3.476741 3.255894 2.560221 3.764322 0.000000 4.672125 5.267779 4.228470 7.311747 5.536076 5.270845 3.812317 4.478493 6.284900 6.111245 3.242256 4.674047 2.152882 5.401635 2.786596 1.096296 5.746001 6.585247 6.045734 7.757857 7.050360 8.121517 4.916651 6.484560 3.722483 4.781908 6.038804 6.730621 7.161155 6.566847 5.748941 7.003849 4.139066 6.430867 5.158170 2.670531 3.031172 3.817909 1.760244 0.000000 3.468288 3.651622 4.224450 6.567561 4.933964 3.923384 2.620946 2.859287 4.916365 4.931523 2.669353 3.103102 2.173586 4.387155 3.490824 1.090087 5.847200 6.444442 6.551532 7.726123 7.594570 8.396214 4.758776 5.944861 2.644428 3.063095 4.655849 5.562408 5.672099 5.575086 4.705876 5.684200 3.750257 5.289655 4.169466 3.837927 3.767302 4.325558 1.772563 1.772087 0.000000 5.559477 7.331005 2.975147 5.531048 4.133894 7.612917 6.724608 7.247159 9.076469 7.335760 5.371744 6.661344 4.472284 5.298606 3.295863 4.983078 2.131792 3.300943 1.093629 3.960484 2.191770 3.495884 2.863460 4.375229 7.381316 8.120429 9.438817 9.346664 9.742699 7.641949 6.358564 8.095352 5.354282 6.175716 5.414084 3.720956 2.386806 3.355058 4.465997 5.237949 5.978407 0.000000 6.142963 7.834650 3.368558 5.412675 4.188350 8.595055 7.899514 8.170557 10.104136 8.142128 6.653920 7.327406 5.871714 5.486182 4.884887 6.287835 2.121206 3.126170 1.097474 3.634450 2.184771 2.935651 3.057979 4.290655 8.672752 9.057752 10.547879 10.443159 10.635076 8.530189 7.086157 8.734375 6.610353 6.171212 5.576057 5.430899 3.932703 4.870163 5.584322 6.670553 7.185505 1.747773 0.000000 5.875936 7.889415 5.541509 3.016003 4.121452 7.766746 7.809844 7.949949 9.118814 6.629088 6.828616 7.206384 6.886782 5.355523 6.319221 7.878655 3.295849 2.131501 3.949175 1.094149 3.495915 2.193150 4.374925 2.873599 8.826868 8.997195 9.940280 9.267360 9.359429 6.789414 5.633910 6.875058 6.290302 5.409676 6.139356 7.224964 5.939519 5.681976 7.499112 8.647600 8.466692 4.927359 4.340203 0.000000 5.507206 7.710302 5.393143 3.303066 4.198670 6.903746 6.826027 7.273607 8.219287 5.815822 5.711500 6.818495 5.834222 5.399723 5.155904 7.033456 3.135627 2.118077 3.654438 1.097469 2.952483 2.186296 4.285619 3.031308 7.767841 8.353507 9.021575 8.225522 8.613138 5.781702 4.868409 6.283188 5.015020 5.676551 6.239111 5.988642 5.006963 4.334698 6.860670 7.719046 7.675886 4.378800 4.425552 1.746628 0.000000 6.258474 8.387411 4.817524 5.275690 4.911171 7.761900 7.135886 7.870646 9.140790 7.121828 5.710941 7.497473 5.269747 6.203992 4.013126 6.315120 2.843220 3.066787 2.160573 2.778243 1.096273 2.162952 4.160038 4.428123 7.864056 8.878966 9.704016 9.162438 9.787659 7.117324 6.175066 7.875248 5.219430 6.878586 6.704081 4.470611 3.674725 3.358254 6.106407 6.654853 7.240550 2.433086 3.063748 3.826756 2.760899 0.000000 7.432199 9.433532 5.295887 6.270325 5.722581 9.298102 8.623862 9.237640 10.726963 8.682460 7.208551 8.685583 6.582403 7.098590 5.277151 7.387891 3.416055 3.867957 2.170839 3.497573 1.092887 2.174536 4.783675 5.343547 9.348178 10.213900 11.256865 10.822321 11.345621 8.768870 7.681171 9.375913 6.844427 7.751683 7.440174 5.617898 4.669980 4.856031 6.983058 7.645564 8.366934 2.596570 2.441285 4.334903 3.894563 1.758102 0.000000 6.992681 8.946839 5.336315 4.887496 4.919620 9.190832 8.865888 9.135664 10.643297 8.309202 7.654930 8.329692 7.290798 6.334729 6.347387 8.097907 3.085078 2.862964 2.774012 2.162285 2.160958 1.096209 4.463882 4.198940 9.782014 10.148095 11.319566 10.830998 11.039872 8.511410 7.249021 8.739673 7.259252 6.669962 6.808091 7.036795 5.695358 5.874748 7.562218 8.649966 8.898748 3.819295 2.737227 2.428457 3.063106 3.062940 2.517410 0.000000 7.463458 9.602499 6.274398 5.301094 5.722538 9.153793 8.863765 9.367895 10.516898 8.179622 7.585204 8.805275 7.372771 7.109359 6.322273 8.427755 3.869708 3.416255 3.495866 2.170816 2.174763 1.092912 5.345961 4.785013 9.736782 10.427029 11.248136 10.525671 10.972223 8.152765 7.198918 8.685572 6.976809 7.465464 7.737873 6.923555 5.924417 5.602321 8.102913 8.927154 9.250212 4.334896 3.881298 2.606528 2.434536 2.520984 2.476287 1.757342 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:-1.2958,-.6807,.8638;-2.9119,-.7662,2.4262;1.3356,1.2185,2.0872;1.1089,-2.8107,-.0738;.9549,-.9314,1.2874;-3.5643,-.5183,-1.204;-3.0905,.8821,-.9416;-3.4918,-.019,.2461;-4.9706,-.7008,-1.7498;-2.5892,-1.5645,-1.7119;-1.699,1.3313,-1.2394;-2.5707,-.523,1.289;-1.0077,2.2458,-.5512;-.3438,-1.1514,1.8387;.3631,2.6925,-.9899;-1.5078,2.8879,.7148;2.7991,.1849,.4334;2.7278,-.991,-.2068;3.8513,1.2184,.2089;3.6919,-1.4645,-1.2419;4.6003,.9164,-1.1032;4.952,-.5771,-1.2282;1.6472,.2893,1.3805;1.5294,-1.7376,.2853;-3.8407,1.652,-1.1139;-4.4505,.2091,.6961;-5.6536,.0681,-1.3797;-4.9619,-.645,-2.8434;-5.3736,-1.6777,-1.4652;-2.549,-1.525,-2.8055;-1.5823,-1.4289,-1.3252;-2.9257,-2.5662,-1.4282;-1.2406,.8931,-2.123;-.4963,-2.2164,2.0101;-.4489,-.5895,2.7649;.3496,3.7498,-1.2809;1.0747,2.6065,-.1633;.7338,2.1116,-1.8379;-.8335,2.6427,1.5432;-1.511,3.9801,.6209;-2.5135,2.5645,.9835;3.4021,2.2155,.1932;4.5438,1.2157,1.0603;3.9399,-2.5164,-1.0714;3.2025,-1.4305,-2.2236;3.9664,1.2084,-1.9486;5.5065,1.5245,-1.1618;5.5829,-.8672,-.3799;5.5392,-.7532,-2.133; 0.3992521 0.1595074 0.1511540 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= 1.47D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.80D-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= 694 694 694 694 694 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08971373713 -1095.08971373734 -0.000000000206 -1095.08971374 2 1.090471618115e+03 -6.979771623631e+03 2.580307104234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 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 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. 15177 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.67% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.42D+02 5.88D+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= 8.13D+01 1.96D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 8.61D-01 1.34D-01. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 3.34D-03 7.53D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 9.43D-06 2.44D-04. 121 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 1.34D-08 8.48D-06. 34 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 1.46D-11 3.31D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 1.71D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 893 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.464 18.543 232.058 -9.091 18.073 210.047 323.345 27.647 380.664 -8.528 51.231 343.183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63938.800S Fri Sep 6 13:34:49 2024 -19.16972 -19.13815 -19.13754 -19.10695 -14.37338 -10.30994 -10.30910 -10.30267 -10.27649 -10.21699 -10.21616 -10.20100 -10.19978 -10.19972 -10.19165 -10.19144 -10.19076 -10.19029 -10.17747 -10.16776 -10.16493 -10.16222 -10.16028 -10.15734 -1.11649 -1.09187 -1.07645 -1.02404 -0.97690 -0.88758 -0.87944 -0.81145 -0.80970 -0.78073 -0.74969 -0.73386 -0.70409 -0.69509 -0.69191 -0.68008 -0.66690 -0.64167 -0.62857 -0.59141 -0.57651 -0.56924 -0.56124 -0.52608 -0.51302 -0.50534 -0.49198 -0.48715 -0.48653 -0.47781 -0.47399 -0.46427 -0.45956 -0.45791 -0.45322 -0.44774 -0.44199 -0.43729 -0.43185 -0.42446 -0.41769 -0.41611 -0.41302 -0.40824 -0.40573 -0.39132 -0.38689 -0.38498 -0.38170 -0.37078 -0.36497 -0.35891 -0.35634 -0.35506 -0.35093 -0.33570 -0.31907 -0.31395 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1.96003 1.96624 1.97862 1.98568 1.98923 2.00562 2.01505 2.02294 2.03137 2.05050 2.05951 2.06816 2.07914 2.08737 2.09757 2.09850 2.12052 2.12501 2.14723 2.15552 2.16134 2.17871 2.18424 2.19023 2.19811 2.20424 2.20946 2.22141 2.23471 2.24804 2.25408 2.25666 2.25883 2.27649 2.29947 2.30900 2.32076 2.32816 2.33055 2.35490 2.39228 2.39695 2.42323 2.43604 2.43861 2.45097 2.45354 2.47549 2.48357 2.48837 2.49332 2.50209 2.50893 2.51409 2.51856 2.52410 2.52891 2.53204 2.53899 2.54977 2.55294 2.55883 2.56482 2.57315 2.57838 2.58692 2.59980 2.60987 2.61491 2.63348 2.63372 2.65096 2.65592 2.66936 2.67586 2.68136 2.69762 2.70412 2.71113 2.71734 2.73367 2.74899 2.75142 2.75663 2.76229 2.76691 2.77387 2.78807 2.79175 2.80714 2.80924 2.81656 2.82089 2.82808 2.84450 2.85612 2.86372 2.87517 2.88264 2.88800 2.89587 2.89800 2.90879 2.91805 2.92297 2.92650 2.93709 2.93872 2.94332 2.95470 2.96618 2.97842 2.98053 3.00556 3.01830 3.02609 3.03956 3.05607 3.07849 3.09240 3.09721 3.11965 3.13162 3.14435 3.16953 3.17921 3.18614 3.21185 3.22429 3.23769 3.26040 3.26103 3.28494 3.29609 3.34005 3.35274 3.36249 3.37177 3.38122 3.39123 3.42185 3.47970 3.48651 3.50638 3.53939 3.57709 3.59135 3.60377 3.64181 3.68716 3.71280 3.72390 3.74096 3.75676 3.77875 3.78793 3.79505 3.81467 3.83213 3.84185 3.84236 3.84437 3.84982 3.85713 3.85878 3.86952 3.87544 3.94566 3.96298 4.02937 4.08494 4.11671 4.12208 4.14822 4.21452 4.22372 4.26753 4.27160 4.29552 4.30749 4.33519 4.46302 4.57561 4.62153 4.96171 5.02833 5.08754 5.10918 5.12286 5.12974 5.23315 5.25974 5.29361 5.46216 5.66890 5.77642 5.84830 5.89676 23.65739 23.73429 23.81368 23.82042 23.85302 23.87156 23.87627 23.89582 23.91210 23.92126 23.93507 23.94298 23.95443 23.96745 23.99077 24.00335 24.00642 24.19883 24.28837 35.55380 49.95255 50.01394 50.04410 50.07360 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 0.021837 -0.241848 -0.255038 -0.259574 0.275410 0.004521 0.117879 -0.245662 -0.223949 -0.568794 -0.612969 -0.020389 0.864011 -0.144602 -0.699748 -0.789088 0.554549 0.634495 -0.532092 -0.623219 -0.311709 -0.295779 -0.234191 -0.381723 0.163290 0.168342 0.135473 0.150358 0.151891 0.141149 0.153417 0.149357 0.116847 0.210243 0.199582 0.150700 0.127498 0.130192 0.184647 0.142782 0.151514 0.168450 0.180775 0.183943 0.181534 0.155945 0.154316 0.160076 0.155349 -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 0.021837 -0.241848 -0.255038 -0.259574 0.275410 0.004521 0.281169 -0.077320 0.213773 -0.124871 -0.496123 -0.020389 0.864011 0.265223 -0.291357 -0.310145 0.554549 0.634495 -0.182866 -0.257742 -0.001448 0.019646 -0.234191 -0.381723 0.00000 1.47301122e+00 4.80803142e-01 -1.37790370e+00 2.59464281e+02 1.85428386e+01 2.32058044e+02 -9.09090640e+00 1.80734850e+01 2.10046758e+02 -5.1116 0.0005 0.0008 0.0011 3.1347 5.8541 14.1657 23.7255 32.5730 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 13.7499 23.7121 32.5142 49.0980 55.6699 78.4059 88.1203 103.0523 117.8359 125.5609 130.5552 145.6814 160.6877 183.8165 195.7136 214.6077 222.4042 226.0355 242.9471 256.0397 271.0215 279.9372 288.8365 291.0987 330.0110 339.9195 343.9444 393.2237 411.7065 423.0180 447.4775 464.0237 466.1074 480.2199 503.7543 523.8268 554.4470 581.2120 621.7734 659.4354 663.7535 730.1286 741.9221 756.6663 774.2546 794.0459 830.8831 835.7991 836.9824 846.0913 859.6266 872.5501 880.6468 915.7229 941.3852 954.0921 969.7427 974.3990 979.7647 986.7742 991.1949 1009.9036 1012.3581 1013.2171 1051.0937 1072.5655 1085.3254 1091.6585 1095.3753 1099.8058 1106.9421 1149.9533 1154.8533 1174.9452 1181.6978 1192.4266 1208.5162 1223.5915 1226.7894 1251.0055 1261.8446 1290.3142 1298.6399 1334.2357 1341.8660 1354.0574 1366.5973 1370.3488 1380.6668 1382.5240 1409.5874 1411.3012 1414.8650 1415.3044 1420.7090 1422.8894 1429.7673 1438.2752 1468.5589 1472.5000 1476.0782 1487.7038 1489.1167 1490.2324 1493.3138 1495.1983 1497.0555 1500.7752 1503.7174 1513.4470 1515.1969 1711.1629 1723.4050 1755.3344 1772.9158 1832.2050 3006.2018 3009.3402 3010.1184 3011.5153 3013.1781 3016.6079 3022.7840 3024.2935 3055.3390 3059.9939 3060.5542 3066.0246 3071.0286 3073.4237 3074.9860 3075.0961 3086.3910 3091.0066 3091.6267 3094.9277 3116.9337 3122.0098 3152.2524 3152.5780 3165.3836 4.0074 4.6907 3.9543 9.6141 3.4805 4.5575 4.0204 3.1275 3.7369 3.0464 2.9455 3.7028 1.3169 2.6836 1.6638 1.2275 2.9391 2.6734 2.3824 2.4645 2.4159 1.8934 2.1131 2.1698 3.5732 5.1051 2.9454 2.5546 4.0702 2.7946 3.3196 2.3771 2.9130 4.1307 3.7240 4.1822 2.8836 3.7364 6.1274 5.8224 4.0813 3.8724 3.2824 5.6246 4.1696 3.8103 3.4132 3.4213 2.6225 1.9244 2.4008 2.6806 2.7236 1.6312 2.3756 3.8200 1.4240 1.5245 2.6860 2.1957 2.3323 1.7481 1.5023 1.6980 2.1838 2.2129 1.4973 3.8192 1.4131 1.9852 1.6599 1.7969 1.1384 2.2185 1.7693 2.1585 2.3449 2.3750 2.3409 1.8012 1.2751 2.8133 1.2263 1.8204 1.3199 1.4206 1.4275 1.3311 1.3896 1.5804 2.1405 1.6447 1.6262 3.0160 1.2757 1.8001 1.5244 1.5238 1.0938 1.0667 1.0635 1.0453 1.0656 1.0741 1.0592 1.0884 1.0485 1.0896 1.0763 1.1346 1.0529 9.0458 6.7742 10.9254 12.7512 12.4254 1.0408 1.0726 1.0712 1.0410 1.0356 1.0663 1.0422 1.0614 1.0978 1.0905 1.0921 1.0897 1.1011 1.0947 1.1013 1.1033 1.0980 1.0565 1.0903 1.1023 1.0974 1.0880 1.1111 1.0953 1.0882 0.0004 0.0016 0.0025 0.0137 0.0064 0.0165 0.0184 0.0196 0.0306 0.0283 0.0296 0.0463 0.0200 0.0534 0.0375 0.0333 0.0857 0.0805 0.0828 0.0952 0.1046 0.0874 0.1039 0.1083 0.2293 0.3475 0.2053 0.2327 0.4065 0.2946 0.3916 0.3016 0.3729 0.5613 0.5568 0.6761 0.5223 0.7437 1.3957 1.4918 1.0594 1.2163 1.0645 1.8974 1.4727 1.4155 1.3883 1.4081 1.0824 0.8117 1.0453 1.2024 1.2445 0.8059 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Gaussian 16 6-Sep-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 geom=check guess=readoutput=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 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetramethrin_RS CONF106 gas 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 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2958,-.6807,.8638;-2.9119,-.7662,2.4262;1.3356,1.2185,2.0872;1.1089,-2.8107,-.0738;.9549,-.9314,1.2874;-3.5643,-.5183,-1.204;-3.0905,.8821,-.9416;-3.4918,-.019,.2461;-4.9706,-.7008,-1.7498;-2.5892,-1.5645,-1.7119;-1.699,1.3313,-1.2394;-2.5707,-.523,1.289;-1.0077,2.2458,-.5512;-.3438,-1.1514,1.8387;.3631,2.6925,-.9899;-1.5078,2.8879,.7148;2.7991,.1849,.4334;2.7278,-.991,-.2068;3.8513,1.2184,.2089;3.6919,-1.4645,-1.2419;4.6003,.9164,-1.1032;4.952,-.5771,-1.2282;1.6472,.2893,1.3805;1.5294,-1.7376,.2853;-3.8407,1.652,-1.1139;-4.4505,.2091,.6961;-5.6536,.0681,-1.3797;-4.9619,-.645,-2.8434;-5.3736,-1.6777,-1.4652;-2.549,-1.525,-2.8055;-1.5823,-1.4289,-1.3252;-2.9257,-2.5662,-1.4282;-1.2406,.8931,-2.123;-.4963,-2.2164,2.0101;-.4489,-.5895,2.7649;.3496,3.7498,-1.2809;1.0747,2.6065,-.1633;.7338,2.1116,-1.8379;-.8335,2.6427,1.5432;-1.511,3.9801,.6209;-2.5135,2.5645,.9835;3.4021,2.2155,.1932;4.5438,1.2157,1.0603;3.9399,-2.5164,-1.0714;3.2025,-1.4305,-2.2236;3.9664,1.2084,-1.9486;5.5065,1.5245,-1.1618;5.5829,-.8672,-.3799;5.5392,-.7532,-2.133; 0.3992521 0.1595074 0.1511540 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= 1.47D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.80D-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= 694 694 694 694 694 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08971373737 -1095.08971374 1 1.090471618303e+03 -6.979771623717e+03 2.580307104131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.04892 0.05378 0.05633 0.06100 0.06485 0.06599 0.07186 0.07355 0.07624 0.07769 0.08447 0.08687 0.09162 0.09374 0.09563 0.09862 0.10044 0.10388 0.10622 0.11016 0.11301 0.11954 0.12246 0.12537 0.12677 0.13038 0.13339 0.13555 0.13811 0.14161 0.14550 0.14709 0.14982 0.15258 0.15534 0.15930 0.15966 0.16211 0.16449 0.16830 0.17012 0.17223 0.17249 0.17792 0.18032 0.18162 0.18535 0.18781 0.18964 0.19136 0.19385 0.19816 0.20054 0.20251 0.20530 0.20695 0.20838 0.21013 0.21347 0.21451 0.21689 0.21971 0.22123 0.22598 0.22731 0.23087 0.23312 0.23485 0.23606 0.23991 0.24185 0.24539 0.24688 0.25068 0.25419 0.25567 0.25891 0.25925 0.26279 0.26592 0.26791 0.27080 0.27316 0.27458 0.27702 0.27900 0.28297 0.28791 0.29050 0.29286 0.29573 0.29945 0.30146 0.30394 0.30668 0.30987 0.31482 0.31924 0.32444 0.32956 0.33264 0.33633 0.33802 0.34243 0.34769 0.34805 0.35372 0.35973 0.36007 0.36502 0.37045 0.37419 0.37608 0.37986 0.38516 0.38828 0.39065 0.39213 0.40087 0.40438 0.40866 0.41162 0.41608 0.42161 0.42882 0.43207 0.44168 0.44481 0.45609 0.45699 0.46416 0.46884 0.47076 0.47330 0.48230 0.48748 0.49714 0.49988 0.51359 0.51443 0.52414 0.52889 0.54043 0.54795 0.55321 0.55379 0.55859 0.56057 0.57189 0.58037 0.58738 0.59199 0.59577 0.60074 0.60616 0.61191 0.61606 0.61769 0.62097 0.62907 0.63271 0.63911 0.64492 0.65336 0.65608 0.65981 0.66294 0.66781 0.67156 0.67324 0.67587 0.68317 0.68393 0.68910 0.69110 0.69367 0.69688 0.70330 0.70961 0.71019 0.71212 0.71551 0.72293 0.72688 0.72854 0.73307 0.74022 0.74502 0.74911 0.75030 0.75339 0.75921 0.76055 0.76548 0.76972 0.78047 0.78277 0.78931 0.79358 0.80262 0.81243 0.81357 0.81637 0.82375 0.83522 0.83906 0.84210 0.84463 0.85599 0.87123 0.89050 0.89791 0.90445 0.91438 0.91549 0.92630 0.93886 0.94467 0.95526 0.96357 0.96834 0.97630 0.99506 0.99653 1.00489 1.01920 1.02433 1.03872 1.04554 1.05485 1.06411 1.06791 1.08285 1.09250 1.09681 1.10780 1.11737 1.12440 1.13792 1.14291 1.15352 1.16859 1.17577 1.18454 1.19692 1.20426 1.21186 1.21794 1.22508 1.23116 1.23965 1.25131 1.25463 1.26676 1.27106 1.27924 1.29184 1.30169 1.30554 1.31608 1.33268 1.34495 1.35521 1.35947 1.36833 1.37331 1.38968 1.39637 1.40058 1.40343 1.41248 1.43673 1.44494 1.45114 1.45833 1.46800 1.47230 1.47944 1.48390 1.49190 1.49889 1.50332 1.51073 1.51496 1.51970 1.52463 1.54424 1.54981 1.55005 1.55369 1.56079 1.56393 1.57591 1.57996 1.58712 1.58933 1.60578 1.61092 1.61453 1.62464 1.62676 1.62769 1.63641 1.64205 1.64467 1.65019 1.65924 1.66091 1.66732 1.67041 1.67505 1.67683 1.68623 1.69897 1.70412 1.71113 1.72039 1.72473 1.73190 1.73700 1.73829 1.74443 1.75049 1.75601 1.76266 1.76979 1.77575 1.78491 1.79064 1.79810 1.80337 1.81393 1.82377 1.82708 1.83187 1.83694 1.84911 1.85963 1.86934 1.87520 1.88472 1.89904 1.90688 1.91036 1.92300 1.92664 1.93294 1.94035 1.94242 1.96003 1.96624 1.97862 1.98568 1.98923 2.00562 2.01505 2.02294 2.03137 2.05050 2.05951 2.06816 2.07914 2.08737 2.09757 2.09850 2.12052 2.12501 2.14723 2.15552 2.16134 2.17871 2.18424 2.19023 2.19811 2.20424 2.20946 2.22141 2.23471 2.24804 2.25408 2.25666 2.25883 2.27649 2.29947 2.30900 2.32076 2.32816 2.33055 2.35490 2.39228 2.39695 2.42323 2.43604 2.43861 2.45097 2.45354 2.47549 2.48357 2.48837 2.49332 2.50209 2.50893 2.51409 2.51856 2.52410 2.52891 2.53204 2.53899 2.54977 2.55294 2.55883 2.56482 2.57315 2.57838 2.58692 2.59980 2.60987 2.61491 2.63348 2.63372 2.65096 2.65592 2.66936 2.67586 2.68136 2.69762 2.70412 2.71113 2.71734 2.73367 2.74899 2.75142 2.75663 2.76229 2.76691 2.77387 2.78807 2.79175 2.80714 2.80924 2.81656 2.82089 2.82808 2.84450 2.85612 2.86372 2.87517 2.88264 2.88800 2.89587 2.89800 2.90879 2.91805 2.92297 2.92650 2.93709 2.93872 2.94332 2.95470 2.96618 2.97842 2.98053 3.00556 3.01830 3.02609 3.03956 3.05607 3.07849 3.09240 3.09721 3.11965 3.13162 3.14435 3.16953 3.17921 3.18614 3.21185 3.22429 3.23769 3.26040 3.26103 3.28494 3.29609 3.34005 3.35274 3.36249 3.37177 3.38122 3.39123 3.42185 3.47970 3.48651 3.50638 3.53939 3.57709 3.59135 3.60377 3.64181 3.68716 3.71280 3.72390 3.74096 3.75676 3.77875 3.78793 3.79505 3.81467 3.83213 3.84185 3.84236 3.84437 3.84982 3.85713 3.85878 3.86952 3.87544 3.94566 3.96298 4.02937 4.08494 4.11671 4.12208 4.14822 4.21452 4.22372 4.26753 4.27160 4.29552 4.30749 4.33519 4.46302 4.57561 4.62153 4.96171 5.02833 5.08754 5.10918 5.12286 5.12974 5.23315 5.25974 5.29361 5.46216 5.66890 5.77642 5.84830 5.89676 23.65739 23.73429 23.81368 23.82042 23.85302 23.87156 23.87627 23.89582 23.91210 23.92126 23.93507 23.94298 23.95443 23.96745 23.99077 24.00335 24.00642 24.19883 24.28837 35.55380 49.95255 50.01394 50.04410 50.07360 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 0.021837 -0.241848 -0.255038 -0.259574 0.275410 0.004521 0.117879 -0.245662 -0.223949 -0.568794 -0.612969 -0.020389 0.864011 -0.144602 -0.699748 -0.789088 0.554549 0.634495 -0.532092 -0.623219 -0.311709 -0.295779 -0.234191 -0.381723 0.163290 0.168342 0.135473 0.150358 0.151891 0.141149 0.153417 0.149357 0.116847 0.210243 0.199582 0.150700 0.127498 0.130192 0.184647 0.142782 0.151514 0.168450 0.180775 0.183943 0.181534 0.155945 0.154316 0.160076 0.155349 -0.00000 3.7440 1.2221 -3.5023 5.2704 -127.1280 -151.5249 -152.2021 -1.8530 5.3042 -1.9665 16.4903 -7.9065 -8.5838 -1.8530 5.3042 -1.9665 61.3244 17.9751 -13.4763 -5.5272 3.6032 -40.3144 28.2876 -16.1322 8.0455 -14.0154 -6982.5499 -2190.2021 -1667.0884 -34.4017 45.1944 37.0133 -20.8692 34.0293 1.8111 -1560.5871 -1575.6860 -644.3816 46.3416 -16.8468 -33.1195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Tetramethrin_RS CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.0897137 RMSD=2.749e-09 Dipole=-1.3604126,1.231245,0.9658498 Quadrupole=12.704194,-5.1938921,-7.5103019,1.4399859,2.8009698,0.2758884 PG=C01 [X(C19H25N1O4)] 0 1.2217917136 -1.1374955938 -0.4001786217 0 2.7491618395 -2.1295183136 -1.7205265618 0 -1.2955096547 0.1680347948 -2.3968820202 0 -1.3063703961 -2.296421584 1.4608752934 0 -1.0595073223 -1.3443147695 -0.6464955191 0 3.5913160262 -0.2073800551 1.3226996851 0 3.2251593157 0.9256418434 0.4079837336 0 3.4924332682 -0.474141748 -0.1860154092 0 5.0015458435 -0.2353444779 1.8878705888 0 2.5568174059 -0.7734011026 2.2781203243 0 1.8920063054 1.5949271535 0.447683795 0 2.4838329437 -1.330979099 -0.8482633696 0 1.248220134 2.1197136934 -0.60021227 0 0.1885188474 -1.9293286871 -1.0194028671 0 -0.0578390447 2.8535258018 -0.4364678432 0 1.7400010221 2.0112143046 -2.0185029096 0 -2.7607923016 0.218756153 -0.4486442131 0 -2.7584232196 -0.496345041 0.685520683 0 -3.7104389468 1.326632573 -0.7591361584 0 -3.7087876213 -0.3093578264 1.819971519 0 -4.4192632282 1.7766132514 0.5327478314 0 -4.8890344598 0.575562514 1.3734356823 0 -1.6503122561 -0.2635971653 -1.3255438656 0 -1.6516721249 -1.4998323284 0.6221421046 0 4.0446730407 1.6052478193 0.1810043212 0 4.4445170689 -0.5881750565 -0.690136007 0 5.7285107629 0.1854690409 1.1884803704 0 5.0494175199 0.3471356354 2.8138615964 0 5.3070116994 -1.2606954469 2.1182600923 0 2.5720021807 -0.2019763902 3.2121391591 0 1.5476908251 -0.7470695068 1.8747037171 0 2.7941172176 -1.8133950172 2.5214105705 0 1.4407237247 1.6898018891 1.4327349283 0 0.2425453724 -2.951734884 -0.6471372825 0 0.2965129128 -1.9035776759 -2.1021764388 0 0.0584027221 3.9115694953 -0.7007200654 0 -0.8124803635 2.4445764038 -1.1148461224 0 -0.4354289243 2.7986788926 0.5874654966 0 1.0090090288 1.4596737688 -2.6204597969 0 1.8396013853 3.0044836092 -2.471669751 0 2.7011665775 1.5025971024 -2.0943978593 0 -3.178790576 2.156064735 -1.2339160479 0 -4.4403201895 0.9760308681 -1.4999471215 0 -4.0521450712 -1.2813860167 2.1866169765 0 -3.1723231638 0.151565907 2.6591335115 0 -3.7236832243 2.3809513209 1.1266825445 0 -5.2673091754 2.4203384144 0.2860924911 0 -5.5815095385 -0.028854007 0.7760811011 0 -5.445402125 0.920655414 2.2485481515 Gaussian 16 6-Sep-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 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:1.2218,-1.1375,-.4002;2.7492,-2.1295,-1.7205;-1.2955,.168,-2.3969;-1.3064,-2.2964,1.4609;-1.0595,-1.3443,-.6465;3.5913,-.2074,1.3227;3.2252,.9256,.408;3.4924,-.4741,-.186;5.0015,-.2353,1.8879;2.5568,-.7734,2.2781;1.892,1.5949,.4477;2.4838,-1.331,-.8483;1.2482,2.1197,-.6002;.1885,-1.9293,-1.0194;-.0578,2.8535,-.4365;1.74,2.0112,-2.0185;-2.7608,.2188,-.4486;-2.7584,-.4963,.6855;-3.7104,1.3266,-.7591;-3.7088,-.3094,1.82;-4.4193,1.7766,.5327;-4.889,.5756,1.3734;-1.6503,-.2636,-1.3255;-1.6517,-1.4998,.6221;4.0447,1.6052,.181;4.4445,-.5882,-.6901;5.7285,.1855,1.1885;5.0494,.3471,2.8139;5.307,-1.2607,2.1183;2.572,-.202,3.2121;1.5477,-.7471,1.8747;2.7941,-1.8134,2.5214;1.4407,1.6898,1.4327;.2425,-2.9517,-.6471;.2965,-1.9036,-2.1022;.0584,3.9116,-.7007;-.8125,2.4446,-1.1148;-.4354,2.7987,.5875;1.009,1.4597,-2.6205;1.8396,3.0045,-2.4717;2.7012,1.5026,-2.0944;-3.1788,2.1561,-1.2339;-4.4403,.976,-1.4999;-4.0521,-1.2814,2.1866;-3.1723,.1516,2.6591;-3.7237,2.381,1.1267;-5.2673,2.4203,.2861;-5.5815,-.0289,.7761;-5.4454,.9207,2.2485; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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_RS CONF106 gas 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 2213.9618251616 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 -0.0586376165 0.000000 2.249508 0.000000 3.468147 4.700593 0.000000 3.346376 5.157181 4.577767 0.000000 2.303860 4.034358 2.325242 2.325610 0.000000 3.073771 3.696629 6.152828 5.326398 5.176921 0.000000 2.987163 3.753816 5.373796 5.659067 4.962157 1.501504 0.000000 2.375230 2.376436 5.312694 5.390869 4.657189 1.535305 1.543912 0.000000 4.509500 4.656357 7.627236 6.649825 6.662521 1.519522 2.587181 2.575936 0.000000 3.014655 4.226728 6.130446 4.232222 4.685843 1.517694 2.613587 2.652715 2.533475 0.000000 2.938400 4.394012 4.504202 5.137973 4.306716 2.627093 1.492252 2.691466 3.885006 3.066178 0.000000 1.353131 1.211985 4.350712 4.542009 3.549105 2.683668 2.687017 1.479871 3.876303 3.176554 3.254330 0.000000 3.263453 4.643695 3.675273 5.502387 4.162600 3.821394 2.520031 3.454872 5.081762 4.285713 1.337142 3.673629 0.000000 1.441559 2.662432 2.915257 2.919115 1.427890 4.475442 4.405619 3.705125 5.872568 4.221216 4.180262 2.378188 4.206356 0.000000 4.191303 5.861637 3.547804 5.628561 4.320800 5.077415 3.899732 4.872426 6.367185 5.230680 2.483484 4.913222 1.507011 4.824542 0.000000 3.577973 4.272337 3.571387 6.319982 4.580309 4.417371 3.044996 3.550496 5.562774 5.184809 2.505689 3.618426 1.505048 4.351227 2.538612 0.000000 4.207463 6.123044 2.438290 3.476741 2.318773 6.608217 6.088113 6.296976 8.119076 6.057771 4.934145 5.483381 4.439459 3.693030 3.774668 5.092593 0.000000 4.175156 6.228147 3.476021 2.439243 2.319404 6.388168 6.156487 6.311361 7.856901 5.555620 5.104555 5.525428 4.954802 3.693870 4.446757 5.816822 1.340785 0.000000 5.525186 7.388890 3.139497 4.882061 3.764849 7.746151 7.044536 7.446652 9.238241 7.274171 5.737228 6.740909 5.024195 5.086344 3.972028 5.635774 1.491853 2.513288 0.000000 5.470420 7.586384 4.881974 3.138309 3.764742 7.317731 7.183213 7.477213 8.710913 6.299448 6.072756 6.819951 6.027404 5.086782 5.331489 7.057495 2.514800 1.491689 3.054221 0.000000 6.417467 8.468850 4.574723 5.209715 4.734846 8.290334 7.692653 8.256964 9.728102 7.629849 6.314457 7.695262 5.789791 6.113496 4.595774 6.670866 2.478018 2.819232 1.540740 2.552057 0.000000 6.589573 8.673644 5.224442 4.592540 4.736172 8.516567 8.178924 8.589690 9.937092 7.620949 6.919439 7.932844 6.629146 6.146682 5.639620 7.583565 2.824305 2.482281 2.549717 1.541253 1.539469 0.000000 3.141493 4.795106 1.208287 3.466238 1.406452 5.872906 5.309391 5.271687 7.387425 5.562934 4.375668 4.296307 3.822011 2.499937 3.611493 4.141157 1.494919 2.307913 2.663413 3.759479 3.909322 4.298605 0.000000 3.071355 5.025131 3.467440 1.207171 1.408647 5.445194 5.450897 5.307257 6.889580 4.580540 4.708039 4.392380 4.796315 2.503086 4.755280 5.550126 2.308739 1.495293 3.759701 2.661531 4.289831 3.918191 2.306894 0.000000 3.978577 4.386644 6.101527 6.744980 5.952926 2.189662 1.088571 2.182552 2.686406 3.502796 2.169147 3.480954 2.948749 5.366948 4.332444 3.211566 6.973749 7.138161 7.816857 8.152796 8.472975 9.071564 6.180221 6.502651 0.000000 3.282040 2.512304 6.035954 6.373199 5.555892 2.219113 2.232564 1.083330 2.660994 3.522537 3.546249 2.102628 4.190115 4.474442 5.672818 3.979421 7.254374 7.333704 8.377026 8.535500 9.254959 9.629527 6.136452 6.302120 2.393714 0.000000 4.958285 4.764243 7.886190 7.464820 7.196149 2.177142 2.724665 2.706357 1.093027 3.488035 4.153808 4.120179 5.197473 6.327608 6.575776 5.433811 8.645782 8.529120 9.705114 9.471338 10.292669 10.626319 7.808265 7.591316 2.422001 2.403407 0.000000 5.213914 5.655587 8.212309 7.015341 7.221775 2.158034 3.074221 3.478212 1.095004 2.784902 4.138240 4.775924 5.408053 6.595797 6.552153 6.088772 8.465211 8.136564 9.511089 8.838832 9.843922 10.044891 7.898991 7.288314 3.086146 3.676780 1.768945 0.000000 4.800701 4.694010 8.125335 6.726196 6.941429 2.164717 3.469759 3.036618 1.094410 2.797602 4.754752 4.095795 5.940627 6.040775 7.227384 6.367242 8.594605 8.227285 9.812650 9.070758 10.312105 10.386817 7.826771 7.121716 3.682403 3.013846 1.770182 1.770688 0.000000 3.968262 5.298867 6.823172 4.742932 5.420504 2.146861 3.092155 3.531108 2.767216 1.095056 3.366522 4.215364 4.655821 5.154676 5.437324 5.740214 6.482056 5.906258 7.587934 6.434126 7.744143 7.723501 6.198573 5.121713 3.823950 4.345482 3.769464 2.568606 3.130133 0.000000 2.331037 4.034895 5.212260 3.273746 3.675681 2.184577 2.786240 2.846590 3.491583 1.087095 2.764035 2.938003 3.799123 3.408950 4.569850 4.775162 4.989368 4.474331 6.235806 5.274955 6.616220 6.590300 4.550006 3.517312 3.825825 3.872370 4.338178 3.787003 3.802055 1.770614 0.000000 3.385961 4.253938 6.696321 4.262869 5.010598 2.156784 3.486358 3.100226 2.786460 1.094115 4.090331 3.418143 5.253920 4.397720 6.217946 6.029064 6.618752 5.994649 7.932907 6.711327 8.299144 8.127471 6.078971 4.844645 4.327645 3.813006 3.792470 3.136846 2.604351 1.767233 1.763196 0.000000 3.376554 5.122721 4.946586 4.841208 4.447496 2.869922 2.195055 3.393010 4.073425 2.833321 1.087650 3.926340 2.086805 4.547428 2.663431 3.479068 4.832836 4.792745 5.609872 5.537514 5.929330 6.427354 4.580215 4.515943 2.890421 4.326492 4.550582 4.090591 4.911574 2.832825 2.478935 3.910151 0.000000 2.076385 2.848040 3.893608 2.696719 2.068608 4.756680 5.004330 4.112526 6.037643 4.319505 4.958981 2.773206 5.170413 1.089410 5.816843 5.362265 4.371664 4.100089 5.826067 5.355541 6.744024 6.546576 3.356967 2.703174 5.992335 4.821289 6.580833 6.779903 6.012974 5.280299 3.594946 4.224456 5.225453 0.000000 2.083223 2.492427 2.629252 3.926691 2.066536 5.046047 4.783551 3.991098 6.390682 5.057003 4.613775 2.585447 4.398695 1.088450 5.052740 4.173279 4.072540 4.368546 5.319180 5.828140 6.536450 6.716838 2.661357 3.373477 5.619028 4.574941 6.685741 7.198836 6.582589 6.026213 4.326492 5.255827 5.168868 1.794069 0.000000 5.190073 6.691407 4.327135 6.713736 5.373731 5.791498 4.491474 5.593921 6.952148 6.088063 3.169821 5.778304 2.153257 5.851032 1.096721 2.859314 4.652770 5.411643 4.570501 6.193693 5.111651 6.317294 4.554353 5.827314 4.689020 6.283774 7.042942 7.068784 7.889669 6.208857 5.527541 7.116283 3.376195 6.865983 5.986377 0.000000 4.180939 5.828764 2.656986 5.418056 3.825712 5.689282 4.574790 5.283363 7.071152 5.763659 3.236920 5.019120 2.148690 4.488001 1.094038 2.742182 3.032164 3.959423 3.126418 4.958417 4.021147 5.128650 2.842633 4.390869 5.096630 6.083912 7.293384 7.361783 7.850490 6.097685 4.969348 6.660348 3.483789 5.518334 4.594685 1.755564 0.000000 4.383525 6.305202 4.070179 5.242274 4.367669 5.078547 4.115870 5.170854 6.360585 4.956976 2.624026 5.257136 2.169388 5.032434 1.092713 3.484777 3.624478 4.032753 3.834833 4.679085 4.113216 5.039305 3.809604 4.467398 4.654117 6.075929 6.721922 6.407062 7.197046 4.993745 4.261699 5.953263 2.337528 5.920401 5.466363 1.772517 1.779163 0.000000 3.423480 4.089048 2.651250 6.010535 4.004703 4.999588 3.790512 3.979140 6.256075 5.601645 3.195541 3.619880 2.138755 3.836916 2.801930 1.095855 4.524164 5.380433 5.074979 6.715989 6.285643 7.177727 3.423224 5.133456 4.133358 4.441008 6.197203 6.862543 6.951885 6.262846 5.036506 6.351254 4.082612 4.893056 3.476741 3.255894 2.560221 3.764322 0.000000 4.672125 5.267779 4.228470 7.311747 5.536076 5.270845 3.812317 4.478493 6.284900 6.111245 3.242256 4.674047 2.152882 5.401635 2.786596 1.096296 5.746001 6.585247 6.045734 7.757857 7.050360 8.121517 4.916651 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7.327406 5.871714 5.486182 4.884887 6.287835 2.121206 3.126170 1.097474 3.634450 2.184771 2.935651 3.057979 4.290655 8.672752 9.057752 10.547879 10.443159 10.635076 8.530189 7.086157 8.734375 6.610353 6.171212 5.576057 5.430899 3.932703 4.870163 5.584322 6.670553 7.185505 1.747773 0.000000 5.875936 7.889415 5.541509 3.016003 4.121452 7.766746 7.809844 7.949949 9.118814 6.629088 6.828616 7.206384 6.886782 5.355523 6.319221 7.878655 3.295849 2.131501 3.949175 1.094149 3.495915 2.193150 4.374925 2.873599 8.826868 8.997195 9.940280 9.267360 9.359429 6.789414 5.633910 6.875058 6.290302 5.409676 6.139356 7.224964 5.939519 5.681976 7.499112 8.647600 8.466692 4.927359 4.340203 0.000000 5.507206 7.710302 5.393143 3.303066 4.198670 6.903746 6.826027 7.273607 8.219287 5.815822 5.711500 6.818495 5.834222 5.399723 5.155904 7.033456 3.135627 2.118077 3.654438 1.097469 2.952483 2.186296 4.285619 3.031308 7.767841 8.353507 9.021575 8.225522 8.613138 5.781702 4.868409 6.283188 5.015020 5.676551 6.239111 5.988642 5.006963 4.334698 6.860670 7.719046 7.675886 4.378800 4.425552 1.746628 0.000000 6.258474 8.387411 4.817524 5.275690 4.911171 7.761900 7.135886 7.870646 9.140790 7.121828 5.710941 7.497473 5.269747 6.203992 4.013126 6.315120 2.843220 3.066787 2.160573 2.778243 1.096273 2.162952 4.160038 4.428123 7.864056 8.878966 9.704016 9.162438 9.787659 7.117324 6.175066 7.875248 5.219430 6.878586 6.704081 4.470611 3.674725 3.358254 6.106407 6.654853 7.240550 2.433086 3.063748 3.826756 2.760899 0.000000 7.432199 9.433532 5.295887 6.270325 5.722581 9.298102 8.623862 9.237640 10.726963 8.682460 7.208551 8.685583 6.582403 7.098590 5.277151 7.387891 3.416055 3.867957 2.170839 3.497573 1.092887 2.174536 4.783675 5.343547 9.348178 10.213900 11.256865 10.822321 11.345621 8.768870 7.681171 9.375913 6.844427 7.751683 7.440174 5.617898 4.669980 4.856031 6.983058 7.645564 8.366934 2.596570 2.441285 4.334903 3.894563 1.758102 0.000000 6.992681 8.946839 5.336315 4.887496 4.919620 9.190832 8.865888 9.135664 10.643297 8.309202 7.654930 8.329692 7.290798 6.334729 6.347387 8.097907 3.085078 2.862964 2.774012 2.162285 2.160958 1.096209 4.463882 4.198940 9.782014 10.148095 11.319566 10.830998 11.039872 8.511410 7.249021 8.739673 7.259252 6.669962 6.808091 7.036795 5.695358 5.874748 7.562218 8.649966 8.898748 3.819295 2.737227 2.428457 3.063106 3.062940 2.517410 0.000000 7.463458 9.602499 6.274398 5.301094 5.722538 9.153793 8.863765 9.367895 10.516898 8.179622 7.585204 8.805275 7.372771 7.109359 6.322273 8.427755 3.869708 3.416255 3.495866 2.170816 2.174763 1.092912 5.345961 4.785013 9.736782 10.427029 11.248136 10.525671 10.972223 8.152765 7.198918 8.685572 6.976809 7.465464 7.737873 6.923555 5.924417 5.602321 8.102913 8.927154 9.250212 4.334896 3.881298 2.606528 2.434536 2.520984 2.476287 1.757342 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:-1.2958,-.6807,.8638;-2.9119,-.7662,2.4262;1.3356,1.2185,2.0872;1.1089,-2.8107,-.0738;.9549,-.9314,1.2874;-3.5643,-.5183,-1.204;-3.0905,.8821,-.9416;-3.4918,-.019,.2461;-4.9706,-.7008,-1.7498;-2.5892,-1.5645,-1.7119;-1.699,1.3313,-1.2394;-2.5707,-.523,1.289;-1.0077,2.2458,-.5512;-.3438,-1.1514,1.8387;.3631,2.6925,-.9899;-1.5078,2.8879,.7148;2.7991,.1849,.4334;2.7278,-.991,-.2068;3.8513,1.2184,.2089;3.6919,-1.4645,-1.2419;4.6003,.9164,-1.1032;4.952,-.5771,-1.2282;1.6472,.2893,1.3805;1.5294,-1.7376,.2853;-3.8407,1.652,-1.1139;-4.4505,.2091,.6961;-5.6536,.0681,-1.3797;-4.9619,-.645,-2.8434;-5.3736,-1.6777,-1.4652;-2.549,-1.525,-2.8055;-1.5823,-1.4289,-1.3252;-2.9257,-2.5662,-1.4282;-1.2406,.8931,-2.123;-.4963,-2.2164,2.0101;-.4489,-.5895,2.7649;.3496,3.7498,-1.2809;1.0747,2.6065,-.1633;.7338,2.1116,-1.8379;-.8335,2.6427,1.5432;-1.511,3.9801,.6209;-2.5135,2.5645,.9835;3.4021,2.2155,.1932;4.5438,1.2157,1.0603;3.9399,-2.5164,-1.0714;3.2025,-1.4305,-2.2236;3.9664,1.2084,-1.9486;5.5065,1.5245,-1.1618;5.5829,-.8672,-.3799;5.5392,-.7532,-2.133; 0.3992521 0.1595074 0.1511540 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= 1.47D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 5.80D-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= 694 694 694 694 694 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.08971373736 -1095.08971374 1 1.090471618303e+03 -6.979771623717e+03 2.580307104131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323621630 LenY= 11323128124 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 3.0018 413.03 0.0004 0.000 89 90 0.70657 -1094.97939985 2 Singlet-A 3.6418 340.45 0.0000 0.000 86 90 0.53978 87 90 -0.44011 3 Singlet-A 3.8437 322.57 0.0012 0.000 86 90 0.23371 87 90 0.17098 88 90 0.63737 4 Singlet-A 4.1791 296.67 0.0037 0.000 83 90 -0.30002 86 90 0.33298 87 90 0.44327 88 90 -0.28435 5 Singlet-A 4.3639 284.11 0.0060 0.000 81 90 -0.31163 82 90 0.11901 83 90 0.51504 86 90 0.17554 87 90 0.24728 6 Singlet-A 4.7260 262.35 0.0002 0.000 85 90 0.69708 7 Singlet-A 5.0379 246.10 0.0154 0.000 81 90 -0.24469 83 90 -0.24167 84 90 0.60760 8 Singlet-A 5.0530 245.37 0.0001 0.000 81 90 0.14047 82 90 0.67252 84 90 0.13359 9 Singlet-A 5.4155 228.94 0.0460 0.000 81 90 -0.16051 89 91 -0.39667 89 92 0.51434 89 94 -0.11505 10 Singlet-A 5.4487 227.55 0.0077 0.000 89 91 0.51701 89 92 0.39840 89 93 -0.23690 PT22718S Fri Sep 6 14:23:41 2024 -19.16972 -19.13815 -19.13754 -19.10695 -14.37338 -10.30994 -10.30910 -10.30267 -10.27649 -10.21699 -10.21616 -10.20100 -10.19978 -10.19972 -10.19165 -10.19144 -10.19076 -10.19029 -10.17747 -10.16776 -10.16493 -10.16222 -10.16028 -10.15734 -1.11649 -1.09187 -1.07645 -1.02404 -0.97690 -0.88758 -0.87944 -0.81145 -0.80970 -0.78073 -0.74969 -0.73386 -0.70409 -0.69509 -0.69191 -0.68008 -0.66690 -0.64167 -0.62857 -0.59141 -0.57651 -0.56924 -0.56124 -0.52608 -0.51302 -0.50534 -0.49198 -0.48715 -0.48653 -0.47781 -0.47399 -0.46427 -0.45956 -0.45791 -0.45322 -0.44774 -0.44199 -0.43729 -0.43185 -0.42446 -0.41769 -0.41611 -0.41302 -0.40824 -0.40573 -0.39132 -0.38689 -0.38498 -0.38170 -0.37078 -0.36497 -0.35891 -0.35634 -0.35506 -0.35093 -0.33570 -0.31907 -0.31395 -0.30957 -0.30424 -0.29527 -0.28635 -0.28492 -0.26737 -0.23521 -0.10253 -0.01465 -0.01136 0.00071 0.00551 0.00690 0.00892 0.01497 0.01992 0.02077 0.02780 0.03100 0.03434 0.03785 0.04030 0.04203 0.04779 0.04892 0.05378 0.05633 0.06100 0.06485 0.06599 0.07186 0.07355 0.07624 0.07769 0.08447 0.08687 0.09162 0.09374 0.09563 0.09862 0.10044 0.10388 0.10622 0.11016 0.11301 0.11954 0.12246 0.12537 0.12677 0.13038 0.13339 0.13555 0.13811 0.14161 0.14550 0.14709 0.14982 0.15258 0.15534 0.15930 0.15966 0.16211 0.16449 0.16830 0.17012 0.17223 0.17249 0.17792 0.18032 0.18162 0.18535 0.18781 0.18964 0.19136 0.19385 0.19816 0.20054 0.20251 0.20530 0.20695 0.20838 0.21013 0.21347 0.21451 0.21689 0.21971 0.22123 0.22598 0.22731 0.23087 0.23312 0.23485 0.23606 0.23991 0.24185 0.24539 0.24688 0.25068 0.25419 0.25567 0.25891 0.25925 0.26279 0.26592 0.26791 0.27080 0.27316 0.27458 0.27702 0.27900 0.28297 0.28791 0.29050 0.29286 0.29573 0.29945 0.30146 0.30394 0.30668 0.30987 0.31482 0.31924 0.32444 0.32956 0.33264 0.33633 0.33802 0.34243 0.34769 0.34805 0.35372 0.35973 0.36007 0.36502 0.37045 0.37419 0.37608 0.37986 0.38516 0.38828 0.39065 0.39213 0.40087 0.40438 0.40866 0.41162 0.41608 0.42161 0.42882 0.43207 0.44168 0.44481 0.45609 0.45699 0.46416 0.46884 0.47076 0.47330 0.48230 0.48748 0.49714 0.49988 0.51359 0.51443 0.52414 0.52889 0.54043 0.54795 0.55321 0.55379 0.55859 0.56057 0.57189 0.58037 0.58738 0.59199 0.59577 0.60074 0.60616 0.61191 0.61606 0.61769 0.62097 0.62907 0.63271 0.63911 0.64492 0.65336 0.65608 0.65981 0.66294 0.66781 0.67156 0.67324 0.67587 0.68317 0.68393 0.68910 0.69110 0.69367 0.69688 0.70330 0.70961 0.71019 0.71212 0.71551 0.72293 0.72688 0.72854 0.73307 0.74022 0.74502 0.74911 0.75030 0.75339 0.75921 0.76055 0.76548 0.76972 0.78047 0.78277 0.78931 0.79358 0.80262 0.81243 0.81357 0.81637 0.82375 0.83522 0.83906 0.84210 0.84463 0.85599 0.87123 0.89050 0.89791 0.90445 0.91438 0.91549 0.92630 0.93886 0.94467 0.95526 0.96357 0.96834 0.97630 0.99506 0.99653 1.00489 1.01920 1.02433 1.03872 1.04554 1.05485 1.06411 1.06791 1.08285 1.09250 1.09681 1.10780 1.11737 1.12440 1.13792 1.14291 1.15352 1.16859 1.17577 1.18454 1.19692 1.20426 1.21186 1.21794 1.22508 1.23116 1.23965 1.25131 1.25463 1.26676 1.27106 1.27924 1.29184 1.30169 1.30554 1.31608 1.33268 1.34495 1.35521 1.35947 1.36833 1.37331 1.38968 1.39637 1.40058 1.40343 1.41248 1.43673 1.44494 1.45114 1.45833 1.46800 1.47230 1.47944 1.48390 1.49190 1.49889 1.50332 1.51073 1.51496 1.51970 1.52463 1.54424 1.54981 1.55005 1.55369 1.56079 1.56393 1.57591 1.57996 1.58712 1.58933 1.60578 1.61092 1.61453 1.62464 1.62676 1.62769 1.63641 1.64205 1.64467 1.65019 1.65924 1.66091 1.66732 1.67041 1.67505 1.67683 1.68623 1.69897 1.70412 1.71113 1.72039 1.72473 1.73190 1.73700 1.73829 1.74443 1.75049 1.75601 1.76266 1.76979 1.77575 1.78491 1.79064 1.79810 1.80337 1.81393 1.82377 1.82708 1.83187 1.83694 1.84911 1.85963 1.86934 1.87520 1.88472 1.89904 1.90688 1.91036 1.92300 1.92664 1.93294 1.94035 1.94242 1.96003 1.96624 1.97862 1.98568 1.98923 2.00562 2.01505 2.02294 2.03137 2.05050 2.05951 2.06816 2.07914 2.08737 2.09757 2.09850 2.12052 2.12501 2.14723 2.15552 2.16134 2.17871 2.18424 2.19023 2.19811 2.20424 2.20946 2.22141 2.23471 2.24804 2.25408 2.25666 2.25883 2.27649 2.29947 2.30900 2.32076 2.32816 2.33055 2.35490 2.39228 2.39695 2.42323 2.43604 2.43861 2.45097 2.45354 2.47549 2.48357 2.48837 2.49332 2.50209 2.50893 2.51409 2.51856 2.52410 2.52891 2.53204 2.53899 2.54977 2.55294 2.55883 2.56482 2.57315 2.57838 2.58692 2.59980 2.60987 2.61491 2.63348 2.63372 2.65096 2.65592 2.66936 2.67586 2.68136 2.69762 2.70412 2.71113 2.71734 2.73367 2.74899 2.75142 2.75663 2.76229 2.76691 2.77387 2.78807 2.79175 2.80714 2.80924 2.81656 2.82089 2.82808 2.84450 2.85612 2.86372 2.87517 2.88264 2.88800 2.89587 2.89800 2.90879 2.91805 2.92297 2.92650 2.93709 2.93872 2.94332 2.95470 2.96618 2.97842 2.98053 3.00556 3.01830 3.02609 3.03956 3.05607 3.07849 3.09240 3.09721 3.11965 3.13162 3.14435 3.16953 3.17921 3.18614 3.21185 3.22429 3.23769 3.26040 3.26103 3.28494 3.29609 3.34005 3.35274 3.36249 3.37177 3.38122 3.39123 3.42185 3.47970 3.48651 3.50638 3.53939 3.57709 3.59135 3.60377 3.64181 3.68716 3.71280 3.72390 3.74096 3.75676 3.77875 3.78793 3.79505 3.81467 3.83213 3.84185 3.84236 3.84437 3.84982 3.85713 3.85878 3.86952 3.87544 3.94566 3.96298 4.02937 4.08494 4.11671 4.12208 4.14822 4.21452 4.22372 4.26753 4.27160 4.29552 4.30749 4.33519 4.46302 4.57561 4.62153 4.96171 5.02833 5.08754 5.10918 5.12286 5.12974 5.23315 5.25974 5.29361 5.46216 5.66890 5.77642 5.84830 5.89676 23.65739 23.73429 23.81368 23.82042 23.85302 23.87156 23.87627 23.89582 23.91210 23.92126 23.93507 23.94298 23.95443 23.96745 23.99077 24.00335 24.00642 24.19883 24.28837 35.55380 49.95255 50.01394 50.04410 50.07360 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 0.021837 -0.241848 -0.255038 -0.259574 0.275410 0.004521 0.117879 -0.245662 -0.223949 -0.568794 -0.612969 -0.020389 0.864011 -0.144602 -0.699748 -0.789088 0.554549 0.634495 -0.532092 -0.623219 -0.311709 -0.295779 -0.234191 -0.381723 0.163290 0.168342 0.135473 0.150358 0.151891 0.141149 0.153417 0.149357 0.116847 0.210243 0.199582 0.150700 0.127498 0.130192 0.184647 0.142782 0.151514 0.168450 0.180775 0.183943 0.181534 0.155945 0.154316 0.160076 0.155349 -0.00000 3.7440 1.2221 -3.5023 5.2704 -127.1280 -151.5249 -152.2021 -1.8530 5.3042 -1.9665 16.4903 -7.9065 -8.5838 -1.8530 5.3042 -1.9665 61.3244 17.9751 -13.4763 -5.5272 3.6032 -40.3144 28.2876 -16.1322 8.0455 -14.0154 -6982.5499 -2190.2021 -1667.0884 -34.4017 45.1944 37.0133 -20.8692 34.0293 1.8111 -1560.5871 -1575.6860 -644.3816 46.3416 -16.8468 -33.1195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Tetramethrin_RS CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.0897137 RMSD=1.182e-09 PG=C01 [X(C19H25N1O4)] 0 1.2217917136 -1.1374955938 -0.4001786217 0 2.7491618395 -2.1295183136 -1.7205265618 0 -1.2955096547 0.1680347948 -2.3968820202 0 -1.3063703961 -2.296421584 1.4608752934 0 -1.0595073223 -1.3443147695 -0.6464955191 0 3.5913160262 -0.2073800551 1.3226996851 0 3.2251593157 0.9256418434 0.4079837336 0 3.4924332682 -0.474141748 -0.1860154092 0 5.0015458435 -0.2353444779 1.8878705888 0 2.5568174059 -0.7734011026 2.2781203243 0 1.8920063054 1.5949271535 0.447683795 0 2.4838329437 -1.330979099 -0.8482633696 0 1.248220134 2.1197136934 -0.60021227 0 0.1885188474 -1.9293286871 -1.0194028671 0 -0.0578390447 2.8535258018 -0.4364678432 0 1.7400010221 2.0112143046 -2.0185029096 0 -2.7607923016 0.218756153 -0.4486442131 0 -2.7584232196 -0.496345041 0.685520683 0 -3.7104389468 1.326632573 -0.7591361584 0 -3.7087876213 -0.3093578264 1.819971519 0 -4.4192632282 1.7766132514 0.5327478314 0 -4.8890344598 0.575562514 1.3734356823 0 -1.6503122561 -0.2635971653 -1.3255438656 0 -1.6516721249 -1.4998323284 0.6221421046 0 4.0446730407 1.6052478193 0.1810043212 0 4.4445170689 -0.5881750565 -0.690136007 0 5.7285107629 0.1854690409 1.1884803704 0 5.0494175199 0.3471356354 2.8138615964 0 5.3070116994 -1.2606954469 2.1182600923 0 2.5720021807 -0.2019763902 3.2121391591 0 1.5476908251 -0.7470695068 1.8747037171 0 2.7941172176 -1.8133950172 2.5214105705 0 1.4407237247 1.6898018891 1.4327349283 0 0.2425453724 -2.951734884 -0.6471372825 0 0.2965129128 -1.9035776759 -2.1021764388 0 0.0584027221 3.9115694953 -0.7007200654 0 -0.8124803635 2.4445764038 -1.1148461224 0 -0.4354289243 2.7986788926 0.5874654966 0 1.0090090288 1.4596737688 -2.6204597969 0 1.8396013853 3.0044836092 -2.471669751 0 2.7011665775 1.5025971024 -2.0943978593 0 -3.178790576 2.156064735 -1.2339160479 0 -4.4403201895 0.9760308681 -1.4999471215 0 -4.0521450712 -1.2813860167 2.1866169765 0 -3.1723231638 0.151565907 2.6591335115 0 -3.7236832243 2.3809513209 1.1266825445 0 -5.2673091754 2.4203384144 0.2860924911 0 -5.5815095385 -0.028854007 0.7760811011 0 -5.445402125 0.920655414 2.2485481515 Gaussian 16 6-Sep-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 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:1.2218,-1.1375,-.4002;2.7492,-2.1295,-1.7205;-1.2955,.168,-2.3969;-1.3064,-2.2964,1.4609;-1.0595,-1.3443,-.6465;3.5913,-.2074,1.3227;3.2252,.9256,.408;3.4924,-.4741,-.186;5.0015,-.2353,1.8879;2.5568,-.7734,2.2781;1.892,1.5949,.4477;2.4838,-1.331,-.8483;1.2482,2.1197,-.6002;.1885,-1.9293,-1.0194;-.0578,2.8535,-.4365;1.74,2.0112,-2.0185;-2.7608,.2188,-.4486;-2.7584,-.4963,.6855;-3.7104,1.3266,-.7591;-3.7088,-.3094,1.82;-4.4193,1.7766,.5327;-4.889,.5756,1.3734;-1.6503,-.2636,-1.3255;-1.6517,-1.4998,.6221;4.0447,1.6052,.181;4.4445,-.5882,-.6901;5.7285,.1855,1.1885;5.0494,.3471,2.8139;5.307,-1.2607,2.1183;2.572,-.202,3.2121;1.5477,-.7471,1.8747;2.7941,-1.8134,2.5214;1.4407,1.6898,1.4327;.2425,-2.9517,-.6471;.2965,-1.9036,-2.1022;.0584,3.9116,-.7007;-.8125,2.4446,-1.1148;-.4354,2.7987,.5875;1.009,1.4597,-2.6205;1.8396,3.0045,-2.4717;2.7012,1.5026,-2.0944;-3.1788,2.1561,-1.2339;-4.4403,.976,-1.4999;-4.0521,-1.2814,2.1866;-3.1723,.1516,2.6591;-3.7237,2.381,1.1267;-5.2673,2.4203,.2861;-5.5815,-.0289,.7761;-5.4454,.9207,2.2485; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetramethrin_RS CONF106 gas 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 2213.9618251616 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 -0.0586376165 0.000000 2.249508 0.000000 3.468147 4.700593 0.000000 3.346376 5.157181 4.577767 0.000000 2.303860 4.034358 2.325242 2.325610 0.000000 3.073771 3.696629 6.152828 5.326398 5.176921 0.000000 2.987163 3.753816 5.373796 5.659067 4.962157 1.501504 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8.865888 9.135664 10.643297 8.309202 7.654930 8.329692 7.290798 6.334729 6.347387 8.097907 3.085078 2.862964 2.774012 2.162285 2.160958 1.096209 4.463882 4.198940 9.782014 10.148095 11.319566 10.830998 11.039872 8.511410 7.249021 8.739673 7.259252 6.669962 6.808091 7.036795 5.695358 5.874748 7.562218 8.649966 8.898748 3.819295 2.737227 2.428457 3.063106 3.062940 2.517410 0.000000 7.463458 9.602499 6.274398 5.301094 5.722538 9.153793 8.863765 9.367895 10.516898 8.179622 7.585204 8.805275 7.372771 7.109359 6.322273 8.427755 3.869708 3.416255 3.495866 2.170816 2.174763 1.092912 5.345961 4.785013 9.736782 10.427029 11.248136 10.525671 10.972223 8.152765 7.198918 8.685572 6.976809 7.465464 7.737873 6.923555 5.924417 5.602321 8.102913 8.927154 9.250212 4.334896 3.881298 2.606528 2.434536 2.520984 2.476287 1.757342 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:-1.2958,-.6807,.8638;-2.9119,-.7662,2.4262;1.3356,1.2185,2.0872;1.1089,-2.8107,-.0738;.9549,-.9314,1.2874;-3.5643,-.5183,-1.204;-3.0905,.8821,-.9416;-3.4918,-.019,.2461;-4.9706,-.7008,-1.7498;-2.5892,-1.5645,-1.7119;-1.699,1.3313,-1.2394;-2.5707,-.523,1.289;-1.0077,2.2458,-.5512;-.3438,-1.1514,1.8387;.3631,2.6925,-.9899;-1.5078,2.8879,.7148;2.7991,.1849,.4334;2.7278,-.991,-.2068;3.8513,1.2184,.2089;3.6919,-1.4645,-1.2419;4.6003,.9164,-1.1032;4.952,-.5771,-1.2282;1.6472,.2893,1.3805;1.5294,-1.7376,.2853;-3.8407,1.652,-1.1139;-4.4505,.2091,.6961;-5.6536,.0681,-1.3797;-4.9619,-.645,-2.8434;-5.3736,-1.6777,-1.4652;-2.549,-1.525,-2.8055;-1.5823,-1.4289,-1.3252;-2.9257,-2.5662,-1.4282;-1.2406,.8931,-2.123;-.4963,-2.2164,2.0101;-.4489,-.5895,2.7649;.3496,3.7498,-1.2809;1.0747,2.6065,-.1633;.7338,2.1116,-1.8379;-.8335,2.6427,1.5432;-1.511,3.9801,.6209;-2.5135,2.5645,.9835;3.4021,2.2155,.1932;4.5438,1.2157,1.0603;3.9399,-2.5164,-1.0714;3.2025,-1.4305,-2.2236;3.9664,1.2084,-1.9486;5.5065,1.5245,-1.1618;5.5829,-.8672,-.3799;5.5392,-.7532,-2.133; 0.3992521 0.1595074 0.1511540 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= 1.23D-06 NBF= 1161 NBsUse= 1159 1.00D-06 EigRej= 8.67D-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= 1279 1279 1279 1279 1279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.09577344800 -1095.16216226397 -0.066388815968 -1095.16212225422 0.000040009748 -1095.16239327253 -0.000271018308 -1095.16247474422 -0.000081471686 -1095.16247898297 -0.000004238751 -1095.16247941971 -0.000000436744 -1095.16247946672 -0.000000047009 -1095.16247946971 -0.000000002985 -1095.16247947054 -0.000000000836 -1095.16247947057 -0.000000000029 -1095.16247947 11 1.090186786228e+03 -6.979863246419e+03 2.580610793176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321192166 LenY= 11319487836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.78798 5.79407 5.80289 5.80824 5.81155 5.81489 5.82304 5.83226 5.84328 5.84800 5.86376 5.87407 5.88129 5.89381 5.90438 5.91262 5.93761 5.97986 6.01557 6.02997 6.07723 6.11997 6.19580 6.20582 6.34805 6.36272 6.36473 6.49108 6.61480 6.73187 6.79016 6.84716 6.94377 6.96821 7.10468 7.15376 7.16443 7.17978 7.19005 7.20558 7.22003 7.22653 7.23320 7.24819 7.28364 7.29867 7.30176 7.30562 7.30826 7.33103 7.34142 7.36257 7.36495 7.38152 7.38850 7.39508 7.40711 7.41776 7.43645 7.44020 7.44726 7.45407 7.46790 7.48740 7.51271 7.52489 7.53641 7.54506 7.56623 7.57933 7.59606 7.61477 7.63155 7.64969 7.65171 7.66986 7.69153 7.69414 7.71236 7.72864 7.73112 7.74160 7.77463 7.77884 7.79607 7.82749 7.82984 7.88210 7.88913 7.92414 7.93473 7.95544 7.96099 7.98157 7.98773 8.03092 8.04503 8.05176 8.06330 8.07658 8.10416 8.10747 8.11709 8.12228 8.12747 8.13574 8.14775 8.16153 8.19956 8.22228 8.26057 8.29019 8.32903 8.33681 8.34737 8.39639 8.45823 8.47569 8.49890 8.52139 8.53582 8.59573 8.64189 8.68049 8.70252 8.74760 8.76139 8.83881 9.05701 9.09493 10.56028 10.65244 10.89493 11.34440 11.52869 14.39222 14.41404 14.42051 14.44900 14.47025 14.47434 14.51858 14.53555 14.59816 14.68536 14.69618 14.70831 14.82421 14.84558 14.85980 14.99022 15.07438 15.09844 15.11881 15.26899 24.20619 24.24623 24.34392 24.44146 24.44678 24.44909 24.45234 24.45847 24.53271 24.53564 24.55087 24.61629 24.64500 24.75363 25.14048 25.15307 25.20693 25.73819 25.76924 36.13553 50.26307 50.46303 50.47666 50.52181 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 -0.175224 -0.745908 -0.741063 -0.779569 -0.716964 -0.001615 0.035929 -0.184397 -0.289222 -0.498343 -0.629284 0.585691 0.489610 0.337108 -0.529777 -0.727123 -0.033637 -0.035987 0.140164 0.057879 -0.388698 -0.304725 0.702966 0.506490 0.129847 0.145768 0.142664 0.145911 0.147435 0.139057 0.232251 0.141234 0.131897 0.177164 0.192472 0.149065 0.196428 0.127741 0.194510 0.142696 0.159021 0.147181 0.165214 0.152691 0.167405 0.168677 0.130938 0.167443 0.130989 -0.00000 3.7170 1.2327 -3.4904 5.2458 -127.0343 -151.1694 -151.8729 -1.8953 5.3359 -1.9556 16.3246 -7.8105 -8.5140 -1.8953 5.3359 -1.9556 61.6318 17.4112 -12.4024 -5.6386 3.1908 -39.1699 27.9837 -15.8137 8.1661 -13.8813 -6982.3048 -2186.2228 -1663.0485 -34.5755 43.3226 36.2468 -20.4810 33.1249 1.2908 -1559.0120 -1572.5396 -642.8301 44.3896 -16.2499 -33.0344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-06T00:00:00.000 0 Single Point Tetramethrin_RS CONF106 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1624795 RMSD=6.933e-09 Dipole=-1.3496891,1.2315803,0.9597171 Quadrupole=12.5901548,-5.1433239,-7.4468309,1.495832,2.8048694,0.2628969 PG=C01 [X(C19H25N1O4)] 0 1.2217917136 -1.1374955938 -0.4001786217 0 2.7491618395 -2.1295183136 -1.7205265618 0 -1.2955096547 0.1680347948 -2.3968820202 0 -1.3063703961 -2.296421584 1.4608752934 0 -1.0595073223 -1.3443147695 -0.6464955191 0 3.5913160262 -0.2073800551 1.3226996851 0 3.2251593157 0.9256418434 0.4079837336 0 3.4924332682 -0.474141748 -0.1860154092 0 5.0015458435 -0.2353444779 1.8878705888 0 2.5568174059 -0.7734011026 2.2781203243 0 1.8920063054 1.5949271535 0.447683795 0 2.4838329437 -1.330979099 -0.8482633696 0 1.248220134 2.1197136934 -0.60021227 0 0.1885188474 -1.9293286871 -1.0194028671 0 -0.0578390447 2.8535258018 -0.4364678432 0 1.7400010221 2.0112143046 -2.0185029096 0 -2.7607923016 0.218756153 -0.4486442131 0 -2.7584232196 -0.496345041 0.685520683 0 -3.7104389468 1.326632573 -0.7591361584 0 -3.7087876213 -0.3093578264 1.819971519 0 -4.4192632282 1.7766132514 0.5327478314 0 -4.8890344598 0.575562514 1.3734356823 0 -1.6503122561 -0.2635971653 -1.3255438656 0 -1.6516721249 -1.4998323284 0.6221421046 0 4.0446730407 1.6052478193 0.1810043212 0 4.4445170689 -0.5881750565 -0.690136007 0 5.7285107629 0.1854690409 1.1884803704 0 5.0494175199 0.3471356354 2.8138615964 0 5.3070116994 -1.2606954469 2.1182600923 0 2.5720021807 -0.2019763902 3.2121391591 0 1.5476908251 -0.7470695068 1.8747037171 0 2.7941172176 -1.8133950172 2.5214105705 0 1.4407237247 1.6898018891 1.4327349283 0 0.2425453724 -2.951734884 -0.6471372825 0 0.2965129128 -1.9035776759 -2.1021764388 0 0.0584027221 3.9115694953 -0.7007200654 0 -0.8124803635 2.4445764038 -1.1148461224 0 -0.4354289243 2.7986788926 0.5874654966 0 1.0090090288 1.4596737688 -2.6204597969 0 1.8396013853 3.0044836092 -2.471669751 0 2.7011665775 1.5025971024 -2.0943978593 0 -3.178790576 2.156064735 -1.2339160479 0 -4.4403201895 0.9760308681 -1.4999471215 0 -4.0521450712 -1.2813860167 2.1866169765 0 -3.1723231638 0.151565907 2.6591335115 0 -3.7236832243 2.3809513209 1.1266825445 0 -5.2673091754 2.4203384144 0.2860924911 0 -5.5815095385 -0.028854007 0.7760811011 0 -5.445402125 0.920655414 2.2485481515