Gaussian 16 GINC-CIBELES05 ALCAMI Optimization Prallethrin_RR CONF65 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.492,.0354,.1793;-.8081,-1.1222,1.5796;4.5417,-2.1893,.5319;-2.7211,-1.2156,-.9033;-3.1869,-.1612,.0536;-1.7438,-.1647,-.4052;-2.6325,-2.6409,-.4153;-3.1147,-1.1157,-2.3577;-4.0702,.951,-.3496;-.6801,-.4845,.5677;-5.2288,1.2911,.2192;1.6139,-.1972,1.0272;-6.0189,2.4625,-.284;-5.8503,.5708,1.3768;2.2118,-1.5945,.8996;2.709,.7422,.5942;3.8591,.0951,.3762;3.6777,-1.3531,.5903;2.4464,2.1992,.4869;5.1874,.67,-.0175;5.1438,1.3906,-1.2831;5.0939,1.9914,-2.3206;-3.313,-.5174,1.0703;-1.4669,.5857,-1.1377;-2.4094,-2.715,.6457;-1.8634,-3.1928,-.9597;-3.5839,-3.1458,-.5921;-2.4317,-1.6968,-2.9794;-3.1094,-.0929,-2.7316;-4.1204,-1.5125,-2.5063;-3.7319,1.5504,-1.19;1.3311,.0168,2.0635;1.7607,-2.1467,.0722;2.0888,-2.2027,1.7948;-7.016,2.1549,-.609;-6.1644,3.2053,.5043;-5.5318,2.9582,-1.123;-6.8458,.2082,1.1089;-5.2743,-.2854,1.7197;-5.9844,1.2447,2.2265;3.3603,2.778,.376;1.9069,2.5616,1.3641;1.817,2.407,-.38;5.5561,1.3398,.7656;5.9139,-.1435,-.0877;5.0582,2.5182,-3.2432; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476193/Gau-3946783.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476193/" 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 Prallethrin_RR CONF65 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 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 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 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 -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 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3398 1.4254 1.2029 1.2038 1.4981 1.5191 1.5091 1.5101 1.5143 1.4764 1.0846 1.4766 1.0845 1.0868 1.092 1.0915 1.0912 1.089 1.0913 1.3347 1.0863 1.4998 1.4985 1.5252 1.5064 1.0953 1.0929 1.0929 1.0894 1.0929 1.0874 1.0927 1.5175 1.0922 1.0892 1.3376 1.4844 1.4751 1.4999 1.0875 1.0917 1.0913 1.4571 1.0944 1.0929 1.1999 1.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 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 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 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 116.9228 118.456 119.1795 120.6399 115.9579 112.9055 122.8076 113.8099 119.2853 113.2048 115.7097 121.9809 114.9248 119.1681 116.5092 114.2652 113.0846 110.9443 109.4712 107.9199 107.7888 107.4265 110.5042 113.0515 110.3192 107.5526 107.7976 107.4134 126.5066 116.1381 117.3541 122.8671 110.8023 126.3305 120.8831 124.5243 114.5925 114.0976 107.4239 109.1312 105.2074 111.0617 109.7401 111.138 111.038 112.2236 106.5131 107.8744 107.8043 110.356 113.7286 110.8008 107.3744 106.4671 107.7891 104.4741 111.3826 113.4812 108.9636 111.4368 107.0853 111.7321 120.2835 127.9672 110.2137 128.2312 121.5529 126.3477 125.9176 107.7345 112.4011 110.8043 110.2655 108.6967 107.5992 106.8662 113.0225 110.1919 108.6781 109.1983 109.3982 106.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.3689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3553 179.4877 180.4774 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 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 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 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 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 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 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 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 -0.027 -179.9328 77.7174 -166.08 -47.1619 -141.3027 6.758 2.7621 150.8228 -0.1579 145.3721 -142.4829 3.0471 -30.2555 -151.6727 89.939 40.166 -81.2512 160.3605 -176.4583 62.1245 -56.2637 158.8246 38.2236 -82.0671 89.9488 -30.6522 -150.9429 -55.2404 -175.8414 63.8679 134.6965 -8.8493 -6.7096 -150.2554 126.2081 -54.2028 -161.7819 17.8071 -21.3004 158.2886 133.7274 -46.1744 -156.3306 23.7676 -12.0091 168.0891 179.1501 -0.9599 -0.4345 179.4555 120.6812 -120.9456 -0.2124 -59.2191 59.1541 179.8872 -121.5823 -0.8514 120.7481 58.3139 179.0448 -59.3557 125.3232 7.8391 -113.0979 7.8385 -109.6455 129.4175 -110.8306 131.6854 10.7484 -128.1845 53.2091 -6.2623 175.1312 113.2894 -65.317 172.7614 -7.0868 -68.1046 112.0473 49.8428 -130.0053 1.777 -177.6908 -179.7495 0.7827 167.6893 45.8513 -72.2572 -10.6686 -132.5065 109.3849 -176.3285 3.5205 3.1808 -176.9702 -59.642 62.8358 178.7175 120.9442 -116.5781 -0.6964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 650 A 628 A 984 650 1734.2689198408 46 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= 628 RedAO= T EigKep= 1.48D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.07D-07 NBFU= 627 Berny optimization. local minimum Step number 22 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00104 0.00160 0.00211 0.00642 0.00688 0.00768 0.00789 0.01001 0.01053 0.01287 0.01312 0.01407 0.01692 0.01854 0.02084 0.02108 0.02432 0.02491 0.02693 0.02870 0.02958 0.03209 0.03437 0.04146 0.04507 0.04614 0.04904 0.05365 0.05531 0.05604 0.05631 0.05849 0.05931 0.06073 0.06878 0.06899 0.07057 0.07135 0.07312 0.07406 0.07574 0.07632 0.07898 0.08038 0.08321 0.08379 0.09474 0.09792 0.10343 0.12436 0.14014 0.14977 0.15776 0.15991 0.15994 0.15997 0.15998 0.16000 0.16000 0.16002 0.16004 0.16005 0.16009 0.16016 0.16025 0.16050 0.16069 0.16113 0.16211 0.16391 0.18478 0.18722 0.21695 0.22440 0.22644 0.22971 0.24453 0.24673 0.24770 0.24992 0.25002 0.25133 0.25639 0.27362 0.27921 0.28968 0.29654 0.30586 0.31045 0.31438 0.31549 0.31858 0.32468 0.32911 0.33091 0.34010 0.34237 0.34296 0.34378 0.34436 0.34480 0.34482 0.34503 0.34525 0.34537 0.34589 0.34592 0.34628 0.34654 0.34670 0.34715 0.34865 0.34895 0.34962 0.35060 0.35154 0.35231 0.35273 0.35439 0.35656 0.35949 0.36170 0.37626 0.38186 0.39186 0.54355 0.56648 0.60880 1.00101 1.03032 1.04992 -1.84047616e-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 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 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 2.57115 2.73862 2.28822 2.29190 2.85267 2.89908 2.86773 2.86934 2.89957 2.79350 2.04786 2.79188 2.04683 2.05826 2.06942 2.06843 2.06754 2.06139 2.06836 2.53421 2.05409 2.85050 2.84803 2.89508 2.85883 2.06688 2.07216 2.07223 2.06369 2.07171 2.05870 2.07156 2.88405 2.06449 2.06015 2.54154 2.81471 2.79942 2.85216 2.05905 2.07087 2.06776 2.76257 2.07183 2.06947 2.27142 2.00790 2.02893 2.05805 2.09380 2.09378 2.02217 1.97397 2.16035 1.97238 2.08984 1.95001 2.02675 2.12679 2.01439 2.06952 2.04426 1.99195 1.95918 1.93052 1.90932 1.88828 1.89403 1.88048 1.92123 1.97086 1.92187 1.88098 1.88415 1.88212 2.21617 2.01997 2.04704 2.14244 1.93124 2.20950 2.10890 2.18019 1.99409 1.97897 1.87549 1.88069 1.84125 1.95090 1.93562 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0.00003 0.00004 0.00006 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 0.00008 0.00009 0.00008 0.00008 0.00009 0.00009 0.00001 0.00002 0.00001 0.00003 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00006 -0.00008 -0.00007 -0.00001 0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00000 0.00008 0.00007 0.00007 0.00010 0.00010 0.00010 0.00010 0.00009 0.00009 0.00015 0.00015 0.00014 0.00013 0.00014 0.00013 0.00014 0.00014 0.00014 0.00002 -0.00000 0.00004 0.00002 0.00011 0.00010 0.00011 0.00010 0.00008 0.00007 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00015 -0.00018 -0.00016 -0.00011 -0.00014 -0.00013 -0.00017 -0.00020 -0.00018 0.00012 0.00009 0.00010 0.00007 0.00015 0.00012 0.00009 0.00009 0.00012 0.00013 0.00010 0.00010 -0.00004 -0.00007 -0.00001 -0.00004 -0.00000 -0.00001 -0.00000 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 -0.00019 -0.00019 -0.00018 -0.00022 -0.00022 -0.00021 2.57117 2.73866 2.28821 2.29189 2.85265 2.89907 2.86772 2.86935 2.89959 2.79349 2.04787 2.79189 2.04683 2.05826 2.06942 2.06843 2.06754 2.06139 2.06837 2.53422 2.05409 2.85050 2.84802 2.89507 2.85882 2.06688 2.07217 2.07224 2.06370 2.07171 2.05870 2.07157 2.88406 2.06449 2.06016 2.54154 2.81470 2.79943 2.85216 2.05905 2.07088 2.06776 2.76257 2.07183 2.06947 2.27142 2.00790 2.02891 2.05808 2.09379 2.09379 2.02218 1.97395 2.16035 1.97239 2.08984 1.95000 2.02675 2.12677 2.01439 2.06950 2.04426 1.99197 1.95919 1.93053 1.90932 1.88828 1.89401 1.88047 1.92124 1.97087 1.92188 1.88097 1.88414 1.88211 2.21618 2.01997 2.04703 2.14244 1.93123 2.20951 2.10890 2.18018 1.99410 1.97896 1.87546 1.88067 1.84126 1.95092 1.93565 1.93391 1.93349 1.95758 1.85953 1.88778 1.88799 1.92408 1.98462 1.92503 1.88281 1.85894 1.88346 1.82159 1.93213 1.98614 1.90414 1.93931 1.87969 1.94704 2.09586 2.24017 1.92568 2.24800 2.10941 2.20234 2.19945 1.88137 1.95968 1.92446 1.91281 1.90661 1.89495 1.86257 1.98128 1.91855 1.87930 1.90601 1.91191 1.86298 3.13312 3.14564 3.13709 3.15066 0.00291 -3.13838 1.39490 -2.86064 -0.77382 -2.47165 0.13366 0.05709 2.66240 -0.01251 2.53410 -2.48236 0.06425 -0.57032 -2.68126 1.53321 0.65678 -1.45416 2.76031 -3.13940 1.03285 -1.03587 2.75867 0.65570 -1.44920 1.54694 -0.55603 -2.66093 -0.96835 -3.07132 1.10697 2.33347 -0.16813 -0.12174 -2.62334 2.48641 -0.65854 -2.53034 0.60790 -0.10388 3.03436 2.33282 -0.80845 -2.74067 0.40124 -0.22075 2.92116 3.14056 -0.00314 0.00236 -3.14134 2.11070 -2.11242 -0.00087 -1.02899 1.03107 -3.14057 -2.10814 0.00868 2.12704 1.03147 -3.13490 -1.01654 2.16290 0.11646 -2.00336 0.11518 -1.93126 2.23211 -1.99024 2.24651 0.12669 -2.21034 0.94677 -0.09390 3.06321 2.02148 -1.10459 3.03179 -0.10226 -1.18574 1.96339 0.88409 -2.24997 0.02900 -3.09776 -3.12972 0.02670 3.10587 0.97542 -1.06989 -0.01731 -2.14777 2.09011 -3.08529 0.04879 0.04284 -3.10627 -1.10349 1.03700 3.06015 2.05430 -2.08839 -0.06524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001003 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.260322e-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 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3606 1.4492 1.2109 1.2128 1.5096 1.5341 1.5175 1.5184 1.5344 1.4783 1.0837 1.4774 1.0831 1.0892 1.0951 1.0946 1.0941 1.0908 1.0945 1.341 1.087 1.5084 1.5071 1.532 1.5128 1.0937 1.0965 1.0966 1.0921 1.0963 1.0894 1.0962 1.5262 1.0925 1.0902 1.3449 1.4895 1.4814 1.5093 1.0896 1.0959 1.0942 1.4619 1.0964 1.0951 1.202 1.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 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 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 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 116.2489 117.9179 119.9657 119.9647 115.862 113.1 123.7789 113.0093 119.7391 111.7274 116.1244 121.8562 115.4158 118.5746 117.1273 114.1303 112.2527 110.6109 109.3958 108.1906 108.5198 107.7436 110.0785 112.9221 110.1151 107.7724 107.9537 107.8375 126.9774 115.7356 117.2868 122.753 110.6519 126.5951 120.8313 124.9155 114.2531 113.3864 107.4576 107.7558 105.4961 111.7782 110.9026 110.8042 110.7808 112.1608 106.5433 108.1623 108.1744 110.2412 113.7101 110.2953 107.8775 106.5097 107.9145 104.3686 110.7014 113.7978 109.0989 111.1149 107.6993 111.5567 120.0834 128.3529 110.3331 128.8023 120.8592 126.1845 126.0189 107.795 112.2809 110.2631 109.5957 109.2408 108.5729 106.7176 113.5202 109.9241 107.6751 109.2064 109.5448 106.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2312 179.7418 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 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 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 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 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 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 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 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 0.1663 -179.8161 79.9252 -163.8981 -44.3326 -141.6146 7.657 3.2726 152.5442 -0.7145 145.1947 -142.2276 3.6817 -32.6816 -153.6289 87.8422 37.6246 -83.3228 158.1484 -179.8798 59.1729 -59.3559 158.052 37.5599 -83.0412 88.6258 -31.8663 -152.4674 -55.4901 -175.9822 63.4166 133.6968 -9.6331 -6.9776 -150.3075 142.4541 -37.7372 -144.9844 34.8243 -5.9563 173.8524 133.6608 -46.3207 -157.0273 22.9911 -12.647 167.3715 179.9414 -0.1794 0.1353 -179.9855 120.9345 -121.0326 -0.0495 -58.9569 59.076 -179.9409 -120.7891 0.4959 121.869 59.0971 -179.6178 -58.2448 123.9334 6.6827 -114.7745 6.6057 -110.645 127.8978 -114.0225 128.7268 7.2696 -126.6501 54.2411 -5.386 175.5052 115.8134 -63.2953 173.704 -5.8647 -67.945 112.4863 50.6491 -128.9197 1.6642 -177.4845 -179.3192 1.5321 177.9534 55.8877 -61.3001 -0.9896 -123.0553 119.7569 -176.7724 2.7972 2.4548 -177.9756 -63.2145 59.4269 175.3442 117.7154 -119.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454751929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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8.105549 9.482969 9.893607 1.757743 0.000000 6.884461 6.823431 11.508247 5.057499 4.088321 4.997867 6.366994 4.938558 2.611420 6.217787 2.170407 8.182043 1.092060 3.484139 9.281037 8.796140 10.019961 10.388142 8.272220 11.127126 10.946963 10.932795 4.696609 4.763547 6.733577 7.185252 6.436732 5.944122 4.264204 4.941046 2.294686 8.164022 9.028491 9.742720 1.772438 1.772604 0.000000 7.240675 5.978072 11.541954 5.042776 3.845994 5.334614 5.589557 5.702241 3.235556 6.074075 2.148613 8.233941 2.788637 1.096302 9.100152 9.317423 10.512564 10.501073 9.176881 11.878483 12.156165 12.498165 3.519774 5.856428 5.492894 6.673828 5.377292 6.760804 5.751885 5.454808 4.110963 7.854961 8.940734 9.133475 2.604676 3.145208 3.790712 0.000000 5.727370 4.283264 9.882462 4.006702 2.710970 4.063472 4.442865 5.053798 2.714687 4.519460 2.186009 6.600449 3.493995 1.089415 7.435937 7.758332 8.921430 8.852619 7.746522 10.323066 10.717296 11.165222 2.042143 4.762525 4.118935 5.514084 4.493889 6.021258 5.236325 5.077608 3.790347 6.165290 7.349737 7.415429 3.806048 3.803261 4.336990 1.766912 0.000000 6.594847 5.518841 10.945041 5.312718 3.855353 5.087323 6.032376 6.166141 3.241738 5.594116 2.149235 7.460502 2.782986 1.096225 8.529653 8.397679 9.665652 9.835687 8.077754 10.961007 11.267660 11.641421 3.478292 5.511121 5.773965 7.076772 6.130052 7.197135 6.063965 6.220624 4.115400 6.961345 8.561372 8.592285 3.134228 2.599095 3.787448 1.756881 1.767265 0.000000 3.960872 5.844648 5.136189 7.393601 7.192199 5.933633 8.120143 8.037649 7.694213 5.199231 8.525578 3.528263 9.265492 9.101508 4.571238 2.153241 2.737581 4.166297 1.089601 2.841365 2.825701 3.325302 7.464614 5.492357 7.923720 8.070848 9.182461 8.033942 7.736946 9.101926 7.586915 3.890579 5.177562 5.370049 10.335534 9.204276 9.065413 10.182432 8.792323 9.041455 0.000000 3.284826 4.676485 5.488083 6.601350 6.128702 5.090458 7.294877 7.494865 6.648028 4.228648 7.321616 2.857250 8.152698 7.693026 4.232729 2.133088 3.265149 4.361242 1.095859 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5.450640 7.025219 2.516205 8.803920 9.158631 7.709019 8.957553 9.432241 10.113968 6.672933 11.158770 4.442374 12.180423 11.615009 4.090865 3.402095 2.116824 2.612713 4.252710 1.095116 2.099420 3.204424 9.322866 7.536344 8.723494 8.478224 10.031164 9.024847 9.485717 10.482094 10.080360 5.088373 4.628525 4.703382 13.163152 12.343563 12.008718 12.623252 11.028711 11.777983 3.934523 4.978260 4.977386 1.758689 0.000000 6.306283 8.524798 5.996249 9.083759 9.424632 7.967586 9.806661 9.138897 9.880269 7.623713 10.971326 6.194970 11.558069 11.896388 6.524583 4.921051 4.540482 5.603560 4.719161 3.726365 2.264493 1.062534 10.009057 7.254218 9.972528 9.390156 10.814279 8.727545 8.757614 10.207102 9.412547 7.050379 6.628251 7.537220 12.576011 11.720189 11.037255 12.893045 11.656501 12.069415 4.029333 5.724159 4.688840 4.217315 4.223087 0.000000 C19H24O3 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5799,-.0014,-.1156;.7296,-1.33,-1.3886;-4.7204,-2.1117,-.2569;2.6003,-1.2473,1.1493;3.1218,-.3074,.0893;1.6547,-.2111,.5283;2.458,-2.7148,.79;2.9632,-1.0233,2.6066;4.0453,.8131,.3667;.6023,-.5945,-.4351;5.0571,1.2346,-.406;-1.7016,-.2993,-.9835;5.9166,2.4009,.0141;5.4459,.6233,-1.7275;-2.3563,-1.6526,-.6882;-2.7719,.7351,-.713;-3.9533,.1602,-.4256;-3.8215,-1.3153,-.4262;-2.4479,2.186,-.804;-5.2826,.8186,-.147;-5.279,1.6562,1.0512;-5.2652,2.3477,2.0342;3.2198,-.7772,-.8823;1.3852,.6171,1.1721;2.1997,-2.8596,-.2582;1.6826,-3.188,1.4016;3.4021,-3.2312,.99;2.2308,-1.5125,3.2555;2.9965,.0326,2.8787;3.9457,-1.4557,2.8206;3.8739,1.3464,1.2982;-1.3497,-.2357,-2.0171;-1.9266,-2.1016,.2102;-2.2585,-2.3748,-1.499;6.968,2.1004,.0953;5.8776,3.2021,-.7336;5.6061,2.8164,.9751;6.4823,.2676,-1.6906;4.8155,-.2138,-2.0254;5.4034,1.377,-2.5223;-3.3178,2.8159,-.6203;-2.0338,2.4212,-1.791;-1.6753,2.4362,-.0707;-5.5879,1.4234,-1.0089;-6.0299,.0256,-.0374;-5.2598,2.9529,2.9075; 0.5042844 0.1135510 0.1062788 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= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 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= 628 RedAO= T EigKep= 1.64D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.37D-07 NBFU= 627 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= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 1.30384137e+00 1.31994683e+00 -3.49832311e-02 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 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 0.003690733 0.007661645 -0.010443053 -0.002123791 -0.007847526 0.012514873 0.010914486 -0.011291487 -0.000592555 -0.001490994 -0.005583496 -0.003614684 -0.006901069 0.002742938 0.005586877 0.007644182 0.004762362 -0.001394863 0.000147809 -0.003818153 0.001992400 -0.000497079 0.000876106 -0.004264344 0.002509029 0.001093374 -0.001690858 -0.010118249 0.001013563 -0.005950731 -0.001376112 0.000903677 0.000599322 0.007217625 -0.000114766 0.006812662 -0.001180367 0.002688877 -0.001753911 -0.000810100 -0.002495412 0.002702651 -0.003001549 -0.005039715 0.001814920 -0.002549392 0.004309154 0.001191851 0.002564678 -0.001233512 -0.000173066 -0.005504259 0.006775551 -0.000379158 0.000435481 0.003308250 0.000237892 0.003766037 0.000503225 -0.000447886 0.001026952 0.000110995 0.000515026 -0.000081139 0.002249202 -0.004110221 0.001284507 -0.000330219 -0.000282799 0.000960843 -0.000310067 0.000965058 0.001239422 0.001352797 0.001782870 0.001590219 -0.000815415 -0.001297377 -0.002097937 -0.000727189 -0.000805264 0.001502147 -0.001386969 -0.000871284 -0.000008905 0.001453701 -0.000089439 -0.002043102 -0.001011537 0.000031147 0.000458207 0.000005266 -0.000761575 -0.002293027 -0.000071639 -0.000697654 -0.000585434 0.000687752 -0.000754980 0.000499148 -0.000627799 0.000599043 -0.002302605 -0.000977760 -0.000361854 -0.000415583 0.001375352 0.002090138 0.001064996 0.000680265 -0.001500825 -0.002232690 -0.000403885 -0.000718631 0.001090535 -0.001210521 0.000291520 -0.000422649 0.001835281 0.001585019 0.001774342 0.000365482 -0.000434204 -0.001644808 0.000062532 0.001753674 -0.001798729 -0.000425995 -0.001546000 0.000111017 0.001210885 0.001304750 0.000012167 -0.002038666 0.000259397 -0.000024994 -0.000266500 0.000306126 0.012514873 0.003269201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.369024037771 -964.369024860582 -0.000000822811 -964.369024861986 -0.000000001405 -964.369024868859 -0.000000006872 -964.369024869430 -0.000000000572 -964.369024869785 -0.000000000355 -964.369024869739 0.000000000046 -964.369024869685 0.000000000053 -964.369024870 8 9.601667750962e+02 -5.694679985528e+03 2.045095086121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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) PT85877S Wed Sep 4 20:42:21 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.168433 -0.214576 -0.291178 0.223674 0.520929 -0.007900 -0.548828 -0.554210 0.123278 -0.551218 -0.080206 -0.445358 -0.605694 -0.745139 -0.021128 0.122395 0.422770 -0.216138 -0.643309 -0.427822 0.955900 -0.964053 0.151231 0.152320 0.170684 0.140772 0.143035 0.148547 0.127865 0.144581 0.094300 0.200130 0.205884 0.205771 0.144448 0.143409 0.132713 0.146865 0.132887 0.147550 0.164249 0.156697 0.187485 0.191943 0.194246 0.151767 -0.00000 -19.17752 -19.11856 -19.11644 -10.31071 -10.26421 -10.25350 -10.21631 -10.21076 -10.20846 -10.19945 -10.19712 -10.19386 -10.18665 -10.18621 -10.18557 -10.18191 -10.17295 -10.17239 -10.17015 -10.16990 -10.16740 -10.16486 -1.11735 -1.05002 -1.03150 -0.89456 -0.88076 -0.81762 -0.80953 -0.77004 -0.75446 -0.74321 -0.72106 -0.70322 -0.69988 -0.69267 -0.68625 -0.63853 -0.58587 -0.57241 -0.56320 -0.54828 -0.54541 -0.52646 -0.50903 -0.49643 -0.48861 -0.47942 -0.47785 -0.47291 -0.46621 -0.45669 -0.44805 -0.44185 -0.43778 -0.43436 -0.43131 -0.42253 -0.41661 -0.41055 -0.40878 -0.40309 -0.39667 -0.39311 -0.39250 -0.38939 -0.38119 -0.37587 -0.37227 -0.36366 -0.35882 -0.33900 -0.32941 -0.32115 -0.29772 -0.29097 -0.28813 -0.28257 -0.27346 -0.25785 -0.23590 -0.06377 -0.01986 -0.00815 -0.00098 0.00591 0.00858 0.01158 0.01484 0.01914 0.02114 0.02484 0.02706 0.03198 0.03278 0.03607 0.04306 0.04357 0.04556 0.04845 0.04962 0.05478 0.05638 0.06101 0.06287 0.06526 0.06732 0.07175 0.07476 0.07811 0.08168 0.08442 0.08826 0.08943 0.09369 0.09891 0.10100 0.10234 0.10555 0.10802 0.11209 0.11691 0.11923 0.12185 0.12299 0.12829 0.12992 0.13164 0.13677 0.13965 0.14205 0.14523 0.15049 0.15402 0.15458 0.15604 0.16015 0.16640 0.16730 0.17001 0.17178 0.17663 0.17785 0.18133 0.18352 0.18611 0.18874 0.19098 0.19448 0.19672 0.19827 0.20043 0.20197 0.20606 0.20880 0.20969 0.21342 0.21559 0.21869 0.22200 0.22428 0.22698 0.23145 0.23245 0.23510 0.23787 0.23920 0.24019 0.24355 0.24400 0.24761 0.24865 0.25299 0.25801 0.25990 0.26193 0.26553 0.27130 0.27163 0.27462 0.27683 0.28060 0.28522 0.28624 0.29322 0.29548 0.29972 0.30102 0.30448 0.30621 0.31084 0.31303 0.32070 0.32376 0.33011 0.33555 0.33749 0.34076 0.34469 0.34762 0.35358 0.36074 0.36712 0.37030 0.37089 0.37424 0.38271 0.39179 0.39315 0.39588 0.40334 0.41013 0.41736 0.42322 0.42589 0.42981 0.43722 0.44570 0.45578 0.45735 0.46120 0.47418 0.47562 0.48258 0.49056 0.49439 0.51058 0.51271 0.51982 0.52378 0.52882 0.53934 0.54076 0.54286 0.54992 0.55873 0.56882 0.57484 0.57771 0.58106 0.58700 0.59478 0.60260 0.60673 0.60883 0.61537 0.61764 0.61877 0.62329 0.63001 0.63218 0.63544 0.64542 0.64705 0.65187 0.65502 0.65621 0.66020 0.66365 0.66930 0.67155 0.67840 0.68248 0.68434 0.69044 0.69128 0.69617 0.69884 0.70505 0.70661 0.71008 0.71254 0.71573 0.72393 0.72595 0.72775 0.73071 0.73617 0.73854 0.74402 0.74680 0.75737 0.75967 0.76175 0.76681 0.77316 0.78124 0.79369 0.79892 0.80260 0.80910 0.81939 0.82588 0.83128 0.84228 0.84534 0.85730 0.87464 0.89367 0.89469 0.90725 0.91627 0.92466 0.93636 0.94030 0.95425 0.95674 0.97597 0.98267 0.99541 0.99880 1.00865 1.02213 1.02720 1.05279 1.05861 1.06293 1.07378 1.08273 1.08991 1.09265 1.10129 1.13662 1.14326 1.14604 1.15328 1.16390 1.17608 1.18415 1.20656 1.21429 1.21683 1.23619 1.24013 1.25347 1.25579 1.27227 1.28414 1.29108 1.29559 1.30770 1.31974 1.33155 1.33460 1.34765 1.35922 1.36211 1.36716 1.38519 1.39320 1.39831 1.41112 1.42015 1.43010 1.43909 1.44605 1.44997 1.45283 1.45762 1.45925 1.46410 1.46962 1.47885 1.49046 1.49407 1.50237 1.51212 1.51761 1.52966 1.53804 1.54199 1.55290 1.56053 1.56735 1.57329 1.57547 1.58342 1.58911 1.59579 1.60302 1.60629 1.61140 1.62150 1.62697 1.62923 1.63691 1.64750 1.64943 1.65477 1.66875 1.67840 1.68309 1.68710 1.68970 1.69611 1.70701 1.70985 1.71371 1.72026 1.72655 1.73795 1.74144 1.74523 1.74703 1.75570 1.76531 1.76976 1.77599 1.78987 1.80505 1.81177 1.81787 1.83482 1.83944 1.85000 1.85369 1.86341 1.87304 1.87756 1.88892 1.89183 1.90019 1.90876 1.91562 1.94099 1.95353 1.96304 1.97819 1.99487 1.99823 2.00795 2.01030 2.03012 2.03323 2.04123 2.05021 2.06056 2.07378 2.07916 2.08677 2.10090 2.10499 2.11291 2.13079 2.13704 2.14178 2.15928 2.16528 2.16887 2.18728 2.20740 2.22598 2.23020 2.24462 2.26205 2.28113 2.29968 2.31332 2.31521 2.33666 2.33805 2.35851 2.37301 2.38921 2.40020 2.41453 2.42710 2.43802 2.45422 2.45832 2.46856 2.48147 2.48320 2.49065 2.49699 2.50399 2.50882 2.51882 2.52938 2.53592 2.53964 2.54009 2.54416 2.55269 2.56586 2.56764 2.58003 2.59230 2.59758 2.60396 2.60962 2.62232 2.62516 2.62958 2.63628 2.64725 2.65610 2.65892 2.67213 2.68123 2.68800 2.70447 2.71084 2.71497 2.72943 2.73469 2.74440 2.76392 2.77059 2.77639 2.78399 2.78742 2.81492 2.82506 2.84043 2.84596 2.86593 2.87519 2.87985 2.88246 2.88356 2.88855 2.89324 2.91593 2.92505 2.93296 2.94243 2.95057 2.95924 2.97309 2.98380 3.00885 3.02116 3.03835 3.04453 3.05954 3.06686 3.07399 3.08406 3.09804 3.11048 3.11702 3.12526 3.14999 3.15977 3.18733 3.20045 3.21015 3.22743 3.23384 3.25711 3.27577 3.30505 3.31890 3.35388 3.36516 3.37079 3.38186 3.44268 3.47441 3.52307 3.55950 3.58125 3.62610 3.64889 3.67167 3.69135 3.69390 3.75430 3.75574 3.78837 3.79430 3.81280 3.81356 3.82244 3.82905 3.83346 3.84249 3.84292 3.85244 3.87160 3.91872 4.03431 4.06110 4.13546 4.14489 4.18745 4.21992 4.26550 4.26982 4.30098 4.38976 4.39615 4.52124 4.56253 4.58790 5.07908 5.09423 5.11733 5.22820 5.30488 5.40233 5.66235 5.74819 5.89357 23.55114 23.63805 23.68683 23.79843 23.81860 23.86422 23.87689 23.88099 23.90431 23.92796 23.94330 23.96287 23.97215 23.98217 23.98751 24.00728 24.20431 24.24441 25.13638 49.92868 50.02820 50.03549 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 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 0.142510 -0.213101 -0.289765 0.182547 0.610064 -0.019210 -0.539419 -0.514897 -0.085105 -0.581600 0.084454 -0.426043 -0.613812 -0.735006 -0.035929 0.139237 0.418245 -0.210292 -0.625488 -0.359171 0.903364 -1.011957 0.144078 0.156061 0.166764 0.140286 0.144647 0.151234 0.128228 0.148533 0.090439 0.199566 0.206423 0.204573 0.146171 0.144019 0.134298 0.148609 0.137292 0.147193 0.164781 0.160596 0.181598 0.188586 0.193963 0.152435 -0.00000 1.34191847e+00 1.30425036e+00 5.87381211e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4108 3.3151 0.1493 4.7587 -142.6208 -136.3815 -129.5620 -11.3320 5.5556 -2.3519 -6.4327 -0.1934 6.6261 -11.3320 5.5556 -2.3519 148.8407 7.8858 3.1692 28.5189 68.9488 -31.8738 -13.5476 12.8446 10.6015 -8.2695 -11848.0646 -2028.3756 -1132.4584 -204.4370 44.2812 -59.9297 25.8967 -27.1273 42.2101 -2381.6803 -2022.6945 -469.5999 4.4972 -35.1353 -37.3446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3690249 5.983E-9 3.635E-6 -4.5468753,-0.0023589,4.5492341,8.8598232,3.2619377,2.2043603 C01 [X(C19H24O3)] -1.3221012 1.3113123 -0.1943519 -0.000003083 0.000004878 -0.000008133 0.000002388 0.000006826 -0.000009741 -0.000004657 0.000004516 0.000000728 0.000005293 -0.000000990 0.000015511 -0.000002085 -0.000001928 -0.000006433 -0.000000978 0.000004806 -0.000008547 0.000001431 0.000003702 -0.000007457 -0.000000801 0.000000108 0.000000374 0.000001466 -0.000003330 0.000000798 -0.000004961 -0.000012607 0.000015783 -0.000003322 0.000001502 0.000001516 0.000011099 -0.000004917 0.000008257 0.000001490 -0.000003081 0.000001054 0.000001527 0.000001824 -0.000003485 -0.000003326 0.000006192 0.000000380 -0.000005304 0.000003183 0.000000162 0.000005031 0.000001250 -0.000001324 0.000007419 -0.000008859 -0.000001652 0.000001409 -0.000003185 0.000000340 -0.000003464 0.000000099 0.000001652 -0.000000429 0.000000826 -0.000001808 -0.000000278 0.000000301 -0.000000535 0.000000750 0.000001128 0.000000803 -0.000000853 -0.000000837 0.000000678 -0.000000216 -0.000001174 0.000001481 0.000000070 -0.000000918 0.000000339 -0.000000640 -0.000001263 0.000001027 -0.000000052 -0.000000498 -0.000001213 0.000000575 -0.000000491 -0.000001613 -0.000000673 0.000000237 -0.000000993 -0.000000236 0.000000169 0.000000032 -0.000003263 0.000000294 -0.000001253 0.000000418 -0.000001430 0.000000662 0.000000178 -0.000001137 -0.000000001 -0.000000926 0.000000282 -0.000000523 -0.000000556 0.000000610 -0.000000334 -0.000000601 0.000000542 -0.000000665 -0.000000560 -0.000000957 0.000000395 -0.000000016 -0.000001122 0.000000942 -0.000000455 -0.000000585 0.000001023 -0.000000528 0.000001548 0.000000252 -0.000000368 0.000001170 0.000000524 -0.000000103 0.000001221 -0.000000256 0.000001003 0.000000859 0.000000108 0.000001145 0.000000928 0.000000760 0.000000041 0.000000309 0.000000389 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4455,-.0001,.1166;-.8865,-1.1746,1.5118;4.5536,-2.1461,.4843;-2.7503,-1.3199,-1.0283;-3.2599,-.2707,-.07;-1.7906,-.2406,-.5111;-2.6307,-2.7458,-.5228;-3.1067,-1.2382,-2.502;-4.1659,.8296,-.4619;-.7461,-.5406,.4898;-5.1729,1.3415,.2608;1.5607,-.2257,1.0141;-6.014,2.4722,-.2774;-5.5738,.8719,1.6357;2.1957,-1.6113,.8587;2.647,.7604,.645;3.8203,.1423,.4211;3.6664,-1.3236,.5694;2.3446,2.2178,.5886;5.1598,.7497,.0826;5.1713,1.4626,-1.1937;5.17,2.052,-2.2412;-3.3671,-.639,.9435;-1.5074,.5147,-1.2339;-2.3769,-2.7883,.5355;-1.8612,-3.2894,-1.081;-3.582,-3.2658,-.6734;-2.3803,-1.8009,-3.0959;-3.1236,-.2147,-2.8789;-4.0951,-1.6755,-2.675;-3.9846,1.2641,-1.4416;1.2076,-.0533,2.0348;1.7613,-2.142,.0083;2.0853,-2.2468,1.7375;-7.0697,2.1806,-.3318;-5.9646,3.3438,.3862;-5.6952,2.7844,-1.2741;-6.6153,.5296,1.6309;-4.9566,.0598,2.0184;-5.5216,1.701,2.3509;3.2242,2.8131,.3457;1.9319,2.5571,1.5454;1.5774,2.4044,-.169;5.4724,1.4336,.8805;5.8954,-.0611,.0559;5.1756,2.5664,-3.171; Gaussian 16 GINC-CIBELES05 ALCAMI Optimization Prallethrin_RR CONF65 gas EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4455,-.0001,.1166;-.8865,-1.1746,1.5118;4.5536,-2.1461,.4843;-2.7503,-1.3199,-1.0283;-3.2599,-.2707,-.07;-1.7906,-.2406,-.5111;-2.6307,-2.7458,-.5228;-3.1067,-1.2382,-2.502;-4.1659,.8296,-.4619;-.7461,-.5406,.4898;-5.1729,1.3415,.2608;1.5607,-.2257,1.0141;-6.014,2.4722,-.2774;-5.5738,.8719,1.6357;2.1957,-1.6113,.8587;2.647,.7604,.645;3.8203,.1423,.4211;3.6664,-1.3236,.5694;2.3446,2.2178,.5886;5.1598,.7497,.0826;5.1713,1.4626,-1.1937;5.17,2.052,-2.2412;-3.3671,-.639,.9435;-1.5074,.5147,-1.2339;-2.3769,-2.7883,.5355;-1.8612,-3.2894,-1.081;-3.582,-3.2658,-.6734;-2.3803,-1.8009,-3.0959;-3.1236,-.2147,-2.8789;-4.0951,-1.6755,-2.675;-3.9846,1.2641,-1.4416;1.2076,-.0533,2.0348;1.7613,-2.142,.0083;2.0853,-2.2468,1.7375;-7.0697,2.1806,-.3318;-5.9646,3.3438,.3862;-5.6952,2.7844,-1.2741;-6.6153,.5296,1.6309;-4.9566,.0598,2.0184;-5.5216,1.701,2.3509;3.2242,2.8131,.3457;1.9319,2.5571,1.5454;1.5774,2.4044,-.169;5.4724,1.4336,.8805;5.8954,-.0611,.0559;5.1756,2.5664,-3.171; Optimization Prallethrin_RR CONF65 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 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 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 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 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 (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 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3606 1.4492 1.2109 1.2128 1.5096 1.5341 1.5175 1.5184 1.5344 1.4783 1.0837 1.4774 1.0831 1.0892 1.0951 1.0946 1.0941 1.0908 1.0945 1.341 1.087 1.5084 1.5071 1.532 1.5128 1.0937 1.0965 1.0966 1.0921 1.0963 1.0894 1.0962 1.5262 1.0925 1.0902 1.3449 1.4895 1.4814 1.5093 1.0896 1.0959 1.0942 1.4619 1.0964 1.0951 1.202 1.0625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 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 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 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 116.2489 117.9179 119.9657 119.9647 115.862 113.1 123.7789 113.0093 119.7391 111.7274 116.1244 121.8562 115.4158 118.5746 117.1273 114.1303 112.2527 110.6109 109.3958 108.1906 108.5198 107.7436 110.0785 112.9221 110.1151 107.7724 107.9537 107.8375 126.9774 115.7356 117.2868 122.753 110.6519 126.5951 120.8313 124.9155 114.2531 113.3864 107.4576 107.7558 105.4961 111.7782 110.9026 110.8042 110.7808 112.1608 106.5433 108.1623 108.1744 110.2412 113.7101 110.2953 107.8775 106.5097 107.9145 104.3686 110.7014 113.7978 109.0989 111.1149 107.6993 111.5567 120.0834 128.3529 110.3331 128.8023 120.8592 126.1845 126.0189 107.795 112.2809 110.2631 109.5957 109.2408 108.5729 106.7176 113.5202 109.9241 107.6751 109.2064 109.5448 106.7412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 179.5148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2312 179.7418 180.5205 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 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 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 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 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 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 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 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 0.1663 -179.8161 79.9252 -163.8981 -44.3326 -141.6146 7.657 3.2726 152.5442 -0.7145 145.1947 -142.2276 3.6817 -32.6816 -153.6289 87.8422 37.6246 -83.3228 158.1484 -179.8798 59.1729 -59.3559 158.052 37.5599 -83.0412 88.6258 -31.8663 -152.4674 -55.4901 -175.9822 63.4166 133.6968 -9.6331 -6.9776 -150.3075 142.4541 -37.7372 -144.9844 34.8243 -5.9563 173.8524 133.6608 -46.3207 -157.0273 22.9911 -12.647 167.3715 179.9414 -0.1794 0.1353 -179.9855 120.9345 -121.0326 -0.0495 -58.9569 59.076 -179.9409 -120.7891 0.4959 121.869 59.0971 -179.6178 -58.2448 123.9334 6.6827 -114.7745 6.6057 -110.645 127.8978 -114.0225 128.7268 7.2696 -126.6501 54.2411 -5.386 175.5052 115.8134 -63.2953 173.704 -5.8647 -67.945 112.4863 50.6491 -128.9197 1.6642 -177.4845 -179.3192 1.5321 177.9534 55.8877 -61.3001 -0.9896 -123.0553 119.7569 -176.7724 2.7972 2.4548 -177.9756 -63.2145 59.4269 175.3442 117.7154 -119.6432 -3.7259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00099 0.00108 0.00115 0.00135 0.00178 0.00241 0.00259 0.00291 0.00456 0.00804 0.01318 0.01408 0.01451 0.01805 0.01897 0.01936 0.02042 0.02120 0.02372 0.02448 0.02844 0.02915 0.03472 0.03719 0.03867 0.04073 0.04372 0.04431 0.04546 0.04572 0.04609 0.04742 0.05153 0.05402 0.05527 0.05634 0.05701 0.05814 0.05842 0.06002 0.06256 0.06325 0.06435 0.06468 0.06617 0.06894 0.08875 0.08984 0.09335 0.09566 0.11943 0.12038 0.12099 0.12239 0.12356 0.12556 0.13029 0.13207 0.13443 0.13726 0.13950 0.14035 0.14103 0.14136 0.14395 0.14607 0.14651 0.15015 0.15497 0.15727 0.16025 0.17110 0.17273 0.18169 0.18219 0.18755 0.19014 0.19868 0.20684 0.20928 0.21256 0.21797 0.22931 0.23161 0.23567 0.25472 0.25947 0.26047 0.27492 0.28509 0.29820 0.30425 0.31571 0.31740 0.31906 0.32051 0.32099 0.32185 0.32264 0.32397 0.32701 0.32748 0.32762 0.32932 0.32975 0.33301 0.33349 0.33548 0.33569 0.33689 0.33961 0.34065 0.34153 0.34188 0.34368 0.34449 0.34769 0.34784 0.34970 0.35049 0.35506 0.35768 0.37015 0.38490 0.41217 0.44686 0.54586 0.61455 0.82435 0.83726 1.08951 Angle between quadratic step and forces= 78.98 degrees. 1 2 0.00029951 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.57115 2.73862 2.28822 2.29190 2.85267 2.89908 2.86773 2.86934 2.89957 2.79350 2.04786 2.79188 2.04683 2.05826 2.06942 2.06843 2.06754 2.06139 2.06836 2.53421 2.05409 2.85050 2.84803 2.89508 2.85883 2.06688 2.07216 2.07223 2.06369 2.07171 2.05870 2.07156 2.88405 2.06449 2.06015 2.54154 2.81471 2.79942 2.85216 2.05905 2.07087 2.06776 2.76257 2.07183 2.06947 2.27142 2.00790 2.02893 2.05805 2.09380 2.09378 2.02217 1.97397 2.16035 1.97238 2.08984 1.95001 2.02675 2.12679 2.01439 2.06952 2.04426 1.99195 1.95918 1.93052 1.90932 1.88828 1.89403 1.88048 1.92123 1.97086 1.92187 1.88098 1.88415 1.88212 2.21617 2.01997 2.04704 2.14244 1.93124 2.20950 2.10890 2.18019 1.99409 1.97897 1.87549 1.88069 1.84125 1.95090 1.93562 1.93390 1.93349 1.95758 1.85953 1.88779 1.88800 1.92407 1.98462 1.92502 1.88282 1.85894 1.88346 1.82158 1.93210 1.98615 1.90414 1.93932 1.87971 1.94703 2.09585 2.24018 1.92568 2.24802 2.10939 2.20233 2.19945 1.88138 1.95967 1.92445 1.91281 1.90661 1.89495 1.86257 1.98130 1.91854 1.87929 1.90601 1.91192 1.86298 3.13312 3.14563 3.13709 3.15068 0.00290 -3.13838 1.39496 -2.86056 -0.77375 -2.47164 0.13364 0.05712 2.66240 -0.01247 2.53413 -2.48234 0.06426 -0.57040 -2.68133 1.53314 0.65667 -1.45426 2.76021 -3.13949 1.03276 -1.03596 2.75853 0.65554 -1.44934 1.54681 -0.55617 -2.66106 -0.96849 -3.07147 1.10683 2.33345 -0.16813 -0.12178 -2.62336 2.48629 -0.65864 -2.53045 0.60780 -0.10396 3.03430 2.33282 -0.80845 -2.74064 0.40127 -0.22073 2.92118 3.14057 -0.00313 0.00236 -3.14134 2.11070 -2.11242 -0.00086 -1.02899 1.03107 -3.14056 -2.10817 0.00866 2.12701 1.03144 -3.13492 -1.01656 2.16305 0.11664 -2.00319 0.11529 -1.93112 2.23224 -1.99007 2.24671 0.12688 -2.21046 0.94669 -0.09400 3.06314 2.02133 -1.10471 3.03171 -0.10236 -1.18586 1.96326 0.88399 -2.25007 0.02905 -3.09769 -3.12971 0.02674 3.10587 0.97542 -1.06989 -0.01727 -2.14772 2.09015 -3.08526 0.04882 0.04284 -3.10626 -1.10330 1.03720 3.06033 2.05452 -2.08817 -0.06503 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00001 0.00003 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00008 0.00005 0.00007 0.00005 0.00008 -0.00000 0.00003 -0.00009 -0.00005 -0.00008 -0.00004 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00004 0.00002 0.00002 0.00023 0.00024 0.00024 0.00023 0.00024 0.00023 0.00021 0.00022 0.00021 0.00001 0.00001 0.00004 0.00004 0.00019 0.00018 0.00019 0.00018 0.00015 0.00014 0.00011 0.00009 0.00007 0.00005 0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00021 -0.00026 -0.00025 -0.00016 -0.00021 -0.00019 -0.00024 -0.00029 -0.00027 0.00017 0.00012 0.00014 0.00008 0.00021 0.00016 0.00011 0.00014 0.00017 0.00020 0.00013 0.00016 -0.00005 -0.00011 0.00001 -0.00005 -0.00007 -0.00007 -0.00008 -0.00013 -0.00013 -0.00015 -0.00003 -0.00006 0.00002 -0.00001 -0.00044 -0.00045 -0.00041 -0.00050 -0.00052 -0.00048 0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00001 0.00003 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00008 0.00005 0.00007 0.00005 0.00008 -0.00000 0.00003 -0.00009 -0.00005 -0.00008 -0.00004 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00004 0.00002 0.00002 0.00023 0.00024 0.00024 0.00023 0.00024 0.00023 0.00021 0.00022 0.00021 0.00001 0.00001 0.00004 0.00004 0.00019 0.00018 0.00019 0.00018 0.00015 0.00014 0.00011 0.00009 0.00007 0.00005 0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00021 -0.00026 -0.00025 -0.00016 -0.00021 -0.00019 -0.00024 -0.00029 -0.00027 0.00017 0.00012 0.00014 0.00008 0.00021 0.00016 0.00011 0.00014 0.00017 0.00020 0.00013 0.00016 -0.00005 -0.00011 0.00001 -0.00005 -0.00007 -0.00007 -0.00008 -0.00013 -0.00013 -0.00015 -0.00003 -0.00006 0.00002 -0.00001 -0.00044 -0.00045 -0.00041 -0.00050 -0.00052 -0.00048 2.57117 2.73867 2.28821 2.29188 2.85264 2.89906 2.86772 2.86937 2.89959 2.79349 2.04787 2.79190 2.04683 2.05826 2.06942 2.06843 2.06754 2.06139 2.06837 2.53422 2.05409 2.85050 2.84802 2.89506 2.85882 2.06687 2.07217 2.07224 2.06370 2.07171 2.05870 2.07157 2.88406 2.06449 2.06016 2.54154 2.81470 2.79943 2.85215 2.05905 2.07088 2.06776 2.76258 2.07183 2.06947 2.27142 2.00790 2.02891 2.05810 2.09376 2.09382 2.02216 1.97394 2.16036 1.97240 2.08986 1.94998 2.02674 2.12677 2.01441 2.06947 2.04427 1.99197 1.95919 1.93053 1.90932 1.88828 1.89401 1.88048 1.92124 1.97087 1.92188 1.88097 1.88414 1.88211 2.21618 2.01997 2.04703 2.14245 1.93123 2.20951 2.10890 2.18019 1.99410 1.97895 1.87545 1.88066 1.84126 1.95093 1.93566 1.93391 1.93349 1.95758 1.85953 1.88778 1.88799 1.92408 1.98462 1.92503 1.88281 1.85894 1.88345 1.82159 1.93214 1.98614 1.90415 1.93929 1.87968 1.94704 2.09587 2.24016 1.92568 2.24798 2.10943 2.20234 2.19945 1.88137 1.95968 1.92447 1.91281 1.90660 1.89494 1.86257 1.98125 1.91856 1.87931 1.90601 1.91191 1.86300 3.13311 3.14564 3.13709 3.15067 0.00289 -3.13841 1.39504 -2.86051 -0.77368 -2.47159 0.13372 0.05712 2.66243 -0.01256 2.53408 -2.48242 0.06422 -0.57042 -2.68136 1.53310 0.65671 -1.45423 2.76023 -3.13946 1.03279 -1.03594 2.75876 0.65579 -1.44911 1.54704 -0.55593 -2.66083 -0.96828 -3.07125 1.10704 2.33346 -0.16812 -0.12174 -2.62332 2.48648 -0.65846 -2.53026 0.60798 -0.10380 3.03444 2.33293 -0.80835 -2.74058 0.40132 -0.22067 2.92123 3.14056 -0.00314 0.00236 -3.14133 2.11072 -2.11240 -0.00085 -1.02898 1.03109 -3.14055 -2.10814 0.00868 2.12705 1.03147 -3.13489 -1.01653 2.16283 0.11638 -2.00344 0.11513 -1.93133 2.23204 -1.99031 2.24642 0.12660 -2.21029 0.94681 -0.09387 3.06323 2.02154 -1.10456 3.03182 -0.10222 -1.18569 1.96345 0.88412 -2.24991 0.02900 -3.09780 -3.12970 0.02669 3.10581 0.97536 -1.06997 -0.01740 -2.14785 2.09001 -3.08530 0.04876 0.04286 -3.10627 -1.10374 1.03674 3.05992 2.05402 -2.08868 -0.06551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001268 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.905628e-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 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 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 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3606 1.4492 1.2109 1.2128 1.5096 1.5341 1.5175 1.5184 1.5344 1.4783 1.0837 1.4774 1.0831 1.0892 1.0951 1.0946 1.0941 1.0908 1.0945 1.341 1.087 1.5084 1.5071 1.532 1.5128 1.0937 1.0965 1.0966 1.0921 1.0963 1.0894 1.0962 1.5262 1.0925 1.0902 1.3449 1.4895 1.4814 1.5093 1.0896 1.0959 1.0942 1.4619 1.0964 1.0951 1.202 1.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 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 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 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 116.2489 117.9179 119.9657 119.9647 115.862 113.1 123.7789 113.0093 119.7391 111.7274 116.1244 121.8562 115.4158 118.5746 117.1273 114.1303 112.2527 110.6109 109.3958 108.1906 108.5198 107.7436 110.0785 112.9221 110.1151 107.7724 107.9537 107.8375 126.9774 115.7356 117.2868 122.753 110.6519 126.5951 120.8313 124.9155 114.2531 113.3864 107.4576 107.7558 105.4961 111.7782 110.9026 110.8042 110.7808 112.1608 106.5433 108.1623 108.1744 110.2412 113.7101 110.2953 107.8775 106.5097 107.9145 104.3686 110.7014 113.7978 109.0989 111.1149 107.6993 111.5567 120.0834 128.3529 110.3331 128.8023 120.8592 126.1845 126.0189 107.795 112.2809 110.2631 109.5957 109.2408 108.5729 106.7176 113.5202 109.9241 107.6751 109.2064 109.5448 106.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 179.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2312 179.7418 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 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 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 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 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 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 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 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 0.1663 -179.8161 79.9252 -163.8981 -44.3326 -141.6146 7.657 3.2726 152.5442 -0.7145 145.1947 -142.2276 3.6817 -32.6816 -153.6289 87.8422 37.6246 -83.3228 158.1484 -179.8798 59.1729 -59.3559 158.052 37.5599 -83.0412 88.6258 -31.8663 -152.4674 -55.4901 -175.9822 63.4166 133.6968 -9.6331 -6.9776 -150.3075 142.4541 -37.7372 -144.9844 34.8243 -5.9563 173.8524 133.6608 -46.3207 -157.0273 22.9911 -12.647 167.3715 179.9414 -0.1794 0.1353 -179.9855 120.9345 -121.0326 -0.0495 -58.9569 59.076 -179.9409 -120.7891 0.4959 121.869 59.0971 -179.6178 -58.2448 123.9334 6.6827 -114.7745 6.6057 -110.645 127.8978 -114.0225 128.7268 7.2696 -126.6501 54.2411 -5.386 175.5052 115.8134 -63.2953 173.704 -5.8647 -67.945 112.4863 50.6491 -128.9197 1.6642 -177.4845 -179.3192 1.5321 177.9534 55.8877 -61.3001 -0.9896 -123.0553 119.7569 -176.7724 2.7972 2.4548 -177.9756 -63.2145 59.4269 175.3442 117.7154 -119.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1725.0940786374 46 46 46 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 -0.0449791961 0.000000 2.258342 0.000000 4.649405 5.620836 0.000000 3.642206 3.153916 7.504478 0.000000 3.719957 2.992067 8.054511 1.509567 0.000000 2.334918 2.404561 6.698543 1.534125 1.534384 0.000000 4.172595 3.106587 7.279282 1.517538 2.593620 2.642361 0.000000 4.583441 4.587403 8.271766 1.518391 2.621839 2.586744 2.533079 0.000000 4.721025 4.320564 9.261746 2.635421 1.478256 2.605740 3.891584 3.091939 0.000000 1.360595 1.210876 5.537524 2.632249 2.589512 1.477400 3.072465 3.874259 3.805056 0.000000 5.778178 5.125399 10.335310 3.822867 2.523586 3.813002 4.876817 4.307852 1.341047 4.815788 0.000000 1.449214 2.671513 3.595225 4.894263 4.941280 3.682106 5.126530 5.930700 6.007243 2.386541 6.954578 0.000000 6.927622 6.541520 11.557761 5.059184 3.892472 5.024978 6.223656 5.212298 2.479359 6.116859 1.508421 8.143890 0.000000 6.268898 5.116065 10.630001 4.457858 3.093330 4.489782 5.138894 5.259182 2.526545 5.158928 1.507113 7.245155 2.532661 0.000000 2.491949 3.180754 2.446571 5.301775 5.694176 4.432363 5.146877 6.288815 6.940634 3.152249 7.960751 1.532009 9.239275 8.193570 0.000000 2.388370 4.120811 3.479769 6.021506 6.038732 4.693694 6.442948 6.855883 6.902585 3.637281 7.850895 1.512826 8.876558 8.280983 2.423659 0.000000 3.391523 5.007741 2.403849 6.885614 7.109247 5.700684 7.130754 7.644200 8.064223 4.617680 9.074250 2.364869 10.130603 9.500297 2.430144 1.344924 0.000000 3.511517 4.651736 1.212819 6.612591 7.034979 5.667356 6.547434 7.437431 8.188079 4.482097 9.237496 2.415926 10.432348 9.557035 1.526172 2.321191 1.481387 0.000000 2.957804 4.774980 4.892247 6.409980 6.167442 4.934854 7.115214 7.156295 6.739232 4.143781 7.575523 2.601190 8.407168 8.099888 3.841438 1.489479 2.552136 3.780054 0.000000 4.773753 6.504129 2.985775 8.251544 8.482761 7.045702 8.560261 8.886386 9.341979 6.058950 10.351243 3.843529 11.311524 10.846067 3.868149 2.575036 1.509299 2.601187 3.215093 0.000000 5.117652 7.139455 4.027429 8.397780 8.680652 7.199709 8.890064 8.805266 9.387264 6.470170 10.446739 4.556440 11.268109 11.127055 4.745021 3.200945 2.485185 3.624426 3.425959 1.461888 0.000000 5.665000 7.821624 5.043068 8.693284 9.009660 7.529956 9.317926 8.910572 9.582305 7.012904 10.665008 5.367700 11.362915 11.482701 5.645835 4.045271 3.543573 4.642776 4.002330 2.663843 1.201985 0.000000 3.953165 2.600609 8.075817 2.175325 1.083683 2.181697 2.670363 3.506908 2.184117 2.661784 2.765850 4.945625 4.263372 2.762504 5.647753 6.181959 7.248559 7.076566 6.396143 8.682061 9.049267 9.500886 0.000000 2.429493 3.283025 6.838635 2.225546 2.245688 1.083138 3.521141 2.690484 2.786251 2.159696 4.044054 3.874913 5.005628 4.989753 4.755144 4.566092 5.591208 5.779153 4.589074 6.799988 6.745761 6.925729 3.087212 0.000000 3.989408 2.403890 6.960367 2.177408 2.735795 2.816037 1.089183 3.487394 4.157531 2.777382 4.994892 4.722405 6.446843 4.982697 4.732752 6.151841 6.856160 6.218340 6.881613 8.338203 8.833852 9.385927 2.401308 3.846677 0.000000 4.192202 3.485033 6.701264 2.161514 3.477197 3.102459 1.095089 2.788871 4.760426 3.356612 5.849250 5.048327 7.147518 6.203202 4.799743 6.301129 6.805339 6.094472 7.127821 8.183153 8.488330 8.905923 3.659350 3.823590 1.769250 0.000000 5.244958 4.051463 8.293485 2.145748 3.072182 3.519606 1.094565 2.771451 4.142294 4.101490 4.963019 6.207889 6.244659 5.139974 6.202196 7.533217 8.222376 7.606307 8.172360 9.649682 9.962459 10.360316 3.092017 4.348653 1.772496 1.768583 0.000000 4.641937 4.884115 7.811196 2.154809 3.503011 3.076298 2.752480 1.094094 4.128723 4.137121 5.379723 5.908011 6.277496 6.303144 6.050967 6.769614 7.388649 7.086878 7.214539 8.570965 8.443696 8.519533 4.317462 3.096918 3.763248 2.558258 3.075501 0.000000 4.664444 5.020409 8.601138 2.187612 2.812779 2.717379 3.492920 1.090839 2.831842 4.136013 4.059544 6.090831 4.726723 5.250297 6.649409 6.831385 7.696397 7.695676 6.916741 8.849577 8.628954 8.621384 3.853627 2.418710 4.340430 3.778847 3.792615 1.765095 0.000000 5.587183 5.298662 9.219626 2.155598 3.075237 3.471655 2.814573 1.094531 3.343515 4.745490 4.345561 6.906500 5.160861 5.220927 7.215627 7.900099 8.691568 8.419614 8.202341 9.956875 9.894887 9.996234 3.833841 3.683768 3.807631 3.183632 2.607473 1.770115 1.766179 0.000000 4.863306 4.926297 9.393555 2.893351 2.182245 2.818427 4.330876 2.855990 1.086977 4.180326 2.077610 6.245063 2.633114 3.485525 7.194118 6.970327 8.102123 8.323309 6.714902 9.284843 9.161447 9.223210 3.113227 2.596430 4.787048 5.037183 4.612211 3.834672 2.234752 3.189827 0.000000 2.064768 2.432282 4.240187 5.162570 4.943346 3.937763 5.340767 6.371824 5.990673 2.538033 6.767891 1.093745 7.992252 6.855848 2.187851 2.160003 3.077059 3.131503 2.922715 4.480640 5.332191 6.198210 4.739396 4.286998 4.751520 5.440448 6.371433 6.500073 6.552090 7.275488 6.385951 0.000000 2.516087 3.194856 2.832543 4.701600 5.359154 4.062171 4.465044 5.551225 6.647082 3.013845 7.764174 2.173445 9.045832 8.095362 1.092482 3.100593 3.102855 2.147978 4.436723 4.462905 5.105523 5.854005 5.425286 4.391492 4.221443 3.952975 5.502631 5.187000 5.992686 6.458713 6.835133 2.962373 0.000000 3.219361 3.167389 2.770002 5.647353 5.978645 4.909614 5.253531 6.778533 7.306196 3.533434 8.230416 2.209847 9.587905 8.270355 1.090187 3.248473 3.232772 2.171739 4.617353 4.601160 5.645821 6.620100 5.739718 5.418764 4.652947 4.960524 6.242604 6.595642 7.250778 7.615427 7.699208 2.381197 1.762444 0.000000 7.837946 7.272397 12.429213 5.603138 4.537771 5.810525 6.633980 5.665914 3.205230 6.933042 2.157010 9.060091 1.096542 2.796651 10.081777 9.868329 11.104598 11.329305 9.459198 12.319869 12.292273 12.388398 4.825530 5.876047 6.889403 7.590103 6.476372 6.744067 5.272263 5.404484 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0.5042844 0.1135510 0.1062788 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= 628 RedAO= T EigKep= 1.64D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.37D-07 NBFU= 627 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= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369024869553 -964.369024870 1 9.601667752014e+02 -5.694679981908e+03 2.045095082396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14290 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= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.32% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.33D+02 5.31D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 5.28D+01 1.50D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.70D-01 7.95D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.82D-03 4.02D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 4.37D-06 1.75D-04. 111 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 6.70D-09 5.81D-06. 35 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 7.69D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 8.78D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 839 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.85 Bohr**3. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.142510 -0.213101 -0.289765 0.182547 0.610064 -0.019210 -0.539419 -0.514897 -0.085105 -0.581600 0.084454 -0.426043 -0.613812 -0.735006 -0.035929 0.139237 0.418245 -0.210292 -0.625488 -0.359171 0.903365 -1.011957 0.144078 0.156061 0.166764 0.140286 0.144647 0.151234 0.128228 0.148533 0.090439 0.199566 0.206423 0.204573 0.146171 0.144019 0.134298 0.148609 0.137292 0.147193 0.164781 0.160596 0.181598 0.188586 0.193963 0.152435 -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 0.142510 -0.213101 -0.289765 0.182547 0.754143 0.136851 -0.087721 -0.086902 0.005334 -0.581600 0.084454 -0.226477 -0.189324 -0.301913 0.375067 0.139237 0.418245 -0.210292 -0.118513 0.023379 0.903365 -0.859523 -0.00000 1.34191831e+00 1.30425016e+00 5.87377401e-02 2.89822179e+02 2.08070844e+01 2.24065970e+02 -1.78684809e+01 3.74130056e+00 1.99670427e+02 -4.1433 -1.3113 -0.0009 -0.0007 -0.0005 1.7341 12.7467 19.4846 27.1664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6959 19.4235 27.1597 30.3288 40.8622 60.8843 79.6736 88.3734 96.2580 106.3825 128.1320 133.1321 140.4317 167.1020 173.4879 185.4131 208.2218 221.0836 244.9499 247.6996 266.7247 296.0551 301.8610 303.7854 332.2324 345.4126 356.8586 368.4836 404.0158 423.4770 439.4846 464.2220 488.7398 513.9271 521.7267 548.7767 565.6550 583.7526 630.0454 661.3195 675.9432 685.8271 700.7265 721.8061 768.6390 798.8493 833.4030 842.0769 872.5223 879.5993 895.3284 925.9215 940.4158 962.1178 966.1004 977.8598 983.8255 994.7527 1012.6448 1017.2691 1039.4641 1041.4051 1045.2694 1063.1678 1065.3534 1091.9724 1099.7804 1101.2929 1106.4388 1140.3265 1164.4750 1176.1805 1185.8545 1206.0410 1213.7197 1238.1543 1259.9311 1270.0946 1300.2154 1317.5008 1329.6831 1351.1220 1373.5819 1376.8349 1404.3980 1413.1093 1416.2591 1416.7619 1424.2111 1430.7623 1450.5170 1460.0605 1467.9441 1471.3691 1475.8752 1485.9420 1486.9687 1489.3245 1492.6855 1493.1541 1499.6669 1512.6428 1515.3630 1704.0751 1722.4595 1763.4806 1775.9618 2217.8376 3001.0869 3009.7550 3015.9826 3017.2051 3020.5716 3023.1052 3043.0387 3048.0528 3051.3321 3055.8995 3068.6678 3069.5782 3071.8712 3078.3638 3093.6372 3105.2479 3118.3690 3118.8786 3127.0480 3129.5735 3133.5071 3161.5693 3169.1539 3475.5783 4.3782 4.3950 4.1296 3.6591 3.7652 5.0284 3.2604 4.4611 3.4457 1.4205 1.0867 2.1811 2.5960 2.7118 2.2924 1.3125 1.4134 2.3497 1.9479 2.0386 2.7159 3.4274 3.2878 3.4314 2.8995 5.6007 2.9429 3.4263 2.5478 3.9473 2.4856 2.5897 4.4023 2.7488 2.3912 3.3729 3.7388 5.1218 4.6175 3.9583 1.2602 1.2874 4.1673 4.8130 4.3119 4.3132 3.4671 3.2109 2.0420 2.0980 2.5365 3.4065 3.5498 2.0496 1.4108 1.6259 1.7781 1.6906 1.2780 1.8306 2.1169 3.2273 2.2379 2.0886 1.9159 1.8472 1.6661 2.0667 1.4673 1.8659 2.1419 2.3467 1.5179 1.9967 2.3675 1.2494 2.4635 1.6196 1.9147 1.9669 1.9081 1.4436 1.3039 2.0917 1.4025 1.3835 1.4237 1.3137 1.2430 1.2432 1.1157 1.8745 1.0763 1.0455 1.0567 1.0683 1.0526 1.0516 1.0417 1.0527 1.0931 1.1010 1.1077 8.5402 6.2669 11.4405 12.4596 5.9281 1.0381 1.0410 1.0621 1.0392 1.0410 1.0376 1.0994 1.0990 1.0842 1.0976 1.0631 1.1010 1.0954 1.1015 1.0995 1.0991 1.1019 1.0958 1.1000 1.0973 1.0873 1.0885 1.0868 1.1623 0.0004 0.0010 0.0018 0.0020 0.0037 0.0110 0.0122 0.0205 0.0188 0.0095 0.0105 0.0228 0.0302 0.0446 0.0407 0.0266 0.0361 0.0677 0.0689 0.0737 0.1138 0.1770 0.1765 0.1866 0.1886 0.3937 0.2208 0.2741 0.2450 0.4171 0.2829 0.3288 0.6196 0.4278 0.3835 0.5985 0.7048 1.0283 1.0799 1.0199 0.3392 0.3568 1.2056 1.4774 1.5009 1.6217 1.4188 1.3415 0.9159 0.9564 1.1980 1.7207 1.8497 1.1178 0.7758 0.9160 1.0140 0.9857 0.7721 1.1162 1.3477 2.0622 1.4406 1.3909 1.2811 1.2977 1.1873 1.4769 1.0583 1.4295 1.7113 1.9127 1.2577 1.7112 2.0548 1.1285 2.3040 1.5393 1.9072 2.0116 1.9877 1.5527 1.4494 2.3362 1.6298 1.6277 1.6825 1.5536 1.4855 1.4994 1.3830 2.3544 1.3665 1.3336 1.3562 1.3898 1.3712 1.3743 1.3675 1.3828 1.4484 1.4842 1.4986 14.6116 10.9548 20.9621 23.1538 17.1802 5.5088 5.5560 5.6920 5.5740 5.5962 5.5869 5.9984 6.0156 5.9477 6.0390 5.8982 6.1121 6.0901 6.1498 6.1997 6.2443 6.3130 6.2802 6.3373 6.3319 6.2900 6.4104 6.4308 8.2721 0.1692 0.5782 0.9663 0.3431 0.6217 2.1294 0.5497 0.5038 2.7311 0.2287 0.5587 0.7870 0.1901 2.6747 0.4061 0.8297 0.0227 1.5686 1.6313 2.3053 1.2819 4.6552 0.5261 0.6466 7.8918 16.1255 0.5741 2.5055 0.9968 15.9054 0.9526 0.2899 9.1443 5.0059 0.9355 12.2384 0.6210 2.3133 5.7042 1.5133 46.5558 47.4529 3.2527 16.7598 23.1733 0.6828 4.6025 13.0066 8.7954 34.7608 7.6274 20.6939 2.3742 15.4780 1.1409 9.6153 16.1640 3.6839 7.3484 67.3804 19.2412 17.1857 36.4205 1.5948 6.5848 33.1839 2.1948 9.8766 9.7096 223.4090 215.8934 272.5697 39.6697 27.5926 111.1813 11.6503 43.5943 13.7651 29.1416 59.8021 2.5948 28.8123 24.5898 17.3965 80.8023 10.5494 23.6489 19.1167 7.2176 5.7030 3.6074 70.0159 10.0038 0.1663 6.4738 20.7917 8.7426 1.3296 15.4065 7.5538 2.0042 17.5758 2.4871 103.9454 3.6998 197.7503 337.4841 11.0376 37.2985 63.6478 10.0301 22.8426 10.4087 47.5894 11.8647 30.2701 10.4366 3.4435 2.1416 18.4403 5.8083 37.6644 23.0977 19.0363 3.1383 22.9336 11.7091 4.1689 16.1814 1.2979 8.5374 72.5133 0.00 -0.09 0.04 0.01 -0.07 0.02 -0.06 0.05 0.05 0.05 -0.08 -0.02 0.00 -0.02 0.01 0.00 -0.09 0.03 0.11 -0.07 -0.08 0.07 -0.12 -0.02 -0.04 0.01 0.03 0.00 -0.09 0.03 -0.09 0.10 0.02 0.00 -0.07 0.03 -0.13 0.12 0.05 -0.11 0.19 -0.03 -0.04 -0.04 0.05 0.04 -0.03 -0.01 0.01 0.02 -0.00 -0.04 0.01 0.03 0.09 -0.04 -0.04 0.03 0.07 -0.03 0.05 0.12 -0.07 0.07 0.16 -0.10 0.00 0.02 -0.01 -0.02 -0.13 0.07 0.10 -0.04 -0.08 0.13 -0.13 -0.09 0.13 -0.04 -0.11 0.10 -0.18 -0.03 0.03 -0.13 0.02 0.09 -0.09 -0.05 -0.03 -0.05 0.07 0.02 -0.10 0.03 -0.07 -0.04 0.07 -0.06 -0.06 0.07 -0.11 0.17 -0.00 -0.20 0.16 0.10 -0.12 0.05 0.09 -0.09 0.24 -0.09 -0.08 0.18 -0.05 -0.18 0.24 0.01 0.11 -0.01 -0.06 0.10 -0.08 -0.04 0.09 -0.05 -0.04 0.05 0.04 -0.06 0.01 0.09 -0.00 0.08 0.20 -0.13 -0.03 -0.00 -0.06 -0.00 0.06 -0.10 0.02 -0.05 0.19 -0.03 0.01 -0.08 -0.02 0.04 -0.05 -0.02 0.02 -0.07 -0.01 0.02 -0.13 -0.05 -0.03 -0.07 -0.03 0.04 0.01 -0.02 0.03 -0.08 0.05 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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 Prallethrin_RR CONF65 gas Redundant internal coordinates found in file. 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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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5799,-.0014,-.1156;.7296,-1.33,-1.3886;-4.7204,-2.1117,-.2569;2.6003,-1.2473,1.1493;3.1218,-.3074,.0893;1.6547,-.2111,.5283;2.458,-2.7148,.79;2.9632,-1.0233,2.6066;4.0453,.8131,.3667;.6023,-.5945,-.4351;5.0571,1.2346,-.406;-1.7016,-.2993,-.9835;5.9166,2.4009,.0141;5.4459,.6233,-1.7275;-2.3563,-1.6526,-.6882;-2.7719,.7351,-.713;-3.9533,.1602,-.4256;-3.8215,-1.3153,-.4262;-2.4479,2.186,-.804;-5.2826,.8186,-.147;-5.279,1.6562,1.0512;-5.2652,2.3477,2.0342;3.2198,-.7772,-.8823;1.3852,.6171,1.1721;2.1997,-2.8596,-.2582;1.6826,-3.188,1.4016;3.4021,-3.2312,.99;2.2308,-1.5125,3.2555;2.9965,.0326,2.8787;3.9457,-1.4557,2.8206;3.8739,1.3464,1.2982;-1.3497,-.2357,-2.0171;-1.9266,-2.1016,.2102;-2.2585,-2.3748,-1.499;6.968,2.1004,.0953;5.8776,3.2021,-.7336;5.6061,2.8164,.9751;6.4823,.2676,-1.6906;4.8155,-.2138,-2.0254;5.4034,1.377,-2.5223;-3.3178,2.8159,-.6203;-2.0338,2.4212,-1.791;-1.6753,2.4362,-.0707;-5.5879,1.4234,-1.0089;-6.0299,.0256,-.0374;-5.2598,2.9529,2.9075; 0.5042844 0.1135510 0.1062788 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= 628 RedAO= T EigKep= 1.64D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.37D-07 NBFU= 627 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= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369024869531 -964.369024869736 -0.000000000205 -964.369024870 2 9.601667750337e+02 -5.694679981305e+03 2.045095081961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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. PT560.500S Wed Sep 4 22:34:09 2024 -19.17752 -19.11856 -19.11644 -10.31071 -10.26421 -10.25350 -10.21631 -10.21076 -10.20846 -10.19945 -10.19712 -10.19386 -10.18665 -10.18621 -10.18557 -10.18191 -10.17295 -10.17239 -10.17015 -10.16990 -10.16740 -10.16486 -1.11735 -1.05002 -1.03150 -0.89456 -0.88076 -0.81762 -0.80953 -0.77004 -0.75446 -0.74321 -0.72106 -0.70322 -0.69988 -0.69267 -0.68625 -0.63853 -0.58587 -0.57241 -0.56320 -0.54828 -0.54541 -0.52646 -0.50903 -0.49643 -0.48861 -0.47942 -0.47785 -0.47291 -0.46621 -0.45669 -0.44805 -0.44185 -0.43778 -0.43436 -0.43131 -0.42253 -0.41661 -0.41055 -0.40878 -0.40309 -0.39667 -0.39311 -0.39250 -0.38939 -0.38119 -0.37587 -0.37227 -0.36366 -0.35882 -0.33900 -0.32941 -0.32115 -0.29772 -0.29097 -0.28813 -0.28257 -0.27346 -0.25785 -0.23590 -0.06377 -0.01986 -0.00815 -0.00098 0.00591 0.00858 0.01158 0.01484 0.01914 0.02114 0.02484 0.02706 0.03198 0.03278 0.03607 0.04306 0.04357 0.04556 0.04845 0.04962 0.05478 0.05638 0.06101 0.06287 0.06526 0.06732 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0.54076 0.54286 0.54992 0.55873 0.56882 0.57484 0.57771 0.58106 0.58700 0.59478 0.60260 0.60673 0.60883 0.61537 0.61764 0.61877 0.62329 0.63001 0.63218 0.63544 0.64542 0.64705 0.65187 0.65502 0.65621 0.66020 0.66365 0.66930 0.67155 0.67840 0.68248 0.68434 0.69044 0.69128 0.69617 0.69884 0.70505 0.70661 0.71008 0.71254 0.71573 0.72393 0.72595 0.72775 0.73071 0.73617 0.73854 0.74402 0.74680 0.75737 0.75967 0.76175 0.76681 0.77316 0.78124 0.79369 0.79892 0.80260 0.80910 0.81939 0.82588 0.83128 0.84228 0.84534 0.85730 0.87464 0.89367 0.89469 0.90725 0.91627 0.92466 0.93636 0.94030 0.95425 0.95674 0.97597 0.98267 0.99541 0.99880 1.00865 1.02213 1.02720 1.05279 1.05861 1.06293 1.07378 1.08273 1.08991 1.09265 1.10129 1.13662 1.14326 1.14604 1.15328 1.16390 1.17608 1.18415 1.20656 1.21429 1.21683 1.23619 1.24013 1.25347 1.25579 1.27227 1.28414 1.29108 1.29559 1.30770 1.31974 1.33155 1.33460 1.34765 1.35922 1.36211 1.36716 1.38519 1.39320 1.39831 1.41112 1.42015 1.43010 1.43909 1.44605 1.44997 1.45283 1.45762 1.45925 1.46410 1.46962 1.47885 1.49046 1.49407 1.50237 1.51212 1.51761 1.52966 1.53804 1.54199 1.55290 1.56053 1.56735 1.57329 1.57547 1.58342 1.58911 1.59579 1.60302 1.60629 1.61140 1.62150 1.62697 1.62923 1.63691 1.64750 1.64943 1.65477 1.66875 1.67840 1.68309 1.68710 1.68970 1.69611 1.70701 1.70985 1.71371 1.72026 1.72655 1.73795 1.74144 1.74523 1.74703 1.75570 1.76531 1.76976 1.77599 1.78987 1.80505 1.81177 1.81787 1.83482 1.83944 1.85000 1.85369 1.86341 1.87304 1.87756 1.88892 1.89183 1.90019 1.90876 1.91562 1.94099 1.95353 1.96304 1.97819 1.99487 1.99823 2.00795 2.01030 2.03012 2.03323 2.04123 2.05021 2.06056 2.07378 2.07916 2.08677 2.10090 2.10499 2.11291 2.13079 2.13704 2.14178 2.15928 2.16528 2.16887 2.18728 2.20740 2.22598 2.23020 2.24462 2.26205 2.28113 2.29968 2.31332 2.31521 2.33666 2.33805 2.35851 2.37301 2.38921 2.40020 2.41453 2.42710 2.43802 2.45422 2.45832 2.46856 2.48147 2.48320 2.49065 2.49699 2.50399 2.50882 2.51882 2.52938 2.53592 2.53964 2.54009 2.54416 2.55269 2.56586 2.56764 2.58003 2.59230 2.59758 2.60396 2.60962 2.62232 2.62516 2.62958 2.63628 2.64725 2.65610 2.65892 2.67213 2.68123 2.68800 2.70447 2.71084 2.71497 2.72943 2.73469 2.74440 2.76392 2.77059 2.77639 2.78399 2.78742 2.81492 2.82506 2.84043 2.84596 2.86593 2.87519 2.87985 2.88246 2.88356 2.88855 2.89324 2.91593 2.92505 2.93296 2.94243 2.95057 2.95924 2.97309 2.98380 3.00885 3.02116 3.03835 3.04453 3.05954 3.06686 3.07399 3.08406 3.09804 3.11048 3.11702 3.12526 3.14999 3.15977 3.18733 3.20045 3.21015 3.22743 3.23384 3.25711 3.27577 3.30505 3.31890 3.35388 3.36516 3.37079 3.38186 3.44268 3.47441 3.52307 3.55950 3.58125 3.62610 3.64889 3.67167 3.69135 3.69390 3.75430 3.75574 3.78837 3.79430 3.81280 3.81356 3.82244 3.82905 3.83346 3.84249 3.84292 3.85244 3.87160 3.91872 4.03431 4.06110 4.13546 4.14489 4.18745 4.21992 4.26550 4.26982 4.30098 4.38976 4.39615 4.52124 4.56253 4.58790 5.07908 5.09423 5.11733 5.22820 5.30488 5.40233 5.66235 5.74819 5.89357 23.55114 23.63805 23.68683 23.79843 23.81860 23.86422 23.87689 23.88099 23.90431 23.92796 23.94330 23.96287 23.97215 23.98217 23.98751 24.00728 24.20431 24.24441 25.13638 49.92868 50.02820 50.03549 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 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 0.142510 -0.213101 -0.289765 0.182547 0.610064 -0.019210 -0.539419 -0.514897 -0.085105 -0.581600 0.084454 -0.426043 -0.613812 -0.735006 -0.035929 0.139237 0.418245 -0.210292 -0.625488 -0.359171 0.903364 -1.011957 0.144078 0.156061 0.166764 0.140286 0.144647 0.151234 0.128228 0.148533 0.090439 0.199566 0.206423 0.204573 0.146171 0.144019 0.134298 0.148609 0.137292 0.147193 0.164781 0.160596 0.181598 0.188586 0.193963 0.152435 -0.00000 3.4108 3.3151 0.1493 4.7587 -142.6208 -136.3815 -129.5620 -11.3320 5.5556 -2.3519 -6.4326 -0.1934 6.6261 -11.3320 5.5556 -2.3519 148.8407 7.8857 3.1692 28.5189 68.9488 -31.8738 -13.5476 12.8446 10.6015 -8.2695 -11848.0644 -2028.3756 -1132.4584 -204.4370 44.2812 -59.9297 25.8967 -27.1273 42.2101 -2381.6803 -2022.6945 -469.5999 4.4971 -35.1353 -37.3446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Prallethrin_RR CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3690249 RMSD=3.356e-09 Dipole=-1.3221011,1.3113121,-0.1943517 Quadrupole=-4.546872,-0.0023597,4.5492318,8.8598217,3.2619391,2.2043602 PG=C01 [X(C19H24O3)] 0 0.4454588188 -0.0001266755 0.1165947857 0 -0.8864810622 -1.1746015514 1.5118202988 0 4.5535639733 -2.1461127069 0.4842655069 0 -2.750324483 -1.3199269081 -1.0282886253 0 -3.2599458496 -0.2707487037 -0.0700072852 0 -1.7906266844 -0.240578996 -0.5110574667 0 -2.6307298807 -2.745805354 -0.5228290723 0 -3.1067294913 -1.238219068 -2.5019953154 0 -4.1659316758 0.8296482035 -0.4618722007 0 -0.7461069555 -0.540613946 0.4897758365 0 -5.1729467945 1.3415361012 0.2608292774 0 1.5607347754 -0.2257208326 1.0140852163 0 -6.0139940425 2.4721611468 -0.2773724609 0 -5.573771594 0.8718825092 1.6356580137 0 2.1957152121 -1.6112527284 0.8586765558 0 2.6469817749 0.7604160189 0.6449707688 0 3.8202802283 0.142292234 0.4211061984 0 3.6663520151 -1.3235943182 0.5693987643 0 2.3445864328 2.2177859998 0.5885946262 0 5.1598270386 0.7497346392 0.0825613056 0 5.1713341063 1.4626399434 -1.1936638461 0 5.1700345508 2.0519913622 -2.2412467909 0 -3.3670834542 -0.6390473771 0.9435248852 0 -1.5073687235 0.5146945649 -1.2339095142 0 -2.3769225502 -2.7883241108 0.5355160122 0 -1.8612353706 -3.2894141821 -1.0810302234 0 -3.5820358642 -3.2658282307 -0.6733822686 0 -2.3802792465 -1.8009046773 -3.0958787052 0 -3.1235602502 -0.2147078069 -2.8789183431 0 -4.0950656504 -1.6755304963 -2.6750492558 0 -3.9846043736 1.2641004499 -1.4416127507 0 1.2076213919 -0.0533452703 2.0348082046 0 1.7612979655 -2.141979705 0.0083077534 0 2.0853468521 -2.2468178556 1.7375299766 0 -7.0696525114 2.180570095 -0.3318110448 0 -5.9646408067 3.3437998961 0.3861758129 0 -5.6952443978 2.7843769766 -1.2741246894 0 -6.6152577649 0.5295941468 1.6308754543 0 -4.9566085002 0.05981864 2.0183937352 0 -5.5216242786 1.7009816934 2.3509091635 0 3.2242358617 2.8131330687 0.3456752797 0 1.931872424 2.5570553937 1.5453973289 0 1.5774050374 2.4043575399 -0.1689815009 0 5.4723592656 1.4335601067 0.8805107886 0 5.8954199193 -0.0611123849 0.0559132889 0 5.1756087843 2.5663547604 -3.170966008 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4455,-.0001,.1166;-.8865,-1.1746,1.5118;4.5536,-2.1461,.4843;-2.7503,-1.3199,-1.0283;-3.2599,-.2707,-.07;-1.7906,-.2406,-.5111;-2.6307,-2.7458,-.5228;-3.1067,-1.2382,-2.502;-4.1659,.8296,-.4619;-.7461,-.5406,.4898;-5.1729,1.3415,.2608;1.5607,-.2257,1.0141;-6.014,2.4722,-.2774;-5.5738,.8719,1.6357;2.1957,-1.6113,.8587;2.647,.7604,.645;3.8203,.1423,.4211;3.6664,-1.3236,.5694;2.3446,2.2178,.5886;5.1598,.7497,.0826;5.1713,1.4626,-1.1937;5.17,2.052,-2.2412;-3.3671,-.639,.9435;-1.5074,.5147,-1.2339;-2.3769,-2.7883,.5355;-1.8612,-3.2894,-1.081;-3.582,-3.2658,-.6734;-2.3803,-1.8009,-3.0959;-3.1236,-.2147,-2.8789;-4.0951,-1.6755,-2.675;-3.9846,1.2641,-1.4416;1.2076,-.0533,2.0348;1.7613,-2.142,.0083;2.0853,-2.2468,1.7375;-7.0697,2.1806,-.3318;-5.9646,3.3438,.3862;-5.6952,2.7844,-1.2741;-6.6153,.5296,1.6309;-4.9566,.0598,2.0184;-5.5216,1.701,2.3509;3.2242,2.8131,.3457;1.9319,2.5571,1.5454;1.5774,2.4044,-.169;5.4724,1.4336,.8805;5.8954,-.0611,.0559;5.1756,2.5664,-3.171; 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 Prallethrin_RR CONF65 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1725.0940786374 46 46 46 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 -0.0449791961 0.000000 2.258342 0.000000 4.649405 5.620836 0.000000 3.642206 3.153916 7.504478 0.000000 3.719957 2.992067 8.054511 1.509567 0.000000 2.334918 2.404561 6.698543 1.534125 1.534384 0.000000 4.172595 3.106587 7.279282 1.517538 2.593620 2.642361 0.000000 4.583441 4.587403 8.271766 1.518391 2.621839 2.586744 2.533079 0.000000 4.721025 4.320564 9.261746 2.635421 1.478256 2.605740 3.891584 3.091939 0.000000 1.360595 1.210876 5.537524 2.632249 2.589512 1.477400 3.072465 3.874259 3.805056 0.000000 5.778178 5.125399 10.335310 3.822867 2.523586 3.813002 4.876817 4.307852 1.341047 4.815788 0.000000 1.449214 2.671513 3.595225 4.894263 4.941280 3.682106 5.126530 5.930700 6.007243 2.386541 6.954578 0.000000 6.927622 6.541520 11.557761 5.059184 3.892472 5.024978 6.223656 5.212298 2.479359 6.116859 1.508421 8.143890 0.000000 6.268898 5.116065 10.630001 4.457858 3.093330 4.489782 5.138894 5.259182 2.526545 5.158928 1.507113 7.245155 2.532661 0.000000 2.491949 3.180754 2.446571 5.301775 5.694176 4.432363 5.146877 6.288815 6.940634 3.152249 7.960751 1.532009 9.239275 8.193570 0.000000 2.388370 4.120811 3.479769 6.021506 6.038732 4.693694 6.442948 6.855883 6.902585 3.637281 7.850895 1.512826 8.876558 8.280983 2.423659 0.000000 3.391523 5.007741 2.403849 6.885614 7.109247 5.700684 7.130754 7.644200 8.064223 4.617680 9.074250 2.364869 10.130603 9.500297 2.430144 1.344924 0.000000 3.511517 4.651736 1.212819 6.612591 7.034979 5.667356 6.547434 7.437431 8.188079 4.482097 9.237496 2.415926 10.432348 9.557035 1.526172 2.321191 1.481387 0.000000 2.957804 4.774980 4.892247 6.409980 6.167442 4.934854 7.115214 7.156295 6.739232 4.143781 7.575523 2.601190 8.407168 8.099888 3.841438 1.489479 2.552136 3.780054 0.000000 4.773753 6.504129 2.985775 8.251544 8.482761 7.045702 8.560261 8.886386 9.341979 6.058950 10.351243 3.843529 11.311524 10.846067 3.868149 2.575036 1.509299 2.601187 3.215093 0.000000 5.117652 7.139455 4.027429 8.397780 8.680652 7.199709 8.890064 8.805266 9.387264 6.470170 10.446739 4.556440 11.268109 11.127055 4.745021 3.200945 2.485185 3.624426 3.425959 1.461888 0.000000 5.665000 7.821624 5.043068 8.693284 9.009660 7.529956 9.317926 8.910572 9.582305 7.012904 10.665008 5.367700 11.362915 11.482701 5.645835 4.045271 3.543573 4.642776 4.002330 2.663843 1.201985 0.000000 3.953165 2.600609 8.075817 2.175325 1.083683 2.181697 2.670363 3.506908 2.184117 2.661784 2.765850 4.945625 4.263372 2.762504 5.647753 6.181959 7.248559 7.076566 6.396143 8.682061 9.049267 9.500886 0.000000 2.429493 3.283025 6.838635 2.225546 2.245688 1.083138 3.521141 2.690484 2.786251 2.159696 4.044054 3.874913 5.005628 4.989753 4.755144 4.566092 5.591208 5.779153 4.589074 6.799988 6.745761 6.925729 3.087212 0.000000 3.989408 2.403890 6.960367 2.177408 2.735795 2.816037 1.089183 3.487394 4.157531 2.777382 4.994892 4.722405 6.446843 4.982697 4.732752 6.151841 6.856160 6.218340 6.881613 8.338203 8.833852 9.385927 2.401308 3.846677 0.000000 4.192202 3.485033 6.701264 2.161514 3.477197 3.102459 1.095089 2.788871 4.760426 3.356612 5.849250 5.048327 7.147518 6.203202 4.799743 6.301129 6.805339 6.094472 7.127821 8.183153 8.488330 8.905923 3.659350 3.823590 1.769250 0.000000 5.244958 4.051463 8.293485 2.145748 3.072182 3.519606 1.094565 2.771451 4.142294 4.101490 4.963019 6.207889 6.244659 5.139974 6.202196 7.533217 8.222376 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7.194118 6.970327 8.102123 8.323309 6.714902 9.284843 9.161447 9.223210 3.113227 2.596430 4.787048 5.037183 4.612211 3.834672 2.234752 3.189827 0.000000 2.064768 2.432282 4.240187 5.162570 4.943346 3.937763 5.340767 6.371824 5.990673 2.538033 6.767891 1.093745 7.992252 6.855848 2.187851 2.160003 3.077059 3.131503 2.922715 4.480640 5.332191 6.198210 4.739396 4.286998 4.751520 5.440448 6.371433 6.500073 6.552090 7.275488 6.385951 0.000000 2.516087 3.194856 2.832543 4.701600 5.359154 4.062171 4.465044 5.551225 6.647082 3.013845 7.764174 2.173445 9.045832 8.095362 1.092482 3.100593 3.102855 2.147978 4.436723 4.462905 5.105523 5.854005 5.425286 4.391492 4.221443 3.952975 5.502631 5.187000 5.992686 6.458713 6.835133 2.962373 0.000000 3.219361 3.167389 2.770002 5.647353 5.978645 4.909614 5.253531 6.778533 7.306196 3.533434 8.230416 2.209847 9.587905 8.270355 1.090187 3.248473 3.232772 2.171739 4.617353 4.601160 5.645821 6.620100 5.739718 5.418764 4.652947 4.960524 6.242604 6.595642 7.250778 7.615427 7.699208 2.381197 1.762444 0.000000 7.837946 7.272397 12.429213 5.603138 4.537771 5.810525 6.633980 5.665914 3.205230 6.933042 2.157010 9.060091 1.096542 2.796651 10.081777 9.868329 11.104598 11.329305 9.459198 12.319869 12.292273 12.388398 4.825530 5.876047 6.889403 7.590103 6.476372 6.744067 5.272263 5.404484 3.404276 8.894073 9.837978 10.377762 0.000000 7.234908 6.889901 11.865134 5.838055 4.537449 5.574513 7.001753 6.124058 3.205542 6.506343 2.156746 8.352666 1.096579 2.797206 9.558620 8.994492 10.295414 10.703932 8.387618 11.426948 11.403710 11.513171 4.787590 5.522299 7.106122 7.936634 7.105396 7.172192 5.603174 6.169286 3.403896 8.105549 9.482969 9.893607 1.757743 0.000000 6.884461 6.823431 11.508247 5.057499 4.088321 4.997867 6.366994 4.938558 2.611420 6.217787 2.170407 8.182043 1.092060 3.484139 9.281037 8.796140 10.019961 10.388142 8.272220 11.127126 10.946963 10.932795 4.696609 4.763547 6.733577 7.185252 6.436732 5.944122 4.264204 4.941046 2.294686 8.164022 9.028491 9.742720 1.772438 1.772604 0.000000 7.240675 5.978072 11.541954 5.042776 3.845994 5.334614 5.589557 5.702241 3.235556 6.074075 2.148613 8.233941 2.788637 1.096302 9.100152 9.317423 10.512564 10.501073 9.176881 11.878483 12.156165 12.498165 3.519774 5.856428 5.492894 6.673828 5.377292 6.760804 5.751885 5.454808 4.110963 7.854961 8.940734 9.133475 2.604676 3.145208 3.790712 0.000000 5.727370 4.283264 9.882462 4.006702 2.710970 4.063472 4.442865 5.053798 2.714687 4.519460 2.186009 6.600449 3.493995 1.089415 7.435937 7.758332 8.921430 8.852619 7.746522 10.323066 10.717296 11.165222 2.042143 4.762525 4.118935 5.514084 4.493889 6.021258 5.236325 5.077608 3.790347 6.165290 7.349737 7.415429 3.806048 3.803261 4.336990 1.766912 0.000000 6.594847 5.518841 10.945041 5.312718 3.855353 5.087323 6.032376 6.166141 3.241738 5.594116 2.149235 7.460502 2.782986 1.096225 8.529653 8.397679 9.665652 9.835687 8.077754 10.961007 11.267660 11.641421 3.478292 5.511121 5.773965 7.076772 6.130052 7.197135 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3.239696 4.336650 1.094211 3.954086 3.853976 4.162383 5.911679 3.771038 6.564828 6.713800 7.682790 6.474119 6.025142 7.423125 5.818567 3.321706 4.553507 5.052348 8.651485 7.620578 7.365948 8.594995 7.278379 7.565765 1.773139 1.757287 0.000000 5.282874 6.901877 3.716887 8.879062 8.947698 7.582227 9.224777 9.601068 9.750044 6.536005 10.663724 4.251101 11.591191 11.086151 4.473003 2.913994 2.146576 3.310642 3.237775 1.096365 2.096106 3.196753 9.079395 7.350625 8.919336 8.940679 10.318959 9.377493 9.525751 10.669774 9.739360 4.661682 5.226586 5.074595 12.622591 11.605962 11.453494 12.144574 10.580421 11.095101 2.691343 3.773508 4.149042 0.000000 5.450640 7.025219 2.516205 8.803920 9.158631 7.709019 8.957553 9.432241 10.113968 6.672933 11.158770 4.442374 12.180423 11.615009 4.090865 3.402095 2.116824 2.612713 4.252710 1.095116 2.099420 3.204424 9.322866 7.536344 8.723494 8.478224 10.031164 9.024847 9.485717 10.482094 10.080360 5.088373 4.628525 4.703382 13.163152 12.343563 12.008718 12.623252 11.028711 11.777983 3.934523 4.978260 4.977386 1.758689 0.000000 6.306283 8.524798 5.996249 9.083759 9.424632 7.967586 9.806661 9.138897 9.880269 7.623713 10.971326 6.194970 11.558069 11.896388 6.524583 4.921051 4.540482 5.603560 4.719161 3.726365 2.264493 1.062534 10.009057 7.254218 9.972528 9.390156 10.814279 8.727545 8.757614 10.207102 9.412547 7.050379 6.628251 7.537220 12.576011 11.720189 11.037255 12.893045 11.656501 12.069415 4.029333 5.724159 4.688840 4.217315 4.223087 0.000000 C19H24O3 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5799,-.0014,-.1156;.7296,-1.33,-1.3886;-4.7204,-2.1117,-.2569;2.6003,-1.2473,1.1493;3.1218,-.3074,.0893;1.6547,-.2111,.5283;2.458,-2.7148,.79;2.9632,-1.0233,2.6066;4.0453,.8131,.3667;.6023,-.5945,-.4351;5.0571,1.2346,-.406;-1.7016,-.2993,-.9835;5.9166,2.4009,.0141;5.4459,.6233,-1.7275;-2.3563,-1.6526,-.6882;-2.7719,.7351,-.713;-3.9533,.1602,-.4256;-3.8215,-1.3153,-.4262;-2.4479,2.186,-.804;-5.2826,.8186,-.147;-5.279,1.6562,1.0512;-5.2652,2.3477,2.0342;3.2198,-.7772,-.8823;1.3852,.6171,1.1721;2.1997,-2.8596,-.2582;1.6826,-3.188,1.4016;3.4021,-3.2312,.99;2.2308,-1.5125,3.2555;2.9965,.0326,2.8787;3.9457,-1.4557,2.8206;3.8739,1.3464,1.2982;-1.3497,-.2357,-2.0171;-1.9266,-2.1016,.2102;-2.2585,-2.3748,-1.499;6.968,2.1004,.0953;5.8776,3.2021,-.7336;5.6061,2.8164,.9751;6.4823,.2676,-1.6906;4.8155,-.2138,-2.0254;5.4034,1.377,-2.5223;-3.3178,2.8159,-.6203;-2.0338,2.4212,-1.791;-1.6753,2.4362,-.0707;-5.5879,1.4234,-1.0089;-6.0299,.0256,-.0374;-5.2598,2.9529,2.9075; 0.5042844 0.1135510 0.1062788 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= 628 RedAO= T EigKep= 1.64D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.37D-07 NBFU= 627 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= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369024869531 -964.369024869663 -0.000000000132 -964.369024870 2 9.601667750337e+02 -5.694679981305e+03 2.045095081960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414719994 LenY= 1414296844 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 3.8379 323.05 0.0004 0.000 80 82 0.68819 -964.227982921 2 Singlet-A 4.2982 288.45 0.0153 0.000 81 82 0.70663 3 Singlet-A 5.1093 242.66 0.0403 0.000 76 82 0.14366 77 82 -0.22922 78 82 0.32010 79 82 0.55054 4 Singlet-A 5.2133 237.82 0.0398 0.000 77 82 0.32692 78 82 0.56443 79 82 -0.12650 81 83 0.18517 5 Singlet-A 5.2321 236.97 0.1391 0.000 77 82 -0.16670 78 82 -0.11251 81 83 0.64840 81 86 -0.11994 6 Singlet-A 5.4428 227.79 0.0633 0.000 75 82 -0.19656 76 82 0.19403 77 82 0.53207 78 82 -0.21952 79 82 0.27037 7 Singlet-A 5.5278 224.29 0.0260 0.000 81 84 0.55100 81 85 -0.40783 8 Singlet-A 5.6948 217.72 0.0072 0.000 75 82 0.13639 75 83 -0.29108 76 82 0.37778 76 83 0.17679 77 83 0.23450 78 83 -0.13497 79 83 0.29970 80 83 -0.11065 9 Singlet-A 5.7109 217.10 0.1031 0.000 74 82 0.12734 75 82 0.16715 75 83 0.19427 76 82 0.50026 76 83 -0.15411 77 83 -0.17273 79 82 -0.15124 79 83 -0.20384 10 Singlet-A 5.8656 211.37 0.0656 0.000 75 82 0.16370 81 84 0.37832 81 85 0.46826 81 86 -0.17605 81 87 -0.22639 PT24625.500S Wed Sep 4 23:26:06 2024 -19.17752 -19.11856 -19.11644 -10.31071 -10.26421 -10.25350 -10.21631 -10.21076 -10.20846 -10.19945 -10.19712 -10.19386 -10.18665 -10.18621 -10.18557 -10.18191 -10.17295 -10.17239 -10.17015 -10.16990 -10.16740 -10.16486 -1.11735 -1.05002 -1.03150 -0.89456 -0.88076 -0.81762 -0.80953 -0.77004 -0.75446 -0.74321 -0.72106 -0.70322 -0.69988 -0.69267 -0.68625 -0.63853 -0.58587 -0.57241 -0.56320 -0.54828 -0.54541 -0.52646 -0.50903 -0.49643 -0.48861 -0.47942 -0.47785 -0.47291 -0.46621 -0.45669 -0.44805 -0.44185 -0.43778 -0.43436 -0.43131 -0.42253 -0.41661 -0.41055 -0.40878 -0.40309 -0.39667 -0.39311 -0.39250 -0.38939 -0.38119 -0.37587 -0.37227 -0.36366 -0.35882 -0.33900 -0.32941 -0.32115 -0.29772 -0.29097 -0.28813 -0.28257 -0.27346 -0.25785 -0.23590 -0.06377 -0.01986 -0.00815 -0.00098 0.00591 0.00858 0.01158 0.01484 0.01914 0.02114 0.02484 0.02706 0.03198 0.03278 0.03607 0.04306 0.04357 0.04556 0.04845 0.04962 0.05478 0.05638 0.06101 0.06287 0.06526 0.06732 0.07175 0.07476 0.07811 0.08168 0.08442 0.08826 0.08943 0.09369 0.09891 0.10100 0.10234 0.10555 0.10802 0.11209 0.11691 0.11923 0.12185 0.12299 0.12829 0.12992 0.13164 0.13677 0.13965 0.14205 0.14523 0.15049 0.15402 0.15458 0.15604 0.16015 0.16640 0.16730 0.17001 0.17178 0.17663 0.17785 0.18133 0.18352 0.18611 0.18874 0.19098 0.19448 0.19672 0.19827 0.20043 0.20197 0.20606 0.20880 0.20969 0.21342 0.21559 0.21869 0.22200 0.22428 0.22698 0.23145 0.23245 0.23510 0.23787 0.23920 0.24019 0.24355 0.24400 0.24761 0.24865 0.25299 0.25801 0.25990 0.26193 0.26553 0.27130 0.27163 0.27462 0.27683 0.28060 0.28522 0.28624 0.29322 0.29548 0.29972 0.30102 0.30448 0.30621 0.31084 0.31303 0.32070 0.32376 0.33011 0.33555 0.33749 0.34076 0.34469 0.34762 0.35358 0.36074 0.36712 0.37030 0.37089 0.37424 0.38271 0.39179 0.39315 0.39588 0.40334 0.41013 0.41736 0.42322 0.42589 0.42981 0.43722 0.44570 0.45578 0.45735 0.46120 0.47418 0.47562 0.48258 0.49056 0.49439 0.51058 0.51271 0.51982 0.52378 0.52882 0.53934 0.54076 0.54286 0.54992 0.55873 0.56882 0.57484 0.57771 0.58106 0.58700 0.59478 0.60260 0.60673 0.60883 0.61537 0.61764 0.61877 0.62329 0.63001 0.63218 0.63544 0.64542 0.64705 0.65187 0.65502 0.65621 0.66020 0.66365 0.66930 0.67155 0.67840 0.68248 0.68434 0.69044 0.69128 0.69617 0.69884 0.70505 0.70661 0.71008 0.71254 0.71573 0.72393 0.72595 0.72775 0.73071 0.73617 0.73854 0.74402 0.74680 0.75737 0.75967 0.76175 0.76681 0.77316 0.78124 0.79369 0.79892 0.80260 0.80910 0.81939 0.82588 0.83128 0.84228 0.84534 0.85730 0.87464 0.89367 0.89469 0.90725 0.91627 0.92466 0.93636 0.94030 0.95425 0.95674 0.97597 0.98267 0.99541 0.99880 1.00865 1.02213 1.02720 1.05279 1.05861 1.06293 1.07378 1.08273 1.08991 1.09265 1.10129 1.13662 1.14326 1.14604 1.15328 1.16390 1.17608 1.18415 1.20656 1.21429 1.21683 1.23619 1.24013 1.25347 1.25579 1.27227 1.28414 1.29108 1.29559 1.30770 1.31974 1.33155 1.33460 1.34765 1.35922 1.36211 1.36716 1.38519 1.39320 1.39831 1.41112 1.42015 1.43010 1.43909 1.44605 1.44997 1.45283 1.45762 1.45925 1.46410 1.46962 1.47885 1.49046 1.49407 1.50237 1.51212 1.51761 1.52966 1.53804 1.54199 1.55290 1.56053 1.56735 1.57329 1.57547 1.58342 1.58911 1.59579 1.60302 1.60629 1.61140 1.62150 1.62697 1.62923 1.63691 1.64750 1.64943 1.65477 1.66875 1.67840 1.68309 1.68710 1.68970 1.69611 1.70701 1.70985 1.71371 1.72026 1.72655 1.73795 1.74144 1.74523 1.74703 1.75570 1.76531 1.76976 1.77599 1.78987 1.80505 1.81177 1.81787 1.83482 1.83944 1.85000 1.85369 1.86341 1.87304 1.87756 1.88892 1.89183 1.90019 1.90876 1.91562 1.94099 1.95353 1.96304 1.97819 1.99487 1.99823 2.00795 2.01030 2.03012 2.03323 2.04123 2.05021 2.06056 2.07378 2.07916 2.08677 2.10090 2.10499 2.11291 2.13079 2.13704 2.14178 2.15928 2.16528 2.16887 2.18728 2.20740 2.22598 2.23020 2.24462 2.26205 2.28113 2.29968 2.31332 2.31521 2.33666 2.33805 2.35851 2.37301 2.38921 2.40020 2.41453 2.42710 2.43802 2.45422 2.45832 2.46856 2.48147 2.48320 2.49065 2.49699 2.50399 2.50882 2.51882 2.52938 2.53592 2.53964 2.54009 2.54416 2.55269 2.56586 2.56764 2.58003 2.59230 2.59758 2.60396 2.60962 2.62232 2.62516 2.62958 2.63628 2.64725 2.65610 2.65892 2.67213 2.68123 2.68800 2.70447 2.71084 2.71497 2.72943 2.73469 2.74440 2.76392 2.77059 2.77639 2.78399 2.78742 2.81492 2.82506 2.84043 2.84596 2.86593 2.87519 2.87985 2.88246 2.88356 2.88855 2.89324 2.91593 2.92505 2.93296 2.94243 2.95057 2.95924 2.97309 2.98380 3.00885 3.02116 3.03835 3.04453 3.05954 3.06686 3.07399 3.08406 3.09804 3.11048 3.11702 3.12526 3.14999 3.15977 3.18733 3.20045 3.21015 3.22743 3.23384 3.25711 3.27577 3.30505 3.31890 3.35388 3.36516 3.37079 3.38186 3.44268 3.47441 3.52307 3.55950 3.58125 3.62610 3.64889 3.67167 3.69135 3.69390 3.75430 3.75574 3.78837 3.79430 3.81280 3.81356 3.82244 3.82905 3.83346 3.84249 3.84292 3.85244 3.87160 3.91872 4.03431 4.06110 4.13546 4.14489 4.18745 4.21992 4.26550 4.26982 4.30098 4.38976 4.39615 4.52124 4.56253 4.58790 5.07908 5.09423 5.11733 5.22820 5.30488 5.40233 5.66235 5.74819 5.89357 23.55114 23.63805 23.68683 23.79843 23.81860 23.86422 23.87689 23.88099 23.90431 23.92796 23.94330 23.96287 23.97215 23.98217 23.98751 24.00728 24.20431 24.24441 25.13638 49.92868 50.02820 50.03549 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 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 0.142510 -0.213101 -0.289765 0.182547 0.610064 -0.019210 -0.539419 -0.514897 -0.085105 -0.581600 0.084454 -0.426043 -0.613812 -0.735006 -0.035929 0.139237 0.418245 -0.210292 -0.625488 -0.359171 0.903364 -1.011957 0.144078 0.156061 0.166764 0.140286 0.144647 0.151234 0.128228 0.148533 0.090439 0.199566 0.206423 0.204573 0.146171 0.144019 0.134298 0.148609 0.137292 0.147193 0.164781 0.160596 0.181598 0.188586 0.193963 0.152435 -0.00000 3.4108 3.3151 0.1493 4.7587 -142.6208 -136.3815 -129.5620 -11.3320 5.5556 -2.3519 -6.4326 -0.1934 6.6261 -11.3320 5.5556 -2.3519 148.8407 7.8857 3.1692 28.5189 68.9488 -31.8738 -13.5476 12.8446 10.6015 -8.2695 -11848.0644 -2028.3756 -1132.4584 -204.4370 44.2812 -59.9297 25.8967 -27.1273 42.2101 -2381.6803 -2022.6945 -469.5999 4.4971 -35.1353 -37.3446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Prallethrin_RR CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3690249 RMSD=3.354e-09 PG=C01 [X(C19H24O3)] 0 0.4454588188 -0.0001266755 0.1165947857 0 -0.8864810622 -1.1746015514 1.5118202988 0 4.5535639733 -2.1461127069 0.4842655069 0 -2.750324483 -1.3199269081 -1.0282886253 0 -3.2599458496 -0.2707487037 -0.0700072852 0 -1.7906266844 -0.240578996 -0.5110574667 0 -2.6307298807 -2.745805354 -0.5228290723 0 -3.1067294913 -1.238219068 -2.5019953154 0 -4.1659316758 0.8296482035 -0.4618722007 0 -0.7461069555 -0.540613946 0.4897758365 0 -5.1729467945 1.3415361012 0.2608292774 0 1.5607347754 -0.2257208326 1.0140852163 0 -6.0139940425 2.4721611468 -0.2773724609 0 -5.573771594 0.8718825092 1.6356580137 0 2.1957152121 -1.6112527284 0.8586765558 0 2.6469817749 0.7604160189 0.6449707688 0 3.8202802283 0.142292234 0.4211061984 0 3.6663520151 -1.3235943182 0.5693987643 0 2.3445864328 2.2177859998 0.5885946262 0 5.1598270386 0.7497346392 0.0825613056 0 5.1713341063 1.4626399434 -1.1936638461 0 5.1700345508 2.0519913622 -2.2412467909 0 -3.3670834542 -0.6390473771 0.9435248852 0 -1.5073687235 0.5146945649 -1.2339095142 0 -2.3769225502 -2.7883241108 0.5355160122 0 -1.8612353706 -3.2894141821 -1.0810302234 0 -3.5820358642 -3.2658282307 -0.6733822686 0 -2.3802792465 -1.8009046773 -3.0958787052 0 -3.1235602502 -0.2147078069 -2.8789183431 0 -4.0950656504 -1.6755304963 -2.6750492558 0 -3.9846043736 1.2641004499 -1.4416127507 0 1.2076213919 -0.0533452703 2.0348082046 0 1.7612979655 -2.141979705 0.0083077534 0 2.0853468521 -2.2468178556 1.7375299766 0 -7.0696525114 2.180570095 -0.3318110448 0 -5.9646408067 3.3437998961 0.3861758129 0 -5.6952443978 2.7843769766 -1.2741246894 0 -6.6152577649 0.5295941468 1.6308754543 0 -4.9566085002 0.05981864 2.0183937352 0 -5.5216242786 1.7009816934 2.3509091635 0 3.2242358617 2.8131330687 0.3456752797 0 1.931872424 2.5570553937 1.5453973289 0 1.5774050374 2.4043575399 -0.1689815009 0 5.4723592656 1.4335601067 0.8805107886 0 5.8954199193 -0.0611123849 0.0559132889 0 5.1756087843 2.5663547604 -3.170966008 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4455,-.0001,.1166;-.8865,-1.1746,1.5118;4.5536,-2.1461,.4843;-2.7503,-1.3199,-1.0283;-3.2599,-.2707,-.07;-1.7906,-.2406,-.5111;-2.6307,-2.7458,-.5228;-3.1067,-1.2382,-2.502;-4.1659,.8296,-.4619;-.7461,-.5406,.4898;-5.1729,1.3415,.2608;1.5607,-.2257,1.0141;-6.014,2.4722,-.2774;-5.5738,.8719,1.6357;2.1957,-1.6113,.8587;2.647,.7604,.645;3.8203,.1423,.4211;3.6664,-1.3236,.5694;2.3446,2.2178,.5886;5.1598,.7497,.0826;5.1713,1.4626,-1.1937;5.17,2.052,-2.2412;-3.3671,-.639,.9435;-1.5074,.5147,-1.2339;-2.3769,-2.7883,.5355;-1.8612,-3.2894,-1.081;-3.582,-3.2658,-.6734;-2.3803,-1.8009,-3.0959;-3.1236,-.2147,-2.8789;-4.0951,-1.6755,-2.675;-3.9846,1.2641,-1.4416;1.2076,-.0533,2.0348;1.7613,-2.142,.0083;2.0853,-2.2468,1.7375;-7.0697,2.1806,-.3318;-5.9646,3.3438,.3862;-5.6952,2.7844,-1.2741;-6.6153,.5296,1.6309;-4.9566,.0598,2.0184;-5.5216,1.701,2.3509;3.2242,2.8131,.3457;1.9319,2.5571,1.5454;1.5774,2.4044,-.169;5.4724,1.4336,.8805;5.8954,-.0611,.0559;5.1756,2.5664,-3.171; 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 Prallethrin_RR CONF65 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 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 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 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 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 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12.623252 11.028711 11.777983 3.934523 4.978260 4.977386 1.758689 0.000000 6.306283 8.524798 5.996249 9.083759 9.424632 7.967586 9.806661 9.138897 9.880269 7.623713 10.971326 6.194970 11.558069 11.896388 6.524583 4.921051 4.540482 5.603560 4.719161 3.726365 2.264493 1.062534 10.009057 7.254218 9.972528 9.390156 10.814279 8.727545 8.757614 10.207102 9.412547 7.050379 6.628251 7.537220 12.576011 11.720189 11.037255 12.893045 11.656501 12.069415 4.029333 5.724159 4.688840 4.217315 4.223087 0.000000 C19H24O3 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 0 276.20149999999984 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/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5799,-.0014,-.1156;.7296,-1.33,-1.3886;-4.7204,-2.1117,-.2569;2.6003,-1.2473,1.1493;3.1218,-.3074,.0893;1.6547,-.2111,.5283;2.458,-2.7148,.79;2.9632,-1.0233,2.6066;4.0453,.8131,.3667;.6023,-.5945,-.4351;5.0571,1.2346,-.406;-1.7016,-.2993,-.9835;5.9166,2.4009,.0141;5.4459,.6233,-1.7275;-2.3563,-1.6526,-.6882;-2.7719,.7351,-.713;-3.9533,.1602,-.4256;-3.8215,-1.3153,-.4262;-2.4479,2.186,-.804;-5.2826,.8186,-.147;-5.279,1.6562,1.0512;-5.2652,2.3477,2.0342;3.2198,-.7772,-.8823;1.3852,.6171,1.1721;2.1997,-2.8596,-.2582;1.6826,-3.188,1.4016;3.4021,-3.2312,.99;2.2308,-1.5125,3.2555;2.9965,.0326,2.8787;3.9457,-1.4557,2.8206;3.8739,1.3464,1.2982;-1.3497,-.2357,-2.0171;-1.9266,-2.1016,.2102;-2.2585,-2.3748,-1.499;6.968,2.1004,.0953;5.8776,3.2021,-.7336;5.6061,2.8164,.9751;6.4823,.2676,-1.6906;4.8155,-.2138,-2.0254;5.4034,1.377,-2.5223;-3.3178,2.8159,-.6203;-2.0338,2.4212,-1.791;-1.6753,2.4362,-.0707;-5.5879,1.4234,-1.0089;-6.0299,.0256,-.0374;-5.2598,2.9529,2.9075; 0.5042844 0.1135510 0.1062788 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= 1074 RedAO= T EigKep= 1.03D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 3.45D-07 NBFU= 1073 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= 1154 1154 1154 1154 1154 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.375313637037 -964.432893029833 -0.057579392796 -964.432911724866 -0.000018695033 -964.433110098350 -0.000198373485 -964.433152936795 -0.000042838445 -964.433158357780 -0.000005420985 -964.433158762835 -0.000000405055 -964.433158815803 -0.000000052968 -964.433158818563 -0.000000002759 -964.433158818883 -0.000000000320 -964.433158819131 -0.000000000248 -964.433158818897 0.000000000234 -964.433158819 12 9.598871059654e+02 -5.694710428118e+03 2.045341063892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412647802 LenY= 1411192160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 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 -0.479920 -0.711470 -0.796387 0.244882 0.275450 -0.067118 -0.534814 -0.449201 -0.570666 0.231246 0.426786 0.408690 -0.552506 -0.517384 -0.016272 0.668374 -0.097315 -0.162091 -0.585395 -0.477093 0.113521 -0.131457 0.134940 0.118564 0.175806 0.143919 0.137538 0.143629 0.145677 0.143625 0.125578 0.148430 0.193318 0.162509 0.157524 0.156117 0.126796 0.154572 0.154901 0.153239 0.158660 0.161761 0.172544 0.193850 0.188721 0.227923 -0.00000 3.3599 3.2964 0.1622 4.7097 -142.3238 -136.2657 -129.4101 -11.2614 5.4392 -2.3979 -6.3240 -0.2658 6.5898 -11.2614 5.4392 -2.3979 146.1497 7.1384 2.5608 28.0218 67.2574 -31.5479 -13.8231 12.4263 10.0397 -8.1035 -11826.6956 -2027.7123 -1132.0517 -202.5205 44.0627 -56.3776 25.0691 -26.5880 41.8084 -2379.5397 -2021.5911 -470.1351 2.9178 -34.4873 -36.5245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Prallethrin_RR CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4331588 RMSD=3.528e-09 Dipole=-1.3021558,1.3031806,-0.1985784 Quadrupole=-4.4672927,-0.0472539,4.5145466,8.7969186,3.1820412,2.2415729 PG=C01 [X(C19H24O3)] 0 0.4454588188 -0.0001266755 0.1165947857 0 -0.8864810622 -1.1746015514 1.5118202988 0 4.5535639733 -2.1461127069 0.4842655069 0 -2.750324483 -1.3199269081 -1.0282886253 0 -3.2599458496 -0.2707487037 -0.0700072852 0 -1.7906266844 -0.240578996 -0.5110574667 0 -2.6307298807 -2.745805354 -0.5228290723 0 -3.1067294913 -1.238219068 -2.5019953154 0 -4.1659316758 0.8296482035 -0.4618722007 0 -0.7461069555 -0.540613946 0.4897758365 0 -5.1729467945 1.3415361012 0.2608292774 0 1.5607347754 -0.2257208326 1.0140852163 0 -6.0139940425 2.4721611468 -0.2773724609 0 -5.573771594 0.8718825092 1.6356580137 0 2.1957152121 -1.6112527284 0.8586765558 0 2.6469817749 0.7604160189 0.6449707688 0 3.8202802283 0.142292234 0.4211061984 0 3.6663520151 -1.3235943182 0.5693987643 0 2.3445864328 2.2177859998 0.5885946262 0 5.1598270386 0.7497346392 0.0825613056 0 5.1713341063 1.4626399434 -1.1936638461 0 5.1700345508 2.0519913622 -2.2412467909 0 -3.3670834542 -0.6390473771 0.9435248852 0 -1.5073687235 0.5146945649 -1.2339095142 0 -2.3769225502 -2.7883241108 0.5355160122 0 -1.8612353706 -3.2894141821 -1.0810302234 0 -3.5820358642 -3.2658282307 -0.6733822686 0 -2.3802792465 -1.8009046773 -3.0958787052 0 -3.1235602502 -0.2147078069 -2.8789183431 0 -4.0950656504 -1.6755304963 -2.6750492558 0 -3.9846043736 1.2641004499 -1.4416127507 0 1.2076213919 -0.0533452703 2.0348082046 0 1.7612979655 -2.141979705 0.0083077534 0 2.0853468521 -2.2468178556 1.7375299766 0 -7.0696525114 2.180570095 -0.3318110448 0 -5.9646408067 3.3437998961 0.3861758129 0 -5.6952443978 2.7843769766 -1.2741246894 0 -6.6152577649 0.5295941468 1.6308754543 0 -4.9566085002 0.05981864 2.0183937352 0 -5.5216242786 1.7009816934 2.3509091635 0 3.2242358617 2.8131330687 0.3456752797 0 1.931872424 2.5570553937 1.5453973289 0 1.5774050374 2.4043575399 -0.1689815009 0 5.4723592656 1.4335601067 0.8805107886 0 5.8954199193 -0.0611123849 0.0559132889 0 5.1756087843 2.5663547604 -3.170966008