Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Bioallethrin_S CONF224 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4937,-.0358,-.1945;.6903,-1.915,-.4425;-4.7101,-1.6729,.8893;2.6987,-.4182,1.4562;3.1728,-.3259,.0376;1.7511,.0699,.3747;2.5296,-1.7873,2.0684;3.1531,.6206,2.4534;4.1195,.7086,-.4263;.6337,-.756,-.126;5.2868,.4992,-1.0385;-1.6571,-.6972,-.6874;6.1415,1.6494,-1.4803;5.8592,-.8535,-1.3355;-2.3443,-1.5951,.3351;-2.6737,.3623,-1.022;-3.869,.0999,-.4789;-3.7901,-1.131,.334;-2.3045,1.5089,-1.8909;-5.1312,.8797,-.6073;-5.2129,2.0878,.2828;-4.2652,2.543,1.09;3.2417,-1.2857,-.4629;1.5407,1.1336,.4005;1.7602,-1.7766,2.843;2.261,-2.5485,1.3408;3.4651,-2.092,2.5406;4.1439,.3703,2.8365;3.2115,1.6217,2.0284;2.4683,.6622,3.302;3.8224,1.7396,-.2558;-1.3939,-1.2587,-1.5902;5.6917,2.6124,-1.2414;7.1267,1.6127,-1.0086;6.3121,1.6188,-2.5593;6.8229,-.9761,-.8355;5.2229,-1.6764,-1.0196;6.0493,-.9698,-2.4049;-1.927,-1.4456,1.3337;-2.263,-2.6575,.1095;-1.5849,2.1555,-1.3862;-3.1675,2.1162,-2.1553;-1.8258,1.1644,-2.8102;-5.2787,1.1984,-1.6447;-5.9759,.2229,-.3799;-6.159,2.6181,.238;-4.4273,3.4245,1.6945;-3.302,2.0585,1.1864; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500994/Gau-2745186.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500994/" 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 Bioallethrin_S CONF224 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3395 1.4262 1.2028 1.2035 1.4986 1.5185 1.5092 1.51 1.5137 1.477 1.0847 1.4769 1.0847 1.0918 1.0867 1.0914 1.0913 1.0891 1.0912 1.3346 1.0864 1.4995 1.4986 1.5244 1.5059 1.0953 1.0893 1.0929 1.0929 1.0926 1.0871 1.0923 1.5185 1.0926 1.0891 1.3389 1.4852 1.4773 1.4892 1.0912 1.088 1.0921 1.5028 1.0952 1.0939 1.3255 1.0855 1.0811 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0636 118.3817 119.1808 120.7026 115.9154 112.9479 122.9043 113.7248 119.2627 113.188 115.7313 122.265 114.7929 119.2675 116.3552 114.183 110.9671 113.0491 109.434 107.9217 107.4445 107.8224 110.3222 113.0001 110.5433 107.4033 107.7911 107.5794 126.4961 116.109 117.3923 122.9693 110.7007 126.3296 120.8838 124.5141 114.6011 114.1464 107.5318 109.0585 105.0212 111.0538 109.8591 112.2139 111.1587 110.9977 107.8978 107.8004 106.5249 110.3301 113.7123 110.8935 107.3583 106.4104 107.806 104.4001 111.1173 113.7061 108.8105 111.6561 107.1158 112.0024 120.3521 127.627 109.8035 128.2519 121.9413 126.1486 126.0354 107.8146 110.5359 112.0837 110.9719 107.7388 106.6907 108.6136 114.5797 110.3702 108.7893 108.6535 108.5183 105.5269 126.7208 114.5627 118.7163 120.8854 122.4584 116.6549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.9307 178.8415 78.8105 -165.1185 -46.037 -141.2816 6.8438 2.746 150.8714 -0.0076 145.6073 -142.4454 3.1695 -151.7726 -30.3615 89.8264 -81.3852 40.0258 160.2138 62.0705 -176.5184 -56.3304 -82.2723 37.9727 158.6009 -151.1073 -30.8623 89.7659 63.5885 -176.1665 -55.5383 134.2594 -9.0355 -7.1304 -150.4253 124.0746 -56.5391 -163.9197 15.4666 -23.4695 155.9167 133.6221 -46.6152 -156.2312 23.5315 -12.1823 167.5805 178.8606 -1.5237 -0.5187 179.0971 -0.0751 120.8566 -120.7683 -179.7269 -58.7952 59.58 -119.6534 1.0265 122.7059 59.9839 -179.3362 -57.6568 127.1329 10.0019 -110.9388 9.6104 -107.5206 131.5388 -109.087 133.782 12.8414 -129.8215 51.6286 -7.8872 173.563 111.6109 -66.9389 171.0447 -8.5441 -70.243 110.1682 47.7765 -131.8123 2.4924 -178.1708 -179.0877 0.2492 -67.5769 172.218 50.5897 114.1209 -6.0842 -127.7126 -175.5658 4.0236 5.0479 -175.3628 -79.814 43.2117 158.549 99.4507 -137.5236 -22.1862 3.7552 -176.1043 -120.1901 59.9504 125.5403 -54.3193 -179.8027 -0.2238 0.0516 179.6306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1780.0743084017 48 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= 640 RedAO= T EigKep= 1.46D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.98D-07 NBFU= 639 Berny optimization. local minimum Step number 18 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00100 0.00178 0.00464 0.00653 0.00718 0.00765 0.00786 0.00899 0.00993 0.01046 0.01293 0.01363 0.01407 0.01639 0.01717 0.01859 0.02060 0.02101 0.02344 0.02520 0.02747 0.02882 0.02963 0.03072 0.03090 0.03947 0.04506 0.04604 0.04715 0.04723 0.05312 0.05543 0.05563 0.05644 0.05846 0.05931 0.06039 0.06452 0.06889 0.07055 0.07160 0.07312 0.07412 0.07554 0.07580 0.08274 0.09633 0.09729 0.10328 0.10472 0.12295 0.13572 0.14013 0.15027 0.15683 0.15915 0.15991 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16008 0.16020 0.16027 0.16041 0.16087 0.16134 0.16302 0.17926 0.18622 0.21659 0.21873 0.22728 0.22770 0.23121 0.24586 0.24661 0.24768 0.25008 0.25010 0.25109 0.25466 0.27138 0.28605 0.29397 0.29648 0.29903 0.30697 0.31197 0.31334 0.31602 0.32482 0.32935 0.32983 0.33665 0.34005 0.34210 0.34260 0.34317 0.34399 0.34482 0.34490 0.34500 0.34521 0.34552 0.34556 0.34611 0.34661 0.34667 0.34686 0.34752 0.34891 0.34907 0.34975 0.35035 0.35073 0.35234 0.35287 0.35322 0.35439 0.35651 0.35692 0.35846 0.36072 0.37449 0.40553 0.55202 0.55799 0.60269 0.61364 0.99870 1.02847 -4.76711634e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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2.11783 2.19771 2.20119 1.88422 1.91565 1.95678 1.92752 1.89492 1.86205 1.90421 2.01097 1.92373 1.88404 1.89419 1.89180 1.85238 2.21178 1.99398 2.07743 2.11209 2.12999 2.04109 0.00472 -3.13598 1.39501 -2.86627 -0.77476 -2.47121 0.13371 0.05733 2.66224 -0.01193 2.53432 -2.48239 0.06386 -2.68120 -0.57051 1.53312 -1.45451 0.65618 2.75981 1.03318 -3.13932 -1.03569 -1.44781 0.65704 2.76012 -2.65926 -0.55442 1.54867 1.10813 -3.07022 -0.96713 2.33424 -0.16778 -0.12139 -2.62340 2.48460 -0.66048 -2.53206 0.60604 -0.10524 3.03287 2.32742 -0.81324 -2.74575 0.39678 -0.22561 2.91691 3.14015 -0.00330 0.00210 -3.14136 0.00001 2.11164 -2.11149 -3.13991 -1.02828 1.03177 -2.10811 0.00869 2.12700 1.03173 -3.13465 -1.01635 2.14505 0.09553 -2.02319 0.10431 -1.94521 2.21925 -2.00960 2.22407 0.10534 -2.19564 0.95516 -0.08524 3.06557 2.03651 -1.09587 3.03671 -0.09292 -1.17794 1.97562 0.89063 -2.23900 0.02631 -3.12284 -3.12542 0.00862 -1.04332 3.13243 1.00488 2.10912 0.00169 -2.12586 -3.08527 0.04432 0.06322 -3.09037 -1.36628 0.78430 2.80024 1.76700 -2.36560 -0.34966 0.07293 -3.06625 -2.09324 1.05076 2.18539 -0.95380 -3.13681 -0.00320 0.00227 3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000840 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.847466e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3599 1.4518 1.2109 1.2126 1.5098 1.534 1.5175 1.5184 1.534 1.4783 1.0837 1.478 1.0832 1.0951 1.0892 1.0946 1.0945 1.0909 1.0941 1.3411 1.087 1.5084 1.5071 1.5314 1.5122 1.0935 1.0921 1.0966 1.0966 1.0963 1.0894 1.0962 1.5272 1.0924 1.0903 1.346 1.4903 1.4832 1.4973 1.0941 1.09 1.096 1.5127 1.0974 1.0961 1.3302 1.0882 1.0839 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.3071 117.9171 119.954 119.9631 115.8814 113.1038 123.7692 113.0056 119.7649 111.7165 116.1263 121.8329 115.4032 118.5758 117.1153 114.1513 110.613 112.2383 109.4047 108.1859 107.7456 108.5265 110.1219 112.9186 110.0799 107.8334 107.9471 107.7778 126.978 115.7388 117.2829 122.8207 110.6696 126.5097 120.8379 124.9102 114.2518 113.2218 107.2419 107.6795 105.4135 111.956 111.2651 112.1596 110.8094 110.7806 108.1632 108.1729 106.54 110.2408 113.7084 110.2965 107.8777 106.5125 107.9125 104.3951 110.7901 113.746 109.1986 111.033 107.6288 111.9138 120.009 128.0746 109.9497 128.7064 121.3425 125.9196 126.1191 107.9573 109.7596 112.1151 110.4378 108.5715 106.6876 109.1026 115.219 110.2224 107.9477 108.5292 108.3926 106.1334 126.7246 114.2472 119.028 121.0136 122.0394 116.9455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 0.2702 -179.6785 79.9329 -164.2195 -44.3849 -141.588 7.6617 3.2854 152.5351 -0.6854 145.2043 -142.233 3.6567 -153.6292 -32.6962 87.8328 -83.3443 37.5887 158.1177 59.1907 -179.8764 -59.3474 -82.9547 37.6438 158.1416 -152.3657 -31.7671 88.7306 63.4888 -175.9127 -55.4149 133.7412 -9.6126 -6.9557 -150.3095 142.3553 -37.844 -145.0782 34.7224 -6.0309 173.7698 133.3581 -46.5882 -157.3123 22.7414 -12.9202 167.1335 179.9171 -0.1891 0.1192 -179.987 0.0052 120.9931 -120.975 -179.8993 -58.9114 59.1205 -120.787 0.497 121.8671 59.113 -179.603 -58.2329 122.9102 5.4847 -115.91 5.983 -111.4426 127.1628 -115.1334 127.441 6.0463 -125.8091 54.723 -4.8911 175.6411 116.6748 -62.7931 173.9771 -5.3276 -67.5068 113.1884 51.0135 -128.2913 1.5121 -178.9221 -179.0733 0.4926 -59.7683 179.4835 57.5854 120.8589 0.1107 -121.7875 -176.7641 2.5389 3.6325 -177.0644 -78.2821 44.9366 160.442 101.2401 -135.5412 -20.0358 4.1848 -175.6785 -119.928 60.2087 125.2192 -54.6441 -179.7272 -0.1838 0.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484212548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4937,-.0358,-.1945;.6903,-1.915,-.4426;-4.7101,-1.673,.8894;2.6987,-.4182,1.4562;3.1728,-.3259,.0376;1.7511,.0699,.3747;2.5296,-1.7873,2.0684;3.1531,.6206,2.4534;4.1195,.7086,-.4263;.6337,-.756,-.126;5.2868,.4992,-1.0385;-1.6571,-.6972,-.6874;6.1415,1.6494,-1.4803;5.8592,-.8535,-1.3355;-2.3443,-1.5951,.3351;-2.6737,.3623,-1.022;-3.869,.0999,-.4789;-3.7901,-1.131,.334;-2.3045,1.5089,-1.8909;-5.1312,.8797,-.6073;-5.2129,2.0878,.2828;-4.2652,2.543,1.09;3.2417,-1.2858,-.4629;1.5406,1.1336,.4005;1.7602,-1.7766,2.843;2.261,-2.5485,1.3408;3.4651,-2.092,2.5406;4.1439,.3703,2.8365;3.2115,1.6217,2.0284;2.4683,.6622,3.302;3.8224,1.7396,-.2558;-1.3939,-1.2586,-1.5902;5.6917,2.6124,-1.2414;7.1267,1.6127,-1.0086;6.3121,1.6188,-2.5593;6.8229,-.9761,-.8355;5.2229,-1.6764,-1.0196;6.0493,-.9698,-2.4049;-1.927,-1.4456,1.3337;-2.263,-2.6575,.1095;-1.5849,2.1555,-1.3862;-3.1675,2.1163,-2.1553;-1.8258,1.1644,-2.8102;-5.2787,1.1984,-1.6447;-5.9759,.2229,-.3799;-6.159,2.6181,.238;-4.4273,3.4245,1.6945;-3.302,2.0585,1.1864; 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10.701120 4.619620 11.498876 11.569861 4.668566 3.335798 2.517512 3.519612 3.676878 1.502783 0.000000 4.746038 6.839588 4.244100 7.576207 8.041255 6.544030 8.116543 7.783731 8.715947 6.030040 9.997443 4.523264 10.756626 10.950930 4.624270 3.427678 2.930387 3.780954 3.714830 2.529288 1.325493 0.000000 3.948067 2.627919 8.075191 2.174961 1.084733 2.181989 2.676971 3.485274 2.179328 2.682481 2.774876 4.939152 4.249614 2.792759 5.651150 6.166056 7.244495 7.078482 6.372521 8.649622 9.133303 8.568809 0.000000 2.420778 3.275381 6.869287 2.205374 2.219378 1.084664 3.505932 2.660400 2.741302 2.161093 4.062873 3.842027 4.997137 5.060850 4.747938 4.514325 5.577340 5.792216 4.491842 6.752354 6.821664 6.014140 3.080969 0.000000 4.163734 3.458170 6.759597 2.156193 3.459827 3.082578 1.091834 2.799716 4.736126 3.335556 5.716831 5.030619 7.044424 5.925676 4.813486 6.258823 6.800388 6.125180 7.051693 8.151867 8.373335 7.618256 3.655806 3.805689 0.000000 4.032208 2.459403 7.040296 2.177856 2.733116 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0.5210659 0.1139352 0.1085397 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 -1.17792314e+00 -1.43801059e+00 1.74755180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 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 1 -0.002811820 0.012833104 0.002642399 0.001288353 -0.014242429 -0.003629376 -0.011632308 -0.007487963 0.007498028 0.001422215 -0.001871760 0.006469375 0.006696603 -0.002214488 -0.005805175 -0.007222522 0.005035490 -0.002131163 -0.000508788 -0.003868439 0.001003230 0.000866486 0.003543360 0.002452631 -0.002627834 0.002028066 0.000260729 0.010419670 0.004068726 0.003505791 0.001505147 0.000061555 -0.000832764 -0.007556499 -0.003989222 -0.005072119 0.001440766 0.003134713 -0.000594643 0.000389092 -0.003554801 -0.000230396 0.002752925 -0.005365829 0.002331026 0.002415245 0.002527287 -0.003570328 -0.002807344 -0.000791212 0.000225722 0.005935736 0.005102135 -0.004356132 -0.000361840 0.002375093 -0.001936992 -0.002582580 -0.001090633 -0.001938847 -0.003197030 0.001680921 -0.000244942 0.002977918 0.002007691 0.002941487 -0.001145329 0.000031193 0.000325197 -0.001073451 -0.000867625 -0.000489283 -0.001651172 0.000370980 0.001580470 -0.001318449 -0.000228176 -0.002307044 0.002141608 -0.000214752 0.001108550 0.001980583 -0.000849833 0.000681486 0.000131223 0.001075577 -0.000929551 -0.001532084 -0.000361638 0.001550051 -0.000395910 0.000615731 0.000513776 0.002341114 0.000214758 0.000628978 -0.000992330 0.001634951 0.000588149 0.002264150 -0.000530185 0.000986962 0.000483397 -0.000478141 -0.002452534 0.002374369 0.000133479 0.001080780 -0.001351980 -0.001168854 0.000701741 0.000481861 0.000225082 -0.002610229 0.000676931 0.000974997 0.000087580 -0.000596884 -0.000798252 -0.000094204 0.001876374 0.000246660 0.001508981 -0.001564593 0.000795713 -0.000100397 0.001354968 -0.001219295 -0.001530697 0.000086743 0.000686200 -0.001558930 -0.000515582 -0.001660589 0.001065232 -0.001793353 0.000764483 -0.000295693 -0.000306018 0.001635146 0.001201555 0.001242228 -0.000948974 -0.000228468 0.014242429 0.003216479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.626194116130 -965.626194834517 -0.000000718386 -965.626194839006 -0.000000004490 -965.626194841422 -0.000000002416 -965.626194842077 -0.000000000655 -965.626194842309 -0.000000000231 -965.626194842407 -0.000000000099 -965.626194842297 0.000000000110 -965.626194842173 0.000000000124 -965.626194842 9 9.613688291657e+02 -5.792656097211e+03 2.092959849921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT123539.600S 2024-10-10T01:08:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O 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 H 0.166365 -0.216252 -0.287110 0.241978 0.451996 0.024239 -0.549732 -0.555547 0.130937 -0.545645 -0.086623 -0.539164 -0.605796 -0.744491 0.031446 -0.058395 1.186517 -0.249822 -0.516607 -0.896655 0.070528 -0.419253 0.152332 0.150323 0.140230 0.170902 0.142806 0.143953 0.128462 0.147674 0.095293 0.199396 0.132567 0.143896 0.143736 0.148157 0.133149 0.145960 0.203692 0.202504 0.183698 0.155917 0.160185 0.160116 0.184770 0.131772 0.130692 0.134904 -0.00000 -19.17596 -19.11717 -19.11183 -10.30941 -10.25933 -10.25052 -10.21108 -10.20781 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18468 -10.18448 -10.18332 -10.17260 -10.17189 -10.16965 -10.16950 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2.69800 2.71465 2.72159 2.72719 2.73522 2.74506 2.74892 2.76342 2.76642 2.77938 2.78041 2.78691 2.81678 2.82024 2.83087 2.84588 2.85477 2.86569 2.87876 2.88395 2.88790 2.89355 2.90249 2.91454 2.92341 2.93770 2.94140 2.94817 2.95900 2.96933 2.97545 2.99831 3.01508 3.04437 3.05831 3.06477 3.06990 3.08459 3.09892 3.11709 3.11975 3.13405 3.14924 3.16013 3.16414 3.18721 3.20281 3.21293 3.23202 3.24374 3.26171 3.28663 3.30811 3.33537 3.35462 3.37368 3.38445 3.44432 3.48637 3.52529 3.56230 3.58232 3.62843 3.65000 3.67317 3.69287 3.69923 3.75606 3.75673 3.78352 3.78922 3.79522 3.80957 3.81393 3.82290 3.82959 3.83405 3.84319 3.84347 3.85589 3.88076 3.91953 3.98208 4.04144 4.07240 4.14546 4.19392 4.20357 4.25718 4.27072 4.29296 4.30245 4.39654 4.44246 4.52772 4.56440 4.58900 5.08741 5.09604 5.11958 5.23408 5.30686 5.40656 5.66389 5.75199 5.89615 23.64438 23.68740 23.76807 23.79909 23.82477 23.87178 23.88085 23.88432 23.90400 23.92857 23.94878 23.96372 23.97314 23.98261 23.98802 24.00758 24.20811 24.24497 24.27308 49.93214 50.03043 50.04125 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 O O O 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 H 0.139161 -0.212167 -0.285369 0.196025 0.580950 -0.016437 -0.535609 -0.517249 -0.085649 -0.603416 0.088319 -0.480557 -0.613042 -0.731370 0.038116 0.003600 1.134532 -0.312381 -0.522946 -0.894405 0.073385 -0.425727 0.143824 0.155317 0.139700 0.166776 0.144466 0.148540 0.127881 0.150169 0.090169 0.197547 0.134135 0.146035 0.143986 0.148687 0.137522 0.147054 0.203618 0.201454 0.180957 0.159957 0.163690 0.163353 0.185514 0.133237 0.131696 0.136953 -0.00000 -1.15489743e+00 -1.39947431e+00 2.43793773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9355 -3.5571 0.6197 4.6534 -138.9171 -138.1257 -133.2258 -14.2654 -3.1661 3.9129 -2.1609 -1.3695 3.5304 -14.2654 -3.1661 3.9129 -94.5449 -1.6964 -2.6551 -25.4918 -93.6104 -13.9102 5.8083 -5.1313 0.2537 -1.1467 -11354.8268 -1899.7544 -1237.3227 -407.1986 93.0290 -41.4976 19.0208 -7.6941 -13.9929 -2316.6878 -2082.8377 -505.3528 13.0700 -7.0789 6.5733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -965.6261948 1.594E-9 4.558E-6 -1.8043053,-1.9273637,3.7316689,-6.7269635,8.6623207,1.0040645 C01 [X(C19H26O3)] 1.1869542 1.1962226 -0.7155021 -0.000000430 0.000012384 0.000002310 -0.000002380 0.000016010 0.000002641 0.000005673 0.000006941 0.000004014 0.000003557 0.000001020 0.000001333 0.000003100 -0.000005138 0.000002027 -0.000012588 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Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Bioallethrin_S CONF224 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 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Optimization Bioallethrin_S CONF224 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3599 1.4518 1.2109 1.2126 1.5098 1.534 1.5175 1.5184 1.534 1.4783 1.0837 1.478 1.0832 1.0951 1.0892 1.0946 1.0945 1.0909 1.0941 1.3411 1.087 1.5084 1.5071 1.5314 1.5122 1.0935 1.0921 1.0966 1.0966 1.0963 1.0894 1.0962 1.5272 1.0924 1.0903 1.346 1.4903 1.4832 1.4973 1.0941 1.09 1.096 1.5127 1.0974 1.0961 1.3302 1.0882 1.0839 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.3071 117.9171 119.954 119.9631 115.8814 113.1038 123.7692 113.0056 119.7649 111.7165 116.1263 121.8329 115.4032 118.5758 117.1153 114.1513 110.613 112.2383 109.4047 108.1859 107.7456 108.5265 110.1219 112.9186 110.0799 107.8334 107.9471 107.7778 126.978 115.7388 117.2829 122.8207 110.6696 126.5097 120.8379 124.9102 114.2518 113.2218 107.2419 107.6795 105.4135 111.956 111.2651 112.1596 110.8094 110.7806 108.1632 108.1729 106.54 110.2408 113.7084 110.2965 107.8777 106.5125 107.9125 104.3951 110.7901 113.746 109.1986 111.033 107.6288 111.9138 120.009 128.0746 109.9497 128.7064 121.3425 125.9196 126.1191 107.9573 109.7596 112.1151 110.4378 108.5715 106.6876 109.1026 115.219 110.2224 107.9477 108.5292 108.3926 106.1334 126.7246 114.2472 119.028 121.0136 122.0394 116.9455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.2702 -179.6785 79.9329 -164.2195 -44.3849 -141.588 7.6617 3.2854 152.5351 -0.6854 145.2043 -142.233 3.6567 -153.6292 -32.6962 87.8328 -83.3443 37.5887 158.1177 59.1907 -179.8764 -59.3474 -82.9547 37.6438 158.1416 -152.3657 -31.7671 88.7306 63.4888 -175.9127 -55.4149 133.7412 -9.6126 -6.9557 -150.3095 142.3553 -37.844 -145.0782 34.7224 -6.0309 173.7698 133.3581 -46.5882 -157.3123 22.7414 -12.9202 167.1335 179.9171 -0.1891 0.1192 -179.987 0.0052 120.9931 -120.975 -179.8993 -58.9114 59.1205 -120.787 0.497 121.8671 59.113 -179.603 -58.2329 122.9102 5.4847 -115.91 5.983 -111.4426 127.1628 -115.1334 127.441 6.0463 -125.8091 54.723 -4.8911 175.6411 116.6748 -62.7931 173.9771 -5.3276 -67.5068 113.1884 51.0135 -128.2913 1.5121 -178.9221 -179.0733 0.4926 -59.7683 179.4835 57.5854 120.8589 0.1107 -121.7875 -176.7641 2.5389 3.6325 -177.0644 -78.2821 44.9366 160.442 101.2401 -135.5412 -20.0358 4.1848 -175.6785 -119.928 60.2087 125.2192 -54.6441 -179.7272 -0.1838 0.1303 179.6737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00103 0.00112 0.00115 0.00169 0.00178 0.00242 0.00257 0.00283 0.00458 0.00466 0.00813 0.01289 0.01404 0.01450 0.01823 0.01896 0.01906 0.01938 0.02051 0.02120 0.02350 0.02448 0.02842 0.02922 0.03188 0.03475 0.03724 0.03971 0.04071 0.04432 0.04533 0.04551 0.04586 0.04609 0.04742 0.04961 0.05170 0.05423 0.05527 0.05634 0.05717 0.05842 0.05846 0.06003 0.06266 0.06434 0.06623 0.06893 0.08598 0.08918 0.09575 0.10428 0.11303 0.11942 0.12038 0.12098 0.12218 0.12335 0.12358 0.12559 0.13048 0.13382 0.13579 0.13726 0.14035 0.14110 0.14136 0.14398 0.14467 0.14607 0.14655 0.15019 0.15720 0.16032 0.16979 0.17115 0.18077 0.18195 0.18309 0.18819 0.19647 0.20528 0.20946 0.21245 0.21787 0.22499 0.22772 0.23119 0.23551 0.25458 0.25942 0.26057 0.27519 0.28593 0.29824 0.30073 0.31569 0.31707 0.31741 0.31998 0.32054 0.32182 0.32260 0.32394 0.32465 0.32661 0.32745 0.32893 0.32927 0.33298 0.33345 0.33550 0.33558 0.33691 0.33863 0.34062 0.34096 0.34176 0.34364 0.34394 0.34626 0.34707 0.34781 0.34898 0.34970 0.35041 0.35496 0.35721 0.36410 0.37049 0.38432 0.44653 0.54337 0.61462 0.62514 0.82495 0.83717 Angle between quadratic step and forces= 78.92 degrees. 1 2 0.00068408 0.00000020 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.56976 2.74349 2.28826 2.29146 2.85310 2.89878 2.86769 2.86938 2.89889 2.79351 2.04787 2.79299 2.04693 2.06945 2.05827 2.06845 2.06837 2.06144 2.06761 2.53422 2.05414 2.85051 2.84803 2.89393 2.85772 2.06646 2.06373 2.07218 2.07226 2.07174 2.05868 2.07158 2.88608 2.06437 2.06037 2.54352 2.81618 2.80294 2.82944 2.06763 2.05979 2.07114 2.85861 2.07384 2.07126 2.51374 2.05647 2.04828 2.05001 2.02994 2.05804 2.09359 2.09375 2.02251 1.97403 2.16018 1.97232 2.09029 1.94982 2.02679 2.12638 2.01417 2.06954 2.04405 1.99232 1.93056 1.95893 1.90947 1.88820 1.88052 1.89414 1.92199 1.97080 1.92126 1.88205 1.88403 1.88108 2.21618 2.02002 2.04697 2.14363 1.93155 2.20801 2.10902 2.18009 1.99407 1.97609 1.87172 1.87936 1.83981 1.95400 1.94194 1.95755 1.93399 1.93349 1.88780 1.88797 1.85947 1.92407 1.98459 1.92504 1.88282 1.85899 1.88343 1.82204 1.93365 1.98524 1.90588 1.93789 1.87848 1.95327 2.09455 2.23532 1.91898 2.24635 2.11783 2.19771 2.20119 1.88421 1.91567 1.95678 1.92750 1.89493 1.86205 1.90420 2.01095 1.92374 1.88404 1.89419 1.89181 1.85238 2.21176 1.99399 2.07743 2.11209 2.12999 2.04108 0.00472 -3.13598 1.39509 -2.86617 -0.77466 -2.47118 0.13372 0.05734 2.66224 -0.01196 2.53429 -2.48243 0.06382 -2.68133 -0.57066 1.53297 -1.45463 0.65605 2.75967 1.03307 -3.13943 -1.03581 -1.44783 0.65701 2.76009 -2.65928 -0.55444 1.54864 1.10809 -3.07026 -0.96717 2.33422 -0.16777 -0.12140 -2.62340 2.48457 -0.66050 -2.53209 0.60602 -0.10526 3.03285 2.32754 -0.81312 -2.74562 0.39691 -0.22550 2.91703 3.14015 -0.00330 0.00208 -3.14137 0.00009 2.11173 -2.11141 -3.13984 -1.02820 1.03185 -2.10813 0.00867 2.12698 1.03172 -3.13466 -1.01636 2.14519 0.09573 -2.02301 0.10442 -1.94504 2.21941 -2.00946 2.22427 0.10553 -2.19578 0.95510 -0.08537 3.06552 2.03636 -1.09595 3.03647 -0.09298 -1.17822 1.97551 0.89035 -2.23910 0.02639 -3.12278 -3.12542 0.00860 -1.04315 3.13258 1.00505 2.10939 0.00193 -2.12559 -3.08512 0.04431 0.06340 -3.09036 -1.36628 0.78429 2.80024 1.76697 -2.36564 -0.34969 0.07304 -3.06617 -2.09314 1.05084 2.18549 -0.95372 -3.13683 -0.00321 0.00227 3.13590 0.00001 0.00001 -0.00002 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.5210659 0.1139352 0.1085397 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= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626194842325 -965.626194842 1 9.613688291305e+02 -5.792656097334e+03 2.092959850079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.27% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.53D+02 6.17D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 6.40D+01 1.84D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.00D-01 7.15D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.68D-03 2.72D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.83D-06 1.77D-04. 112 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.29D-09 4.89D-06. 29 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 6.07D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.66D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 864 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.975 21.839 218.906 10.600 2.744 202.129 386.267 37.384 320.912 13.656 4.748 309.629 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82963.100S 2024-10-10T07:34:08.000 -19.17596 -19.11717 -19.11183 -10.30941 -10.25933 -10.25052 -10.21108 -10.20781 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18468 -10.18448 -10.18332 -10.17260 -10.17189 -10.16965 -10.16950 -10.16632 -10.16425 -1.11560 -1.04529 -1.02987 -0.89376 -0.87621 -0.81708 -0.80852 -0.76844 -0.75361 -0.74160 -0.71755 -0.70212 -0.69921 -0.68854 -0.68091 -0.63666 -0.58339 -0.57188 -0.56845 -0.55943 -0.54564 -0.51676 -0.50739 -0.49292 -0.48508 -0.48096 -0.47519 -0.47018 -0.46468 -0.45513 -0.44659 -0.44136 -0.43695 -0.43596 -0.42652 -0.42360 -0.41206 -0.41110 -0.40820 -0.39992 -0.39599 -0.39263 -0.39159 -0.39025 -0.38534 -0.38043 -0.37532 -0.36535 -0.36393 -0.36232 -0.34871 -0.33840 -0.32869 -0.31935 -0.29622 -0.28910 -0.27355 -0.26769 -0.25427 -0.23532 -0.05928 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1.16963 1.17749 1.19022 1.21602 1.23154 1.24267 1.25378 1.25636 1.27327 1.28945 1.29790 1.31395 1.31752 1.33647 1.33731 1.34921 1.35832 1.36516 1.38816 1.39587 1.40554 1.40936 1.41188 1.42209 1.43559 1.44119 1.44812 1.45332 1.45589 1.45884 1.46180 1.46507 1.46672 1.47689 1.48311 1.49243 1.49442 1.50463 1.50915 1.51739 1.51876 1.53113 1.54100 1.54741 1.55660 1.56633 1.57318 1.57490 1.57719 1.58353 1.59023 1.60082 1.60935 1.61098 1.62257 1.62768 1.63278 1.63821 1.64104 1.64695 1.65349 1.66171 1.67305 1.68066 1.68197 1.68595 1.69232 1.69629 1.70458 1.71020 1.71416 1.71811 1.72899 1.73689 1.74107 1.74528 1.75289 1.76170 1.76800 1.77598 1.77994 1.78863 1.80505 1.80846 1.81680 1.81970 1.82353 1.84151 1.84969 1.85304 1.86310 1.87319 1.88108 1.89251 1.89436 1.90364 1.91096 1.91778 1.93270 1.94730 1.95446 1.96547 1.97610 1.99691 2.00525 2.01007 2.01531 2.03315 2.03412 2.04209 2.05499 2.07544 2.07573 2.08360 2.09975 2.10519 2.11034 2.11887 2.13428 2.14192 2.14523 2.16409 2.16736 2.16959 2.17858 2.18895 2.20383 2.20784 2.22920 2.23203 2.24490 2.27273 2.28220 2.28863 2.30135 2.31475 2.33732 2.33959 2.35921 2.37544 2.38301 2.39204 2.40916 2.42025 2.42804 2.43855 2.45246 2.45679 2.46254 2.47140 2.47794 2.49231 2.49804 2.50495 2.50933 2.51892 2.52939 2.53043 2.53684 2.54075 2.54441 2.54657 2.55326 2.56602 2.56922 2.58088 2.58205 2.59639 2.59897 2.60673 2.62406 2.62638 2.64161 2.64669 2.65525 2.66023 2.66715 2.67195 2.68319 2.69800 2.71465 2.72159 2.72719 2.73522 2.74506 2.74892 2.76342 2.76642 2.77938 2.78041 2.78691 2.81678 2.82024 2.83087 2.84588 2.85477 2.86569 2.87876 2.88395 2.88790 2.89355 2.90249 2.91454 2.92341 2.93770 2.94140 2.94817 2.95900 2.96933 2.97545 2.99831 3.01508 3.04437 3.05831 3.06477 3.06990 3.08459 3.09892 3.11709 3.11975 3.13405 3.14924 3.16013 3.16414 3.18721 3.20281 3.21293 3.23202 3.24374 3.26171 3.28663 3.30811 3.33537 3.35462 3.37368 3.38445 3.44432 3.48637 3.52529 3.56230 3.58232 3.62843 3.65000 3.67317 3.69287 3.69923 3.75606 3.75673 3.78352 3.78922 3.79522 3.80957 3.81393 3.82290 3.82959 3.83405 3.84319 3.84347 3.85589 3.88076 3.91953 3.98208 4.04144 4.07240 4.14546 4.19392 4.20357 4.25718 4.27072 4.29296 4.30245 4.39654 4.44246 4.52772 4.56440 4.58900 5.08741 5.09604 5.11958 5.23408 5.30686 5.40656 5.66389 5.75199 5.89615 23.64438 23.68740 23.76807 23.79909 23.82477 23.87178 23.88085 23.88432 23.90400 23.92857 23.94878 23.96372 23.97314 23.98261 23.98802 24.00758 24.20811 24.24497 24.27308 49.93214 50.03043 50.04125 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 O O O 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 H 0.139161 -0.212167 -0.285369 0.196025 0.580950 -0.016437 -0.535609 -0.517249 -0.085649 -0.603416 0.088319 -0.480557 -0.613042 -0.731370 0.038116 0.003599 1.134532 -0.312381 -0.522946 -0.894405 0.073385 -0.425727 0.143824 0.155317 0.139700 0.166776 0.144466 0.148540 0.127881 0.150169 0.090169 0.197547 0.134135 0.146035 0.143986 0.148687 0.137522 0.147054 0.203618 0.201454 0.180957 0.159957 0.163690 0.163353 0.185514 0.133237 0.131696 0.136953 -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 O O O C C C C C C C C C C C C C C C C C C C 0.139161 -0.212167 -0.285369 0.196025 0.724774 0.138880 -0.084666 -0.090659 0.004520 -0.603416 0.088319 -0.283010 -0.188886 -0.298107 0.443188 0.003599 1.134532 -0.312381 -0.018341 -0.545539 0.206621 -0.157078 0.00000 -1.15489710e+00 -1.39947417e+00 2.43793395e-01 2.99975468e+02 2.18394608e+01 2.18905507e+02 1.06002708e+01 2.74370265e+00 2.02129342e+02 -1.2604 -0.0004 0.0005 0.0006 2.2089 4.4396 12.8271 19.2057 26.0230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7256 19.1986 26.0088 34.1474 46.7818 62.3855 79.4485 89.2241 97.0479 116.9917 127.3832 128.0835 137.4217 144.1745 167.0257 174.9258 185.7205 209.2120 222.2953 248.2805 272.4455 277.6569 296.9805 302.7186 332.7499 349.2842 358.0360 370.2039 404.4991 436.5171 441.4426 466.8849 503.9749 517.4204 521.9506 549.5135 553.1541 580.3648 588.5126 633.6870 661.6745 703.7541 736.7288 768.1650 794.2326 833.3621 840.5160 871.4686 879.7785 896.4586 911.7677 927.3158 948.9593 962.9541 966.1318 976.5720 982.8764 993.8017 1012.3925 1015.5463 1029.6949 1036.8868 1041.2372 1046.5698 1061.3371 1064.4306 1081.3207 1092.1665 1099.9539 1106.1311 1114.4938 1140.4573 1164.4960 1176.2732 1186.2864 1207.0722 1214.0419 1240.8284 1259.9915 1270.8212 1310.9196 1317.8209 1330.2385 1337.5190 1351.3907 1372.6765 1381.4736 1404.1338 1413.1278 1416.7312 1417.4127 1424.2429 1430.8116 1446.8076 1450.6666 1460.0690 1471.3313 1471.3850 1475.1147 1487.0122 1488.9638 1489.4915 1492.6663 1493.1187 1499.7421 1512.9451 1515.2216 1697.0990 1705.8569 1722.4758 1763.2825 1777.0613 3000.9529 3005.4986 3009.6578 3017.0586 3018.9042 3022.9207 3042.1669 3042.8670 3047.9060 3053.3580 3068.4572 3069.4021 3070.5200 3078.0760 3093.4263 3105.1051 3117.0582 3119.0814 3122.3879 3123.7740 3129.5265 3133.1172 3136.3129 3161.3306 3168.7673 3215.3394 4.1768 4.3763 3.5389 3.7200 3.8940 5.0132 3.1440 4.7964 3.2448 1.5977 1.5361 1.1230 2.6019 2.1690 2.6611 2.1468 1.3421 1.4952 2.1796 1.4804 2.9021 2.2717 3.2681 2.9545 3.2343 5.6480 3.0631 3.4141 2.5367 2.9318 2.8642 2.4339 3.4922 2.9078 2.3714 3.1463 1.6114 2.9212 3.1022 4.4127 3.9510 4.5432 3.7459 4.1579 4.0111 3.4729 3.1522 2.0495 2.1434 2.9282 2.4917 3.3482 1.3789 1.8225 1.4115 1.7138 1.6923 1.6751 1.3086 1.7606 1.1540 2.4336 2.1445 2.2629 2.2459 1.6452 1.6914 1.8287 1.6495 1.4213 1.9293 1.8629 2.1301 2.3035 1.5023 1.9968 2.3770 1.3052 2.4665 1.6208 2.0261 1.9759 1.3042 1.9877 1.4378 1.3116 1.7806 1.4090 1.3834 1.3107 1.4701 1.2433 1.2428 1.1965 1.1160 1.8724 1.0523 1.0772 1.0883 1.0525 1.0694 1.0515 1.0421 1.0525 1.0937 1.1009 1.1065 4.6814 7.4479 6.2664 11.4427 12.3947 1.0381 1.0642 1.0410 1.0392 1.0413 1.0376 1.0957 1.0994 1.0990 1.0843 1.0631 1.1010 1.0949 1.1015 1.0995 1.0991 1.1020 1.0957 1.0997 1.0736 1.0973 1.0873 1.0757 1.0886 1.0866 1.1155 0.0004 0.0010 0.0014 0.0026 0.0050 0.0115 0.0117 0.0225 0.0180 0.0129 0.0147 0.0109 0.0289 0.0266 0.0437 0.0387 0.0273 0.0386 0.0635 0.0538 0.1269 0.1032 0.1698 0.1595 0.2110 0.4060 0.2313 0.2757 0.2445 0.3291 0.3289 0.3126 0.5226 0.4587 0.3806 0.5598 0.2905 0.5797 0.6330 1.0440 1.0192 1.3257 1.1979 1.4456 1.4908 1.4210 1.3121 0.9171 0.9775 1.3865 1.2205 1.6964 0.7316 0.9957 0.7762 0.9630 0.9632 0.9748 0.7903 1.0698 0.7209 1.5415 1.3699 1.4603 1.4906 1.0982 1.1652 1.2852 1.1759 1.0246 1.4119 1.4276 1.7019 1.8779 1.2456 1.7142 2.0642 1.1840 2.3071 1.5422 2.0515 2.0218 1.3597 2.0951 1.5471 1.4561 2.0022 1.6367 1.6277 1.5500 1.7402 1.4859 1.4991 1.4757 1.3837 2.3518 1.3422 1.3740 1.3952 1.3711 1.3969 1.3745 1.3679 1.3825 1.4494 1.4848 1.4967 7.9440 12.7694 10.9540 20.9616 23.0616 5.5083 5.6639 5.5559 5.5736 5.5912 5.5862 5.9745 5.9977 6.0150 5.9562 5.8973 6.1114 6.0820 6.1487 6.1988 6.2434 6.3084 6.2807 6.3171 6.1721 6.3317 6.2885 6.2343 6.4098 6.4285 6.7949 0.2134 0.5762 0.6199 0.2247 0.5825 2.0468 0.5302 1.0187 2.4814 0.3752 0.4086 0.3498 0.4390 0.0767 2.8322 0.3321 0.8060 0.1184 1.6831 0.4962 1.7627 1.7516 5.0879 0.8538 3.9615 16.2943 0.6386 4.2407 2.1991 1.8317 2.4074 0.6108 8.0730 2.6745 1.0977 14.7397 7.6523 0.5231 3.5259 6.3062 1.3390 3.4659 5.5409 18.4629 2.6624 3.5334 16.7278 8.5022 37.2214 8.9436 1.3005 21.2502 38.1647 8.2670 0.8783 5.5346 15.5203 4.3811 12.2931 57.4720 13.8513 7.7028 62.7653 3.9739 2.2429 5.6547 1.3943 25.3968 0.3677 11.2590 18.9355 221.3255 214.0814 265.1377 41.4156 24.5114 114.8517 18.9486 47.1359 11.2634 32.8345 58.1572 2.0699 2.6771 29.2526 23.3973 7.5981 84.0419 10.4688 15.0397 28.0497 7.1585 5.6256 3.5763 4.0376 67.9780 4.5520 16.6608 0.7999 8.4536 23.2196 1.7202 15.5551 6.9909 1.9928 17.4599 2.5968 39.7128 59.7883 3.5235 196.4622 334.6939 37.6798 22.7793 64.0409 22.7305 13.2930 47.4279 3.6241 12.0445 30.3159 9.9402 2.3418 18.5067 7.1250 38.4034 23.2251 19.1238 3.4365 23.1370 17.2749 19.3876 4.0591 16.1997 7.7138 1.1140 8.9992 15.8306 0.00 -0.09 -0.03 0.01 -0.08 -0.02 -0.06 0.05 -0.05 0.05 -0.08 0.02 0.00 -0.02 -0.01 0.00 -0.10 -0.03 0.10 -0.07 0.07 0.06 -0.12 0.02 -0.04 0.00 -0.03 0.00 -0.09 -0.02 -0.09 0.10 -0.02 0.00 -0.07 -0.02 -0.13 0.11 -0.06 -0.11 0.19 0.02 -0.04 -0.04 -0.05 0.04 -0.03 0.02 0.02 0.02 0.01 -0.03 0.01 -0.03 0.09 -0.04 0.05 0.04 0.08 0.04 0.05 0.13 0.05 0.04 0.13 0.05 0.01 0.02 0.01 -0.02 -0.13 -0.06 0.13 -0.12 0.08 0.10 -0.05 0.07 0.13 -0.04 0.10 0.08 -0.09 0.05 0.02 -0.13 -0.02 0.09 -0.18 0.03 -0.03 -0.06 -0.07 0.02 -0.11 -0.02 -0.11 0.04 -0.09 -0.11 0.16 0.00 -0.20 0.15 -0.10 -0.09 0.24 0.08 -0.08 0.18 0.05 -0.17 0.24 -0.02 -0.07 -0.04 -0.06 -0.06 -0.07 -0.06 0.09 -0.05 0.05 0.11 -0.00 0.08 0.11 -0.08 0.06 0.07 0.06 0.07 0.01 0.09 0.01 0.06 0.18 0.07 0.05 0.18 0.06 0.03 0.09 0.03 0.03 0.00 -0.07 0.00 -0.05 -0.09 -0.02 0.05 0.19 0.04 -0.01 -0.07 0.02 -0.04 -0.04 0.03 -0.02 -0.07 0.02 -0.02 -0.11 0.07 0.02 -0.06 0.04 -0.04 0.02 0.02 -0.03 -0.08 -0.03 -0.00 0.10 0.04 0.03 -0.06 -0.00 -0.00 0.15 -0.15 0.04 0.15 0.02 0.03 -0.00 0.04 0.03 -0.06 0.02 0.04 0.03 0.00 0.04 0.09 0.06 0.03 -0.14 0.01 0.04 0.08 -0.08 -0.05 0.05 -0.14 -0.11 -0.00 -0.01 -0.06 -0.04 0.05 -0.00 -0.05 0.03 -0.00 -0.14 -0.00 -0.04 -0.12 0.02 -0.02 -0.10 0.07 0.02 -0.05 0.08 0.03 -0.04 0.08 0.04 -0.09 0.12 -0.06 -0.01 0.05 0.06 -0.06 0.08 -0.04 0.11 0.01 0.01 0.25 -0.08 0.02 0.12 -0.14 0.05 0.26 -0.17 0.05 0.12 -0.23 0.07 0.13 -0.04 0.03 -0.03 0.08 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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 Bioallethrin_S CONF224 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1772.7492591665 48 48 48 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 -0.0480358836 0.000000 2.258426 0.000000 4.639626 5.621835 0.000000 3.640156 3.153941 7.479596 0.000000 3.720474 2.990202 8.040503 1.509793 0.000000 2.335063 2.404222 6.682629 1.533967 1.534027 0.000000 4.168670 3.107358 7.251546 1.517518 2.593786 2.642184 0.000000 4.581730 4.587944 8.239737 1.518408 2.621895 2.586898 2.533133 0.000000 4.723481 4.318545 9.249522 2.635506 1.478261 2.605773 3.891536 3.091707 0.000000 1.359858 1.210895 5.529014 2.632320 2.589719 1.477984 3.072036 3.874732 3.805815 0.000000 5.782055 5.123184 10.328438 3.822622 2.523603 3.813327 4.876243 4.306986 1.341053 4.817041 0.000000 1.451793 2.674694 3.594808 4.894710 4.944944 3.685206 5.124199 5.931089 6.013080 2.388892 6.962267 0.000000 6.932028 6.539226 11.550926 5.059175 3.892547 5.025332 6.223346 5.211764 2.479450 6.118108 1.508425 8.152230 0.000000 6.273131 5.113731 10.628594 4.457175 3.093238 4.490174 5.137608 5.257728 2.526489 5.160377 1.507112 7.253463 2.532645 0.000000 2.491214 3.183090 2.444527 5.296278 5.692205 4.430955 5.138158 6.283051 6.940556 3.151711 7.962203 1.531404 9.241491 8.195530 0.000000 2.386641 4.123026 3.477914 6.016623 6.040223 4.692437 6.435315 6.849074 6.907358 3.636473 7.859768 1.512238 8.886530 8.292305 2.421382 0.000000 3.389007 5.015337 2.406405 6.875328 7.107736 5.695684 7.119236 7.628283 8.064628 4.617652 9.080099 2.370188 10.136436 9.511337 2.435023 1.345971 0.000000 3.504409 4.655500 1.212586 6.595845 7.027029 5.657054 6.528765 7.415410 8.181871 4.477310 9.235999 2.416731 10.430896 9.560155 1.527250 2.318189 1.483250 0.000000 2.957340 4.776547 4.891345 6.409068 6.172489 4.936112 7.111790 7.153922 6.748251 4.143902 7.589203 2.600381 8.422319 8.115979 3.839827 1.490260 2.550779 3.777552 0.000000 4.750508 6.498110 2.992683 8.214408 8.458116 7.015589 8.525023 8.838082 9.317881 6.039519 10.335684 3.835993 11.294679 10.840646 3.863395 2.563963 1.497274 2.598499 3.201305 0.000000 5.192048 7.208435 3.874471 8.391671 8.748563 7.248713 8.844188 8.763599 9.487512 6.533801 10.580568 4.649071 11.420125 11.274519 4.726512 3.360567 2.541696 3.555415 3.700695 1.512712 0.000000 4.724270 6.873497 4.304999 7.578337 8.028701 6.515742 8.139230 7.772426 8.694534 6.034665 9.848741 4.554694 10.629464 10.672070 4.714629 3.448816 2.961477 3.842155 3.712919 2.542494 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0.000000 3.726686 5.889281 4.069404 6.494222 6.965521 5.446509 7.069328 6.719721 7.668867 5.005192 8.845856 3.739698 9.675359 9.663940 3.973119 2.860795 2.656223 3.404949 3.250437 2.825492 2.115980 1.084816 7.486875 4.911603 6.631131 7.203342 8.098929 7.802262 6.542537 6.297243 7.352055 4.746996 9.284858 10.643256 9.972543 10.627958 9.287404 9.968336 3.935200 5.045586 3.140627 3.208378 4.337171 3.561711 3.605067 3.069897 1.848600 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5511,-.0542,-.1732;-.7529,1.2291,-1.4973;4.7147,1.9773,-.4248;-2.5843,1.3158,1.069;-3.1412,.3358,.0646;-1.6705,.2296,.4875;-2.4162,2.7601,.6347;-2.9307,1.1726,2.5404;-4.0844,-.7486,.4104;-.6241,.5421,-.5085;-5.1173,-1.1845,-.3254;1.6695,.179,-1.0691;-5.9951,-2.3094,.1639;-5.5137,-.6298,-1.6695;2.3483,1.5337,-.8476;2.7242,-.8562,-.7483;3.9174,-.2924,-.484;3.8066,1.1849,-.5575;2.3758,-2.3051,-.7649;5.2144,-.9602,-.1466;5.3373,-1.4454,1.2809;4.3946,-1.4055,2.2185;-3.2435,.7587,-.9279;-1.4092,-.5713,1.1683;-1.622,3.2461,1.2112;-2.1702,2.8465,-.4228;-3.3461,3.3065,.8212;-3.9012,1.6353,2.7455;-2.9811,.1325,2.8657;-2.1795,1.6786,3.1542;-3.91,-1.2395,1.3644;1.3032,.0678,-2.0934;-5.679,-2.6839,1.1398;-7.0386,-1.9822,.2449;-5.9847,-3.1471,-.5437;-6.5413,-.2494,-1.6348;-4.8699,.1773,-2.0174;-5.5002,-1.4222,-2.4269;1.9217,2.044,.0191;2.2695,2.2089,-1.7001;1.5821,-2.503,-.0383;3.2317,-2.9357,-.5245;1.9827,-2.593,-1.7467;5.3904,-1.8089,-.8198;6.0226,-.2455,-.3399;6.3119,-1.861,1.5293;4.5856,-1.7772,3.2186;3.4082,-.9971,2.0259; 0.5210659 0.1139352 0.1085397 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= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626194842160 -965.626194842 1 9.613688291604e+02 -5.792656097103e+03 2.092959849818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT658.400S 2024-10-10T07:36:55.000 -19.17596 -19.11717 -19.11183 -10.30941 -10.25933 -10.25052 -10.21108 -10.20781 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18468 -10.18448 -10.18332 -10.17260 -10.17189 -10.16965 -10.16950 -10.16632 -10.16425 -1.11560 -1.04529 -1.02987 -0.89376 -0.87621 -0.81708 -0.80852 -0.76844 -0.75361 -0.74160 -0.71755 -0.70212 -0.69921 -0.68854 -0.68091 -0.63666 -0.58339 -0.57188 -0.56845 -0.55943 -0.54564 -0.51676 -0.50739 -0.49292 -0.48508 -0.48096 -0.47519 -0.47018 -0.46468 -0.45513 -0.44659 -0.44136 -0.43695 -0.43596 -0.42652 -0.42360 -0.41206 -0.41110 -0.40820 -0.39992 -0.39599 -0.39263 -0.39159 -0.39025 -0.38534 -0.38043 -0.37532 -0.36535 -0.36393 -0.36232 -0.34871 -0.33840 -0.32869 -0.31935 -0.29622 -0.28910 -0.27355 -0.26769 -0.25427 -0.23532 -0.05928 -0.01872 -0.00837 -0.00260 0.00144 0.00669 0.00801 0.01331 0.01568 0.02221 0.02299 0.03029 0.03347 0.03526 0.03758 0.04322 0.04450 0.04766 0.04912 0.05389 0.05588 0.05783 0.06153 0.06530 0.06745 0.07339 0.07433 0.07793 0.08002 0.08181 0.08540 0.08664 0.09077 0.09398 0.10063 0.10372 0.10557 0.11021 0.11336 0.11674 0.11871 0.12165 0.12455 0.12538 0.12829 0.13059 0.13265 0.13546 0.13865 0.14050 0.14382 0.14517 0.15140 0.15648 0.15898 0.16214 0.16344 0.16796 0.17117 0.17285 0.17819 0.17998 0.18316 0.18564 0.18822 0.18946 0.19116 0.19366 0.19561 0.19772 0.20087 0.20393 0.20791 0.20874 0.21144 0.21303 0.21528 0.21603 0.22116 0.22386 0.22577 0.22894 0.23116 0.23464 0.23548 0.23819 0.23994 0.24351 0.24513 0.24821 0.25008 0.25585 0.25752 0.26108 0.26239 0.26598 0.26783 0.27156 0.27493 0.27573 0.27745 0.28190 0.28705 0.29320 0.29408 0.29846 0.30283 0.30393 0.31002 0.31078 0.31511 0.32189 0.32542 0.32623 0.33146 0.33417 0.34305 0.34739 0.34986 0.35092 0.35673 0.36063 0.36613 0.37001 0.37430 0.37852 0.38454 0.38757 0.39742 0.39809 0.40203 0.40906 0.41744 0.42298 0.42739 0.43067 0.43589 0.43982 0.45253 0.45680 0.46544 0.47140 0.47412 0.47948 0.48720 0.49436 0.49922 0.50276 0.51691 0.52087 0.52299 0.52622 0.53689 0.54044 0.54478 0.55046 0.55288 0.56013 0.56717 0.57162 0.57450 0.58151 0.59107 0.59585 0.60347 0.60443 0.60981 0.61556 0.62156 0.62261 0.62387 0.62993 0.63606 0.64443 0.64868 0.65091 0.65410 0.65542 0.65829 0.66421 0.66469 0.67234 0.67336 0.67807 0.68310 0.68674 0.68968 0.69326 0.69529 0.69825 0.70790 0.71002 0.71355 0.71511 0.72003 0.72667 0.73067 0.73295 0.73614 0.73896 0.74404 0.74415 0.74861 0.75504 0.75854 0.76486 0.76801 0.78381 0.78952 0.79685 0.79917 0.80839 0.81035 0.82053 0.82648 0.83274 0.83947 0.84705 0.85269 0.86877 0.87437 0.89073 0.89214 0.90626 0.92048 0.93102 0.93895 0.94642 0.94794 0.96056 0.97519 0.97821 0.99667 1.00276 1.01051 1.02691 1.03403 1.04523 1.06842 1.08075 1.08702 1.08890 1.09973 1.10339 1.13032 1.13458 1.14645 1.14735 1.15746 1.16345 1.16963 1.17749 1.19022 1.21602 1.23154 1.24267 1.25378 1.25636 1.27327 1.28945 1.29790 1.31395 1.31752 1.33647 1.33731 1.34921 1.35832 1.36516 1.38816 1.39587 1.40554 1.40936 1.41188 1.42209 1.43559 1.44119 1.44812 1.45332 1.45589 1.45884 1.46180 1.46507 1.46672 1.47689 1.48311 1.49243 1.49442 1.50463 1.50915 1.51739 1.51876 1.53113 1.54100 1.54741 1.55660 1.56633 1.57318 1.57490 1.57719 1.58353 1.59023 1.60082 1.60935 1.61098 1.62257 1.62768 1.63278 1.63821 1.64104 1.64695 1.65349 1.66171 1.67305 1.68066 1.68197 1.68595 1.69232 1.69629 1.70458 1.71020 1.71416 1.71811 1.72899 1.73689 1.74107 1.74528 1.75289 1.76170 1.76800 1.77598 1.77994 1.78863 1.80505 1.80846 1.81680 1.81970 1.82353 1.84151 1.84969 1.85304 1.86310 1.87319 1.88108 1.89251 1.89436 1.90364 1.91096 1.91778 1.93270 1.94730 1.95446 1.96547 1.97610 1.99691 2.00525 2.01007 2.01531 2.03315 2.03412 2.04209 2.05499 2.07544 2.07573 2.08360 2.09975 2.10519 2.11034 2.11887 2.13428 2.14192 2.14523 2.16409 2.16736 2.16959 2.17858 2.18895 2.20383 2.20784 2.22920 2.23203 2.24490 2.27273 2.28220 2.28863 2.30135 2.31475 2.33732 2.33959 2.35921 2.37544 2.38301 2.39204 2.40916 2.42025 2.42804 2.43855 2.45246 2.45679 2.46254 2.47140 2.47794 2.49231 2.49804 2.50495 2.50933 2.51892 2.52939 2.53043 2.53684 2.54075 2.54441 2.54657 2.55326 2.56602 2.56922 2.58088 2.58205 2.59639 2.59897 2.60673 2.62406 2.62638 2.64161 2.64669 2.65525 2.66023 2.66715 2.67195 2.68319 2.69800 2.71465 2.72159 2.72719 2.73522 2.74506 2.74892 2.76342 2.76642 2.77938 2.78041 2.78691 2.81678 2.82024 2.83087 2.84588 2.85477 2.86569 2.87876 2.88395 2.88790 2.89355 2.90249 2.91454 2.92341 2.93770 2.94140 2.94817 2.95900 2.96933 2.97545 2.99831 3.01508 3.04437 3.05831 3.06477 3.06990 3.08459 3.09892 3.11709 3.11975 3.13405 3.14924 3.16013 3.16414 3.18721 3.20281 3.21293 3.23202 3.24374 3.26171 3.28663 3.30811 3.33537 3.35462 3.37368 3.38445 3.44432 3.48637 3.52529 3.56230 3.58232 3.62843 3.65000 3.67317 3.69287 3.69923 3.75606 3.75673 3.78352 3.78922 3.79522 3.80957 3.81393 3.82290 3.82959 3.83405 3.84319 3.84347 3.85589 3.88076 3.91953 3.98208 4.04144 4.07240 4.14546 4.19392 4.20357 4.25718 4.27072 4.29296 4.30245 4.39654 4.44246 4.52772 4.56440 4.58900 5.08741 5.09604 5.11958 5.23408 5.30686 5.40656 5.66389 5.75199 5.89615 23.64438 23.68740 23.76807 23.79909 23.82477 23.87178 23.88085 23.88432 23.90400 23.92857 23.94878 23.96372 23.97314 23.98261 23.98802 24.00758 24.20811 24.24497 24.27308 49.93214 50.03043 50.04125 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 O O O 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 H 0.139161 -0.212167 -0.285369 0.196025 0.580950 -0.016437 -0.535609 -0.517249 -0.085649 -0.603416 0.088319 -0.480557 -0.613042 -0.731370 0.038115 0.003600 1.134532 -0.312381 -0.522946 -0.894405 0.073385 -0.425727 0.143824 0.155317 0.139700 0.166776 0.144466 0.148540 0.127881 0.150169 0.090169 0.197547 0.134135 0.146035 0.143986 0.148687 0.137522 0.147054 0.203618 0.201454 0.180957 0.159957 0.163690 0.163353 0.185514 0.133237 0.131696 0.136953 -0.00000 -2.9355 -3.5571 0.6197 4.6534 -138.9171 -138.1257 -133.2258 -14.2654 -3.1661 3.9129 -2.1609 -1.3695 3.5304 -14.2654 -3.1661 3.9129 -94.5449 -1.6964 -2.6551 -25.4918 -93.6104 -13.9102 5.8083 -5.1313 0.2537 -1.1467 -11354.8267 -1899.7544 -1237.3227 -407.1985 93.0291 -41.4976 19.0208 -7.6940 -13.9929 -2316.6878 -2082.8377 -505.3528 13.0701 -7.0789 6.5733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_S CONF224 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6261948 RMSD=3.325e-09 Dipole=1.1869544,1.1962231,-0.7155021 Quadrupole=-1.8043057,-1.9273648,3.7316705,-6.7269625,8.6623177,1.0040638 PG=C01 [X(C19H26O3)] 0 -0.452844701 -0.0362108216 -0.1535565388 0 0.780647388 -1.9133063401 -0.3891320092 0 -4.657382981 -1.6185428421 1.0058460286 0 2.7006318322 -0.4254162538 1.6226296733 0 3.2382917997 -0.3209854623 0.2156855336 0 1.7856398805 0.0813622818 0.5005693049 0 2.4921319235 -1.812211859 2.202445516 0 3.1018201059 0.6023981024 2.6658021693 0 4.2119387996 0.7033269171 -0.2179631471 0 0.6991627313 -0.7521027035 -0.0556147583 0 5.22532767 0.5389306702 -1.0807721964 0 -1.606337913 -0.742419638 -0.6812157648 0 6.1394099152 1.6875555957 -1.4278473376 0 5.5637932972 -0.7539004918 -1.7774905235 0 -2.3001616235 -1.6272587035 0.3584318126 0 -2.6307950793 0.2998295614 -1.0698895027 0 -3.8234664417 0.0731025734 -0.4887115196 0 -3.740910736 -1.1213631554 0.3867687586 0 -2.2581617127 1.3988766312 -2.0048309783 0 -5.0957528331 0.8500651209 -0.6281553568 0 -5.1592738634 2.1318473206 0.1726545546 0 -4.1845299006 2.6592957645 0.908280363 0 3.2977435703 -1.279084152 -0.2871997726 0 1.5627266768 1.1410667806 0.5257077065 0 1.7107470016 -1.795892255 2.9695347694 0 2.2070832842 -2.5382686951 1.4422329113 0 3.4184791112 -2.1510194414 2.6769882091 0 4.070828052 0.3386512404 3.1010801252 0 3.1817789676 1.6114803208 2.259164853 0 2.3643171848 0.6252560413 3.473696668 0 4.0801850972 1.692386794 0.2132842247 0 -1.2749858855 -1.3165085826 -1.5509430174 0 5.8648548566 2.6053997358 -0.9036201879 0 7.1792780273 1.4478313741 -1.17559884 0 6.118218825 1.8897433762 -2.5054320841 0 6.5852657154 -1.0635149533 -1.5272023067 0 4.8941470859 -1.5754982698 -1.5257771285 0 5.5369895441 -0.6181586088 -2.8649561694 0 -1.8519019126 -1.4904204244 1.3452031038 0 -2.263620539 -2.6913984776 0.1238505184 0 -1.4356983686 1.9825449847 -1.5805218349 0 -3.0938891662 2.069932755 -2.203158441 0 -1.8954135712 0.9875871374 -2.9537628531 0 -5.2809399473 1.0884866773 -1.6832435942 0 -5.9226197771 0.2036185429 -0.3123142972 0 -6.1170151406 2.6457039712 0.1184087793 0 -4.3332282111 3.585722864 1.4509324593 0 -3.2128825617 2.1858545997 1.000915455 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4528,-.0362,-.1536;.7806,-1.9133,-.3891;-4.6574,-1.6185,1.0058;2.7006,-.4254,1.6226;3.2383,-.321,.2157;1.7856,.0814,.5006;2.4921,-1.8122,2.2024;3.1018,.6024,2.6658;4.2119,.7033,-.218;.6992,-.7521,-.0556;5.2253,.5389,-1.0808;-1.6063,-.7424,-.6812;6.1394,1.6876,-1.4278;5.5638,-.7539,-1.7775;-2.3002,-1.6273,.3584;-2.6308,.2998,-1.0699;-3.8235,.0731,-.4887;-3.7409,-1.1214,.3868;-2.2582,1.3989,-2.0048;-5.0958,.8501,-.6282;-5.1593,2.1318,.1727;-4.1845,2.6593,.9083;3.2977,-1.2791,-.2872;1.5627,1.1411,.5257;1.7107,-1.7959,2.9695;2.2071,-2.5383,1.4422;3.4185,-2.151,2.677;4.0708,.3387,3.1011;3.1818,1.6115,2.2592;2.3643,.6253,3.4737;4.0802,1.6924,.2133;-1.275,-1.3165,-1.5509;5.8649,2.6054,-.9036;7.1793,1.4478,-1.1756;6.1182,1.8897,-2.5054;6.5853,-1.0635,-1.5272;4.8941,-1.5755,-1.5258;5.537,-.6182,-2.865;-1.8519,-1.4904,1.3452;-2.2636,-2.6914,.1239;-1.4357,1.9825,-1.5805;-3.0939,2.0699,-2.2032;-1.8954,.9876,-2.9538;-5.2809,1.0885,-1.6832;-5.9226,.2036,-.3123;-6.117,2.6457,.1184;-4.3332,3.5857,1.4509;-3.2129,2.1859,1.0009; 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 Bioallethrin_S CONF224 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1772.7492591665 48 48 48 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 -0.0480358836 0.000000 2.258426 0.000000 4.639626 5.621835 0.000000 3.640156 3.153941 7.479596 0.000000 3.720474 2.990202 8.040503 1.509793 0.000000 2.335063 2.404222 6.682629 1.533967 1.534027 0.000000 4.168670 3.107358 7.251546 1.517518 2.593786 2.642184 0.000000 4.581730 4.587944 8.239737 1.518408 2.621895 2.586898 2.533133 0.000000 4.723481 4.318545 9.249522 2.635506 1.478261 2.605773 3.891536 3.091707 0.000000 1.359858 1.210895 5.529014 2.632320 2.589719 1.477984 3.072036 3.874732 3.805815 0.000000 5.782055 5.123184 10.328438 3.822622 2.523603 3.813327 4.876243 4.306986 1.341053 4.817041 0.000000 1.451793 2.674694 3.594808 4.894710 4.944944 3.685206 5.124199 5.931089 6.013080 2.388892 6.962267 0.000000 6.932028 6.539226 11.550926 5.059175 3.892547 5.025332 6.223346 5.211764 2.479450 6.118108 1.508425 8.152230 0.000000 6.273131 5.113731 10.628594 4.457175 3.093238 4.490174 5.137608 5.257728 2.526489 5.160377 1.507112 7.253463 2.532645 0.000000 2.491214 3.183090 2.444527 5.296278 5.692205 4.430955 5.138158 6.283051 6.940556 3.151711 7.962203 1.531404 9.241491 8.195530 0.000000 2.386641 4.123026 3.477914 6.016623 6.040223 4.692437 6.435315 6.849074 6.907358 3.636473 7.859768 1.512238 8.886530 8.292305 2.421382 0.000000 3.389007 5.015337 2.406405 6.875328 7.107736 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1.330215 0.000000 3.953417 2.597768 8.066675 2.175486 1.083689 2.181250 2.670500 3.506933 2.184147 2.661572 2.765957 4.949068 4.263461 2.762565 5.645760 6.184912 7.251251 7.072607 6.402329 8.666043 9.130557 8.539580 0.000000 2.431031 3.282952 6.821711 2.225294 2.245268 1.083188 3.520951 2.690535 2.786214 2.160502 4.044501 3.879066 5.006102 4.990407 4.755367 4.565001 5.583965 5.767709 4.590129 6.763980 6.803792 5.956705 3.086784 0.000000 4.187040 3.487049 6.666379 2.161534 3.477417 3.102496 1.095105 2.789110 4.760483 3.356237 5.848817 5.043891 7.147338 6.202093 4.788913 6.289514 6.788234 6.070111 7.120611 8.140817 8.393263 7.671490 3.659504 3.823602 0.000000 3.985230 2.403996 6.939541 2.177218 2.735718 2.815459 1.089190 3.487329 4.157360 2.776285 4.994448 4.719776 6.446561 4.981776 4.724386 6.145781 6.849477 6.204858 6.879082 8.312565 8.813911 8.255453 2.401254 3.846131 1.769215 0.000000 5.241331 4.051636 8.264127 2.145853 3.072377 3.519445 1.094578 2.771589 4.142175 4.101069 4.961985 6.205681 6.244021 5.137771 6.192970 7.525920 8.210612 7.586973 8.169788 9.613669 9.909212 9.169144 3.092128 4.348523 1.768629 1.772586 0.000000 5.585409 5.298885 9.187071 2.155702 3.074693 3.471446 2.815322 1.094534 3.341998 4.745797 4.342910 6.906858 5.158465 5.217573 7.209468 7.893684 8.676232 8.397761 8.200641 9.909336 9.848148 8.851254 3.833428 3.683339 3.184896 3.808147 2.608424 0.000000 4.663325 5.020262 8.570666 2.187608 2.813081 2.717190 3.492921 1.090869 2.832337 4.136195 4.059758 6.092023 4.727307 5.250105 6.644839 6.825617 7.680553 7.674499 6.915187 8.799654 8.613795 7.562097 3.853931 2.418159 3.778723 4.340256 3.793021 1.766161 0.000000 4.640141 4.886078 7.773622 2.154871 3.503404 3.077365 2.752029 1.094133 4.128941 4.138345 5.379221 5.907617 6.277335 6.301880 6.044507 6.760268 7.368461 7.060709 7.209720 8.516359 8.352911 7.321617 4.317654 3.098265 2.557986 3.762905 3.074688 1.770075 1.765211 0.000000 4.865283 4.924518 9.377393 2.893875 2.182306 2.818310 4.331384 2.856592 1.087002 4.180807 2.077593 6.250197 2.633200 3.485484 7.193743 6.973020 8.098308 8.313653 6.721668 9.252857 9.249993 8.350057 3.113252 2.595989 5.037782 4.787199 4.612967 3.189366 2.235913 3.835787 0.000000 2.065858 2.435488 4.250765 5.164411 4.947900 3.940834 5.340864 6.373349 5.996909 2.540044 6.776267 1.093525 8.000801 6.865621 2.189352 2.163835 3.090972 3.142228 2.923348 4.488189 5.472626 5.506382 4.744292 4.290078 5.438670 4.751485 6.371846 7.277266 6.553838 6.500922 6.390916 0.000000 6.888689 6.821478 11.498054 5.057676 4.088448 4.998250 6.366961 4.938335 2.611539 6.219028 2.170408 8.189999 1.092077 3.484133 9.283085 8.804508 10.022387 10.383862 8.285636 11.103693 11.086660 10.211563 4.696728 4.763985 7.185354 6.733472 6.436539 4.939059 4.264971 5.944379 2.294802 8.171763 0.000000 7.841954 7.270368 12.420463 5.603339 4.538255 5.811033 6.633883 5.665402 3.205691 6.934405 2.157085 9.068002 1.096550 2.796370 10.083115 9.877582 11.109549 11.326618 9.473927 12.301764 12.430830 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6.698146 4.261175 7.376608 2.870707 8.208335 7.749591 4.239325 2.136065 3.260391 4.360353 1.096000 3.958476 4.662253 4.790620 6.262367 4.908055 7.472457 6.970432 8.354260 8.525156 7.303543 7.719380 6.799611 2.767976 8.187928 9.258710 8.076707 8.841042 7.396397 7.604401 4.962209 4.810636 1.757006 1.780793 0.000000 5.188004 6.886823 3.866269 8.770758 8.841372 7.464576 9.161511 9.456276 9.613019 6.465182 10.537867 4.225988 11.438903 11.000523 4.519818 2.832217 2.140594 3.397069 3.055642 1.097429 2.132548 3.222662 9.008226 7.191523 8.879847 8.887770 10.256018 10.531266 9.350600 9.233557 9.570380 4.674310 11.275530 12.475731 11.456824 12.060775 10.519221 11.015293 5.251719 5.163074 3.949149 2.452904 3.617484 0.000000 5.477332 7.030012 2.580435 8.860032 9.191099 7.751967 9.010862 9.511505 10.147309 6.695319 11.179432 4.434114 12.204058 11.619005 4.113905 3.379243 2.110591 2.646535 4.209692 1.096065 2.129779 3.246715 9.338851 7.590224 8.546161 8.757194 10.086445 10.561179 9.564761 9.120580 10.126638 5.044352 12.044200 13.189126 12.354537 12.630470 11.029061 11.769195 4.710401 4.686111 4.990530 3.880739 4.879574 1.753337 0.000000 6.272915 8.283714 4.593677 9.457556 9.814911 8.317082 9.916332 9.780145 10.515382 7.618114 11.598503 5.697806 12.390678 12.312312 5.734474 4.366796 3.499605 4.461915 4.577497 2.196509 1.088237 2.087721 10.208142 7.836342 9.440898 9.895287 10.976363 10.863285 9.597918 9.342011 10.242105 6.475424 12.025447 13.412709 12.536226 13.334702 11.906620 12.464714 6.066609 6.582807 5.024029 3.854929 5.478094 2.523866 2.487387 0.000000 5.545283 7.731551 5.233313 8.099006 8.609072 7.115074 8.734301 8.102844 9.171330 6.812589 10.346906 5.542094 11.025723 11.278567 5.701061 4.477713 4.044821 4.862092 4.585902 3.519641 2.104780 1.083905 9.215160 6.449393 8.233928 8.959856 9.721234 9.159401 7.811927 7.596911 8.712176 6.511219 10.512176 12.000294 11.303181 12.235122 10.983782 11.563767 5.651141 6.741415 4.489496 4.145595 5.665209 4.117937 4.132050 2.416847 0.000000 3.726686 5.889281 4.069404 6.494222 6.965521 5.446509 7.069328 6.719721 7.668867 5.005192 8.845856 3.739698 9.675359 9.663940 3.973119 2.860795 2.656223 3.404949 3.250437 2.825492 2.115980 1.084816 7.486875 4.911603 6.631131 7.203342 8.098929 7.802262 6.542537 6.297243 7.352055 4.746996 9.284858 10.643256 9.972543 10.627958 9.287404 9.968336 3.935200 5.045586 3.140627 3.208378 4.337171 3.561711 3.605067 3.069897 1.848600 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5511,-.0542,-.1732;-.7529,1.2291,-1.4973;4.7147,1.9773,-.4248;-2.5843,1.3158,1.069;-3.1412,.3358,.0646;-1.6705,.2296,.4875;-2.4162,2.7601,.6347;-2.9307,1.1726,2.5404;-4.0844,-.7486,.4104;-.6241,.5421,-.5085;-5.1173,-1.1845,-.3254;1.6695,.179,-1.0691;-5.9951,-2.3094,.1639;-5.5137,-.6298,-1.6695;2.3483,1.5337,-.8476;2.7242,-.8562,-.7483;3.9174,-.2924,-.484;3.8066,1.1849,-.5575;2.3758,-2.3051,-.7649;5.2144,-.9602,-.1466;5.3373,-1.4454,1.2809;4.3946,-1.4055,2.2185;-3.2435,.7587,-.9279;-1.4092,-.5713,1.1683;-1.622,3.2461,1.2112;-2.1702,2.8465,-.4228;-3.3461,3.3065,.8212;-3.9012,1.6353,2.7455;-2.9811,.1325,2.8657;-2.1795,1.6786,3.1542;-3.91,-1.2395,1.3644;1.3032,.0678,-2.0934;-5.679,-2.6839,1.1398;-7.0386,-1.9822,.2449;-5.9847,-3.1471,-.5437;-6.5413,-.2494,-1.6348;-4.8699,.1773,-2.0174;-5.5002,-1.4222,-2.4269;1.9217,2.044,.0191;2.2695,2.2089,-1.7001;1.5821,-2.503,-.0383;3.2317,-2.9357,-.5245;1.9827,-2.593,-1.7467;5.3904,-1.8089,-.8198;6.0226,-.2455,-.3399;6.3119,-1.861,1.5293;4.5856,-1.7772,3.2186;3.4082,-.9971,2.0259; 0.5210659 0.1139352 0.1085397 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= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626194842161 -965.626194842 1 9.613688291605e+02 -5.792656097103e+03 2.092959849818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 3.8298 323.74 0.0004 0.000 81 83 0.69713 -965.485453371 2 Singlet-A 4.4049 281.47 0.0162 0.000 82 83 0.70669 3 Singlet-A 4.8837 253.87 0.0039 0.000 79 83 -0.22181 80 83 0.66963 4 Singlet-A 5.2453 236.37 0.1920 0.000 82 84 0.67188 82 85 -0.10317 82 88 0.12530 5 Singlet-A 5.4537 227.34 0.1390 0.000 77 83 0.19262 78 83 0.28576 79 83 0.56160 80 83 0.17362 6 Singlet-A 5.5152 224.80 0.0189 0.000 82 84 0.10659 82 85 0.54684 82 86 -0.31692 82 87 -0.25029 7 Singlet-A 5.6846 218.11 0.0391 0.000 77 84 0.32243 78 84 0.36288 79 83 -0.10027 79 84 0.34937 80 84 0.14865 81 84 -0.23009 8 Singlet-A 5.7459 215.78 0.1025 0.000 76 83 0.11522 78 83 0.62813 79 83 -0.24514 9 Singlet-A 5.8444 212.14 0.0239 0.000 82 85 0.38658 82 86 0.33286 82 87 0.35852 82 88 -0.16230 82 89 0.25054 10 Singlet-A 5.8883 210.56 0.0172 0.000 77 83 0.23588 77 84 0.12092 79 84 0.12176 81 84 0.61818 PT34202S 2024-10-10T10:07:00.000 -19.17596 -19.11717 -19.11183 -10.30941 -10.25933 -10.25052 -10.21108 -10.20781 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18468 -10.18448 -10.18332 -10.17260 -10.17189 -10.16965 -10.16950 -10.16632 -10.16425 -1.11560 -1.04529 -1.02987 -0.89376 -0.87621 -0.81708 -0.80852 -0.76844 -0.75361 -0.74160 -0.71755 -0.70212 -0.69921 -0.68854 -0.68091 -0.63666 -0.58339 -0.57188 -0.56845 -0.55943 -0.54564 -0.51676 -0.50739 -0.49292 -0.48508 -0.48096 -0.47519 -0.47018 -0.46468 -0.45513 -0.44659 -0.44136 -0.43695 -0.43596 -0.42652 -0.42360 -0.41206 -0.41110 -0.40820 -0.39992 -0.39599 -0.39263 -0.39159 -0.39025 -0.38534 -0.38043 -0.37532 -0.36535 -0.36393 -0.36232 -0.34871 -0.33840 -0.32869 -0.31935 -0.29622 -0.28910 -0.27355 -0.26769 -0.25427 -0.23532 -0.05928 -0.01872 -0.00837 -0.00260 0.00144 0.00669 0.00801 0.01331 0.01568 0.02221 0.02299 0.03029 0.03347 0.03526 0.03758 0.04322 0.04450 0.04766 0.04912 0.05389 0.05588 0.05783 0.06153 0.06530 0.06745 0.07339 0.07433 0.07793 0.08002 0.08181 0.08540 0.08664 0.09077 0.09398 0.10063 0.10372 0.10557 0.11021 0.11336 0.11674 0.11871 0.12165 0.12455 0.12538 0.12829 0.13059 0.13265 0.13546 0.13865 0.14050 0.14382 0.14517 0.15140 0.15648 0.15898 0.16214 0.16344 0.16796 0.17117 0.17285 0.17819 0.17998 0.18316 0.18564 0.18822 0.18946 0.19116 0.19366 0.19561 0.19772 0.20087 0.20393 0.20791 0.20874 0.21144 0.21303 0.21528 0.21603 0.22116 0.22386 0.22577 0.22894 0.23116 0.23464 0.23548 0.23819 0.23994 0.24351 0.24513 0.24821 0.25008 0.25585 0.25752 0.26108 0.26239 0.26598 0.26783 0.27156 0.27493 0.27573 0.27745 0.28190 0.28705 0.29320 0.29408 0.29846 0.30283 0.30393 0.31002 0.31078 0.31511 0.32189 0.32542 0.32623 0.33146 0.33417 0.34305 0.34739 0.34986 0.35092 0.35673 0.36063 0.36613 0.37001 0.37430 0.37852 0.38454 0.38757 0.39742 0.39809 0.40203 0.40906 0.41744 0.42298 0.42739 0.43067 0.43589 0.43982 0.45253 0.45680 0.46544 0.47140 0.47412 0.47948 0.48720 0.49436 0.49922 0.50276 0.51691 0.52087 0.52299 0.52622 0.53689 0.54044 0.54478 0.55046 0.55288 0.56013 0.56717 0.57162 0.57450 0.58151 0.59107 0.59585 0.60347 0.60443 0.60981 0.61556 0.62156 0.62261 0.62387 0.62993 0.63606 0.64443 0.64868 0.65091 0.65410 0.65542 0.65829 0.66421 0.66469 0.67234 0.67336 0.67807 0.68310 0.68674 0.68968 0.69326 0.69529 0.69825 0.70790 0.71002 0.71355 0.71511 0.72003 0.72667 0.73067 0.73295 0.73614 0.73896 0.74404 0.74415 0.74861 0.75504 0.75854 0.76486 0.76801 0.78381 0.78952 0.79685 0.79917 0.80839 0.81035 0.82053 0.82648 0.83274 0.83947 0.84705 0.85269 0.86877 0.87437 0.89073 0.89214 0.90626 0.92048 0.93102 0.93895 0.94642 0.94794 0.96056 0.97519 0.97821 0.99667 1.00276 1.01051 1.02691 1.03403 1.04523 1.06842 1.08075 1.08702 1.08890 1.09973 1.10339 1.13032 1.13458 1.14645 1.14735 1.15746 1.16345 1.16963 1.17749 1.19022 1.21602 1.23154 1.24267 1.25378 1.25636 1.27327 1.28945 1.29790 1.31395 1.31752 1.33647 1.33731 1.34921 1.35832 1.36516 1.38816 1.39587 1.40554 1.40936 1.41188 1.42209 1.43559 1.44119 1.44812 1.45332 1.45589 1.45884 1.46180 1.46507 1.46672 1.47689 1.48311 1.49243 1.49442 1.50463 1.50915 1.51739 1.51876 1.53113 1.54100 1.54741 1.55660 1.56633 1.57318 1.57490 1.57719 1.58353 1.59023 1.60082 1.60935 1.61098 1.62257 1.62768 1.63278 1.63821 1.64104 1.64695 1.65349 1.66171 1.67305 1.68066 1.68197 1.68595 1.69232 1.69629 1.70458 1.71020 1.71416 1.71811 1.72899 1.73689 1.74107 1.74528 1.75289 1.76170 1.76800 1.77598 1.77994 1.78863 1.80505 1.80846 1.81680 1.81970 1.82353 1.84151 1.84969 1.85304 1.86310 1.87319 1.88108 1.89251 1.89436 1.90364 1.91096 1.91778 1.93270 1.94730 1.95446 1.96547 1.97610 1.99691 2.00525 2.01007 2.01531 2.03315 2.03412 2.04209 2.05499 2.07544 2.07573 2.08360 2.09975 2.10519 2.11034 2.11887 2.13428 2.14192 2.14523 2.16409 2.16736 2.16959 2.17858 2.18895 2.20383 2.20784 2.22920 2.23203 2.24490 2.27273 2.28220 2.28863 2.30135 2.31475 2.33732 2.33959 2.35921 2.37544 2.38301 2.39204 2.40916 2.42025 2.42804 2.43855 2.45246 2.45679 2.46254 2.47140 2.47794 2.49231 2.49804 2.50495 2.50933 2.51892 2.52939 2.53043 2.53684 2.54075 2.54441 2.54657 2.55326 2.56602 2.56922 2.58088 2.58205 2.59639 2.59897 2.60673 2.62406 2.62638 2.64161 2.64669 2.65525 2.66023 2.66715 2.67195 2.68319 2.69800 2.71465 2.72159 2.72719 2.73522 2.74506 2.74892 2.76342 2.76642 2.77938 2.78041 2.78691 2.81678 2.82024 2.83087 2.84588 2.85477 2.86569 2.87876 2.88395 2.88790 2.89355 2.90249 2.91454 2.92341 2.93770 2.94140 2.94817 2.95900 2.96933 2.97545 2.99831 3.01508 3.04437 3.05831 3.06477 3.06990 3.08459 3.09892 3.11709 3.11975 3.13405 3.14924 3.16013 3.16414 3.18721 3.20281 3.21293 3.23202 3.24374 3.26171 3.28663 3.30811 3.33537 3.35462 3.37368 3.38445 3.44432 3.48637 3.52529 3.56230 3.58232 3.62843 3.65000 3.67317 3.69287 3.69923 3.75606 3.75673 3.78352 3.78922 3.79522 3.80957 3.81393 3.82290 3.82959 3.83405 3.84319 3.84347 3.85589 3.88076 3.91953 3.98208 4.04144 4.07240 4.14546 4.19392 4.20357 4.25718 4.27072 4.29296 4.30245 4.39654 4.44246 4.52772 4.56440 4.58900 5.08741 5.09604 5.11958 5.23408 5.30686 5.40656 5.66389 5.75199 5.89615 23.64438 23.68740 23.76807 23.79909 23.82477 23.87178 23.88085 23.88432 23.90400 23.92857 23.94878 23.96372 23.97314 23.98261 23.98802 24.00758 24.20811 24.24497 24.27308 49.93214 50.03043 50.04125 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 O O O 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 H 0.139161 -0.212167 -0.285369 0.196025 0.580950 -0.016437 -0.535609 -0.517249 -0.085649 -0.603416 0.088319 -0.480557 -0.613042 -0.731370 0.038115 0.003600 1.134532 -0.312381 -0.522946 -0.894405 0.073385 -0.425727 0.143824 0.155317 0.139700 0.166776 0.144466 0.148540 0.127881 0.150169 0.090169 0.197547 0.134135 0.146035 0.143986 0.148687 0.137522 0.147054 0.203618 0.201454 0.180957 0.159957 0.163690 0.163353 0.185514 0.133237 0.131696 0.136953 -0.00000 -2.9355 -3.5571 0.6197 4.6534 -138.9171 -138.1257 -133.2258 -14.2654 -3.1661 3.9129 -2.1609 -1.3695 3.5304 -14.2654 -3.1661 3.9129 -94.5449 -1.6964 -2.6551 -25.4918 -93.6104 -13.9102 5.8083 -5.1313 0.2537 -1.1467 -11354.8267 -1899.7544 -1237.3227 -407.1985 93.0291 -41.4976 19.0208 -7.6940 -13.9929 -2316.6878 -2082.8377 -505.3528 13.0701 -7.0789 6.5733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin_SCONF224 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6261948 RMSD=4.629e-09 PG=C01 [X(C19H26O3)] 0 -0.452844701 -0.0362108216 -0.1535565388 0 0.780647388 -1.9133063401 -0.3891320092 0 -4.657382981 -1.6185428421 1.0058460286 0 2.7006318322 -0.4254162538 1.6226296733 0 3.2382917997 -0.3209854623 0.2156855336 0 1.7856398805 0.0813622818 0.5005693049 0 2.4921319235 -1.812211859 2.202445516 0 3.1018201059 0.6023981024 2.6658021693 0 4.2119387996 0.7033269171 -0.2179631471 0 0.6991627313 -0.7521027035 -0.0556147583 0 5.22532767 0.5389306702 -1.0807721964 0 -1.606337913 -0.742419638 -0.6812157648 0 6.1394099152 1.6875555957 -1.4278473376 0 5.5637932972 -0.7539004918 -1.7774905235 0 -2.3001616235 -1.6272587035 0.3584318126 0 -2.6307950793 0.2998295614 -1.0698895027 0 -3.8234664417 0.0731025734 -0.4887115196 0 -3.740910736 -1.1213631554 0.3867687586 0 -2.2581617127 1.3988766312 -2.0048309783 0 -5.0957528331 0.8500651209 -0.6281553568 0 -5.1592738634 2.1318473206 0.1726545546 0 -4.1845299006 2.6592957645 0.908280363 0 3.2977435703 -1.279084152 -0.2871997726 0 1.5627266768 1.1410667806 0.5257077065 0 1.7107470016 -1.795892255 2.9695347694 0 2.2070832842 -2.5382686951 1.4422329113 0 3.4184791112 -2.1510194414 2.6769882091 0 4.070828052 0.3386512404 3.1010801252 0 3.1817789676 1.6114803208 2.259164853 0 2.3643171848 0.6252560413 3.473696668 0 4.0801850972 1.692386794 0.2132842247 0 -1.2749858855 -1.3165085826 -1.5509430174 0 5.8648548566 2.6053997358 -0.9036201879 0 7.1792780273 1.4478313741 -1.17559884 0 6.118218825 1.8897433762 -2.5054320841 0 6.5852657154 -1.0635149533 -1.5272023067 0 4.8941470859 -1.5754982698 -1.5257771285 0 5.5369895441 -0.6181586088 -2.8649561694 0 -1.8519019126 -1.4904204244 1.3452031038 0 -2.263620539 -2.6913984776 0.1238505184 0 -1.4356983686 1.9825449847 -1.5805218349 0 -3.0938891662 2.069932755 -2.203158441 0 -1.8954135712 0.9875871374 -2.9537628531 0 -5.2809399473 1.0884866773 -1.6832435942 0 -5.9226197771 0.2036185429 -0.3123142972 0 -6.1170151406 2.6457039712 0.1184087793 0 -4.3332282111 3.585722864 1.4509324593 0 -3.2128825617 2.1858545997 1.000915455 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4528,-.0362,-.1536;.7806,-1.9133,-.3891;-4.6574,-1.6185,1.0058;2.7006,-.4254,1.6226;3.2383,-.321,.2157;1.7856,.0814,.5006;2.4921,-1.8122,2.2024;3.1018,.6024,2.6658;4.2119,.7033,-.218;.6992,-.7521,-.0556;5.2253,.5389,-1.0808;-1.6063,-.7424,-.6812;6.1394,1.6876,-1.4278;5.5638,-.7539,-1.7775;-2.3002,-1.6273,.3584;-2.6308,.2998,-1.0699;-3.8235,.0731,-.4887;-3.7409,-1.1214,.3868;-2.2582,1.3989,-2.0048;-5.0958,.8501,-.6282;-5.1593,2.1318,.1727;-4.1845,2.6593,.9083;3.2977,-1.2791,-.2872;1.5627,1.1411,.5257;1.7107,-1.7959,2.9695;2.2071,-2.5383,1.4422;3.4185,-2.151,2.677;4.0708,.3387,3.1011;3.1818,1.6115,2.2592;2.3643,.6253,3.4737;4.0802,1.6924,.2133;-1.275,-1.3165,-1.5509;5.8649,2.6054,-.9036;7.1793,1.4478,-1.1756;6.1182,1.8897,-2.5054;6.5853,-1.0635,-1.5272;4.8941,-1.5755,-1.5258;5.537,-.6182,-2.865;-1.8519,-1.4904,1.3452;-2.2636,-2.6914,.1239;-1.4357,1.9825,-1.5805;-3.0939,2.0699,-2.2032;-1.8954,.9876,-2.9538;-5.2809,1.0885,-1.6832;-5.9226,.2036,-.3123;-6.117,2.6457,.1184;-4.3332,3.5857,1.4509;-3.2129,2.1859,1.0009; 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 Bioallethrin_S CONF224 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1772.7492591665 48 48 48 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 -0.0480358836 0.000000 2.258426 0.000000 4.639626 5.621835 0.000000 3.640156 3.153941 7.479596 0.000000 3.720474 2.990202 8.040503 1.509793 0.000000 2.335063 2.404222 6.682629 1.533967 1.534027 0.000000 4.168670 3.107358 7.251546 1.517518 2.593786 2.642184 0.000000 4.581730 4.587944 8.239737 1.518408 2.621895 2.586898 2.533133 0.000000 4.723481 4.318545 9.249522 2.635506 1.478261 2.605773 3.891536 3.091707 0.000000 1.359858 1.210895 5.529014 2.632320 2.589719 1.477984 3.072036 3.874732 3.805815 0.000000 5.782055 5.123184 10.328438 3.822622 2.523603 3.813327 4.876243 4.306986 1.341053 4.817041 0.000000 1.451793 2.674694 3.594808 4.894710 4.944944 3.685206 5.124199 5.931089 6.013080 2.388892 6.962267 0.000000 6.932028 6.539226 11.550926 5.059175 3.892547 5.025332 6.223346 5.211764 2.479450 6.118108 1.508425 8.152230 0.000000 6.273131 5.113731 10.628594 4.457175 3.093238 4.490174 5.137608 5.257728 2.526489 5.160377 1.507112 7.253463 2.532645 0.000000 2.491214 3.183090 2.444527 5.296278 5.692205 4.430955 5.138158 6.283051 6.940556 3.151711 7.962203 1.531404 9.241491 8.195530 0.000000 2.386641 4.123026 3.477914 6.016623 6.040223 4.692437 6.435315 6.849074 6.907358 3.636473 7.859768 1.512238 8.886530 8.292305 2.421382 0.000000 3.389007 5.015337 2.406405 6.875328 7.107736 5.695684 7.119236 7.628283 8.064628 4.617652 9.080099 2.370188 10.136436 9.511337 2.435023 1.345971 0.000000 3.504409 4.655500 1.212586 6.595845 7.027029 5.657054 6.528765 7.415410 8.181871 4.477310 9.235999 2.416731 10.430896 9.560155 1.527250 2.318189 1.483250 0.000000 2.957340 4.776547 4.891345 6.409068 6.172489 4.936112 7.111790 7.153922 6.748251 4.143902 7.589203 2.600381 8.422319 8.115979 3.839827 1.490260 2.550779 3.777552 0.000000 4.750508 6.498110 2.992683 8.214408 8.458116 7.015589 8.525023 8.838082 9.317881 6.039519 10.335684 3.835993 11.294679 10.840646 3.863395 2.563963 1.497274 2.598499 3.201305 0.000000 5.192048 7.208435 3.874471 8.391671 8.748563 7.248713 8.844188 8.763599 9.487512 6.533801 10.580568 4.649071 11.420125 11.274519 4.726512 3.360567 2.541696 3.555415 3.700695 1.512712 0.000000 4.724270 6.873497 4.304999 7.578337 8.028701 6.515742 8.139230 7.772426 8.694534 6.034665 9.848741 4.554694 10.629464 10.672070 4.714629 3.448816 2.961477 3.842155 3.712919 2.542494 1.330215 0.000000 3.953417 2.597768 8.066675 2.175486 1.083689 2.181250 2.670500 3.506933 2.184147 2.661572 2.765957 4.949068 4.263461 2.762565 5.645760 6.184912 7.251251 7.072607 6.402329 8.666043 9.130557 8.539580 0.000000 2.431031 3.282952 6.821711 2.225294 2.245268 1.083188 3.520951 2.690535 2.786214 2.160502 4.044501 3.879066 5.006102 4.990407 4.755367 4.565001 5.583965 5.767709 4.590129 6.763980 6.803792 5.956705 3.086784 0.000000 4.187040 3.487049 6.666379 2.161534 3.477417 3.102496 1.095105 2.789110 4.760483 3.356237 5.848817 5.043891 7.147338 6.202093 4.788913 6.289514 6.788234 6.070111 7.120611 8.140817 8.393263 7.671490 3.659504 3.823602 0.000000 3.985230 2.403996 6.939541 2.177218 2.735718 2.815459 1.089190 3.487329 4.157360 2.776285 4.994448 4.719776 6.446561 4.981776 4.724386 6.145781 6.849477 6.204858 6.879082 8.312565 8.813911 8.255453 2.401254 3.846131 1.769215 0.000000 5.241331 4.051636 8.264127 2.145853 3.072377 3.519445 1.094578 2.771589 4.142175 4.101069 4.961985 6.205681 6.244021 5.137771 6.192970 7.525920 8.210612 7.586973 8.169788 9.613669 9.909212 9.169144 3.092128 4.348523 1.768629 1.772586 0.000000 5.585409 5.298885 9.187071 2.155702 3.074693 3.471446 2.815322 1.094534 3.341998 4.745797 4.342910 6.906858 5.158465 5.217573 7.209468 7.893684 8.676232 8.397761 8.200641 9.909336 9.848148 8.851254 3.833428 3.683339 3.184896 3.808147 2.608424 0.000000 4.663325 5.020262 8.570666 2.187608 2.813081 2.717190 3.492921 1.090869 2.832337 4.136195 4.059758 6.092023 4.727307 5.250105 6.644839 6.825617 7.680553 7.674499 6.915187 8.799654 8.613795 7.562097 3.853931 2.418159 3.778723 4.340256 3.793021 1.766161 0.000000 4.640141 4.886078 7.773622 2.154871 3.503404 3.077365 2.752029 1.094133 4.128941 4.138345 5.379221 5.907617 6.277335 6.301880 6.044507 6.760268 7.368461 7.060709 7.209720 8.516359 8.352911 7.321617 4.317654 3.098265 2.557986 3.762905 3.074688 1.770075 1.765211 0.000000 4.865283 4.924518 9.377393 2.893875 2.182306 2.818310 4.331384 2.856592 1.087002 4.180807 2.077593 6.250197 2.633200 3.485484 7.193743 6.973020 8.098308 8.313653 6.721668 9.252857 9.249993 8.350057 3.113252 2.595989 5.037782 4.787199 4.612967 3.189366 2.235913 3.835787 0.000000 2.065858 2.435488 4.250765 5.164411 4.947900 3.940834 5.340864 6.373349 5.996909 2.540044 6.776267 1.093525 8.000801 6.865621 2.189352 2.163835 3.090972 3.142228 2.923348 4.488189 5.472626 5.506382 4.744292 4.290078 5.438670 4.751485 6.371846 7.277266 6.553838 6.500922 6.390916 0.000000 6.888689 6.821478 11.498054 5.057676 4.088448 4.998250 6.366961 4.938335 2.611539 6.219028 2.170408 8.189999 1.092077 3.484133 9.283085 8.804508 10.022387 10.383862 8.285636 11.103693 11.086660 10.211563 4.696728 4.763985 7.185354 6.733472 6.436539 4.939059 4.264971 5.944379 2.294802 8.171763 0.000000 7.841954 7.270368 12.420463 5.603339 4.538255 5.811033 6.633883 5.665402 3.205691 6.934405 2.157085 9.068002 1.096550 2.796370 10.083115 9.877582 11.109549 11.326618 9.473927 12.301764 12.430830 11.616640 4.826140 5.876580 7.590040 6.889467 6.475937 5.402104 5.272986 6.743621 3.404876 8.902642 1.772469 0.000000 7.240131 6.887059 11.863842 5.837873 4.537156 5.574722 7.001221 6.123527 3.205308 6.507467 2.156758 8.362106 1.096594 2.797524 9.562434 9.007433 10.305554 10.706728 8.405671 11.417454 11.593645 10.880821 4.787181 5.522756 7.936308 7.105514 7.104494 6.166902 5.603704 7.172216 3.403520 8.114837 1.772614 1.757723 0.000000 7.244119 5.975863 11.537831 5.041725 3.845938 5.334699 5.587894 5.700083 3.235509 6.075258 2.148619 8.241430 2.788736 1.096317 9.100782 9.327573 10.521980 10.502217 9.192264 11.870816 12.289592 11.652442 3.520210 5.856664 6.672178 5.491896 5.374609 5.450639 5.751165 6.758502 4.110927 7.864358 3.790618 2.604484 3.145918 0.000000 5.730857 4.280999 9.881432 4.005829 2.710784 4.063752 4.441323 5.052228 2.714559 4.520758 2.185983 6.607845 3.493965 1.089407 7.437137 7.768490 8.932535 8.855975 7.760923 10.319263 10.848979 10.309243 2.042165 4.763053 5.512752 4.117806 4.491331 5.074409 5.235917 6.019809 3.790243 6.174618 4.336964 3.805913 3.803416 1.766921 0.000000 6.600641 5.516331 10.950302 5.312297 3.855214 5.088095 6.031209 6.165152 3.241706 5.595973 2.149256 7.470695 2.782896 1.096233 8.534017 8.412947 9.682072 9.844103 8.097693 10.964222 11.454242 10.931009 3.477912 5.512372 7.075908 5.772952 6.127879 6.217612 6.064233 7.196558 4.115393 6.972613 3.787567 3.133585 2.599357 1.756932 1.767243 0.000000 2.513636 3.180734 2.828834 4.683670 5.343544 4.051619 4.439487 5.537439 6.635223 3.002555 7.751826 2.173978 9.036061 8.079988 1.092419 3.105534 3.113666 2.150152 4.442501 4.460335 5.043253 4.780397 5.406316 4.388164 3.927370 4.193180 5.476035 6.442619 5.982897 5.175237 6.826504 2.958165 9.021158 9.825985 9.475005 8.922934 7.332049 8.548801 0.000000 3.225815 3.183731 2.767496 5.659047 5.991522 4.922055 5.264096 6.789593 7.319417 3.545583 8.244422 2.208771 9.601767 8.284769 1.090301 3.241493 3.232772 2.171756 4.611037 4.596569 5.625912 5.738916 5.752596 5.430489 4.969451 4.663558 6.252742 7.626948 7.261316 6.606018 7.711643 2.381733 9.756223 10.391830 9.907332 9.147610 7.429680 8.607021 1.761693 0.000000 2.660377 4.637807 5.480546 5.759139 5.511696 4.280474 6.643709 6.365936 5.948846 3.789627 6.833962 2.874596 7.582387 7.517966 4.187782 2.126154 3.246453 4.338027 1.094145 3.947849 4.118365 3.769377 5.892061 3.759633 6.699233 6.545583 7.666537 7.412261 6.016808 6.467416 5.807487 3.303098 7.358276 8.641047 7.610896 8.580046 7.261516 7.551941 4.560108 5.043420 0.000000 3.951180 5.845419 5.132940 7.378340 7.187754 5.922361 8.104568 8.015438 7.693097 5.192598 8.533058 3.526818 9.273680 9.116507 4.567381 2.152213 2.731106 4.160616 1.089996 2.824211 3.148672 3.349313 7.465908 5.476639 8.048968 7.913577 9.167508 9.081049 7.714047 8.006609 7.579517 3.898946 9.068331 10.343155 9.218827 10.196149 8.806630 9.063988 5.177791 5.364195 1.773389 0.000000 3.312148 4.706784 5.486246 6.638040 6.173548 5.128724 7.326385 7.529955 6.698146 4.261175 7.376608 2.870707 8.208335 7.749591 4.239325 2.136065 3.260391 4.360353 1.096000 3.958476 4.662253 4.790620 6.262367 4.908055 7.472457 6.970432 8.354260 8.525156 7.303543 7.719380 6.799611 2.767976 8.187928 9.258710 8.076707 8.841042 7.396397 7.604401 4.962209 4.810636 1.757006 1.780793 0.000000 5.188004 6.886823 3.866269 8.770758 8.841372 7.464576 9.161511 9.456276 9.613019 6.465182 10.537867 4.225988 11.438903 11.000523 4.519818 2.832217 2.140594 3.397069 3.055642 1.097429 2.132548 3.222662 9.008226 7.191523 8.879847 8.887770 10.256018 10.531266 9.350600 9.233557 9.570380 4.674310 11.275530 12.475731 11.456824 12.060775 10.519221 11.015293 5.251719 5.163074 3.949149 2.452904 3.617484 0.000000 5.477332 7.030012 2.580435 8.860032 9.191099 7.751967 9.010862 9.511505 10.147309 6.695319 11.179432 4.434114 12.204058 11.619005 4.113905 3.379243 2.110591 2.646535 4.209692 1.096065 2.129779 3.246715 9.338851 7.590224 8.546161 8.757194 10.086445 10.561179 9.564761 9.120580 10.126638 5.044352 12.044200 13.189126 12.354537 12.630470 11.029061 11.769195 4.710401 4.686111 4.990530 3.880739 4.879574 1.753337 0.000000 6.272915 8.283714 4.593677 9.457556 9.814911 8.317082 9.916332 9.780145 10.515382 7.618114 11.598503 5.697806 12.390678 12.312312 5.734474 4.366796 3.499605 4.461915 4.577497 2.196509 1.088237 2.087721 10.208142 7.836342 9.440898 9.895287 10.976363 10.863285 9.597918 9.342011 10.242105 6.475424 12.025447 13.412709 12.536226 13.334702 11.906620 12.464714 6.066609 6.582807 5.024029 3.854929 5.478094 2.523866 2.487387 0.000000 5.545283 7.731551 5.233313 8.099006 8.609072 7.115074 8.734301 8.102844 9.171330 6.812589 10.346906 5.542094 11.025723 11.278567 5.701061 4.477713 4.044821 4.862092 4.585902 3.519641 2.104780 1.083905 9.215160 6.449393 8.233928 8.959856 9.721234 9.159401 7.811927 7.596911 8.712176 6.511219 10.512176 12.000294 11.303181 12.235122 10.983782 11.563767 5.651141 6.741415 4.489496 4.145595 5.665209 4.117937 4.132050 2.416847 0.000000 3.726686 5.889281 4.069404 6.494222 6.965521 5.446509 7.069328 6.719721 7.668867 5.005192 8.845856 3.739698 9.675359 9.663940 3.973119 2.860795 2.656223 3.404949 3.250437 2.825492 2.115980 1.084816 7.486875 4.911603 6.631131 7.203342 8.098929 7.802262 6.542537 6.297243 7.352055 4.746996 9.284858 10.643256 9.972543 10.627958 9.287404 9.968336 3.935200 5.045586 3.140627 3.208378 4.337171 3.561711 3.605067 3.069897 1.848600 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5511,-.0542,-.1732;-.7529,1.2291,-1.4973;4.7147,1.9773,-.4248;-2.5843,1.3158,1.069;-3.1412,.3358,.0646;-1.6705,.2296,.4875;-2.4162,2.7601,.6347;-2.9307,1.1726,2.5404;-4.0844,-.7486,.4104;-.6241,.5421,-.5085;-5.1173,-1.1845,-.3254;1.6695,.179,-1.0691;-5.9951,-2.3094,.1639;-5.5137,-.6298,-1.6695;2.3483,1.5337,-.8476;2.7242,-.8562,-.7483;3.9174,-.2924,-.484;3.8066,1.1849,-.5575;2.3758,-2.3051,-.7649;5.2144,-.9602,-.1466;5.3373,-1.4454,1.2809;4.3946,-1.4055,2.2185;-3.2435,.7587,-.9279;-1.4092,-.5713,1.1683;-1.622,3.2461,1.2112;-2.1702,2.8465,-.4228;-3.3461,3.3065,.8212;-3.9012,1.6353,2.7455;-2.9811,.1325,2.8657;-2.1795,1.6786,3.1542;-3.91,-1.2395,1.3644;1.3032,.0678,-2.0934;-5.679,-2.6839,1.1398;-7.0386,-1.9822,.2449;-5.9847,-3.1471,-.5437;-6.5413,-.2494,-1.6348;-4.8699,.1773,-2.0174;-5.5002,-1.4222,-2.4269;1.9217,2.044,.0191;2.2695,2.2089,-1.7001;1.5821,-2.503,-.0383;3.2317,-2.9357,-.5245;1.9827,-2.593,-1.7467;5.3904,-1.8089,-.8198;6.0226,-.2455,-.3399;6.3119,-1.861,1.5293;4.5856,-1.7772,3.2186;3.4082,-.9971,2.0259; 0.5210659 0.1139352 0.1085397 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= 1092 RedAO= T EigKep= 1.03D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.29D-07 NBFU= 1091 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= 1176 1176 1176 1176 1176 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.632868144339 -965.690053005682 -0.057184861343 -965.690064066456 -0.000011060775 -965.690265311710 -0.000201245253 -965.690304176967 -0.000038865257 -965.690309143299 -0.000004966332 -965.690309545051 -0.000000401752 -965.690309606046 -0.000000060994 -965.690309609315 -0.000000003269 -965.690309609809 -0.000000000494 -965.690309609921 -0.000000000112 -965.690309609717 0.000000000203 -965.690309610 12 9.611162977775e+02 -5.792718304809e+03 2.093210474138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT28270.400S 2024-10-10T12:31:50.000 -19.17536 -19.11533 -19.11049 -10.30610 -10.25671 -10.24827 -10.20973 -10.20678 -10.19491 -10.19183 -10.18984 -10.18601 -10.18445 -10.18377 -10.18350 -10.18126 -10.17125 -10.17093 -10.16831 -10.16814 -10.16555 -10.16283 -1.11163 -1.04134 -1.02600 -0.89205 -0.87400 -0.81594 -0.80729 -0.76722 -0.75232 -0.74032 -0.71631 -0.70122 -0.69837 -0.68703 -0.67958 -0.63528 -0.58196 -0.57098 -0.56720 -0.55796 -0.54463 -0.51562 -0.50634 -0.49161 -0.48409 -0.48005 -0.47416 -0.46918 -0.46375 -0.45400 -0.44564 -0.44094 -0.43636 -0.43542 -0.42589 -0.42277 -0.41142 -0.40997 -0.40748 -0.39906 -0.39498 -0.39221 -0.39093 -0.38934 -0.38433 -0.37968 -0.37450 -0.36430 -0.36318 -0.36165 -0.34782 -0.33765 -0.32846 -0.31857 -0.29562 -0.28848 -0.27316 -0.26792 -0.25347 -0.23535 -0.05866 -0.01812 -0.00955 -0.00363 0.00043 0.00608 0.00688 0.01209 0.01485 0.02118 0.02193 0.02934 0.03268 0.03399 0.03644 0.04183 0.04357 0.04671 0.04811 0.05248 0.05444 0.05630 0.06035 0.06375 0.06582 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0.93038 0.93528 0.94065 0.94668 0.96175 0.96672 0.97078 0.97815 0.98305 0.98850 0.99128 0.99595 1.00028 1.00602 1.00915 1.01311 1.01786 1.02474 1.02650 1.03641 1.03957 1.04495 1.04910 1.05763 1.06034 1.06437 1.06998 1.07362 1.07628 1.08194 1.08478 1.08767 1.09998 1.10427 1.11171 1.11396 1.11739 1.11903 1.12336 1.12684 1.12882 1.13567 1.14001 1.14267 1.14384 1.14815 1.15147 1.15242 1.15679 1.16333 1.17218 1.17349 1.17796 1.18183 1.18680 1.18850 1.18955 1.19421 1.20863 1.21251 1.21793 1.22050 1.22460 1.22485 1.23310 1.23589 1.24127 1.24483 1.24870 1.25288 1.25564 1.26253 1.26728 1.27002 1.27180 1.27521 1.27950 1.28538 1.28789 1.29456 1.29652 1.29971 1.30398 1.31143 1.31623 1.32410 1.32770 1.33164 1.33819 1.34008 1.34688 1.35264 1.35440 1.35632 1.36176 1.36364 1.36650 1.37006 1.37362 1.37994 1.38204 1.38633 1.39135 1.39459 1.39971 1.40567 1.40989 1.41430 1.41789 1.42122 1.43284 1.43534 1.43940 1.44667 1.44954 1.45425 1.45984 1.46505 1.47045 1.47433 1.47784 1.48190 1.49190 1.49446 1.49763 1.49991 1.51482 1.51876 1.52094 1.52578 1.53109 1.53716 1.53919 1.54192 1.54861 1.55749 1.56196 1.56658 1.56938 1.57910 1.58334 1.59060 1.59517 1.59834 1.60604 1.61241 1.62085 1.62278 1.63137 1.63385 1.64067 1.65030 1.66172 1.66319 1.67280 1.67574 1.68177 1.68535 1.69384 1.70721 1.71035 1.71928 1.72870 1.73624 1.73811 1.74743 1.75548 1.76368 1.77125 1.77574 1.77763 1.78899 1.81498 1.82222 1.82918 1.83884 1.84179 1.84903 1.85296 1.86172 1.87462 1.88086 1.88638 1.89278 1.89828 1.90277 1.91738 1.92757 1.93102 1.93692 1.94375 1.95455 1.96145 1.97076 1.97972 1.98731 1.98935 1.99778 2.00395 2.01055 2.01841 2.02324 2.02911 2.03394 2.04459 2.05523 2.07499 2.08331 2.08808 2.09390 2.10603 2.11988 2.13065 2.13299 2.14143 2.14668 2.15940 2.17026 2.17135 2.18305 2.18749 2.19559 2.20270 2.21509 2.22330 2.22764 2.23155 2.23882 2.26113 2.26743 2.27576 2.27844 2.28437 2.30051 2.31847 2.31981 2.33121 2.33356 2.36393 2.37357 2.37841 2.38744 2.39055 2.40841 2.42001 2.42244 2.43101 2.45785 2.46394 2.47730 2.49557 2.50718 2.52446 2.52947 2.53601 2.54438 2.58360 2.59194 2.59991 2.61038 2.63647 2.65039 2.66572 2.68026 2.69376 2.69572 2.71158 2.74805 2.76507 2.78013 2.79092 2.79534 2.79855 2.80570 2.81421 2.81826 2.82518 2.83154 2.83921 2.85367 2.85996 2.86663 2.87610 2.87771 2.88503 2.88934 2.89607 2.90330 2.90799 2.90909 2.92296 2.92794 2.93903 2.94297 2.95198 2.95532 2.95651 2.96793 2.97107 2.97655 2.97972 2.98600 2.99491 2.99722 3.00014 3.00171 3.01349 3.01820 3.02130 3.02479 3.03579 3.03716 3.04769 3.05667 3.06046 3.06236 3.07045 3.07668 3.08706 3.09496 3.09816 3.10262 3.11448 3.12314 3.13220 3.13527 3.14720 3.15767 3.16398 3.17749 3.17918 3.18365 3.19708 3.20038 3.20477 3.21497 3.21920 3.22602 3.22696 3.23383 3.23914 3.24128 3.24883 3.25289 3.25969 3.26185 3.26886 3.27790 3.28163 3.28666 3.28980 3.29742 3.30581 3.31199 3.32018 3.32533 3.33121 3.33281 3.34033 3.34751 3.35726 3.36681 3.36843 3.37645 3.38204 3.38977 3.39355 3.39858 3.41653 3.41914 3.42807 3.43618 3.44591 3.47063 3.48210 3.49141 3.50433 3.50493 3.51021 3.51742 3.52984 3.54036 3.54785 3.55304 3.56340 3.56810 3.57359 3.58186 3.58706 3.59936 3.61817 3.62285 3.62788 3.63895 3.64797 3.65376 3.66317 3.67801 3.67925 3.69048 3.69598 3.69848 3.70428 3.71197 3.71914 3.72763 3.74338 3.75285 3.76538 3.77294 3.77476 3.79462 3.79872 3.80092 3.81620 3.82962 3.83317 3.84988 3.85845 3.87465 3.89131 3.89396 3.90175 3.91558 3.91937 3.93495 3.93977 3.94392 3.95402 3.95782 3.98156 3.98333 3.99485 4.00647 4.02609 4.03671 4.04472 4.05700 4.06739 4.07418 4.08782 4.11176 4.11649 4.12784 4.14343 4.15229 4.16138 4.17441 4.18175 4.19518 4.20192 4.22541 4.24158 4.25345 4.25444 4.27594 4.28104 4.28746 4.30015 4.30352 4.31731 4.32225 4.32947 4.33629 4.33832 4.35061 4.35278 4.35558 4.35994 4.36375 4.37017 4.37463 4.37833 4.38338 4.39021 4.39532 4.39946 4.40363 4.41164 4.41373 4.42650 4.43489 4.44662 4.45088 4.45643 4.46131 4.47831 4.49066 4.49323 4.49913 4.50687 4.51294 4.51494 4.52437 4.53211 4.53685 4.54941 4.55581 4.55966 4.56730 4.57122 4.58509 4.58758 4.59420 4.61597 4.61944 4.64173 4.64459 4.65539 4.65726 4.66612 4.67131 4.69605 4.70418 4.71975 4.72575 4.74954 4.75347 4.75815 4.76499 4.77713 4.78573 4.79373 4.80288 4.81276 4.83346 4.84315 4.85843 4.87863 4.90292 4.90820 4.94070 4.97116 4.97355 4.99333 5.02578 5.08839 5.10993 5.11817 5.12123 5.13065 5.18672 5.21952 5.24577 5.28543 5.30807 5.32967 5.37215 5.38943 5.39804 5.42250 5.44475 5.47077 5.48352 5.49972 5.52567 5.54179 5.55758 5.56499 5.58097 5.60379 5.61978 5.63136 5.64469 5.67898 5.68779 5.69018 5.71719 5.72633 5.73656 5.74481 5.75294 5.76354 5.76808 5.77224 5.78381 5.78757 5.80932 5.81099 5.81456 5.82674 5.83531 5.84952 5.85233 5.87184 5.87720 5.90469 5.92854 6.00510 6.03136 6.11946 6.12054 6.16130 6.18210 6.34377 6.36678 6.45395 6.59129 6.64715 6.68693 6.95249 7.07733 7.10355 7.12311 7.13063 7.16997 7.17978 7.18453 7.19643 7.21871 7.22134 7.22503 7.25797 7.26510 7.27918 7.28027 7.29050 7.29661 7.29776 7.32772 7.33778 7.35486 7.35811 7.36635 7.39140 7.40574 7.41288 7.43288 7.44291 7.44920 7.46928 7.47907 7.48733 7.49301 7.49421 7.56180 7.56857 7.57625 7.59737 7.62180 7.63795 7.64199 7.66494 7.68372 7.69540 7.70514 7.71233 7.73061 7.75085 7.77750 7.77862 7.78775 7.80274 7.82204 7.83204 7.84970 7.87078 7.90908 7.92196 7.93831 7.96639 7.98598 8.01589 8.02744 8.04468 8.05176 8.05591 8.07854 8.09255 8.10080 8.10625 8.11961 8.12920 8.13456 8.15078 8.15762 8.18014 8.20865 8.22764 8.27377 8.30877 8.33143 8.39491 8.41024 8.44095 8.45302 8.48235 8.59985 8.61804 8.62731 8.64625 8.69826 8.73497 8.75393 8.86332 9.03070 9.30646 14.41503 14.44264 14.46140 14.46543 14.47347 14.49967 14.60104 14.69545 14.70631 14.81628 14.83852 14.98219 15.05691 15.08979 15.24142 24.14415 24.22746 24.25132 24.32676 24.43197 24.43437 24.43932 24.50728 24.51988 24.55119 24.58398 24.65321 24.66282 24.75818 25.11732 25.16352 25.69521 25.73209 25.77655 50.26004 50.45467 50.51619 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 O O O 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 H -0.468333 -0.711556 -0.791546 0.263413 0.262803 -0.084456 -0.530430 -0.454566 -0.571375 0.237653 0.427448 0.262989 -0.552448 -0.517740 -0.005660 0.200851 0.585543 0.008826 -0.518459 -0.351378 -0.214427 -0.420659 0.135348 0.118524 0.143023 0.176008 0.137272 0.143430 0.145468 0.142844 0.125304 0.147575 0.126652 0.157368 0.156049 0.154713 0.155149 0.153111 0.193860 0.159397 0.176841 0.145542 0.163534 0.163050 0.161499 0.129839 0.148025 0.184081 -0.00000 -2.8812 -3.5479 0.6246 4.6130 -138.6856 -137.9383 -133.0840 -14.1889 -3.1183 3.9562 -2.1163 -1.3690 3.4853 -14.1889 -3.1183 3.9562 -92.5896 -1.4756 -3.4223 -24.8137 -91.5736 -14.2700 6.0575 -4.7519 -0.1036 -0.9401 -11342.9252 -1898.1759 -1237.4845 -401.7553 88.1634 -39.7997 18.8955 -8.8533 -13.4901 -2314.2300 -2082.1886 -505.4007 15.5980 -7.1256 7.2092 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin_S CONF224 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6903096 RMSD=2.753e-09 Dipole=1.1656412,1.1954296,-0.7113452 Quadrupole=-1.7718365,-1.9735165,3.745353,-6.7085599,8.5977044,0.9829722 PG=C01 [X(C19H26O3)] 0 -0.452844701 -0.0362108216 -0.1535565388 0 0.780647388 -1.9133063401 -0.3891320092 0 -4.657382981 -1.6185428421 1.0058460286 0 2.7006318322 -0.4254162538 1.6226296733 0 3.2382917997 -0.3209854623 0.2156855336 0 1.7856398805 0.0813622818 0.5005693049 0 2.4921319235 -1.812211859 2.202445516 0 3.1018201059 0.6023981024 2.6658021693 0 4.2119387996 0.7033269171 -0.2179631471 0 0.6991627313 -0.7521027035 -0.0556147583 0 5.22532767 0.5389306702 -1.0807721964 0 -1.606337913 -0.742419638 -0.6812157648 0 6.1394099152 1.6875555957 -1.4278473376 0 5.5637932972 -0.7539004918 -1.7774905235 0 -2.3001616235 -1.6272587035 0.3584318126 0 -2.6307950793 0.2998295614 -1.0698895027 0 -3.8234664417 0.0731025734 -0.4887115196 0 -3.740910736 -1.1213631554 0.3867687586 0 -2.2581617127 1.3988766312 -2.0048309783 0 -5.0957528331 0.8500651209 -0.6281553568 0 -5.1592738634 2.1318473206 0.1726545546 0 -4.1845299006 2.6592957645 0.908280363 0 3.2977435703 -1.279084152 -0.2871997726 0 1.5627266768 1.1410667806 0.5257077065 0 1.7107470016 -1.795892255 2.9695347694 0 2.2070832842 -2.5382686951 1.4422329113 0 3.4184791112 -2.1510194414 2.6769882091 0 4.070828052 0.3386512404 3.1010801252 0 3.1817789676 1.6114803208 2.259164853 0 2.3643171848 0.6252560413 3.473696668 0 4.0801850972 1.692386794 0.2132842247 0 -1.2749858855 -1.3165085826 -1.5509430174 0 5.8648548566 2.6053997358 -0.9036201879 0 7.1792780273 1.4478313741 -1.17559884 0 6.118218825 1.8897433762 -2.5054320841 0 6.5852657154 -1.0635149533 -1.5272023067 0 4.8941470859 -1.5754982698 -1.5257771285 0 5.5369895441 -0.6181586088 -2.8649561694 0 -1.8519019126 -1.4904204244 1.3452031038 0 -2.263620539 -2.6913984776 0.1238505184 0 -1.4356983686 1.9825449847 -1.5805218349 0 -3.0938891662 2.069932755 -2.203158441 0 -1.8954135712 0.9875871374 -2.9537628531 0 -5.2809399473 1.0884866773 -1.6832435942 0 -5.9226197771 0.2036185429 -0.3123142972 0 -6.1170151406 2.6457039712 0.1184087793 0 -4.3332282111 3.585722864 1.4509324593 0 -3.2128825617 2.1858545997 1.000915455