Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Prallethrin_RR CONF9 gas EM64L-G16RevC.01 6-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:.5162,-1.0027,-.1517;-.6625,-.9228,1.755;5.0474,-1.6738,-.7341;-3.0682,-1.5327,-.1636;-3.0276,-.0707,.1595;-1.7769,-.7571,-.3547;-3.2157,-2.5156,.9726;-3.7569,-1.9912,-1.4277;-3.681,.958,-.672;-.62,-.9025,.5525;-4.4705,1.9459,-.2446;1.7522,-1.1467,.5473;-5.0493,2.9376,-1.2095;-4.8509,2.1754,1.1866;2.6967,-2.0497,-.2353;2.471,.1782,.6441;3.7235,.0938,.18;3.9918,-1.264,-.3253;1.8009,1.3664,1.2287;4.7732,1.1643,.1454;4.3963,2.2968,-.6902;4.0759,3.2299,-1.3732;-2.9892,.1389,1.2228;-1.5094,-.5622,-1.3875;-2.7504,-3.4714,.7232;-4.2751,-2.7049,1.1544;-2.7762,-2.162,1.9015;-3.4039,-2.9823,-1.7171;-3.5885,-1.3249,-2.2724;-4.835,-2.0541,-1.2704;-3.4853,.904,-1.7389;1.5599,-1.5338,1.5514;2.3184,-2.2295,-1.2438;2.8591,-3.0223,.2293;-4.745,3.9561,-.955;-4.7389,2.7436,-2.2354;-6.1417,2.9234,-1.1806;-4.4788,1.4129,1.8669;-4.48,3.1428,1.535;-5.9382,2.2047,1.2919;1.3274,1.1176,2.1793;1.0096,1.7224,.5652;2.4905,2.1939,1.3803;4.9862,1.5182,1.1585;5.704,.7303,-.2284;3.7949,4.051,-1.987; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476395/Gau-2926866.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476395/" 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 CONF9 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 1.3405 1.4272 1.2034 1.2039 1.4979 1.5183 1.5096 1.5108 1.5165 1.4753 1.0844 1.4774 1.0845 1.0919 1.0915 1.0868 1.0911 1.089 1.0913 1.3349 1.0861 1.4998 1.4986 1.5232 1.5104 1.0932 1.093 1.0893 1.0929 1.0876 1.093 1.0927 1.5174 1.092 1.09 1.3385 1.4841 1.4734 1.4996 1.0907 1.0923 1.0878 1.457 1.0942 1.0928 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 45 118.9651 118.4146 119.2791 120.6943 115.9381 112.8038 123.1597 113.6465 119.3235 112.9994 115.6977 122.5731 114.9235 118.826 116.4249 114.1611 110.8825 109.4616 113.0751 107.4477 107.9245 107.8491 110.4951 113.1332 110.3203 107.4542 107.784 107.4468 126.6914 116.0515 117.2537 123.6133 110.3972 125.988 120.7723 124.6987 114.5285 110.1933 110.7953 109.4666 104.9425 111.7788 109.6019 111.0311 112.2199 111.112 107.8127 106.5153 107.9026 113.7777 110.7252 110.4088 107.7572 107.3926 106.4515 104.6418 110.9308 113.7269 109.0388 111.1117 107.3505 111.5825 120.8415 127.5588 110.3281 128.1754 121.4955 126.3181 126.1401 107.5418 110.8937 110.4136 112.1912 106.8137 109.1018 107.2159 112.7679 110.2286 108.6979 109.265 109.4448 106.2222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 179.6007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0314 179.6241 180.5949 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 0.2276 179.8097 145.0054 -99.3009 21.6868 -141.3037 7.0755 2.6514 151.0306 -0.8453 145.506 -143.0257 3.3256 -151.5558 90.0735 -30.1848 -80.9849 160.6444 40.3862 62.2766 -56.0941 -176.3524 159.2033 38.6793 -81.7103 90.1614 -30.3627 -150.7523 -54.9502 -175.4743 64.1361 133.4664 -9.2071 -7.6775 -150.3511 131.9377 -48.7597 -155.997 23.3056 -15.8547 163.4479 135.2673 -45.1629 -154.7923 24.7776 -11.3147 168.2551 178.9476 -0.7861 -0.3476 179.9186 -121.2369 -0.5004 120.4086 58.5225 179.2589 -59.8321 -4.0474 117.4888 -124.8748 176.2041 -62.2597 55.3767 128.9272 11.4817 -109.6412 9.6078 -107.8376 131.0395 -109.1129 133.4416 12.3187 -126.4406 54.9578 -7.5253 173.8731 112.6518 -65.9499 171.148 -8.8171 -70.1174 109.9176 48.0085 -131.9565 1.9587 -177.6641 -179.5559 0.8213 48.298 -69.8946 170.5754 -130.0617 111.7458 -7.7843 -175.4542 4.5109 4.198 -175.8369 -62.7891 59.6226 175.6645 117.6258 -119.9626 -3.9207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1744.7028194315 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= 6.27D-07 NBFU= 627 Berny optimization. local minimum Step number 20 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00128 0.00188 0.00514 0.00615 0.00757 0.00768 0.00894 0.00973 0.01073 0.01093 0.01285 0.01390 0.01663 0.01849 0.02041 0.02125 0.02429 0.02627 0.02755 0.02905 0.02949 0.03253 0.03674 0.04130 0.04454 0.04663 0.04922 0.05119 0.05533 0.05585 0.05728 0.05841 0.05920 0.06257 0.06874 0.06898 0.07058 0.07142 0.07314 0.07413 0.07562 0.07621 0.07873 0.07959 0.08355 0.08674 0.09789 0.09950 0.10454 0.12362 0.14796 0.15147 0.15858 0.15985 0.15994 0.15998 0.15999 0.16000 0.16001 0.16002 0.16003 0.16004 0.16011 0.16014 0.16036 0.16041 0.16054 0.16096 0.16121 0.17442 0.18281 0.18562 0.21728 0.22239 0.22631 0.23192 0.23950 0.24875 0.24941 0.25012 0.25047 0.25233 0.25767 0.26998 0.28008 0.28501 0.29496 0.29968 0.30993 0.31342 0.31617 0.32442 0.32665 0.33023 0.33891 0.34213 0.34340 0.34458 0.34463 0.34474 0.34488 0.34491 0.34535 0.34548 0.34574 0.34601 0.34649 0.34656 0.34700 0.34784 0.34811 0.34892 0.34927 0.35006 0.35155 0.35241 0.35300 0.35363 0.35520 0.35654 0.35932 0.36816 0.37670 0.38265 0.43010 0.55518 0.57959 0.60579 1.02607 1.04028 1.06328 -3.19971524e-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 2.57085 2.74258 2.28982 2.29192 2.85123 2.89722 2.86788 2.86968 2.90409 2.79269 2.04783 2.79193 2.04660 2.06933 2.06849 2.05806 2.06751 2.06139 2.06832 2.53443 2.05390 2.85042 2.84810 2.88853 2.86769 2.06393 2.07222 2.06362 2.07215 2.05879 2.07159 2.07170 2.88538 2.06454 2.06141 2.54286 2.81482 2.79623 2.85235 2.06664 2.07008 2.05942 2.76268 2.07167 2.06937 2.27144 2.00787 2.05688 2.05826 2.09315 2.09473 2.02090 1.97348 2.16348 1.97131 2.08929 1.94873 2.02678 2.13544 2.01614 2.06421 2.04143 1.99049 1.92994 1.90918 1.95879 1.88092 1.88789 1.89515 1.92102 1.97103 1.92181 1.88068 1.88422 1.88245 2.21589 2.02028 2.04700 2.15186 1.92595 2.20532 2.10877 2.18055 1.99386 1.91621 1.93421 1.88404 1.83794 1.97179 1.92018 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-0.00040 -0.00021 -0.00027 -0.00028 -0.00018 -0.00024 -0.00025 -0.00019 -0.00025 -0.00026 0.00012 0.00005 0.00012 0.00005 0.00015 0.00008 0.00015 0.00018 0.00021 0.00024 0.00021 0.00023 -0.00001 -0.00002 0.00007 0.00006 -0.00029 -0.00029 -0.00025 -0.00037 -0.00038 -0.00034 -0.00009 -0.00011 -0.00008 -0.00010 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 2.57085 2.74258 2.28982 2.29192 2.85123 2.89724 2.86788 2.86966 2.90409 2.79267 2.04783 2.79191 2.04660 2.06933 2.06849 2.05806 2.06751 2.06138 2.06832 2.53443 2.05390 2.85043 2.84810 2.88853 2.86770 2.06392 2.07221 2.06362 2.07215 2.05879 2.07159 2.07169 2.88539 2.06453 2.06141 2.54286 2.81483 2.79622 2.85236 2.06663 2.07008 2.05941 2.76268 2.07166 2.06936 2.27144 2.00787 2.05691 2.05821 2.09319 2.09472 2.02090 1.97349 2.16349 1.97129 2.08928 1.94872 2.02680 2.13549 2.01611 2.06424 2.04141 1.99047 1.92993 1.90919 1.95880 1.88092 1.88789 1.89515 1.92102 1.97103 1.92182 1.88068 1.88422 1.88244 2.21590 2.02027 2.04700 2.15187 1.92594 2.20531 2.10878 2.18055 1.99386 1.91622 1.93417 1.88405 1.83795 1.97181 1.92018 1.93339 1.95760 1.93392 1.88793 1.85957 1.88788 1.98499 1.92465 1.92435 1.88335 1.88284 1.85872 1.82281 1.92629 1.99322 1.89966 1.93459 1.88555 1.94373 2.10391 2.23547 1.92681 2.24555 2.11078 2.20058 2.20355 1.87905 1.92691 1.91492 1.95619 1.85733 1.92166 1.88371 1.97833 1.91876 1.88050 1.90617 1.91226 1.86428 3.13144 3.14782 3.13689 3.14834 -0.00159 3.12861 2.60212 -1.65802 0.44580 -2.47232 0.13702 0.05468 2.66402 -0.02442 2.53786 -2.49285 0.06943 -2.68107 1.53330 -0.57131 -1.45058 2.76379 0.65918 1.03473 -1.03409 -3.13870 2.76188 0.65932 -1.44607 1.54793 -0.55463 -2.66002 -0.96660 -3.06916 1.10864 2.31750 -0.16851 -0.13529 -2.62130 2.52170 -0.62556 -2.49589 0.64003 -0.07245 3.06347 2.37947 -0.77395 -2.69483 0.43493 -0.19048 2.93928 3.13988 -0.00331 0.00404 -3.13915 -2.11155 -0.00015 2.11157 1.03148 -3.14030 -1.02859 0.01097 2.12917 -2.10635 -3.13213 -1.01393 1.03374 2.23878 0.19972 -1.92843 0.15575 -1.88332 2.27173 -1.94042 2.30371 0.17556 -2.19523 0.95855 -0.12419 3.02959 2.00573 -1.12367 2.99767 -0.14088 -1.22812 1.91652 0.84328 -2.29526 0.03481 -3.09703 -3.12011 0.03122 0.88801 -1.15362 3.03716 -2.23916 2.00239 -0.09002 -3.06859 0.06995 0.06413 -3.08052 -1.12898 1.00979 3.03527 2.02326 -2.12116 -0.09568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001186 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.455317e-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 1.3604 1.4513 1.2117 1.2128 1.5088 1.5331 1.5176 1.5186 1.5368 1.4778 1.0837 1.4774 1.083 1.095 1.0946 1.0891 1.0941 1.0908 1.0945 1.3412 1.0869 1.5084 1.5071 1.5285 1.5175 1.0922 1.0966 1.092 1.0965 1.0895 1.0962 1.0963 1.5269 1.0925 1.0908 1.3456 1.4895 1.4797 1.5094 1.0936 1.0954 1.0898 1.4619 1.0963 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 45 117.8505 117.9295 119.9287 120.0194 115.7888 113.0723 123.9582 112.9478 119.7075 111.6541 116.1262 122.352 115.5163 118.2703 116.9655 114.0465 110.5771 109.3882 112.2305 107.769 108.1682 108.5839 110.0666 112.9317 110.1117 107.7551 107.9581 107.8562 126.9614 115.7533 117.2845 123.2923 110.3486 126.3554 120.8239 124.9362 114.2398 109.7905 110.8221 107.9478 105.3064 112.975 110.0184 110.7752 112.1622 110.8058 108.1701 106.5454 108.1673 113.7314 110.2753 110.2566 107.9079 107.8785 106.4963 104.4389 110.3665 114.2044 108.8402 110.8467 108.0342 111.3671 120.5476 128.0809 110.3981 128.6613 120.9383 126.0845 126.2542 107.661 110.4027 109.7194 112.0811 106.4158 110.1022 107.9293 113.3499 109.9373 107.7447 109.2155 109.5646 106.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.4196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3556 179.7304 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 -0.0999 179.2478 149.1027 -94.9846 25.5568 -141.6529 7.8507 3.1329 152.6364 -1.4031 145.4047 -142.8336 3.9742 -153.6087 87.8563 -32.7288 -83.1054 158.3596 37.7745 59.2923 -59.2427 -179.8278 158.2608 37.7926 -82.8366 88.7071 -31.761 -152.3902 -55.3651 -175.8332 63.5376 132.7862 -9.6524 -7.748 -150.1866 144.4678 -35.8567 -143.0193 36.6561 -4.1661 175.5094 136.3365 -44.3404 -154.4011 24.9219 -10.9115 168.4115 179.902 -0.1919 0.2309 -179.863 -120.9769 -0.0024 120.9901 59.1075 -179.9179 -58.9254 0.6528 122.0175 -120.6598 -179.4356 -58.071 59.2517 128.2847 11.4586 -110.4746 8.9338 -107.8923 130.1745 -111.167 132.0069 10.0737 -125.7846 54.9176 -7.1222 173.58 114.9116 -64.3862 171.7451 -8.0819 -70.3779 109.7951 48.3047 -131.5223 1.9951 -177.446 -178.7732 1.7857 50.8959 -66.0806 174.031 -128.2733 114.7502 -5.1382 -175.8124 4.0142 3.6787 -176.4946 -64.6874 57.8553 173.9061 115.9233 -121.534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457732896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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1.094508 3.343740 4.750894 4.367145 6.944600 5.178609 5.260958 7.699729 7.909102 9.002230 9.004547 7.849120 10.298285 10.315434 10.471163 3.832010 3.682190 3.185678 2.606983 3.807624 1.770136 1.766371 0.000000 4.853937 4.932183 9.156016 2.887691 2.181985 2.827815 4.322949 2.843625 1.086877 4.186428 2.077605 6.239973 2.632977 3.485687 7.188928 6.636187 7.691712 8.094618 6.237860 8.682063 8.311710 8.179453 3.113766 2.608570 5.030188 4.598274 4.782450 3.826266 2.227154 3.167492 0.000000 2.067865 2.310857 4.220234 4.933284 5.021036 3.916640 4.883263 6.108335 6.229279 2.478781 7.106809 1.092184 8.405784 7.200773 2.198315 2.151851 3.062531 3.118691 2.928283 4.464649 5.325512 6.196006 4.840238 4.352896 4.800881 5.931276 4.317132 6.088315 6.425321 7.004231 6.618834 0.000000 2.435780 4.466314 2.842189 5.639344 5.992084 4.489406 6.084562 6.196720 6.864825 3.729611 7.967634 2.166193 8.962567 8.575430 1.092509 3.073384 3.076836 2.145300 4.403071 4.432270 5.039002 5.766183 6.338058 4.206834 5.743606 7.163290 6.029956 5.909103 6.166210 7.272584 6.777193 2.981806 0.000000 3.145192 4.456673 2.753991 6.240138 6.676642 5.264813 6.270511 7.010451 7.789219 4.159014 8.850463 2.212162 10.016262 9.220929 1.090850 3.264732 3.243675 2.169511 4.641848 4.615675 5.636916 6.596931 6.785617 5.314412 5.822831 7.341592 6.009249 6.660404 7.223039 8.014899 7.891432 2.408533 1.766757 0.000000 7.158149 6.873742 11.038510 5.839629 4.536451 5.562019 7.009247 6.128578 3.205158 6.476141 2.156632 8.267973 1.096570 2.797096 9.433626 8.085001 9.108886 9.958200 7.141649 9.664051 8.944916 8.485117 4.791259 5.498866 7.940623 7.122561 7.111143 7.174673 5.604120 6.181888 3.402783 8.633723 9.213787 10.285531 0.000000 6.845840 6.819213 10.892096 5.059134 4.087794 4.999162 6.368152 4.942101 2.611312 6.208621 2.170358 8.139383 1.092020 3.483983 9.146167 8.231231 9.236152 9.847677 7.562750 9.976797 9.333623 8.937678 4.696073 4.762259 7.186820 6.438155 6.733246 5.948772 4.270641 4.942390 2.294517 8.559752 8.753682 9.947319 1.772516 0.000000 7.790713 7.256091 12.032808 5.617553 4.537681 5.811250 6.649056 5.694667 3.205542 6.915482 2.156989 9.011323 1.096536 2.796178 10.184902 9.081466 10.202277 10.919754 8.218540 10.932005 10.352577 9.999007 4.818929 5.874569 7.607837 6.498958 6.894648 6.773999 5.302965 5.440093 3.405086 9.255238 9.929091 10.926327 1.757755 1.772458 0.000000 5.656059 4.246472 9.947949 4.023392 2.711696 4.048619 4.470307 5.081205 2.715585 4.478523 2.186335 6.540384 3.494044 1.089465 7.969917 6.638686 7.938915 8.741686 5.636712 8.782580 8.616913 8.652024 2.039111 4.740459 5.536996 4.542482 4.135294 6.045961 5.256494 5.120859 3.791084 6.429843 8.084027 8.551529 3.802500 4.337180 3.806524 0.000000 6.501739 5.488522 10.491954 5.322473 3.856638 5.068448 6.053816 6.182937 3.242600 5.548963 2.149023 7.366491 2.781133 1.096236 8.769087 7.154956 8.346235 9.319747 5.983335 8.947287 8.508958 8.312584 3.484996 5.479467 7.092537 6.170871 5.789306 7.210489 6.073083 6.253303 4.115308 7.441201 8.836850 9.501093 2.597149 3.786048 3.131252 1.767240 0.000000 7.177847 5.944467 11.519738 5.063258 3.844837 5.326784 5.616557 5.740782 3.235367 6.040791 2.148833 8.177271 2.789808 1.096296 9.557712 8.251467 9.515100 10.327073 7.223469 10.293021 9.969691 9.846407 3.508328 5.844189 6.701248 5.423844 5.504249 6.798633 5.786102 5.510004 4.111246 8.138348 9.565863 10.175368 3.147271 3.791476 2.605657 1.766958 1.756733 0.000000 3.296856 2.778979 5.507766 5.608406 4.918233 4.424986 5.840408 6.964290 5.766759 3.222636 6.168788 2.837141 7.367083 5.908692 4.227819 2.133192 3.288084 4.374955 1.093617 4.017463 4.425702 5.052005 4.440940 4.900475 6.248773 6.725763 5.090853 7.353613 7.103180 7.728938 6.391746 2.734690 4.902705 4.840899 7.292329 7.765497 8.218305 5.221846 5.779453 6.898930 0.000000 2.820001 3.149211 5.460195 5.143705 4.290626 3.736596 5.823355 6.288539 4.803097 2.954664 5.237366 2.932191 6.235552 5.321097 4.199313 2.125989 3.214202 4.325064 1.095439 3.898548 3.787078 4.091495 4.139093 3.883838 6.288582 6.718541 5.340302 6.763796 6.171127 7.112912 5.240564 3.390879 4.519925 5.090433 6.098269 6.487397 7.202402 4.908789 5.140772 6.401666 1.753026 0.000000 4.064952 4.331663 5.129435 6.797121 5.984231 5.416152 7.299057 7.994486 6.520445 4.405711 6.824581 3.533360 7.765884 6.702875 4.566643 2.151008 2.731178 4.159324 1.089796 2.828578 2.866322 3.395867 5.690332 5.578567 7.693704 8.210448 6.675071 8.403040 7.912487 8.827838 6.988684 3.871459 5.149128 5.382529 7.481659 8.081707 8.711460 6.248566 6.348086 7.750087 1.789664 1.767103 0.000000 5.328111 6.119998 3.735597 8.719200 8.195991 7.297905 9.112160 9.815174 8.840889 6.126940 9.307452 4.249828 10.217018 9.295794 4.483520 2.903999 2.146766 3.321378 3.211485 1.096278 2.096209 3.197114 7.997360 7.316870 9.249273 10.124207 8.511744 9.995395 9.732384 10.763407 9.161899 4.641962 5.208034 5.114253 9.939770 10.403383 11.209743 8.806854 8.973344 10.351765 3.815120 4.079694 2.632581 0.000000 5.493315 6.827477 2.525586 9.099289 8.769008 7.648331 9.582733 9.999339 9.388568 6.579122 10.019710 4.444544 10.856813 10.245114 4.093674 3.402038 2.117775 2.616009 4.245231 1.095063 2.099681 3.205187 8.764984 7.465828 9.566700 10.648136 9.137080 10.037695 9.834376 11.025523 9.522573 5.066843 4.615095 4.713637 10.639878 10.872060 11.901849 9.811934 10.007949 11.329250 5.014035 4.928789 3.918622 1.759416 0.000000 6.378020 7.650558 5.971087 9.111758 8.275974 7.606131 10.100748 9.822559 8.212707 7.149667 8.450912 6.196812 8.755272 8.819307 6.482337 4.928848 4.536124 5.576753 4.740345 3.726414 2.264492 1.062518 8.423467 7.167153 10.440036 11.014584 9.810432 10.216587 9.297775 10.725554 8.215205 7.051089 6.527756 7.504866 8.212960 8.718831 9.807280 8.829045 8.290692 9.867729 5.766343 4.618625 4.113589 4.217598 4.224194 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:.6313,-1.0729,-.3063;-.5424,-1.1363,1.6295;5.2259,-1.3645,-.8987;-2.9724,-1.6939,-.2948;-2.9575,-.2411,.1123;-1.6855,-.8789,-.4683;-3.0676,-2.7385,.8019;-3.6665,-2.1139,-1.5785;-3.645,.8326,-.6349;-.5179,-1.046,.4214;-4.2493,1.9137,-.1203;1.8849,-1.215,.4111;-4.9106,2.93,-1.0175;-4.3413,2.2332,1.3497;2.8958,-1.964,-.4569;2.5116,.1415,.6759;3.7752,.1958,.2167;4.1379,-1.0761,-.4468;1.7433,1.206,1.3796;4.7679,1.3283,.3191;4.3586,2.5256,-.4131;4.0094,3.507,-1.0128;-2.8823,-.1036,1.1845;-1.4296,-.6226,-1.4889;-2.6168,-3.6815,.4754;-4.1207,-2.9325,1.0286;-2.5682,-2.4222,1.7167;-3.2731,-3.0758,-1.9206;-3.5354,-1.3942,-2.3877;-4.7407,-2.2313,-1.4046;-3.6506,.7263,-1.7166;1.6763,-1.7214,1.356;2.5291,-2.0461,-1.4827;3.1333,-2.9677,-.1017;-4.4645,3.9218,-.8768;-4.8251,2.6649,-2.0734;-5.9754,3.0293,-.7751;-3.8527,1.4991,1.9894;-3.8912,3.2116,1.5547;-5.391,2.3027,1.658;1.3146,.8168,2.3074;.8991,1.5247,.7584;2.3556,2.0829,1.5889;4.932,1.5874,1.3716;5.7256,.9689,-.0717;3.7085,4.3739,-1.5484; 0.4165118 0.1341192 0.1125255 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= 643 641 641 641 643 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= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 -1.55829787e+00 4.81831330e-01 2.00423675e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 0.002382361 -0.000769632 -0.012814111 -0.000648836 -0.000139831 0.014677836 0.013465645 -0.005832436 -0.005332733 -0.003655428 -0.005708503 -0.000097825 -0.004812212 0.007091851 0.004115295 0.008193439 0.000953869 -0.004483401 -0.000251676 -0.002100577 0.003488918 -0.001173609 -0.001014516 -0.003985876 0.002032646 -0.001312235 -0.002292616 -0.010605449 0.000919592 -0.004582415 -0.000786890 0.001568445 0.000177681 0.007934018 -0.002294309 0.005518035 -0.000994035 0.001848104 -0.002684400 -0.000595804 -0.000503748 0.003776289 -0.001661655 -0.006111884 -0.000932797 -0.003184090 0.002477331 0.003225116 0.002639616 -0.000505252 -0.000486197 -0.007322710 0.004033096 0.002528345 -0.000702249 0.003004740 0.001847494 0.003231064 0.001883832 0.000184367 0.001468212 0.000355361 0.000549619 -0.001515434 0.003487914 -0.002957198 0.001076478 -0.000759185 -0.000230274 0.001033355 -0.000090362 0.000939273 0.001032716 -0.001838019 -0.000806369 -0.002327704 -0.000254501 -0.000094840 0.001947853 0.001563093 0.000746713 0.000895302 -0.002055020 -0.000103874 0.000355351 0.001164511 -0.000757852 -0.002113195 -0.000136300 0.000727201 0.000207989 -0.000552331 -0.000710751 -0.002438443 0.000670890 -0.000366165 -0.000494514 0.000943844 -0.000510546 0.000927143 -0.000752500 0.000302852 0.000601750 0.002228153 0.000984515 0.000661696 -0.000558615 -0.001797143 -0.002435073 -0.000023103 0.000478210 0.000748040 -0.001139622 0.000701957 0.000648686 0.002282282 0.000344941 -0.002318925 0.000247132 -0.000090276 -0.001500390 -0.001495801 0.001295693 -0.001971724 -0.000363968 -0.001412971 0.001359146 0.000961874 -0.000265099 -0.000178217 0.000591979 0.001695690 0.000663879 -0.001726857 -0.000807308 0.000181878 -0.000238787 0.000296998 0.014677836 0.003256476 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.369173598972 -964.369174133160 -0.000000534188 -964.369174134999 -0.000000001839 -964.369174138393 -0.000000003393 -964.369174139005 -0.000000000613 -964.369174139077 -0.000000000072 -964.369174139037 0.000000000040 -964.369174139017 0.000000000020 -964.369174139 8 9.601671874092e+02 -5.725082751114e+03 2.060275280718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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) PT57797.200S Fri Sep 6 06:00:56 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 0.205343 -0.220921 -0.293403 0.319170 0.637058 -0.073860 -0.537848 -0.549002 -0.046996 -0.608681 0.007809 -0.691077 -0.604943 -0.748816 -0.590202 0.463567 0.659119 0.110223 -0.621041 -0.526439 0.871977 -0.952666 0.143985 0.154274 0.139888 0.142612 0.168384 0.147487 0.126758 0.145708 0.094221 0.212149 0.207950 0.191840 0.142932 0.133491 0.145832 0.133317 0.150857 0.146263 0.183415 0.182685 0.166241 0.187277 0.192943 0.151119 -0.00000 -19.17847 -19.11947 -19.11636 -10.31273 -10.26450 -10.25317 -10.21541 -10.20997 -10.20937 -10.19847 -10.19783 -10.19511 -10.18883 -10.18647 -10.18270 -10.18101 -10.17377 -10.17319 -10.17126 -10.17040 -10.16651 -10.16563 -1.11724 -1.05007 -1.03276 -0.89537 -0.88032 -0.81846 -0.80971 -0.77016 -0.75441 -0.74273 -0.72114 -0.70398 -0.70068 -0.69365 -0.68359 -0.63886 -0.58700 -0.57419 -0.56499 -0.54964 -0.54697 -0.52856 -0.50698 -0.49423 -0.48666 -0.48152 -0.47838 -0.47290 -0.46289 -0.46129 -0.44587 -0.44234 -0.43859 -0.43184 -0.42880 -0.42441 -0.41510 -0.41047 -0.40963 -0.40180 -0.39942 -0.39383 -0.39315 -0.38507 -0.38122 -0.37873 -0.37536 -0.36587 -0.36381 -0.33961 -0.33047 -0.31771 -0.29843 -0.29166 -0.28658 -0.28162 -0.27335 -0.25822 -0.23665 -0.06342 -0.02100 -0.00787 0.00033 0.00621 0.00701 0.01158 0.01614 0.01811 0.02213 0.02593 0.02809 0.03247 0.03387 0.03505 0.04062 0.04335 0.04493 0.04899 0.05028 0.05268 0.05769 0.06126 0.06286 0.06767 0.06903 0.07017 0.07335 0.07785 0.08264 0.08677 0.08817 0.08979 0.09446 0.09761 0.10006 0.10392 0.10466 0.11038 0.11353 0.11451 0.11878 0.12192 0.12592 0.13136 0.13265 0.13338 0.13591 0.13922 0.14267 0.14344 0.14976 0.15328 0.15474 0.15954 0.16195 0.16745 0.17019 0.17118 0.17246 0.17341 0.17856 0.18173 0.18334 0.18590 0.18949 0.19090 0.19266 0.19383 0.19926 0.20016 0.20529 0.20568 0.20985 0.21075 0.21532 0.21646 0.21812 0.21987 0.22386 0.22701 0.23001 0.23077 0.23232 0.23652 0.23818 0.24212 0.24359 0.24551 0.24742 0.25194 0.25329 0.25757 0.26020 0.26280 0.26656 0.26972 0.27394 0.27505 0.27684 0.28388 0.28432 0.28617 0.28906 0.29458 0.29844 0.30076 0.30353 0.30448 0.30932 0.31633 0.31963 0.32339 0.32538 0.32993 0.33740 0.34448 0.34628 0.35314 0.35594 0.36202 0.36389 0.36942 0.37080 0.38043 0.38238 0.38785 0.39525 0.39991 0.40315 0.41397 0.42384 0.42678 0.42974 0.43199 0.44120 0.44645 0.44932 0.46089 0.46767 0.47408 0.47808 0.48257 0.48739 0.50005 0.50539 0.51336 0.51864 0.52199 0.53082 0.53806 0.54409 0.55170 0.55771 0.55863 0.57239 0.57549 0.57732 0.57913 0.59072 0.59496 0.60179 0.60562 0.60904 0.61269 0.61828 0.62265 0.62642 0.62955 0.63409 0.63771 0.64765 0.64883 0.65183 0.65495 0.65693 0.66157 0.66431 0.66939 0.67292 0.67872 0.68209 0.68447 0.68916 0.69097 0.69431 0.70191 0.70573 0.70992 0.71128 0.71773 0.72266 0.72423 0.73019 0.73159 0.73442 0.73712 0.74039 0.74718 0.74780 0.75582 0.75808 0.76571 0.77443 0.77501 0.78010 0.78216 0.79210 0.80785 0.81475 0.82615 0.83088 0.83516 0.84719 0.85138 0.85905 0.87957 0.89039 0.90130 0.90593 0.91646 0.92818 0.93201 0.93763 0.95307 0.96488 0.97475 0.98662 0.99603 1.00451 1.01549 1.01977 1.03377 1.03955 1.05263 1.06360 1.07479 1.08079 1.08627 1.09593 1.10066 1.13057 1.14394 1.14895 1.15406 1.17549 1.17639 1.19251 1.20741 1.22034 1.22106 1.23016 1.24043 1.25024 1.26263 1.27392 1.27628 1.28516 1.29924 1.30409 1.31999 1.32483 1.34290 1.35275 1.35830 1.37046 1.37317 1.37815 1.39697 1.39875 1.40980 1.41412 1.42731 1.43970 1.44666 1.45054 1.45550 1.45825 1.46122 1.46835 1.48607 1.49165 1.49470 1.49958 1.50744 1.51298 1.51884 1.53868 1.54212 1.54891 1.55364 1.56263 1.57325 1.57810 1.58137 1.59081 1.59458 1.59971 1.60413 1.60569 1.61247 1.61807 1.62450 1.63440 1.64672 1.65181 1.65495 1.65709 1.66231 1.67278 1.68297 1.68464 1.68910 1.69618 1.70598 1.70859 1.71252 1.72357 1.72443 1.73564 1.73824 1.74194 1.74768 1.75268 1.76730 1.77182 1.78520 1.79247 1.79637 1.82147 1.82631 1.83556 1.84521 1.85175 1.86335 1.86527 1.87489 1.88757 1.89121 1.89328 1.90007 1.90575 1.91552 1.95095 1.95610 1.96472 1.98318 1.98912 1.99806 1.99863 2.01860 2.02792 2.03280 2.05048 2.05144 2.05683 2.06945 2.08428 2.08628 2.09841 2.10539 2.10943 2.12901 2.13441 2.14032 2.15515 2.16830 2.17648 2.18037 2.20626 2.21211 2.23312 2.23639 2.24706 2.27548 2.30109 2.31102 2.31845 2.32933 2.33606 2.35428 2.37049 2.38116 2.40129 2.41910 2.42922 2.44051 2.45911 2.46222 2.47198 2.47453 2.48248 2.48971 2.49631 2.50659 2.51096 2.51978 2.53159 2.53635 2.53926 2.54435 2.55165 2.55698 2.55897 2.57324 2.58420 2.59468 2.60043 2.60707 2.61753 2.61901 2.62627 2.63117 2.64286 2.64802 2.65615 2.66283 2.68203 2.68472 2.68671 2.70108 2.71421 2.72023 2.72647 2.73822 2.74403 2.76564 2.77816 2.77948 2.78809 2.80893 2.82455 2.83327 2.84695 2.85039 2.86664 2.87075 2.87678 2.87982 2.88753 2.89277 2.89944 2.90546 2.91249 2.93180 2.94219 2.94562 2.95995 2.98051 2.99840 3.01495 3.02583 3.03371 3.03897 3.04421 3.06600 3.08010 3.08165 3.09506 3.11117 3.11886 3.14132 3.15407 3.16439 3.18533 3.20383 3.21151 3.22725 3.25250 3.25867 3.28010 3.29974 3.32928 3.35592 3.37047 3.37065 3.38240 3.44876 3.48625 3.52441 3.55871 3.57971 3.62025 3.64484 3.67045 3.69184 3.70023 3.74714 3.75507 3.78752 3.79604 3.81136 3.81344 3.82188 3.82818 3.83359 3.84159 3.84267 3.86598 3.87407 3.91733 4.03255 4.08355 4.13878 4.14783 4.16276 4.21782 4.26195 4.26955 4.29816 4.39069 4.39976 4.51832 4.56265 4.58782 5.07862 5.10184 5.13883 5.22668 5.30287 5.39428 5.66119 5.74809 5.90681 23.55497 23.64107 23.68734 23.79781 23.82068 23.85689 23.87830 23.88554 23.89640 23.92867 23.94250 23.96157 23.98095 23.98456 23.98568 24.01613 24.20239 24.24310 25.13750 49.92653 50.02817 50.03407 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 0.182297 -0.211855 -0.292581 0.298614 0.685706 -0.004456 -0.535290 -0.517333 -0.214939 -0.717656 0.148725 -0.607253 -0.606256 -0.762611 -0.595970 0.503649 0.625742 0.089608 -0.648917 -0.494582 0.840267 -0.973078 0.139918 0.157160 0.140321 0.144120 0.166232 0.150010 0.127729 0.149194 0.092353 0.211237 0.208824 0.192241 0.144224 0.135138 0.146199 0.137804 0.147998 0.150181 0.187313 0.183670 0.166164 0.185520 0.193215 0.151405 -0.00000 -1.62353308e+00 4.36337418e-01 2.33607539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1266 1.1091 0.5938 4.3141 -149.8338 -128.0596 -134.7323 3.3588 12.0425 0.2872 -12.2919 9.4823 2.8096 3.3588 12.0425 0.2872 -172.7360 -4.5854 -4.9827 -17.2757 36.3405 60.9949 -2.8331 5.7842 -8.5928 -15.5600 -10611.6960 -2749.6848 -863.5084 119.7070 277.7611 -36.8469 -71.8328 15.6842 7.5680 -2166.1091 -1785.3623 -611.6949 -39.5891 -22.4374 3.8789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3691741 4.221E-9 4.178E-6 -9.0522327,6.928347,2.1238857,3.4591891,8.7144393,-0.3134045 C01[X(C19H24O3)] -1.6150744 0.4832467 0.1970524 0.000001892 0.000012395 -0.000010614 -0.000001515 0.000002233 -0.000014617 -0.000007134 0.000001580 0.000002230 -0.000008030 0.000000212 -0.000006688 -0.000005255 0.000000231 0.000000257 0.000014769 -0.000000368 0.000004744 0.000003270 0.000003854 -0.000000845 0.000004063 0.000003007 0.000005386 0.000002566 -0.000001446 0.000000387 -0.000016462 -0.000004363 0.000019529 -0.000000244 0.000000140 -0.000000652 0.000014934 -0.000009174 0.000007194 -0.000000580 0.000001470 0.000001494 -0.000000939 0.000000536 -0.000000148 -0.000004105 0.000001376 -0.000002797 -0.000001104 0.000000975 -0.000001778 0.000001612 -0.000008828 -0.000004416 0.000007881 0.000001677 -0.000002631 -0.000002714 -0.000002890 0.000004607 0.000000141 0.000000738 0.000001779 0.000001179 0.000002346 -0.000001288 0.000000831 -0.000001956 0.000000921 0.000001227 -0.000002505 0.000000356 -0.000001964 0.000000612 0.000000112 -0.000001176 0.000000054 0.000000429 0.000000116 -0.000000623 0.000000225 -0.000001518 -0.000001079 -0.000000784 -0.000000552 0.000001297 -0.000001391 -0.000001732 -0.000001057 0.000000277 -0.000000368 -0.000001309 -0.000002064 0.000000154 0.000000239 0.000000826 -0.000002896 0.000002495 -0.000002224 0.000000830 -0.000002065 0.000001827 0.000001519 0.000000269 0.000001149 -0.000000706 -0.000000765 -0.000000349 -0.000000126 0.000001096 0.000000568 0.000001176 0.000000082 -0.000000808 -0.000000913 0.000000221 0.000000005 0.000000673 -0.000001303 -0.000000033 0.000001815 0.000000570 -0.000000067 0.000000693 0.000000998 -0.000000951 0.000001709 -0.000000465 -0.000002063 -0.000001972 -0.000000694 0.000001262 -0.000000014 -0.000000777 -0.000000117 -0.000000985 0.000001459 0.000000595 -0.000000046 -0.000000496 0.000001167 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:.4896,-1.0853,-.2244;-.6867,-.983,1.7081;5.0783,-1.5074,-.7833;-3.1253,-1.6351,-.1752;-3.0829,-.1568,.1234;-1.8229,-.8598,-.4055;-3.2414,-2.5937,.9956;-3.8262,-2.1356,-1.4259;-3.7491,.8717,-.7026;-.6594,-.9829,.4967;-4.333,1.9992,-.2707;1.7396,-1.1978,.5044;-4.974,2.9588,-1.2421;-4.4201,2.4283,1.1715;2.7368,-2.0281,-.3036;2.392,.1623,.6696;3.6568,.1585,.2105;3.9957,-1.1657,-.3564;1.6436,1.2904,1.291;4.6709,1.2763,.2312;4.2853,2.4238,-.5885;3.9554,3.3646,-1.2599;-3.006,.0583,1.1828;-1.5612,-.6846,-1.4417;-2.8084,-3.5667,.7407;-4.2982,-2.7504,1.2336;-2.7368,-2.2202,1.8856;-3.451,-3.1275,-1.695;-3.6807,-1.4803,-2.2857;-4.9026,-2.2193,-1.2461;-3.7559,.6858,-1.7735;1.5207,-1.6289,1.4837;2.3695,-2.1788,-1.3213;2.9547,-3.0071,.1253;-4.5091,3.9496,-1.174;-4.8927,2.6147,-2.2753;-6.0369,3.096,-1.01;-3.9462,1.7342,1.8648;-3.9516,3.4103,1.3046;-5.4686,2.5403,1.4715;1.2068,.9791,2.244;.8063,1.5783,.646;2.2725,2.1686,1.4362;4.8391,1.6094,1.262;5.622,.8709,-.1299;3.6716,4.1951,-1.8588; Gaussian 16 GINC-ESTREMERA ALCAMI Optimization Prallethrin_RR CONF9 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:.4896,-1.0853,-.2244;-.6867,-.983,1.7081;5.0783,-1.5074,-.7833;-3.1253,-1.6351,-.1752;-3.0829,-.1568,.1234;-1.8229,-.8598,-.4055;-3.2414,-2.5937,.9956;-3.8262,-2.1356,-1.4259;-3.7491,.8717,-.7026;-.6594,-.9829,.4967;-4.333,1.9992,-.2707;1.7396,-1.1978,.5044;-4.974,2.9588,-1.2421;-4.4201,2.4283,1.1715;2.7368,-2.0281,-.3036;2.392,.1623,.6696;3.6568,.1585,.2105;3.9957,-1.1657,-.3564;1.6436,1.2904,1.291;4.6709,1.2763,.2312;4.2853,2.4238,-.5885;3.9554,3.3646,-1.2599;-3.006,.0583,1.1828;-1.5612,-.6846,-1.4417;-2.8084,-3.5667,.7407;-4.2982,-2.7504,1.2336;-2.7368,-2.2202,1.8856;-3.451,-3.1275,-1.695;-3.6807,-1.4803,-2.2857;-4.9026,-2.2193,-1.2461;-3.7559,.6858,-1.7735;1.5207,-1.6289,1.4837;2.3695,-2.1788,-1.3214;2.9547,-3.0071,.1253;-4.5091,3.9496,-1.174;-4.8927,2.6147,-2.2753;-6.0369,3.096,-1.01;-3.9462,1.7342,1.8648;-3.9516,3.4103,1.3046;-5.4686,2.5403,1.4715;1.2068,.9791,2.244;.8063,1.5783,.646;2.2725,2.1686,1.4362;4.8391,1.6094,1.262;5.622,.8709,-.1299;3.6716,4.1951,-1.8588; Optimization Prallethrin_RR CONF9 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 1.3604 1.4513 1.2117 1.2128 1.5088 1.5331 1.5176 1.5186 1.5368 1.4778 1.0837 1.4774 1.083 1.095 1.0946 1.0891 1.0941 1.0908 1.0945 1.3412 1.0869 1.5084 1.5071 1.5285 1.5175 1.0922 1.0966 1.092 1.0965 1.0895 1.0962 1.0963 1.5269 1.0925 1.0908 1.3456 1.4895 1.4797 1.5094 1.0936 1.0954 1.0898 1.4619 1.0963 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 45 117.8505 117.9295 119.9287 120.0194 115.7888 113.0723 123.9582 112.9478 119.7075 111.6541 116.1262 122.352 115.5163 118.2703 116.9655 114.0465 110.5771 109.3882 112.2305 107.769 108.1682 108.5839 110.0666 112.9317 110.1117 107.7551 107.9581 107.8562 126.9614 115.7533 117.2845 123.2923 110.3486 126.3554 120.8239 124.9362 114.2398 109.7905 110.8221 107.9478 105.3064 112.975 110.0184 110.7752 112.1622 110.8058 108.1701 106.5454 108.1673 113.7314 110.2753 110.2566 107.9079 107.8785 106.4963 104.4389 110.3665 114.2044 108.8402 110.8467 108.0342 111.3671 120.5476 128.0809 110.3981 128.6613 120.9383 126.0845 126.2542 107.661 110.4027 109.7194 112.0811 106.4158 110.1022 107.9293 113.3499 109.9373 107.7447 109.2155 109.5646 106.8149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.4196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3556 179.7304 180.3872 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 -0.0999 179.2478 149.1027 -94.9846 25.5568 -141.6529 7.8507 3.1329 152.6364 -1.4031 145.4047 -142.8336 3.9742 -153.6087 87.8563 -32.7288 -83.1054 158.3596 37.7745 59.2923 -59.2427 -179.8278 158.2608 37.7926 -82.8366 88.7071 -31.761 -152.3902 -55.3651 -175.8332 63.5376 132.7862 -9.6524 -7.748 -150.1866 144.4678 -35.8567 -143.0193 36.6561 -4.1661 175.5094 136.3365 -44.3404 -154.4011 24.9219 -10.9115 168.4115 179.902 -0.1919 0.2309 -179.863 -120.9769 -0.0024 120.9901 59.1075 -179.9179 -58.9254 0.6528 122.0175 -120.6598 -179.4356 -58.071 59.2517 128.2847 11.4586 -110.4746 8.9338 -107.8923 130.1745 -111.167 132.0069 10.0737 -125.7846 54.9176 -7.1222 173.58 114.9116 -64.3862 171.7451 -8.0819 -70.3779 109.7951 48.3047 -131.5223 1.9951 -177.446 -178.7732 1.7857 50.8959 -66.0806 174.031 -128.2733 114.7502 -5.1382 -175.8124 4.0142 3.6787 -176.4946 -64.6874 57.8553 173.9061 115.9233 -121.534 -5.4831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00107 0.00111 0.00145 0.00150 0.00179 0.00243 0.00257 0.00271 0.00666 0.00799 0.01309 0.01376 0.01442 0.01745 0.01876 0.01917 0.01987 0.02115 0.02401 0.02413 0.02844 0.02907 0.03493 0.03727 0.03897 0.04077 0.04355 0.04434 0.04552 0.04609 0.04634 0.04741 0.05209 0.05362 0.05523 0.05633 0.05712 0.05842 0.06003 0.06146 0.06247 0.06315 0.06469 0.06475 0.06633 0.06777 0.08890 0.08957 0.09353 0.09612 0.11941 0.12039 0.12098 0.12325 0.12358 0.12560 0.13044 0.13159 0.13235 0.13713 0.14021 0.14088 0.14115 0.14286 0.14388 0.14604 0.14674 0.15018 0.15678 0.15715 0.16058 0.17111 0.17299 0.18143 0.18265 0.18736 0.18971 0.19816 0.20450 0.20939 0.21246 0.22443 0.22955 0.23356 0.23745 0.25583 0.25965 0.26103 0.27926 0.28282 0.29824 0.30503 0.31584 0.31741 0.31800 0.32105 0.32177 0.32267 0.32395 0.32606 0.32728 0.32759 0.32792 0.32937 0.33080 0.33303 0.33352 0.33526 0.33587 0.33697 0.33988 0.34073 0.34176 0.34210 0.34373 0.34548 0.34712 0.34856 0.35007 0.35090 0.35584 0.35745 0.37102 0.38762 0.41222 0.46421 0.54361 0.61464 0.82411 0.83158 1.08942 Angle between quadratic step and forces= 78.34 degrees. 1 2 0.00047926 0.00000014 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.57085 2.74258 2.28982 2.29192 2.85123 2.89722 2.86788 2.86968 2.90409 2.79269 2.04783 2.79193 2.04660 2.06933 2.06849 2.05806 2.06751 2.06139 2.06832 2.53443 2.05390 2.85042 2.84810 2.88853 2.86769 2.06393 2.07222 2.06362 2.07215 2.05879 2.07159 2.07170 2.88538 2.06454 2.06141 2.54286 2.81482 2.79623 2.85235 2.06664 2.07008 2.05942 2.76268 2.07167 2.06937 2.27144 2.00787 2.05688 2.05826 2.09315 2.09473 2.02090 1.97348 2.16348 1.97131 2.08929 1.94873 2.02678 2.13544 2.01614 2.06421 2.04143 1.99049 1.92994 1.90918 1.95879 1.88092 1.88789 1.89515 1.92102 1.97103 1.92181 1.88068 1.88422 1.88245 2.21589 2.02028 2.04700 2.15186 1.92595 2.20532 2.10877 2.18055 1.99386 1.91621 1.93421 1.88404 1.83794 1.97179 1.92018 1.93339 1.95760 1.93393 1.88792 1.85957 1.88788 1.98499 1.92467 1.92434 1.88335 1.88283 1.85871 1.82280 1.92626 1.99324 1.89962 1.93464 1.88555 1.94372 2.10395 2.23543 1.92681 2.24556 2.11077 2.20059 2.20355 1.87904 1.92689 1.91496 1.95618 1.85731 1.92165 1.88372 1.97833 1.91877 1.88050 1.90617 1.91226 1.86427 3.13146 3.14780 3.13689 3.14835 -0.00174 3.12847 2.60233 -1.65779 0.44605 -2.47231 0.13702 0.05468 2.66401 -0.02449 2.53779 -2.49292 0.06936 -2.68098 1.53338 -0.57122 -1.45046 2.76390 0.65929 1.03485 -1.03398 -3.13859 2.76217 0.65961 -1.44577 1.54823 -0.55433 -2.65971 -0.96630 -3.06887 1.10894 2.31756 -0.16847 -0.13523 -2.62125 2.52144 -0.62582 -2.49616 0.63977 -0.07271 3.06322 2.37952 -0.77389 -2.69481 0.43497 -0.19044 2.93934 3.13988 -0.00335 0.00403 -3.13920 -2.11145 -0.00004 2.11168 1.03162 -3.14016 -1.02844 0.01139 2.12961 -2.10591 -3.13174 -1.01353 1.03414 2.23899 0.19999 -1.92815 0.15592 -1.88308 2.27197 -1.94023 2.30395 0.17582 -2.19536 0.95849 -0.12431 3.02954 2.00559 -1.12375 2.99752 -0.14106 -1.22833 1.91629 0.84308 -2.29550 0.03482 -3.09702 -3.12018 0.03117 0.88830 -1.15332 3.03741 -2.23879 2.00277 -0.08968 -3.06851 0.07006 0.06421 -3.08041 -1.12901 1.00976 3.03523 2.02324 -2.12117 -0.09570 0.00001 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 -0.00000 -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 0.00002 -0.00003 0.00006 -0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 -0.00003 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00013 -0.00003 0.00003 0.00007 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00009 -0.00006 0.00008 -0.00010 -0.00002 0.00002 -0.00007 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00027 0.00027 -0.00041 -0.00045 -0.00049 -0.00006 -0.00001 -0.00001 0.00004 0.00007 0.00005 0.00012 0.00009 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00008 -0.00007 -0.00006 -0.00028 -0.00027 -0.00028 -0.00030 -0.00029 -0.00031 -0.00024 -0.00023 -0.00025 0.00000 -0.00005 0.00003 -0.00003 0.00043 0.00041 0.00043 0.00041 0.00039 0.00037 -0.00012 -0.00013 -0.00012 -0.00013 -0.00008 -0.00009 -0.00002 0.00005 0.00001 0.00008 -0.00014 -0.00014 -0.00014 -0.00020 -0.00020 -0.00021 -0.00067 -0.00069 -0.00069 -0.00061 -0.00063 -0.00062 -0.00062 -0.00077 -0.00077 -0.00049 -0.00064 -0.00064 -0.00061 -0.00075 -0.00075 0.00042 0.00027 0.00038 0.00023 0.00051 0.00036 0.00041 0.00045 0.00056 0.00060 0.00053 0.00057 -0.00009 -0.00013 0.00007 0.00002 -0.00048 -0.00050 -0.00045 -0.00065 -0.00067 -0.00062 -0.00019 -0.00024 -0.00015 -0.00020 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00007 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00006 -0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 -0.00003 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00013 -0.00003 0.00003 0.00007 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00009 -0.00006 0.00008 -0.00010 -0.00002 0.00002 -0.00007 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00027 0.00027 -0.00041 -0.00045 -0.00049 -0.00006 -0.00001 -0.00001 0.00004 0.00007 0.00005 0.00012 0.00009 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00008 -0.00007 -0.00006 -0.00028 -0.00027 -0.00028 -0.00030 -0.00029 -0.00031 -0.00024 -0.00023 -0.00025 0.00000 -0.00005 0.00003 -0.00003 0.00043 0.00041 0.00043 0.00041 0.00039 0.00037 -0.00012 -0.00013 -0.00012 -0.00013 -0.00008 -0.00009 -0.00002 0.00005 0.00001 0.00008 -0.00014 -0.00014 -0.00014 -0.00020 -0.00020 -0.00021 -0.00067 -0.00069 -0.00069 -0.00061 -0.00063 -0.00062 -0.00062 -0.00077 -0.00077 -0.00049 -0.00064 -0.00064 -0.00061 -0.00075 -0.00075 0.00042 0.00027 0.00038 0.00023 0.00051 0.00036 0.00041 0.00045 0.00056 0.00060 0.00053 0.00057 -0.00009 -0.00013 0.00007 0.00002 -0.00048 -0.00050 -0.00045 -0.00065 -0.00067 -0.00062 -0.00019 -0.00024 -0.00015 -0.00020 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 2.57090 2.74265 2.28980 2.29191 2.85121 2.89725 2.86787 2.86965 2.90411 2.79268 2.04783 2.79190 2.04659 2.06933 2.06849 2.05806 2.06751 2.06138 2.06832 2.53443 2.05390 2.85043 2.84810 2.88853 2.86767 2.06392 2.07221 2.06362 2.07215 2.05879 2.07159 2.07169 2.88541 2.06453 2.06142 2.54286 2.81482 2.79622 2.85236 2.06663 2.07008 2.05941 2.76268 2.07166 2.06936 2.27144 2.00787 2.05690 2.05823 2.09321 2.09470 2.02089 1.97349 2.16349 1.97130 2.08926 1.94871 2.02681 2.13544 2.01611 2.06425 2.04141 1.99051 1.92995 1.90919 1.95880 1.88091 1.88789 1.89513 1.92102 1.97105 1.92184 1.88067 1.88421 1.88244 2.21591 2.02027 2.04699 2.15187 1.92592 2.20533 2.10878 2.18055 1.99386 1.91622 1.93408 1.88401 1.83797 1.97186 1.92023 1.93340 1.95760 1.93393 1.88792 1.85957 1.88787 1.98499 1.92465 1.92436 1.88334 1.88284 1.85871 1.82283 1.92635 1.99318 1.89970 1.93454 1.88554 1.94375 2.10389 2.23548 1.92682 2.24553 2.11080 2.20058 2.20355 1.87905 1.92692 1.91491 1.95621 1.85734 1.92164 1.88370 1.97832 1.91876 1.88052 1.90617 1.91226 1.86427 3.13144 3.14779 3.13689 3.14834 -0.00147 3.12873 2.60192 -1.65824 0.44556 -2.47237 0.13701 0.05467 2.66405 -0.02442 2.53784 -2.49280 0.06946 -2.68099 1.53338 -0.57122 -1.45049 2.76387 0.65928 1.03477 -1.03405 -3.13865 2.76190 0.65934 -1.44605 1.54793 -0.55463 -2.66002 -0.96654 -3.06910 1.10869 2.31756 -0.16852 -0.13520 -2.62128 2.52187 -0.62541 -2.49573 0.64018 -0.07232 3.06358 2.37940 -0.77401 -2.69493 0.43484 -0.19053 2.93925 3.13987 -0.00330 0.00404 -3.13912 -2.11158 -0.00018 2.11153 1.03142 -3.14036 -1.02865 0.01072 2.12891 -2.10660 -3.13235 -1.01416 1.03351 2.23837 0.19922 -1.92891 0.15544 -1.88371 2.27134 -1.94084 2.30320 0.17507 -2.19494 0.95876 -0.12393 3.02977 2.00609 -1.12339 2.99793 -0.14060 -1.22777 1.91689 0.84360 -2.29492 0.03473 -3.09715 -3.12011 0.03119 0.88782 -1.15383 3.03697 -2.23945 2.00210 -0.09030 -3.06870 0.06982 0.06405 -3.08061 -1.12898 1.00979 3.03527 2.02322 -2.12119 -0.09572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001982 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.307487e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1740.3168272259 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 -0.0457183778 0.000000 2.264682 0.000000 4.641798 6.302145 0.000000 3.656849 3.149438 8.227105 0.000000 3.707610 2.989303 8.321766 1.508805 0.000000 2.330538 2.402813 6.941783 1.533145 1.536776 0.000000 4.205229 3.102966 8.576773 1.517614 2.593192 2.642304 0.000000 4.601439 4.583354 8.949730 1.518568 2.620845 2.585026 2.532886 0.000000 4.693141 4.316288 9.142728 2.636567 1.477826 2.607034 3.892456 3.094046 0.000000 1.360437 1.211721 5.902100 2.637710 2.587507 1.477423 3.083858 3.879925 3.797910 0.000000 5.724868 5.109314 10.056402 3.830893 2.523123 3.806895 4.887763 4.322961 1.341161 4.793418 0.000000 1.451310 2.717051 3.591696 4.931638 4.948360 3.692405 5.196201 5.965259 5.988853 2.408703 6.906432 0.000000 6.873226 6.528582 11.009308 5.065519 3.891940 5.020993 6.232137 5.225321 2.479330 6.097154 1.508380 8.087028 0.000000 6.196694 5.085600 10.465645 4.472222 3.093321 4.476974 5.161472 5.284683 2.526914 5.121894 1.507148 7.178862 2.532466 0.000000 2.438230 4.106032 2.446163 5.876701 6.128108 4.708113 6.143811 6.659170 7.115853 3.642443 8.136492 1.528545 9.230700 8.558989 0.000000 2.444365 3.445111 3.480661 5.863907 5.511357 4.468319 6.279893 6.952556 6.332424 3.263835 7.034488 1.517518 8.107541 7.196604 2.421563 0.000000 3.430374 4.734190 2.404799 7.025927 6.747719 5.607481 7.468373 7.996054 7.496052 4.473804 8.213263 2.366759 9.189271 8.444693 2.427297 1.345624 0.000000 3.509487 5.120600 1.212832 7.138788 7.166262 5.826842 7.499496 7.954059 8.015798 4.736188 8.910175 2.414894 9.912143 9.277750 1.526879 2.321251 1.479703 0.000000 3.045026 3.282249 4.891535 5.783711 5.079161 4.417925 6.247981 7.002742 5.764673 3.332091 6.217826 2.611382 7.279583 6.170729 3.840598 1.489540 2.549884 3.778696 0.000000 4.823700 5.999192 2.990623 8.332052 7.885924 6.865703 8.841157 9.305298 8.481328 5.795441 9.046856 3.845544 9.900785 9.211866 3.865961 2.574236 1.509400 2.600831 3.207492 0.000000 5.182009 6.449908 4.015078 8.459448 7.839414 6.937200 9.183409 9.342672 8.183714 6.101880 8.634581 4.559642 9.297686 8.881505 4.722075 3.206462 2.482898 3.608580 3.434392 1.461949 0.000000 5.734618 7.018589 5.022382 8.735597 7.990747 7.208617 9.611601 9.530676 8.116942 6.578990 8.458185 5.370094 8.938621 8.771423 5.610771 4.052397 3.539831 4.619675 4.019149 2.663905 1.201996 0.000000 3.937914 2.596045 8.465934 2.173893 1.083667 2.182900 2.669013 3.505865 2.183739 2.657256 2.764188 4.955715 4.262132 2.759831 6.288235 5.423324 6.734161 7.272607 4.811328 7.830988 7.867362 8.084536 0.000000 2.418342 3.282582 6.722599 2.225748 2.245886 1.083012 3.522507 2.689954 2.784841 2.158628 4.032002 3.866044 4.996116 4.969105 4.644706 4.561031 5.537936 5.682310 4.651821 6.744140 6.676193 6.845622 3.086617 0.000000 4.238630 3.480397 8.292385 2.161121 3.476250 3.100441 1.095041 2.788922 4.761088 3.369584 5.858908 5.133496 7.155642 6.222774 5.848734 6.399653 7.480529 7.298288 6.611790 8.924993 9.379421 9.889165 3.657205 3.824262 0.000000 5.274628 4.048687 9.671183 2.145744 3.071861 3.519711 1.094600 2.770133 4.143698 4.111934 4.982235 6.276811 6.259406 5.180448 7.237157 7.318556 8.531806 8.592367 7.185908 9.882562 10.186679 10.570405 3.092098 4.349241 1.768859 0.000000 4.018684 2.401071 8.288957 2.177124 2.735443 2.816905 1.089079 3.487053 4.157339 2.788457 5.000056 4.794994 6.450484 4.995154 5.898304 5.784463 7.024487 7.173947 5.645059 8.356895 8.774819 9.266629 2.399551 3.848474 1.768876 1.773153 0.000000 4.675661 4.880724 8.729531 2.154803 3.502504 3.075101 2.751034 1.094081 4.131262 4.146804 5.393466 5.958516 6.290244 6.326301 6.436919 7.110219 8.059162 7.816272 7.374921 9.437658 9.585975 9.858583 4.316108 3.098876 2.557053 3.071930 3.762127 0.000000 4.668683 5.016195 8.886918 2.187885 2.813065 2.715109 3.492825 1.090838 2.836024 4.137325 4.073457 6.102822 4.739992 5.270299 6.738928 6.950531 7.921867 7.921369 6.986999 9.147847 9.032104 9.101399 3.853974 2.416117 3.777991 3.792123 4.340266 1.764890 0.000000 5.604122 5.294341 10.016950 2.155694 3.072659 3.469844 2.815181 1.094508 3.343740 4.750894 4.367145 6.944600 5.178609 5.260958 7.699729 7.909102 9.002230 9.004547 7.849120 10.298285 10.315434 10.471163 3.832010 3.682190 3.185678 2.606983 3.807624 1.770136 1.766371 0.000000 4.853937 4.932183 9.156016 2.887691 2.181985 2.827815 4.322949 2.843625 1.086877 4.186428 2.077605 6.239973 2.632977 3.485687 7.188928 6.636187 7.691712 8.094618 6.237860 8.682063 8.311710 8.179453 3.113766 2.608570 5.030188 4.598274 4.782450 3.826266 2.227154 3.167492 0.000000 2.067865 2.310857 4.220234 4.933284 5.021036 3.916640 4.883263 6.108335 6.229279 2.478781 7.106809 1.092184 8.405784 7.200773 2.198315 2.151851 3.062531 3.118691 2.928283 4.464649 5.325512 6.196006 4.840238 4.352896 4.800881 5.931276 4.317132 6.088315 6.425321 7.004231 6.618834 0.000000 2.435780 4.466314 2.842189 5.639344 5.992084 4.489406 6.084562 6.196720 6.864825 3.729611 7.967634 2.166193 8.962567 8.575430 1.092509 3.073384 3.076836 2.145300 4.403071 4.432270 5.039002 5.766183 6.338058 4.206834 5.743606 7.163290 6.029956 5.909103 6.166210 7.272584 6.777193 2.981806 0.000000 3.145192 4.456673 2.753991 6.240138 6.676642 5.264813 6.270511 7.010451 7.789219 4.159014 8.850463 2.212162 10.016262 9.220929 1.090850 3.264732 3.243675 2.169511 4.641848 4.615675 5.636916 6.596931 6.785617 5.314412 5.822831 7.341592 6.009249 6.660404 7.223039 8.014899 7.891432 2.408533 1.766757 0.000000 7.158149 6.873742 11.038510 5.839629 4.536451 5.562019 7.009247 6.128578 3.205158 6.476141 2.156632 8.267973 1.096570 2.797096 9.433626 8.085001 9.108886 9.958200 7.141649 9.664051 8.944916 8.485117 4.791259 5.498866 7.940623 7.122561 7.111143 7.174673 5.604120 6.181888 3.402783 8.633723 9.213787 10.285531 0.000000 6.845840 6.819213 10.892096 5.059134 4.087794 4.999162 6.368152 4.942101 2.611312 6.208621 2.170358 8.139383 1.092020 3.483983 9.146167 8.231231 9.236152 9.847677 7.562750 9.976797 9.333623 8.937678 4.696073 4.762259 7.186820 6.438155 6.733246 5.948772 4.270641 4.942390 2.294517 8.559752 8.753682 9.947319 1.772516 0.000000 7.790713 7.256091 12.032808 5.617553 4.537681 5.811250 6.649056 5.694667 3.205542 6.915482 2.156989 9.011323 1.096536 2.796178 10.184902 9.081466 10.202277 10.919754 8.218540 10.932005 10.352577 9.999007 4.818929 5.874569 7.607837 6.498958 6.894648 6.773999 5.302965 5.440093 3.405086 9.255238 9.929091 10.926327 1.757755 1.772458 0.000000 5.656059 4.246472 9.947949 4.023392 2.711696 4.048619 4.470307 5.081205 2.715585 4.478523 2.186335 6.540384 3.494044 1.089465 7.969917 6.638686 7.938915 8.741686 5.636712 8.782580 8.616913 8.652024 2.039111 4.740459 5.536996 4.542482 4.135294 6.045961 5.256494 5.120859 3.791084 6.429843 8.084027 8.551529 3.802500 4.337180 3.806524 0.000000 6.501739 5.488522 10.491954 5.322473 3.856638 5.068448 6.053816 6.182937 3.242600 5.548963 2.149023 7.366491 2.781133 1.096236 8.769087 7.154956 8.346235 9.319747 5.983335 8.947287 8.508958 8.312584 3.484996 5.479467 7.092537 6.170871 5.789306 7.210489 6.073083 6.253303 4.115308 7.441201 8.836850 9.501093 2.597149 3.786048 3.131252 1.767240 0.000000 7.177847 5.944467 11.519738 5.063258 3.844837 5.326784 5.616557 5.740782 3.235367 6.040791 2.148833 8.177271 2.789808 1.096296 9.557712 8.251467 9.515100 10.327073 7.223469 10.293021 9.969691 9.846407 3.508328 5.844189 6.701248 5.423844 5.504249 6.798633 5.786102 5.510004 4.111246 8.138348 9.565863 10.175368 3.147271 3.791476 2.605657 1.766958 1.756733 0.000000 3.296856 2.778979 5.507766 5.608406 4.918233 4.424986 5.840408 6.964290 5.766759 3.222636 6.168788 2.837141 7.367083 5.908692 4.227819 2.133192 3.288084 4.374955 1.093617 4.017463 4.425702 5.052005 4.440940 4.900475 6.248773 6.725763 5.090853 7.353613 7.103180 7.728938 6.391746 2.734690 4.902705 4.840899 7.292329 7.765497 8.218305 5.221846 5.779453 6.898930 0.000000 2.820001 3.149211 5.460195 5.143705 4.290626 3.736596 5.823355 6.288539 4.803097 2.954664 5.237366 2.932191 6.235552 5.321097 4.199313 2.125989 3.214202 4.325064 1.095439 3.898548 3.787078 4.091495 4.139093 3.883838 6.288582 6.718541 5.340302 6.763796 6.171127 7.112912 5.240564 3.390879 4.519925 5.090433 6.098269 6.487397 7.202402 4.908789 5.140772 6.401666 1.753026 0.000000 4.064952 4.331663 5.129435 6.797121 5.984231 5.416152 7.299057 7.994486 6.520445 4.405711 6.824581 3.533360 7.765884 6.702875 4.566643 2.151008 2.731178 4.159324 1.089796 2.828578 2.866322 3.395867 5.690332 5.578567 7.693704 8.210448 6.675071 8.403040 7.912487 8.827838 6.988684 3.871459 5.149128 5.382529 7.481659 8.081707 8.711460 6.248566 6.348086 7.750087 1.789664 1.767103 0.000000 5.328111 6.119998 3.735597 8.719200 8.195991 7.297905 9.112160 9.815174 8.840889 6.126940 9.307452 4.249828 10.217018 9.295794 4.483520 2.903999 2.146766 3.321378 3.211485 1.096278 2.096209 3.197114 7.997360 7.316870 9.249273 10.124207 8.511744 9.995395 9.732384 10.763407 9.161899 4.641962 5.208034 5.114253 9.939770 10.403383 11.209743 8.806854 8.973344 10.351765 3.815120 4.079694 2.632581 0.000000 5.493315 6.827477 2.525586 9.099289 8.769008 7.648331 9.582733 9.999339 9.388568 6.579122 10.019710 4.444544 10.856813 10.245114 4.093674 3.402038 2.117775 2.616009 4.245231 1.095063 2.099681 3.205187 8.764984 7.465828 9.566700 10.648136 9.137080 10.037695 9.834376 11.025523 9.522573 5.066843 4.615095 4.713637 10.639878 10.872060 11.901849 9.811934 10.007949 11.329250 5.014035 4.928789 3.918622 1.759416 0.000000 6.378020 7.650558 5.971087 9.111758 8.275974 7.606131 10.100748 9.822559 8.212707 7.149667 8.450912 6.196812 8.755272 8.819307 6.482337 4.928848 4.536124 5.576753 4.740345 3.726414 2.264492 1.062518 8.423467 7.167153 10.440036 11.014584 9.810432 10.216587 9.297775 10.725554 8.215205 7.051089 6.527756 7.504866 8.212960 8.718831 9.807280 8.829045 8.290692 9.867729 5.766343 4.618625 4.113589 4.217598 4.224194 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:.6313,-1.0729,-.3063;-.5424,-1.1363,1.6295;5.2259,-1.3645,-.8987;-2.9724,-1.6939,-.2948;-2.9575,-.2411,.1123;-1.6855,-.8789,-.4683;-3.0676,-2.7385,.8019;-3.6665,-2.1139,-1.5785;-3.645,.8326,-.6349;-.5179,-1.046,.4214;-4.2493,1.9137,-.1203;1.8849,-1.215,.4111;-4.9106,2.93,-1.0175;-4.3413,2.2332,1.3497;2.8958,-1.964,-.4569;2.5116,.1415,.6759;3.7752,.1958,.2167;4.1379,-1.0761,-.4468;1.7433,1.206,1.3796;4.7679,1.3283,.3191;4.3586,2.5256,-.4131;4.0094,3.507,-1.0128;-2.8823,-.1036,1.1845;-1.4296,-.6226,-1.4889;-2.6168,-3.6815,.4754;-4.1207,-2.9325,1.0286;-2.5682,-2.4222,1.7167;-3.2731,-3.0758,-1.9206;-3.5354,-1.3942,-2.3877;-4.7407,-2.2313,-1.4046;-3.6506,.7263,-1.7166;1.6763,-1.7214,1.356;2.5291,-2.0461,-1.4827;3.1333,-2.9677,-.1017;-4.4645,3.9218,-.8768;-4.8251,2.6649,-2.0734;-5.9754,3.0293,-.7751;-3.8527,1.4991,1.9894;-3.8912,3.2116,1.5547;-5.391,2.3027,1.658;1.3146,.8168,2.3074;.8991,1.5247,.7584;2.3556,2.0829,1.5889;4.932,1.5874,1.3716;5.7256,.9689,-.0717;3.7085,4.3739,-1.5484; 0.4165118 0.1341192 0.1125255 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= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369174139033 -964.369174139 1 9.601671879014e+02 -5.725082752964e+03 2.060275282076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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. 14276 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 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 74.02% of shell-pairs survive, threshold= 0.20 IRatSp=74. 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 6.39D+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= 6.64D+01 1.83D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.95D-01 8.17D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 2.14D-03 4.70D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 5.87D-06 1.85D-04. 110 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 9.62D-09 5.30D-06. 32 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.05D-11 2.46D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.22D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 835 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.324 -19.180 248.898 -10.826 2.813 187.212 360.818 -39.650 343.546 -25.630 3.072 301.698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34455.200S Fri Sep 6 08:21:08 2024 -19.17847 -19.11947 -19.11636 -10.31273 -10.26450 -10.25317 -10.21541 -10.20997 -10.20937 -10.19846 -10.19783 -10.19510 -10.18883 -10.18647 -10.18270 -10.18101 -10.17377 -10.17319 -10.17126 -10.17040 -10.16651 -10.16563 -1.11724 -1.05007 -1.03276 -0.89537 -0.88032 -0.81846 -0.80971 -0.77016 -0.75441 -0.74273 -0.72114 -0.70398 -0.70068 -0.69365 -0.68359 -0.63886 -0.58700 -0.57419 -0.56499 -0.54964 -0.54697 -0.52856 -0.50698 -0.49423 -0.48666 -0.48152 -0.47838 -0.47290 -0.46289 -0.46129 -0.44587 -0.44234 -0.43859 -0.43184 -0.42880 -0.42441 -0.41510 -0.41047 -0.40963 -0.40180 -0.39942 -0.39383 -0.39315 -0.38507 -0.38122 -0.37873 -0.37536 -0.36587 -0.36381 -0.33961 -0.33047 -0.31771 -0.29843 -0.29166 -0.28658 -0.28162 -0.27335 -0.25822 -0.23665 -0.06342 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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 0.182297 -0.211855 -0.292580 0.298614 0.685706 -0.004456 -0.535290 -0.517333 -0.214939 -0.717656 0.148725 -0.607253 -0.606256 -0.762611 -0.595970 0.503649 0.625742 0.089608 -0.648917 -0.494582 0.840268 -0.973079 0.139918 0.157160 0.140321 0.144120 0.166232 0.150010 0.127729 0.149194 0.092353 0.211237 0.208824 0.192241 0.144224 0.135138 0.146199 0.137804 0.147998 0.150181 0.187313 0.183670 0.166164 0.185520 0.193215 0.151405 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 0.182297 -0.211855 -0.292580 0.298614 0.825624 0.152704 -0.084617 -0.090399 -0.122586 -0.717656 0.148725 -0.396016 -0.180695 -0.326628 -0.194906 0.503649 0.625742 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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:.4896,-1.0853,-.2244;-.6867,-.983,1.7081;5.0783,-1.5074,-.7833;-3.1253,-1.6351,-.1752;-3.0829,-.1568,.1234;-1.8229,-.8598,-.4055;-3.2414,-2.5937,.9956;-3.8262,-2.1356,-1.4259;-3.7491,.8717,-.7026;-.6594,-.9829,.4967;-4.333,1.9992,-.2707;1.7396,-1.1978,.5044;-4.974,2.9588,-1.2421;-4.4201,2.4283,1.1715;2.7368,-2.0281,-.3036;2.392,.1623,.6696;3.6568,.1585,.2105;3.9957,-1.1657,-.3564;1.6436,1.2904,1.291;4.6709,1.2763,.2312;4.2853,2.4238,-.5885;3.9554,3.3646,-1.2599;-3.006,.0583,1.1828;-1.5612,-.6846,-1.4417;-2.8084,-3.5667,.7407;-4.2982,-2.7504,1.2336;-2.7368,-2.2202,1.8856;-3.451,-3.1275,-1.695;-3.6807,-1.4803,-2.2857;-4.9026,-2.2193,-1.2461;-3.7559,.6858,-1.7735;1.5207,-1.6289,1.4837;2.3695,-2.1788,-1.3214;2.9547,-3.0071,.1253;-4.5091,3.9496,-1.174;-4.8927,2.6147,-2.2753;-6.0369,3.096,-1.01;-3.9462,1.7342,1.8648;-3.9516,3.4103,1.3046;-5.4686,2.5403,1.4715;1.2068,.9791,2.244;.8063,1.5783,.646;2.2725,2.1686,1.4362;4.8391,1.6094,1.262;5.622,.8709,-.1299;3.6716,4.1951,-1.8588; 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 CONF9 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 1740.3168272259 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 -0.0457183778 0.000000 2.264682 0.000000 4.641798 6.302145 0.000000 3.656849 3.149438 8.227105 0.000000 3.707610 2.989303 8.321766 1.508805 0.000000 2.330538 2.402813 6.941783 1.533145 1.536776 0.000000 4.205229 3.102966 8.576773 1.517614 2.593192 2.642304 0.000000 4.601439 4.583354 8.949730 1.518568 2.620845 2.585026 2.532886 0.000000 4.693141 4.316288 9.142728 2.636567 1.477826 2.607034 3.892456 3.094046 0.000000 1.360437 1.211721 5.902100 2.637710 2.587507 1.477423 3.083858 3.879925 3.797910 0.000000 5.724868 5.109314 10.056402 3.830893 2.523123 3.806895 4.887763 4.322961 1.341161 4.793418 0.000000 1.451310 2.717051 3.591696 4.931638 4.948360 3.692405 5.196201 5.965259 5.988853 2.408703 6.906432 0.000000 6.873226 6.528582 11.009308 5.065519 3.891940 5.020993 6.232137 5.225321 2.479330 6.097154 1.508380 8.087028 0.000000 6.196694 5.085600 10.465645 4.472222 3.093321 4.476974 5.161472 5.284683 2.526914 5.121894 1.507148 7.178862 2.532466 0.000000 2.438230 4.106032 2.446163 5.876701 6.128108 4.708113 6.143811 6.659170 7.115853 3.642443 8.136492 1.528545 9.230700 8.558989 0.000000 2.444365 3.445111 3.480661 5.863907 5.511357 4.468319 6.279893 6.952556 6.332424 3.263835 7.034488 1.517518 8.107541 7.196604 2.421563 0.000000 3.430374 4.734190 2.404799 7.025927 6.747719 5.607481 7.468373 7.996054 7.496052 4.473804 8.213263 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2.182900 2.669013 3.505865 2.183739 2.657256 2.764188 4.955715 4.262132 2.759831 6.288235 5.423324 6.734161 7.272607 4.811328 7.830988 7.867362 8.084536 0.000000 2.418342 3.282582 6.722599 2.225748 2.245886 1.083012 3.522507 2.689954 2.784841 2.158628 4.032002 3.866044 4.996116 4.969105 4.644706 4.561031 5.537936 5.682310 4.651821 6.744140 6.676193 6.845622 3.086617 0.000000 4.238630 3.480397 8.292385 2.161121 3.476250 3.100441 1.095041 2.788922 4.761088 3.369584 5.858908 5.133496 7.155642 6.222774 5.848734 6.399653 7.480529 7.298288 6.611790 8.924993 9.379421 9.889165 3.657205 3.824262 0.000000 5.274628 4.048687 9.671183 2.145744 3.071861 3.519711 1.094600 2.770133 4.143698 4.111934 4.982235 6.276811 6.259406 5.180448 7.237157 7.318556 8.531806 8.592367 7.185908 9.882562 10.186679 10.570405 3.092098 4.349241 1.768859 0.000000 4.018684 2.401071 8.288957 2.177124 2.735443 2.816905 1.089079 3.487053 4.157339 2.788457 5.000056 4.794994 6.450484 4.995154 5.898304 5.784463 7.024487 7.173947 5.645059 8.356895 8.774819 9.266629 2.399551 3.848474 1.768876 1.773153 0.000000 4.675661 4.880724 8.729531 2.154803 3.502504 3.075101 2.751034 1.094081 4.131262 4.146804 5.393466 5.958516 6.290244 6.326301 6.436919 7.110219 8.059162 7.816272 7.374921 9.437658 9.585975 9.858583 4.316108 3.098876 2.557053 3.071930 3.762127 0.000000 4.668683 5.016195 8.886918 2.187885 2.813065 2.715109 3.492825 1.090838 2.836024 4.137325 4.073457 6.102822 4.739992 5.270299 6.738928 6.950531 7.921867 7.921369 6.986999 9.147847 9.032104 9.101399 3.853974 2.416117 3.777991 3.792123 4.340266 1.764890 0.000000 5.604122 5.294341 10.016950 2.155694 3.072659 3.469844 2.815181 1.094508 3.343740 4.750894 4.367145 6.944600 5.178609 5.260958 7.699729 7.909102 9.002230 9.004547 7.849120 10.298285 10.315434 10.471163 3.832010 3.682190 3.185678 2.606983 3.807624 1.770136 1.766371 0.000000 4.853937 4.932183 9.156016 2.887691 2.181985 2.827815 4.322949 2.843625 1.086877 4.186428 2.077605 6.239973 2.632977 3.485687 7.188928 6.636187 7.691712 8.094618 6.237860 8.682063 8.311710 8.179453 3.113766 2.608570 5.030188 4.598274 4.782450 3.826266 2.227154 3.167492 0.000000 2.067865 2.310857 4.220234 4.933284 5.021036 3.916640 4.883263 6.108335 6.229279 2.478781 7.106809 1.092184 8.405784 7.200773 2.198315 2.151851 3.062531 3.118691 2.928283 4.464649 5.325512 6.196006 4.840238 4.352896 4.800881 5.931276 4.317132 6.088315 6.425321 7.004231 6.618834 0.000000 2.435780 4.466314 2.842189 5.639344 5.992084 4.489406 6.084562 6.196720 6.864825 3.729611 7.967634 2.166193 8.962567 8.575430 1.092509 3.073384 3.076836 2.145300 4.403071 4.432270 5.039002 5.766183 6.338058 4.206834 5.743606 7.163290 6.029956 5.909103 6.166210 7.272584 6.777193 2.981806 0.000000 3.145192 4.456673 2.753991 6.240138 6.676642 5.264813 6.270511 7.010451 7.789219 4.159014 8.850463 2.212162 10.016262 9.220929 1.090850 3.264732 3.243675 2.169511 4.641848 4.615675 5.636916 6.596931 6.785617 5.314412 5.822831 7.341592 6.009249 6.660404 7.223039 8.014899 7.891432 2.408533 1.766757 0.000000 7.158149 6.873742 11.038510 5.839629 4.536451 5.562019 7.009247 6.128578 3.205158 6.476141 2.156632 8.267973 1.096570 2.797096 9.433626 8.085001 9.108886 9.958200 7.141649 9.664051 8.944916 8.485117 4.791259 5.498866 7.940623 7.122561 7.111143 7.174673 5.604120 6.181888 3.402783 8.633723 9.213787 10.285531 0.000000 6.845840 6.819213 10.892096 5.059134 4.087794 4.999162 6.368152 4.942101 2.611312 6.208621 2.170358 8.139383 1.092020 3.483983 9.146167 8.231231 9.236152 9.847677 7.562750 9.976797 9.333623 8.937678 4.696073 4.762259 7.186820 6.438155 6.733246 5.948772 4.270641 4.942390 2.294517 8.559752 8.753682 9.947319 1.772516 0.000000 7.790713 7.256091 12.032808 5.617553 4.537681 5.811250 6.649056 5.694667 3.205542 6.915482 2.156989 9.011323 1.096536 2.796178 10.184902 9.081466 10.202277 10.919754 8.218540 10.932005 10.352577 9.999007 4.818929 5.874569 7.607837 6.498958 6.894648 6.773999 5.302965 5.440093 3.405086 9.255238 9.929091 10.926327 1.757755 1.772458 0.000000 5.656059 4.246472 9.947949 4.023392 2.711696 4.048619 4.470307 5.081205 2.715585 4.478523 2.186335 6.540384 3.494044 1.089465 7.969917 6.638686 7.938915 8.741686 5.636712 8.782580 8.616913 8.652024 2.039111 4.740459 5.536996 4.542482 4.135294 6.045961 5.256494 5.120859 3.791084 6.429843 8.084027 8.551529 3.802500 4.337180 3.806524 0.000000 6.501739 5.488522 10.491954 5.322473 3.856638 5.068448 6.053816 6.182937 3.242600 5.548963 2.149023 7.366491 2.781133 1.096236 8.769087 7.154956 8.346235 9.319747 5.983335 8.947287 8.508958 8.312584 3.484996 5.479467 7.092537 6.170871 5.789306 7.210489 6.073083 6.253303 4.115308 7.441201 8.836850 9.501093 2.597149 3.786048 3.131252 1.767240 0.000000 7.177847 5.944467 11.519738 5.063258 3.844837 5.326784 5.616557 5.740782 3.235367 6.040791 2.148833 8.177271 2.789808 1.096296 9.557712 8.251467 9.515100 10.327073 7.223469 10.293021 9.969691 9.846407 3.508328 5.844189 6.701248 5.423844 5.504249 6.798633 5.786102 5.510004 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1.089796 2.828578 2.866322 3.395867 5.690332 5.578567 7.693704 8.210448 6.675071 8.403040 7.912487 8.827838 6.988684 3.871459 5.149128 5.382529 7.481659 8.081707 8.711460 6.248566 6.348086 7.750087 1.789664 1.767103 0.000000 5.328111 6.119998 3.735597 8.719200 8.195991 7.297905 9.112160 9.815174 8.840889 6.126940 9.307452 4.249828 10.217018 9.295794 4.483520 2.903999 2.146766 3.321378 3.211485 1.096278 2.096209 3.197114 7.997360 7.316870 9.249273 10.124207 8.511744 9.995395 9.732384 10.763407 9.161899 4.641962 5.208034 5.114253 9.939770 10.403383 11.209743 8.806854 8.973344 10.351765 3.815120 4.079694 2.632581 0.000000 5.493315 6.827477 2.525586 9.099289 8.769008 7.648331 9.582733 9.999339 9.388568 6.579122 10.019710 4.444544 10.856813 10.245114 4.093674 3.402038 2.117775 2.616009 4.245231 1.095063 2.099681 3.205187 8.764984 7.465828 9.566700 10.648136 9.137080 10.037695 9.834376 11.025523 9.522573 5.066843 4.615095 4.713637 10.639878 10.872060 11.901849 9.811934 10.007949 11.329250 5.014035 4.928789 3.918622 1.759416 0.000000 6.378020 7.650558 5.971087 9.111758 8.275974 7.606131 10.100748 9.822559 8.212707 7.149667 8.450912 6.196812 8.755272 8.819307 6.482337 4.928848 4.536124 5.576753 4.740345 3.726414 2.264492 1.062518 8.423467 7.167153 10.440036 11.014584 9.810432 10.216587 9.297775 10.725554 8.215205 7.051089 6.527756 7.504866 8.212960 8.718831 9.807280 8.829045 8.290692 9.867729 5.766343 4.618625 4.113589 4.217598 4.224194 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:.6313,-1.0729,-.3063;-.5424,-1.1363,1.6295;5.2259,-1.3645,-.8987;-2.9724,-1.6939,-.2948;-2.9575,-.2411,.1123;-1.6855,-.8789,-.4683;-3.0676,-2.7385,.8019;-3.6665,-2.1139,-1.5785;-3.645,.8326,-.6349;-.5179,-1.046,.4214;-4.2493,1.9137,-.1203;1.8849,-1.215,.4111;-4.9106,2.93,-1.0175;-4.3413,2.2332,1.3497;2.8958,-1.964,-.4569;2.5116,.1415,.6759;3.7752,.1958,.2167;4.1379,-1.0761,-.4468;1.7433,1.206,1.3796;4.7679,1.3283,.3191;4.3586,2.5256,-.4131;4.0094,3.507,-1.0128;-2.8823,-.1036,1.1845;-1.4296,-.6226,-1.4889;-2.6168,-3.6815,.4754;-4.1207,-2.9325,1.0286;-2.5682,-2.4222,1.7167;-3.2731,-3.0758,-1.9206;-3.5354,-1.3942,-2.3877;-4.7407,-2.2313,-1.4046;-3.6506,.7263,-1.7166;1.6763,-1.7214,1.356;2.5291,-2.0461,-1.4827;3.1333,-2.9677,-.1017;-4.4645,3.9218,-.8768;-4.8251,2.6649,-2.0734;-5.9754,3.0293,-.7751;-3.8527,1.4991,1.9894;-3.8912,3.2116,1.5547;-5.391,2.3027,1.658;1.3146,.8168,2.3074;.8991,1.5247,.7584;2.3556,2.0829,1.5889;4.932,1.5874,1.3716;5.7256,.9689,-.0717;3.7085,4.3739,-1.5484; 0.4165118 0.1341192 0.1125255 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= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369174139069 -964.369174139007 0.000000000062 -964.369174139 2 9.601671874625e+02 -5.725082754285e+03 2.060275283835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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. PT434.400S Fri Sep 6 08:22:56 2024 -19.17847 -19.11947 -19.11636 -10.31273 -10.26450 -10.25317 -10.21541 -10.20997 -10.20937 -10.19847 -10.19783 -10.19510 -10.18883 -10.18647 -10.18270 -10.18101 -10.17377 -10.17319 -10.17126 -10.17040 -10.16651 -10.16563 -1.11724 -1.05007 -1.03276 -0.89537 -0.88032 -0.81846 -0.80971 -0.77016 -0.75441 -0.74273 -0.72114 -0.70398 -0.70068 -0.69365 -0.68359 -0.63886 -0.58700 -0.57419 -0.56499 -0.54964 -0.54697 -0.52856 -0.50698 -0.49423 -0.48666 -0.48152 -0.47838 -0.47290 -0.46289 -0.46129 -0.44587 -0.44234 -0.43859 -0.43184 -0.42880 -0.42441 -0.41510 -0.41047 -0.40963 -0.40180 -0.39942 -0.39383 -0.39315 -0.38507 -0.38122 -0.37873 -0.37536 -0.36587 -0.36381 -0.33961 -0.33047 -0.31771 -0.29843 -0.29166 -0.28658 -0.28162 -0.27335 -0.25822 -0.23665 -0.06342 -0.02100 -0.00787 0.00033 0.00621 0.00701 0.01158 0.01614 0.01811 0.02213 0.02593 0.02809 0.03247 0.03387 0.03505 0.04062 0.04335 0.04493 0.04899 0.05028 0.05268 0.05769 0.06126 0.06286 0.06767 0.06903 0.07017 0.07335 0.07785 0.08264 0.08677 0.08817 0.08979 0.09446 0.09761 0.10006 0.10392 0.10466 0.11038 0.11353 0.11451 0.11878 0.12192 0.12592 0.13136 0.13265 0.13338 0.13591 0.13922 0.14267 0.14344 0.14976 0.15328 0.15474 0.15954 0.16195 0.16745 0.17019 0.17118 0.17246 0.17341 0.17856 0.18173 0.18334 0.18590 0.18949 0.19090 0.19266 0.19383 0.19926 0.20016 0.20529 0.20568 0.20985 0.21075 0.21532 0.21646 0.21812 0.21987 0.22386 0.22701 0.23001 0.23077 0.23232 0.23652 0.23818 0.24212 0.24359 0.24551 0.24742 0.25194 0.25329 0.25757 0.26020 0.26280 0.26656 0.26972 0.27394 0.27505 0.27684 0.28388 0.28432 0.28617 0.28906 0.29458 0.29844 0.30076 0.30353 0.30448 0.30932 0.31633 0.31963 0.32339 0.32538 0.32993 0.33740 0.34448 0.34628 0.35314 0.35594 0.36202 0.36389 0.36942 0.37080 0.38043 0.38238 0.38785 0.39525 0.39991 0.40315 0.41397 0.42384 0.42678 0.42974 0.43199 0.44120 0.44645 0.44932 0.46089 0.46767 0.47408 0.47808 0.48257 0.48739 0.50005 0.50539 0.51336 0.51864 0.52199 0.53082 0.53806 0.54409 0.55170 0.55771 0.55863 0.57239 0.57549 0.57732 0.57913 0.59072 0.59496 0.60179 0.60562 0.60904 0.61269 0.61828 0.62265 0.62642 0.62955 0.63409 0.63771 0.64765 0.64883 0.65183 0.65495 0.65693 0.66157 0.66431 0.66939 0.67292 0.67872 0.68209 0.68447 0.68916 0.69097 0.69431 0.70191 0.70573 0.70992 0.71128 0.71773 0.72266 0.72423 0.73019 0.73159 0.73442 0.73712 0.74039 0.74718 0.74780 0.75582 0.75808 0.76571 0.77443 0.77501 0.78010 0.78216 0.79210 0.80785 0.81475 0.82615 0.83088 0.83516 0.84719 0.85138 0.85905 0.87957 0.89039 0.90130 0.90593 0.91646 0.92818 0.93201 0.93763 0.95307 0.96488 0.97475 0.98662 0.99603 1.00451 1.01549 1.01977 1.03377 1.03955 1.05263 1.06360 1.07479 1.08079 1.08627 1.09593 1.10066 1.13057 1.14394 1.14895 1.15406 1.17549 1.17639 1.19251 1.20741 1.22034 1.22106 1.23016 1.24043 1.25024 1.26263 1.27392 1.27628 1.28516 1.29924 1.30409 1.31999 1.32483 1.34290 1.35275 1.35830 1.37046 1.37317 1.37815 1.39697 1.39875 1.40980 1.41412 1.42731 1.43970 1.44666 1.45054 1.45550 1.45825 1.46122 1.46835 1.48607 1.49165 1.49470 1.49958 1.50744 1.51298 1.51884 1.53868 1.54212 1.54891 1.55364 1.56263 1.57325 1.57810 1.58137 1.59081 1.59458 1.59971 1.60413 1.60569 1.61247 1.61807 1.62450 1.63440 1.64672 1.65181 1.65495 1.65709 1.66231 1.67278 1.68297 1.68464 1.68910 1.69618 1.70598 1.70859 1.71252 1.72357 1.72443 1.73564 1.73824 1.74194 1.74768 1.75268 1.76730 1.77182 1.78520 1.79247 1.79637 1.82147 1.82631 1.83556 1.84521 1.85175 1.86335 1.86527 1.87489 1.88757 1.89121 1.89328 1.90007 1.90575 1.91552 1.95095 1.95610 1.96472 1.98318 1.98912 1.99806 1.99863 2.01860 2.02792 2.03280 2.05048 2.05144 2.05683 2.06945 2.08428 2.08628 2.09841 2.10539 2.10943 2.12901 2.13441 2.14032 2.15515 2.16830 2.17648 2.18037 2.20626 2.21211 2.23312 2.23639 2.24706 2.27548 2.30109 2.31102 2.31845 2.32933 2.33606 2.35428 2.37049 2.38116 2.40129 2.41910 2.42922 2.44051 2.45911 2.46222 2.47198 2.47453 2.48248 2.48971 2.49631 2.50659 2.51096 2.51978 2.53159 2.53635 2.53926 2.54435 2.55165 2.55698 2.55897 2.57324 2.58420 2.59468 2.60043 2.60707 2.61753 2.61901 2.62627 2.63117 2.64286 2.64802 2.65615 2.66283 2.68203 2.68472 2.68671 2.70108 2.71421 2.72023 2.72647 2.73822 2.74403 2.76564 2.77816 2.77948 2.78809 2.80893 2.82455 2.83327 2.84695 2.85039 2.86664 2.87075 2.87678 2.87982 2.88753 2.89277 2.89944 2.90546 2.91249 2.93180 2.94219 2.94562 2.95995 2.98051 2.99840 3.01495 3.02583 3.03371 3.03897 3.04421 3.06600 3.08010 3.08165 3.09506 3.11117 3.11886 3.14132 3.15407 3.16439 3.18533 3.20383 3.21151 3.22725 3.25250 3.25867 3.28010 3.29974 3.32928 3.35592 3.37047 3.37065 3.38240 3.44876 3.48625 3.52441 3.55871 3.57971 3.62025 3.64484 3.67045 3.69184 3.70023 3.74714 3.75507 3.78752 3.79604 3.81136 3.81344 3.82188 3.82818 3.83359 3.84159 3.84267 3.86598 3.87407 3.91733 4.03255 4.08355 4.13878 4.14783 4.16276 4.21782 4.26195 4.26955 4.29816 4.39069 4.39976 4.51832 4.56265 4.58782 5.07862 5.10184 5.13883 5.22668 5.30287 5.39428 5.66119 5.74809 5.90681 23.55497 23.64107 23.68734 23.79781 23.82068 23.85689 23.87830 23.88554 23.89640 23.92867 23.94250 23.96157 23.98095 23.98456 23.98568 24.01613 24.20239 24.24310 25.13750 49.92653 50.02817 50.03407 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 0.182297 -0.211855 -0.292581 0.298614 0.685706 -0.004456 -0.535290 -0.517333 -0.214939 -0.717656 0.148725 -0.607253 -0.606256 -0.762611 -0.595970 0.503649 0.625742 0.089608 -0.648917 -0.494582 0.840267 -0.973078 0.139918 0.157160 0.140321 0.144120 0.166232 0.150010 0.127729 0.149194 0.092353 0.211237 0.208824 0.192241 0.144224 0.135138 0.146199 0.137804 0.147998 0.150181 0.187313 0.183670 0.166164 0.185520 0.193215 0.151405 -0.00000 -4.1266 1.1091 0.5938 4.3141 -149.8338 -128.0596 -134.7323 3.3588 12.0425 0.2872 -12.2919 9.4823 2.8096 3.3588 12.0425 0.2872 -172.7359 -4.5854 -4.9827 -17.2757 36.3405 60.9949 -2.8331 5.7842 -8.5928 -15.5600 -10611.6958 -2749.6849 -863.5084 119.7069 277.7611 -36.8470 -71.8328 15.6842 7.5680 -2166.1091 -1785.3624 -611.6950 -39.5891 -22.4373 3.8789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3691741 RMSD=4.231e-09 Dipole=-1.6150741,0.4832464,0.1970524 Quadrupole=-9.0522276,6.9283431,2.1238845,3.4591873,8.7144408,-0.3134025 PG=C01 [X(C19H24O3)] 0 0.4896180848 -1.0853103228 -0.2243693716 0 -0.6867046936 -0.9830346035 1.7081389955 0 5.0782763531 -1.5073826328 -0.783263359 0 -3.1253310118 -1.6351021954 -0.1751744541 0 -3.0829399598 -0.1567513538 0.1234474454 0 -1.8228983017 -0.8597552178 -0.4054783762 0 -3.2413707692 -2.5937373516 0.9955971612 0 -3.8262183241 -2.1356199159 -1.4258889806 0 -3.7491155839 0.8717195479 -0.7026434772 0 -0.6594324075 -0.9828675438 0.4967246438 0 -4.3330157235 1.9991950658 -0.270702179 0 1.7396497754 -1.1978012108 0.5043750169 0 -4.9739767513 2.9587734635 -1.2420865844 0 -4.4201216307 2.4282552329 1.1714546838 0 2.7368102508 -2.0280844483 -0.3035550831 0 2.3919954826 0.1623449299 0.6696312368 0 3.6568499817 0.1584837147 0.2104652998 0 3.9957004426 -1.165668002 -0.3563885114 0 1.6436229283 1.2904433286 1.2909699284 0 4.6709352623 1.2762900001 0.2311652247 0 4.2852638296 2.4237802146 -0.5884794582 0 3.9554090705 3.3646078794 -1.2599211178 0 -3.0059948841 0.0582794904 1.1827751553 0 -1.561216859 -0.6846304483 -1.4417066025 0 -2.8084379461 -3.5667297556 0.7407055191 0 -4.298235402 -2.7503860009 1.233602906 0 -2.7368438304 -2.2202076134 1.8855532183 0 -3.4510082089 -3.1274899681 -1.6950066195 0 -3.680670497 -1.4803334194 -2.2857401551 0 -4.9026134017 -2.2193419179 -1.246130479 0 -3.7558635186 0.6858043634 -1.7734801804 0 1.5206783805 -1.6289025503 1.4836957998 0 2.3694685709 -2.1788463774 -1.3213499147 0 2.9546804523 -3.0071347274 0.125334817 0 -4.509083889 3.9495866188 -1.174047409 0 -4.8926839284 2.614698867 -2.2752917047 0 -6.0368640401 3.0959522408 -1.0100433527 0 -3.9462178039 1.734237636 1.864771133 0 -3.9515704521 3.4103310805 1.3045738393 0 -5.468598484 2.5403382928 1.4714517486 0 1.2068097792 0.9791495793 2.2440112633 0 0.8062971364 1.578265779 0.6459654105 0 2.2724858469 2.1685603954 1.4362155212 0 4.8390958794 1.609423281 1.2619754002 0 5.6219634356 0.8708613641 -0.1298541445 0 3.671595801 4.1950999891 -1.858817916 Gaussian 16 6-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:.4896,-1.0853,-.2244;-.6867,-.983,1.7081;5.0783,-1.5074,-.7833;-3.1253,-1.6351,-.1752;-3.0829,-.1568,.1234;-1.8229,-.8598,-.4055;-3.2414,-2.5937,.9956;-3.8262,-2.1356,-1.4259;-3.7491,.8717,-.7026;-.6594,-.9829,.4967;-4.333,1.9992,-.2707;1.7396,-1.1978,.5044;-4.974,2.9588,-1.2421;-4.4201,2.4283,1.1715;2.7368,-2.0281,-.3036;2.392,.1623,.6696;3.6568,.1585,.2105;3.9957,-1.1657,-.3564;1.6436,1.2904,1.291;4.6709,1.2763,.2312;4.2853,2.4238,-.5885;3.9554,3.3646,-1.2599;-3.006,.0583,1.1828;-1.5612,-.6846,-1.4417;-2.8084,-3.5667,.7407;-4.2982,-2.7504,1.2336;-2.7368,-2.2202,1.8856;-3.451,-3.1275,-1.695;-3.6807,-1.4803,-2.2857;-4.9026,-2.2193,-1.2461;-3.7559,.6858,-1.7735;1.5207,-1.6289,1.4837;2.3695,-2.1788,-1.3214;2.9547,-3.0071,.1253;-4.5091,3.9496,-1.174;-4.8927,2.6147,-2.2753;-6.0369,3.096,-1.01;-3.9462,1.7342,1.8648;-3.9516,3.4103,1.3046;-5.4686,2.5403,1.4715;1.2068,.9791,2.244;.8063,1.5783,.646;2.2725,2.1686,1.4362;4.8391,1.6094,1.262;5.622,.8709,-.1299;3.6716,4.1951,-1.8588; 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 CONF9 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 1740.3168272259 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 -0.0457183778 0.000000 2.264682 0.000000 4.641798 6.302145 0.000000 3.656849 3.149438 8.227105 0.000000 3.707610 2.989303 8.321766 1.508805 0.000000 2.330538 2.402813 6.941783 1.533145 1.536776 0.000000 4.205229 3.102966 8.576773 1.517614 2.593192 2.642304 0.000000 4.601439 4.583354 8.949730 1.518568 2.620845 2.585026 2.532886 0.000000 4.693141 4.316288 9.142728 2.636567 1.477826 2.607034 3.892456 3.094046 0.000000 1.360437 1.211721 5.902100 2.637710 2.587507 1.477423 3.083858 3.879925 3.797910 0.000000 5.724868 5.109314 10.056402 3.830893 2.523123 3.806895 4.887763 4.322961 1.341161 4.793418 0.000000 1.451310 2.717051 3.591696 4.931638 4.948360 3.692405 5.196201 5.965259 5.988853 2.408703 6.906432 0.000000 6.873226 6.528582 11.009308 5.065519 3.891940 5.020993 6.232137 5.225321 2.479330 6.097154 1.508380 8.087028 0.000000 6.196694 5.085600 10.465645 4.472222 3.093321 4.476974 5.161472 5.284683 2.526914 5.121894 1.507148 7.178862 2.532466 0.000000 2.438230 4.106032 2.446163 5.876701 6.128108 4.708113 6.143811 6.659170 7.115853 3.642443 8.136492 1.528545 9.230700 8.558989 0.000000 2.444365 3.445111 3.480661 5.863907 5.511357 4.468319 6.279893 6.952556 6.332424 3.263835 7.034488 1.517518 8.107541 7.196604 2.421563 0.000000 3.430374 4.734190 2.404799 7.025927 6.747719 5.607481 7.468373 7.996054 7.496052 4.473804 8.213263 2.366759 9.189271 8.444693 2.427297 1.345624 0.000000 3.509487 5.120600 1.212832 7.138788 7.166262 5.826842 7.499496 7.954059 8.015798 4.736188 8.910175 2.414894 9.912143 9.277750 1.526879 2.321251 1.479703 0.000000 3.045026 3.282249 4.891535 5.783711 5.079161 4.417925 6.247981 7.002742 5.764673 3.332091 6.217826 2.611382 7.279583 6.170729 3.840598 1.489540 2.549884 3.778696 0.000000 4.823700 5.999192 2.990623 8.332052 7.885924 6.865703 8.841157 9.305298 8.481328 5.795441 9.046856 3.845544 9.900785 9.211866 3.865961 2.574236 1.509400 2.600831 3.207492 0.000000 5.182009 6.449908 4.015078 8.459448 7.839414 6.937200 9.183409 9.342672 8.183714 6.101880 8.634581 4.559642 9.297686 8.881505 4.722075 3.206462 2.482898 3.608580 3.434392 1.461949 0.000000 5.734618 7.018589 5.022382 8.735597 7.990747 7.208617 9.611601 9.530676 8.116942 6.578990 8.458185 5.370094 8.938621 8.771423 5.610771 4.052397 3.539831 4.619675 4.019149 2.663905 1.201996 0.000000 3.937914 2.596045 8.465934 2.173893 1.083667 2.182900 2.669013 3.505865 2.183739 2.657256 2.764188 4.955715 4.262132 2.759831 6.288235 5.423324 6.734161 7.272607 4.811328 7.830988 7.867362 8.084536 0.000000 2.418342 3.282582 6.722599 2.225748 2.245886 1.083012 3.522507 2.689954 2.784841 2.158628 4.032002 3.866044 4.996116 4.969105 4.644706 4.561031 5.537936 5.682310 4.651821 6.744140 6.676193 6.845622 3.086617 0.000000 4.238630 3.480397 8.292385 2.161121 3.476250 3.100441 1.095041 2.788922 4.761088 3.369584 5.858908 5.133496 7.155642 6.222774 5.848734 6.399653 7.480529 7.298288 6.611790 8.924993 9.379421 9.889165 3.657205 3.824262 0.000000 5.274628 4.048687 9.671183 2.145744 3.071861 3.519711 1.094600 2.770133 4.143698 4.111934 4.982235 6.276811 6.259406 5.180448 7.237157 7.318556 8.531806 8.592367 7.185908 9.882562 10.186679 10.570405 3.092098 4.349241 1.768859 0.000000 4.018684 2.401071 8.288957 2.177124 2.735443 2.816905 1.089079 3.487053 4.157339 2.788457 5.000056 4.794994 6.450484 4.995154 5.898304 5.784463 7.024487 7.173947 5.645059 8.356895 8.774819 9.266629 2.399551 3.848474 1.768876 1.773153 0.000000 4.675661 4.880724 8.729531 2.154803 3.502504 3.075101 2.751034 1.094081 4.131262 4.146804 5.393466 5.958516 6.290244 6.326301 6.436919 7.110219 8.059162 7.816272 7.374921 9.437658 9.585975 9.858583 4.316108 3.098876 2.557053 3.071930 3.762127 0.000000 4.668683 5.016195 8.886918 2.187885 2.813065 2.715109 3.492825 1.090838 2.836024 4.137325 4.073457 6.102822 4.739992 5.270299 6.738928 6.950531 7.921867 7.921369 6.986999 9.147847 9.032104 9.101399 3.853974 2.416117 3.777991 3.792123 4.340266 1.764890 0.000000 5.604122 5.294341 10.016950 2.155694 3.072659 3.469844 2.815181 1.094508 3.343740 4.750894 4.367145 6.944600 5.178609 5.260958 7.699729 7.909102 9.002230 9.004547 7.849120 10.298285 10.315434 10.471163 3.832010 3.682190 3.185678 2.606983 3.807624 1.770136 1.766371 0.000000 4.853937 4.932183 9.156016 2.887691 2.181985 2.827815 4.322949 2.843625 1.086877 4.186428 2.077605 6.239973 2.632977 3.485687 7.188928 6.636187 7.691712 8.094618 6.237860 8.682063 8.311710 8.179453 3.113766 2.608570 5.030188 4.598274 4.782450 3.826266 2.227154 3.167492 0.000000 2.067865 2.310857 4.220234 4.933284 5.021036 3.916640 4.883263 6.108335 6.229279 2.478781 7.106809 1.092184 8.405784 7.200773 2.198315 2.151851 3.062531 3.118691 2.928283 4.464649 5.325512 6.196006 4.840238 4.352896 4.800881 5.931276 4.317132 6.088315 6.425321 7.004231 6.618834 0.000000 2.435780 4.466314 2.842189 5.639344 5.992084 4.489406 6.084562 6.196720 6.864825 3.729611 7.967634 2.166193 8.962567 8.575430 1.092509 3.073384 3.076836 2.145300 4.403071 4.432270 5.039002 5.766183 6.338058 4.206834 5.743606 7.163290 6.029956 5.909103 6.166210 7.272584 6.777193 2.981806 0.000000 3.145192 4.456673 2.753991 6.240138 6.676642 5.264813 6.270511 7.010451 7.789219 4.159014 8.850463 2.212162 10.016262 9.220929 1.090850 3.264732 3.243675 2.169511 4.641848 4.615675 5.636916 6.596931 6.785617 5.314412 5.822831 7.341592 6.009249 6.660404 7.223039 8.014899 7.891432 2.408533 1.766757 0.000000 7.158149 6.873742 11.038510 5.839629 4.536451 5.562019 7.009247 6.128578 3.205158 6.476141 2.156632 8.267973 1.096570 2.797096 9.433626 8.085001 9.108886 9.958200 7.141649 9.664051 8.944916 8.485117 4.791259 5.498866 7.940623 7.122561 7.111143 7.174673 5.604120 6.181888 3.402783 8.633723 9.213787 10.285531 0.000000 6.845840 6.819213 10.892096 5.059134 4.087794 4.999162 6.368152 4.942101 2.611312 6.208621 2.170358 8.139383 1.092020 3.483983 9.146167 8.231231 9.236152 9.847677 7.562750 9.976797 9.333623 8.937678 4.696073 4.762259 7.186820 6.438155 6.733246 5.948772 4.270641 4.942390 2.294517 8.559752 8.753682 9.947319 1.772516 0.000000 7.790713 7.256091 12.032808 5.617553 4.537681 5.811250 6.649056 5.694667 3.205542 6.915482 2.156989 9.011323 1.096536 2.796178 10.184902 9.081466 10.202277 10.919754 8.218540 10.932005 10.352577 9.999007 4.818929 5.874569 7.607837 6.498958 6.894648 6.773999 5.302965 5.440093 3.405086 9.255238 9.929091 10.926327 1.757755 1.772458 0.000000 5.656059 4.246472 9.947949 4.023392 2.711696 4.048619 4.470307 5.081205 2.715585 4.478523 2.186335 6.540384 3.494044 1.089465 7.969917 6.638686 7.938915 8.741686 5.636712 8.782580 8.616913 8.652024 2.039111 4.740459 5.536996 4.542482 4.135294 6.045961 5.256494 5.120859 3.791084 6.429843 8.084027 8.551529 3.802500 4.337180 3.806524 0.000000 6.501739 5.488522 10.491954 5.322473 3.856638 5.068448 6.053816 6.182937 3.242600 5.548963 2.149023 7.366491 2.781133 1.096236 8.769087 7.154956 8.346235 9.319747 5.983335 8.947287 8.508958 8.312584 3.484996 5.479467 7.092537 6.170871 5.789306 7.210489 6.073083 6.253303 4.115308 7.441201 8.836850 9.501093 2.597149 3.786048 3.131252 1.767240 0.000000 7.177847 5.944467 11.519738 5.063258 3.844837 5.326784 5.616557 5.740782 3.235367 6.040791 2.148833 8.177271 2.789808 1.096296 9.557712 8.251467 9.515100 10.327073 7.223469 10.293021 9.969691 9.846407 3.508328 5.844189 6.701248 5.423844 5.504249 6.798633 5.786102 5.510004 4.111246 8.138348 9.565863 10.175368 3.147271 3.791476 2.605657 1.766958 1.756733 0.000000 3.296856 2.778979 5.507766 5.608406 4.918233 4.424986 5.840408 6.964290 5.766759 3.222636 6.168788 2.837141 7.367083 5.908692 4.227819 2.133192 3.288084 4.374955 1.093617 4.017463 4.425702 5.052005 4.440940 4.900475 6.248773 6.725763 5.090853 7.353613 7.103180 7.728938 6.391746 2.734690 4.902705 4.840899 7.292329 7.765497 8.218305 5.221846 5.779453 6.898930 0.000000 2.820001 3.149211 5.460195 5.143705 4.290626 3.736596 5.823355 6.288539 4.803097 2.954664 5.237366 2.932191 6.235552 5.321097 4.199313 2.125989 3.214202 4.325064 1.095439 3.898548 3.787078 4.091495 4.139093 3.883838 6.288582 6.718541 5.340302 6.763796 6.171127 7.112912 5.240564 3.390879 4.519925 5.090433 6.098269 6.487397 7.202402 4.908789 5.140772 6.401666 1.753026 0.000000 4.064952 4.331663 5.129435 6.797121 5.984231 5.416152 7.299057 7.994486 6.520445 4.405711 6.824581 3.533360 7.765884 6.702875 4.566643 2.151008 2.731178 4.159324 1.089796 2.828578 2.866322 3.395867 5.690332 5.578567 7.693704 8.210448 6.675071 8.403040 7.912487 8.827838 6.988684 3.871459 5.149128 5.382529 7.481659 8.081707 8.711460 6.248566 6.348086 7.750087 1.789664 1.767103 0.000000 5.328111 6.119998 3.735597 8.719200 8.195991 7.297905 9.112160 9.815174 8.840889 6.126940 9.307452 4.249828 10.217018 9.295794 4.483520 2.903999 2.146766 3.321378 3.211485 1.096278 2.096209 3.197114 7.997360 7.316870 9.249273 10.124207 8.511744 9.995395 9.732384 10.763407 9.161899 4.641962 5.208034 5.114253 9.939770 10.403383 11.209743 8.806854 8.973344 10.351765 3.815120 4.079694 2.632581 0.000000 5.493315 6.827477 2.525586 9.099289 8.769008 7.648331 9.582733 9.999339 9.388568 6.579122 10.019710 4.444544 10.856813 10.245114 4.093674 3.402038 2.117775 2.616009 4.245231 1.095063 2.099681 3.205187 8.764984 7.465828 9.566700 10.648136 9.137080 10.037695 9.834376 11.025523 9.522573 5.066843 4.615095 4.713637 10.639878 10.872060 11.901849 9.811934 10.007949 11.329250 5.014035 4.928789 3.918622 1.759416 0.000000 6.378020 7.650558 5.971087 9.111758 8.275974 7.606131 10.100748 9.822559 8.212707 7.149667 8.450912 6.196812 8.755272 8.819307 6.482337 4.928848 4.536124 5.576753 4.740345 3.726414 2.264492 1.062518 8.423467 7.167153 10.440036 11.014584 9.810432 10.216587 9.297775 10.725554 8.215205 7.051089 6.527756 7.504866 8.212960 8.718831 9.807280 8.829045 8.290692 9.867729 5.766343 4.618625 4.113589 4.217598 4.224194 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:.6313,-1.0729,-.3063;-.5424,-1.1363,1.6295;5.2259,-1.3645,-.8987;-2.9724,-1.6939,-.2948;-2.9575,-.2411,.1123;-1.6855,-.8789,-.4683;-3.0676,-2.7385,.8019;-3.6665,-2.1139,-1.5785;-3.645,.8326,-.6349;-.5179,-1.046,.4214;-4.2493,1.9137,-.1203;1.8849,-1.215,.4111;-4.9106,2.93,-1.0175;-4.3413,2.2332,1.3497;2.8958,-1.964,-.4569;2.5116,.1415,.6759;3.7752,.1958,.2167;4.1379,-1.0761,-.4468;1.7433,1.206,1.3796;4.7679,1.3283,.3191;4.3586,2.5256,-.4131;4.0094,3.507,-1.0128;-2.8823,-.1036,1.1845;-1.4296,-.6226,-1.4889;-2.6168,-3.6815,.4754;-4.1207,-2.9325,1.0286;-2.5682,-2.4222,1.7167;-3.2731,-3.0758,-1.9206;-3.5354,-1.3942,-2.3877;-4.7407,-2.2313,-1.4046;-3.6506,.7263,-1.7166;1.6763,-1.7214,1.356;2.5291,-2.0461,-1.4827;3.1333,-2.9677,-.1017;-4.4645,3.9218,-.8768;-4.8251,2.6649,-2.0734;-5.9754,3.0293,-.7751;-3.8527,1.4991,1.9894;-3.8912,3.2116,1.5547;-5.391,2.3027,1.658;1.3146,.8168,2.3074;.8991,1.5247,.7584;2.3556,2.0829,1.5889;4.932,1.5874,1.3716;5.7256,.9689,-.0717;3.7085,4.3739,-1.5484; 0.4165118 0.1341192 0.1125255 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= 1.66D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 6.60D-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= 646 643 645 646 646 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.369174139069 -964.369174139032 0.000000000037 -964.369174139 2 9.601671874625e+02 -5.725082754285e+03 2.060275283835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323763194 LenY= 11323340044 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 3.8675 320.58 0.0005 0.000 79 82 -0.12374 80 82 0.67959 -964.227045428 2 Singlet-A 4.2999 288.34 0.0175 0.000 81 82 0.70544 3 Singlet-A 5.0966 243.27 0.0366 0.000 76 82 0.13910 77 82 -0.27200 78 82 0.34104 79 82 0.51863 80 82 0.11002 4 Singlet-A 5.2003 238.42 0.0154 0.000 76 82 -0.10835 77 82 0.40080 78 82 0.54552 80 82 -0.10124 5 Singlet-A 5.2421 236.52 0.1764 0.000 77 82 0.15461 81 83 0.65775 81 84 0.10867 81 87 -0.12488 6 Singlet-A 5.3862 230.19 0.0252 0.000 75 82 -0.22595 75 83 -0.12358 76 82 0.30522 77 82 0.40935 78 82 -0.21158 79 82 0.27076 81 83 -0.12245 7 Singlet-A 5.5133 224.88 0.0210 0.000 81 83 -0.10283 81 84 0.63547 81 85 0.25715 8 Singlet-A 5.7287 216.43 0.2944 0.000 74 82 0.14406 76 82 0.55618 77 82 -0.14945 78 82 0.15666 79 82 -0.30008 9 Singlet-A 5.7520 215.55 0.0375 0.000 74 82 0.10985 75 82 0.33956 75 83 0.27583 76 82 0.16160 76 83 -0.21149 77 82 0.17187 77 83 -0.25499 78 83 0.14007 79 82 0.14083 79 83 -0.20333 10 Singlet-A 5.8646 211.41 0.0122 0.000 75 82 0.55970 75 83 -0.16027 76 83 0.15937 77 83 0.17945 78 83 -0.10780 79 83 0.18513 80 83 -0.17246 PT14325.300S Fri Sep 6 09:21:21 2024 -19.17847 -19.11947 -19.11636 -10.31273 -10.26450 -10.25317 -10.21541 -10.20997 -10.20937 -10.19847 -10.19783 -10.19510 -10.18883 -10.18647 -10.18270 -10.18101 -10.17377 -10.17319 -10.17126 -10.17040 -10.16651 -10.16563 -1.11724 -1.05007 -1.03276 -0.89537 -0.88032 -0.81846 -0.80971 -0.77016 -0.75441 -0.74273 -0.72114 -0.70398 -0.70068 -0.69365 -0.68359 -0.63886 -0.58700 -0.57419 -0.56499 -0.54964 -0.54697 -0.52856 -0.50698 -0.49423 -0.48666 -0.48152 -0.47838 -0.47290 -0.46289 -0.46129 -0.44587 -0.44234 -0.43859 -0.43184 -0.42880 -0.42441 -0.41510 -0.41047 -0.40963 -0.40180 -0.39942 -0.39383 -0.39315 -0.38507 -0.38122 -0.37873 -0.37536 -0.36587 -0.36381 -0.33961 -0.33047 -0.31771 -0.29843 -0.29166 -0.28658 -0.28162 -0.27335 -0.25822 -0.23665 -0.06342 -0.02100 -0.00787 0.00033 0.00621 0.00701 0.01158 0.01614 0.01811 0.02213 0.02593 0.02809 0.03247 0.03387 0.03505 0.04062 0.04335 0.04493 0.04899 0.05028 0.05268 0.05769 0.06126 0.06286 0.06767 0.06903 0.07017 0.07335 0.07785 0.08264 0.08677 0.08817 0.08979 0.09446 0.09761 0.10006 0.10392 0.10466 0.11038 0.11353 0.11451 0.11878 0.12192 0.12592 0.13136 0.13265 0.13338 0.13591 0.13922 0.14267 0.14344 0.14976 0.15328 0.15474 0.15954 0.16195 0.16745 0.17019 0.17118 0.17246 0.17341 0.17856 0.18173 0.18334 0.18590 0.18949 0.19090 0.19266 0.19383 0.19926 0.20016 0.20529 0.20568 0.20985 0.21075 0.21532 0.21646 0.21812 0.21987 0.22386 0.22701 0.23001 0.23077 0.23232 0.23652 0.23818 0.24212 0.24359 0.24551 0.24742 0.25194 0.25329 0.25757 0.26020 0.26280 0.26656 0.26972 0.27394 0.27505 0.27684 0.28388 0.28432 0.28617 0.28906 0.29458 0.29844 0.30076 0.30353 0.30448 0.30932 0.31633 0.31963 0.32339 0.32538 0.32993 0.33740 0.34448 0.34628 0.35314 0.35594 0.36202 0.36389 0.36942 0.37080 0.38043 0.38238 0.38785 0.39525 0.39991 0.40315 0.41397 0.42384 0.42678 0.42974 0.43199 0.44120 0.44645 0.44932 0.46089 0.46767 0.47408 0.47808 0.48257 0.48739 0.50005 0.50539 0.51336 0.51864 0.52199 0.53082 0.53806 0.54409 0.55170 0.55771 0.55863 0.57239 0.57549 0.57732 0.57913 0.59072 0.59496 0.60179 0.60562 0.60904 0.61269 0.61828 0.62265 0.62642 0.62955 0.63409 0.63771 0.64765 0.64883 0.65183 0.65495 0.65693 0.66157 0.66431 0.66939 0.67292 0.67872 0.68209 0.68447 0.68916 0.69097 0.69431 0.70191 0.70573 0.70992 0.71128 0.71773 0.72266 0.72423 0.73019 0.73159 0.73442 0.73712 0.74039 0.74718 0.74780 0.75582 0.75808 0.76571 0.77443 0.77501 0.78010 0.78216 0.79210 0.80785 0.81475 0.82615 0.83088 0.83516 0.84719 0.85138 0.85905 0.87957 0.89039 0.90130 0.90593 0.91646 0.92818 0.93201 0.93763 0.95307 0.96488 0.97475 0.98662 0.99603 1.00451 1.01549 1.01977 1.03377 1.03955 1.05263 1.06360 1.07479 1.08079 1.08627 1.09593 1.10066 1.13057 1.14394 1.14895 1.15406 1.17549 1.17639 1.19251 1.20741 1.22034 1.22106 1.23016 1.24043 1.25024 1.26263 1.27392 1.27628 1.28516 1.29924 1.30409 1.31999 1.32483 1.34290 1.35275 1.35830 1.37046 1.37317 1.37815 1.39697 1.39875 1.40980 1.41412 1.42731 1.43970 1.44666 1.45054 1.45550 1.45825 1.46122 1.46835 1.48607 1.49165 1.49470 1.49958 1.50744 1.51298 1.51884 1.53868 1.54212 1.54891 1.55364 1.56263 1.57325 1.57810 1.58137 1.59081 1.59458 1.59971 1.60413 1.60569 1.61247 1.61807 1.62450 1.63440 1.64672 1.65181 1.65495 1.65709 1.66231 1.67278 1.68297 1.68464 1.68910 1.69618 1.70598 1.70859 1.71252 1.72357 1.72443 1.73564 1.73824 1.74194 1.74768 1.75268 1.76730 1.77182 1.78520 1.79247 1.79637 1.82147 1.82631 1.83556 1.84521 1.85175 1.86335 1.86527 1.87489 1.88757 1.89121 1.89328 1.90007 1.90575 1.91552 1.95095 1.95610 1.96472 1.98318 1.98912 1.99806 1.99863 2.01860 2.02792 2.03280 2.05048 2.05144 2.05683 2.06945 2.08428 2.08628 2.09841 2.10539 2.10943 2.12901 2.13441 2.14032 2.15515 2.16830 2.17648 2.18037 2.20626 2.21211 2.23312 2.23639 2.24706 2.27548 2.30109 2.31102 2.31845 2.32933 2.33606 2.35428 2.37049 2.38116 2.40129 2.41910 2.42922 2.44051 2.45911 2.46222 2.47198 2.47453 2.48248 2.48971 2.49631 2.50659 2.51096 2.51978 2.53159 2.53635 2.53926 2.54435 2.55165 2.55698 2.55897 2.57324 2.58420 2.59468 2.60043 2.60707 2.61753 2.61901 2.62627 2.63117 2.64286 2.64802 2.65615 2.66283 2.68203 2.68472 2.68671 2.70108 2.71421 2.72023 2.72647 2.73822 2.74403 2.76564 2.77816 2.77948 2.78809 2.80893 2.82455 2.83327 2.84695 2.85039 2.86664 2.87075 2.87678 2.87982 2.88753 2.89277 2.89944 2.90546 2.91249 2.93180 2.94219 2.94562 2.95995 2.98051 2.99840 3.01495 3.02583 3.03371 3.03897 3.04421 3.06600 3.08010 3.08165 3.09506 3.11117 3.11886 3.14132 3.15407 3.16439 3.18533 3.20383 3.21151 3.22725 3.25250 3.25867 3.28010 3.29974 3.32928 3.35592 3.37047 3.37065 3.38240 3.44876 3.48625 3.52441 3.55871 3.57971 3.62025 3.64484 3.67045 3.69184 3.70023 3.74714 3.75507 3.78752 3.79604 3.81136 3.81344 3.82188 3.82818 3.83359 3.84159 3.84267 3.86598 3.87407 3.91733 4.03255 4.08355 4.13878 4.14783 4.16276 4.21782 4.26195 4.26955 4.29816 4.39069 4.39976 4.51832 4.56265 4.58782 5.07862 5.10184 5.13883 5.22668 5.30287 5.39428 5.66119 5.74809 5.90681 23.55497 23.64107 23.68734 23.79781 23.82068 23.85689 23.87830 23.88554 23.89640 23.92867 23.94250 23.96157 23.98095 23.98456 23.98568 24.01613 24.20239 24.24310 25.13750 49.92653 50.02817 50.03407 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 0.182297 -0.211855 -0.292581 0.298614 0.685706 -0.004456 -0.535290 -0.517333 -0.214939 -0.717656 0.148725 -0.607253 -0.606256 -0.762611 -0.595970 0.503649 0.625742 0.089608 -0.648917 -0.494582 0.840267 -0.973078 0.139918 0.157160 0.140321 0.144120 0.166232 0.150010 0.127729 0.149194 0.092353 0.211237 0.208824 0.192241 0.144224 0.135138 0.146199 0.137804 0.147998 0.150181 0.187313 0.183670 0.166164 0.185520 0.193215 0.151405 -0.00000 -4.1266 1.1091 0.5938 4.3141 -149.8338 -128.0596 -134.7323 3.3588 12.0425 0.2872 -12.2919 9.4823 2.8096 3.3588 12.0425 0.2872 -172.7359 -4.5854 -4.9827 -17.2757 36.3405 60.9949 -2.8331 5.7842 -8.5928 -15.5600 -10611.6958 -2749.6849 -863.5084 119.7069 277.7611 -36.8470 -71.8328 15.6842 7.5680 -2166.1091 -1785.3624 -611.6950 -39.5891 -22.4373 3.8789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Prallethrin_RR CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3691741 RMSD=4.234e-09 PG=C01 [X(C19H24O3)] 0 0.4896180848 -1.0853103228 -0.2243693716 0 -0.6867046936 -0.9830346035 1.7081389955 0 5.0782763531 -1.5073826328 -0.783263359 0 -3.1253310118 -1.6351021954 -0.1751744541 0 -3.0829399598 -0.1567513538 0.1234474454 0 -1.8228983017 -0.8597552178 -0.4054783762 0 -3.2413707692 -2.5937373516 0.9955971612 0 -3.8262183241 -2.1356199159 -1.4258889806 0 -3.7491155839 0.8717195479 -0.7026434772 0 -0.6594324075 -0.9828675438 0.4967246438 0 -4.3330157235 1.9991950658 -0.270702179 0 1.7396497754 -1.1978012108 0.5043750169 0 -4.9739767513 2.9587734635 -1.2420865844 0 -4.4201216307 2.4282552329 1.1714546838 0 2.7368102508 -2.0280844483 -0.3035550831 0 2.3919954826 0.1623449299 0.6696312368 0 3.6568499817 0.1584837147 0.2104652998 0 3.9957004426 -1.165668002 -0.3563885114 0 1.6436229283 1.2904433286 1.2909699284 0 4.6709352623 1.2762900001 0.2311652247 0 4.2852638296 2.4237802146 -0.5884794582 0 3.9554090705 3.3646078794 -1.2599211178 0 -3.0059948841 0.0582794904 1.1827751553 0 -1.561216859 -0.6846304483 -1.4417066025 0 -2.8084379461 -3.5667297556 0.7407055191 0 -4.298235402 -2.7503860009 1.233602906 0 -2.7368438304 -2.2202076134 1.8855532183 0 -3.4510082089 -3.1274899681 -1.6950066195 0 -3.680670497 -1.4803334194 -2.2857401551 0 -4.9026134017 -2.2193419179 -1.246130479 0 -3.7558635186 0.6858043634 -1.7734801804 0 1.5206783805 -1.6289025503 1.4836957998 0 2.3694685709 -2.1788463774 -1.3213499147 0 2.9546804523 -3.0071347274 0.125334817 0 -4.509083889 3.9495866188 -1.174047409 0 -4.8926839284 2.614698867 -2.2752917047 0 -6.0368640401 3.0959522408 -1.0100433527 0 -3.9462178039 1.734237636 1.864771133 0 -3.9515704521 3.4103310805 1.3045738393 0 -5.468598484 2.5403382928 1.4714517486 0 1.2068097792 0.9791495793 2.2440112633 0 0.8062971364 1.578265779 0.6459654105 0 2.2724858469 2.1685603954 1.4362155212 0 4.8390958794 1.609423281 1.2619754002 0 5.6219634356 0.8708613641 -0.1298541445 0 3.671595801 4.1950999891 -1.858817916 Gaussian 16 6-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:.4896,-1.0853,-.2244;-.6867,-.983,1.7081;5.0783,-1.5074,-.7833;-3.1253,-1.6351,-.1752;-3.0829,-.1568,.1234;-1.8229,-.8598,-.4055;-3.2414,-2.5937,.9956;-3.8262,-2.1356,-1.4259;-3.7491,.8717,-.7026;-.6594,-.9829,.4967;-4.333,1.9992,-.2707;1.7396,-1.1978,.5044;-4.974,2.9588,-1.2421;-4.4201,2.4283,1.1715;2.7368,-2.0281,-.3036;2.392,.1623,.6696;3.6568,.1585,.2105;3.9957,-1.1657,-.3564;1.6436,1.2904,1.291;4.6709,1.2763,.2312;4.2853,2.4238,-.5885;3.9554,3.3646,-1.2599;-3.006,.0583,1.1828;-1.5612,-.6846,-1.4417;-2.8084,-3.5667,.7407;-4.2982,-2.7504,1.2336;-2.7368,-2.2202,1.8856;-3.451,-3.1275,-1.695;-3.6807,-1.4803,-2.2857;-4.9026,-2.2193,-1.2461;-3.7559,.6858,-1.7735;1.5207,-1.6289,1.4837;2.3695,-2.1788,-1.3214;2.9547,-3.0071,.1253;-4.5091,3.9496,-1.174;-4.8927,2.6147,-2.2753;-6.0369,3.096,-1.01;-3.9462,1.7342,1.8648;-3.9516,3.4103,1.3046;-5.4686,2.5403,1.4715;1.2068,.9791,2.244;.8063,1.5783,.646;2.2725,2.1686,1.4362;4.8391,1.6094,1.262;5.622,.8709,-.1299;3.6716,4.1951,-1.8588; 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 CONF9 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(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1074 A 1074 1540 1206 81 81 1740.3168272259 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 -0.0457183778 0.000000 2.264682 0.000000 4.641798 6.302145 0.000000 3.656849 3.149438 8.227105 0.000000 3.707610 2.989303 8.321766 1.508805 0.000000 2.330538 2.402813 6.941783 1.533145 1.536776 0.000000 4.205229 3.102966 8.576773 1.517614 2.593192 2.642304 0.000000 4.601439 4.583354 8.949730 1.518568 2.620845 2.585026 2.532886 0.000000 4.693141 4.316288 9.142728 2.636567 1.477826 2.607034 3.892456 3.094046 0.000000 1.360437 1.211721 5.902100 2.637710 2.587507 1.477423 3.083858 3.879925 3.797910 0.000000 5.724868 5.109314 10.056402 3.830893 2.523123 3.806895 4.887763 4.322961 1.341161 4.793418 0.000000 1.451310 2.717051 3.591696 4.931638 4.948360 3.692405 5.196201 5.965259 5.988853 2.408703 6.906432 0.000000 6.873226 6.528582 11.009308 5.065519 3.891940 5.020993 6.232137 5.225321 2.479330 6.097154 1.508380 8.087028 0.000000 6.196694 5.085600 10.465645 4.472222 3.093321 4.476974 5.161472 5.284683 2.526914 5.121894 1.507148 7.178862 2.532466 0.000000 2.438230 4.106032 2.446163 5.876701 6.128108 4.708113 6.143811 6.659170 7.115853 3.642443 8.136492 1.528545 9.230700 8.558989 0.000000 2.444365 3.445111 3.480661 5.863907 5.511357 4.468319 6.279893 6.952556 6.332424 3.263835 7.034488 1.517518 8.107541 7.196604 2.421563 0.000000 3.430374 4.734190 2.404799 7.025927 6.747719 5.607481 7.468373 7.996054 7.496052 4.473804 8.213263 2.366759 9.189271 8.444693 2.427297 1.345624 0.000000 3.509487 5.120600 1.212832 7.138788 7.166262 5.826842 7.499496 7.954059 8.015798 4.736188 8.910175 2.414894 9.912143 9.277750 1.526879 2.321251 1.479703 0.000000 3.045026 3.282249 4.891535 5.783711 5.079161 4.417925 6.247981 7.002742 5.764673 3.332091 6.217826 2.611382 7.279583 6.170729 3.840598 1.489540 2.549884 3.778696 0.000000 4.823700 5.999192 2.990623 8.332052 7.885924 6.865703 8.841157 9.305298 8.481328 5.795441 9.046856 3.845544 9.900785 9.211866 3.865961 2.574236 1.509400 2.600831 3.207492 0.000000 5.182009 6.449908 4.015078 8.459448 7.839414 6.937200 9.183409 9.342672 8.183714 6.101880 8.634581 4.559642 9.297686 8.881505 4.722075 3.206462 2.482898 3.608580 3.434392 1.461949 0.000000 5.734618 7.018589 5.022382 8.735597 7.990747 7.208617 9.611601 9.530676 8.116942 6.578990 8.458185 5.370094 8.938621 8.771423 5.610771 4.052397 3.539831 4.619675 4.019149 2.663905 1.201996 0.000000 3.937914 2.596045 8.465934 2.173893 1.083667 2.182900 2.669013 3.505865 2.183739 2.657256 2.764188 4.955715 4.262132 2.759831 6.288235 5.423324 6.734161 7.272607 4.811328 7.830988 7.867362 8.084536 0.000000 2.418342 3.282582 6.722599 2.225748 2.245886 1.083012 3.522507 2.689954 2.784841 2.158628 4.032002 3.866044 4.996116 4.969105 4.644706 4.561031 5.537936 5.682310 4.651821 6.744140 6.676193 6.845622 3.086617 0.000000 4.238630 3.480397 8.292385 2.161121 3.476250 3.100441 1.095041 2.788922 4.761088 3.369584 5.858908 5.133496 7.155642 6.222774 5.848734 6.399653 7.480529 7.298288 6.611790 8.924993 9.379421 9.889165 3.657205 3.824262 0.000000 5.274628 4.048687 9.671183 2.145744 3.071861 3.519711 1.094600 2.770133 4.143698 4.111934 4.982235 6.276811 6.259406 5.180448 7.237157 7.318556 8.531806 8.592367 7.185908 9.882562 10.186679 10.570405 3.092098 4.349241 1.768859 0.000000 4.018684 2.401071 8.288957 2.177124 2.735443 2.816905 1.089079 3.487053 4.157339 2.788457 5.000056 4.794994 6.450484 4.995154 5.898304 5.784463 7.024487 7.173947 5.645059 8.356895 8.774819 9.266629 2.399551 3.848474 1.768876 1.773153 0.000000 4.675661 4.880724 8.729531 2.154803 3.502504 3.075101 2.751034 1.094081 4.131262 4.146804 5.393466 5.958516 6.290244 6.326301 6.436919 7.110219 8.059162 7.816272 7.374921 9.437658 9.585975 9.858583 4.316108 3.098876 2.557053 3.071930 3.762127 0.000000 4.668683 5.016195 8.886918 2.187885 2.813065 2.715109 3.492825 1.090838 2.836024 4.137325 4.073457 6.102822 4.739992 5.270299 6.738928 6.950531 7.921867 7.921369 6.986999 9.147847 9.032104 9.101399 3.853974 2.416117 3.777991 3.792123 4.340266 1.764890 0.000000 5.604122 5.294341 10.016950 2.155694 3.072659 3.469844 2.815181 1.094508 3.343740 4.750894 4.367145 6.944600 5.178609 5.260958 7.699729 7.909102 9.002230 9.004547 7.849120 10.298285 10.315434 10.471163 3.832010 3.682190 3.185678 2.606983 3.807624 1.770136 1.766371 0.000000 4.853937 4.932183 9.156016 2.887691 2.181985 2.827815 4.322949 2.843625 1.086877 4.186428 2.077605 6.239973 2.632977 3.485687 7.188928 6.636187 7.691712 8.094618 6.237860 8.682063 8.311710 8.179453 3.113766 2.608570 5.030188 4.598274 4.782450 3.826266 2.227154 3.167492 0.000000 2.067865 2.310857 4.220234 4.933284 5.021036 3.916640 4.883263 6.108335 6.229279 2.478781 7.106809 1.092184 8.405784 7.200773 2.198315 2.151851 3.062531 3.118691 2.928283 4.464649 5.325512 6.196006 4.840238 4.352896 4.800881 5.931276 4.317132 6.088315 6.425321 7.004231 6.618834 0.000000 2.435780 4.466314 2.842189 5.639344 5.992084 4.489406 6.084562 6.196720 6.864825 3.729611 7.967634 2.166193 8.962567 8.575430 1.092509 3.073384 3.076836 2.145300 4.403071 4.432270 5.039002 5.766183 6.338058 4.206834 5.743606 7.163290 6.029956 5.909103 6.166210 7.272584 6.777193 2.981806 0.000000 3.145192 4.456673 2.753991 6.240138 6.676642 5.264813 6.270511 7.010451 7.789219 4.159014 8.850463 2.212162 10.016262 9.220929 1.090850 3.264732 3.243675 2.169511 4.641848 4.615675 5.636916 6.596931 6.785617 5.314412 5.822831 7.341592 6.009249 6.660404 7.223039 8.014899 7.891432 2.408533 1.766757 0.000000 7.158149 6.873742 11.038510 5.839629 4.536451 5.562019 7.009247 6.128578 3.205158 6.476141 2.156632 8.267973 1.096570 2.797096 9.433626 8.085001 9.108886 9.958200 7.141649 9.664051 8.944916 8.485117 4.791259 5.498866 7.940623 7.122561 7.111143 7.174673 5.604120 6.181888 3.402783 8.633723 9.213787 10.285531 0.000000 6.845840 6.819213 10.892096 5.059134 4.087794 4.999162 6.368152 4.942101 2.611312 6.208621 2.170358 8.139383 1.092020 3.483983 9.146167 8.231231 9.236152 9.847677 7.562750 9.976797 9.333623 8.937678 4.696073 4.762259 7.186820 6.438155 6.733246 5.948772 4.270641 4.942390 2.294517 8.559752 8.753682 9.947319 1.772516 0.000000 7.790713 7.256091 12.032808 5.617553 4.537681 5.811250 6.649056 5.694667 3.205542 6.915482 2.156989 9.011323 1.096536 2.796178 10.184902 9.081466 10.202277 10.919754 8.218540 10.932005 10.352577 9.999007 4.818929 5.874569 7.607837 6.498958 6.894648 6.773999 5.302965 5.440093 3.405086 9.255238 9.929091 10.926327 1.757755 1.772458 0.000000 5.656059 4.246472 9.947949 4.023392 2.711696 4.048619 4.470307 5.081205 2.715585 4.478523 2.186335 6.540384 3.494044 1.089465 7.969917 6.638686 7.938915 8.741686 5.636712 8.782580 8.616913 8.652024 2.039111 4.740459 5.536996 4.542482 4.135294 6.045961 5.256494 5.120859 3.791084 6.429843 8.084027 8.551529 3.802500 4.337180 3.806524 0.000000 6.501739 5.488522 10.491954 5.322473 3.856638 5.068448 6.053816 6.182937 3.242600 5.548963 2.149023 7.366491 2.781133 1.096236 8.769087 7.154956 8.346235 9.319747 5.983335 8.947287 8.508958 8.312584 3.484996 5.479467 7.092537 6.170871 5.789306 7.210489 6.073083 6.253303 4.115308 7.441201 8.836850 9.501093 2.597149 3.786048 3.131252 1.767240 0.000000 7.177847 5.944467 11.519738 5.063258 3.844837 5.326784 5.616557 5.740782 3.235367 6.040791 2.148833 8.177271 2.789808 1.096296 9.557712 8.251467 9.515100 10.327073 7.223469 10.293021 9.969691 9.846407 3.508328 5.844189 6.701248 5.423844 5.504249 6.798633 5.786102 5.510004 4.111246 8.138348 9.565863 10.175368 3.147271 3.791476 2.605657 1.766958 1.756733 0.000000 3.296856 2.778979 5.507766 5.608406 4.918233 4.424986 5.840408 6.964290 5.766759 3.222636 6.168788 2.837141 7.367083 5.908692 4.227819 2.133192 3.288084 4.374955 1.093617 4.017463 4.425702 5.052005 4.440940 4.900475 6.248773 6.725763 5.090853 7.353613 7.103180 7.728938 6.391746 2.734690 4.902705 4.840899 7.292329 7.765497 8.218305 5.221846 5.779453 6.898930 0.000000 2.820001 3.149211 5.460195 5.143705 4.290626 3.736596 5.823355 6.288539 4.803097 2.954664 5.237366 2.932191 6.235552 5.321097 4.199313 2.125989 3.214202 4.325064 1.095439 3.898548 3.787078 4.091495 4.139093 3.883838 6.288582 6.718541 5.340302 6.763796 6.171127 7.112912 5.240564 3.390879 4.519925 5.090433 6.098269 6.487397 7.202402 4.908789 5.140772 6.401666 1.753026 0.000000 4.064952 4.331663 5.129435 6.797121 5.984231 5.416152 7.299057 7.994486 6.520445 4.405711 6.824581 3.533360 7.765884 6.702875 4.566643 2.151008 2.731178 4.159324 1.089796 2.828578 2.866322 3.395867 5.690332 5.578567 7.693704 8.210448 6.675071 8.403040 7.912487 8.827838 6.988684 3.871459 5.149128 5.382529 7.481659 8.081707 8.711460 6.248566 6.348086 7.750087 1.789664 1.767103 0.000000 5.328111 6.119998 3.735597 8.719200 8.195991 7.297905 9.112160 9.815174 8.840889 6.126940 9.307452 4.249828 10.217018 9.295794 4.483520 2.903999 2.146766 3.321378 3.211485 1.096278 2.096209 3.197114 7.997360 7.316870 9.249273 10.124207 8.511744 9.995395 9.732384 10.763407 9.161899 4.641962 5.208034 5.114253 9.939770 10.403383 11.209743 8.806854 8.973344 10.351765 3.815120 4.079694 2.632581 0.000000 5.493315 6.827477 2.525586 9.099289 8.769008 7.648331 9.582733 9.999339 9.388568 6.579122 10.019710 4.444544 10.856813 10.245114 4.093674 3.402038 2.117775 2.616009 4.245231 1.095063 2.099681 3.205187 8.764984 7.465828 9.566700 10.648136 9.137080 10.037695 9.834376 11.025523 9.522573 5.066843 4.615095 4.713637 10.639878 10.872060 11.901849 9.811934 10.007949 11.329250 5.014035 4.928789 3.918622 1.759416 0.000000 6.378020 7.650558 5.971087 9.111758 8.275974 7.606131 10.100748 9.822559 8.212707 7.149667 8.450912 6.196812 8.755272 8.819307 6.482337 4.928848 4.536124 5.576753 4.740345 3.726414 2.264492 1.062518 8.423467 7.167153 10.440036 11.014584 9.810432 10.216587 9.297775 10.725554 8.215205 7.051089 6.527756 7.504866 8.212960 8.718831 9.807280 8.829045 8.290692 9.867729 5.766343 4.618625 4.113589 4.217598 4.224194 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:.6313,-1.0729,-.3063;-.5424,-1.1363,1.6295;5.2259,-1.3645,-.8987;-2.9724,-1.6939,-.2948;-2.9575,-.2411,.1123;-1.6855,-.8789,-.4683;-3.0676,-2.7385,.8019;-3.6665,-2.1139,-1.5785;-3.645,.8326,-.6349;-.5179,-1.046,.4214;-4.2493,1.9137,-.1203;1.8849,-1.215,.4111;-4.9106,2.93,-1.0175;-4.3413,2.2332,1.3497;2.8958,-1.964,-.4569;2.5116,.1415,.6759;3.7752,.1958,.2167;4.1379,-1.0761,-.4468;1.7433,1.206,1.3796;4.7679,1.3283,.3191;4.3586,2.5256,-.4131;4.0094,3.507,-1.0128;-2.8823,-.1036,1.1845;-1.4296,-.6226,-1.4889;-2.6168,-3.6815,.4754;-4.1207,-2.9325,1.0286;-2.5682,-2.4222,1.7167;-3.2731,-3.0758,-1.9206;-3.5354,-1.3942,-2.3877;-4.7407,-2.2313,-1.4046;-3.6506,.7263,-1.7166;1.6763,-1.7214,1.356;2.5291,-2.0461,-1.4827;3.1333,-2.9677,-.1017;-4.4645,3.9218,-.8768;-4.8251,2.6649,-2.0734;-5.9754,3.0293,-.7751;-3.8527,1.4991,1.9894;-3.8912,3.2116,1.5547;-5.391,2.3027,1.658;1.3146,.8168,2.3074;.8991,1.5247,.7584;2.3556,2.0829,1.5889;4.932,1.5874,1.3716;5.7256,.9689,-.0717;3.7085,4.3739,-1.5484; 0.4165118 0.1341192 0.1125255 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= 1.01D-06 NBF= 1074 NBsUse= 1073 1.00D-06 EigRej= 4.15D-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= 1191 1191 1191 1191 1191 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.375466097182 -964.433053246514 -0.057587149332 -964.433067939331 -0.000014692817 -964.433270939538 -0.000203000207 -964.433315791422 -0.000044851884 -964.433321478182 -0.000005686759 -964.433321817336 -0.000000339154 -964.433321862909 -0.000000045573 -964.433321864461 -0.000000001552 -964.433321864877 -0.000000000416 -964.433321864917 -0.000000000040 -964.433321864920 -0.000000000003 -964.433321865 12 9.598881645761e+02 -5.725115757355e+03 2.060523162065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691002 LenY= 11320235360 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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2.64556 2.65539 2.68249 2.68473 2.68716 2.69446 2.70776 2.73741 2.75629 2.76924 2.77576 2.79012 2.79287 2.80072 2.80388 2.81066 2.81814 2.82336 2.82779 2.83155 2.84065 2.84215 2.85053 2.86995 2.87463 2.88091 2.88834 2.89673 2.89821 2.90659 2.91034 2.92115 2.92697 2.93861 2.94712 2.95241 2.95853 2.96304 2.96600 2.97157 2.97847 2.98794 2.98833 2.99836 3.00347 3.00540 3.01666 3.01988 3.02285 3.02978 3.03578 3.04006 3.04711 3.05736 3.05997 3.06364 3.07387 3.07725 3.08249 3.08657 3.09434 3.09823 3.10918 3.11827 3.12319 3.13009 3.13782 3.14605 3.15183 3.16339 3.16988 3.17327 3.17930 3.18362 3.18543 3.19840 3.20034 3.21196 3.22428 3.22834 3.23551 3.23935 3.24721 3.25003 3.25268 3.25509 3.26142 3.26824 3.26931 3.28139 3.28342 3.28819 3.29303 3.30394 3.31554 3.32237 3.33266 3.33363 3.33563 3.34518 3.34983 3.36029 3.36562 3.36953 3.37157 3.38255 3.38714 3.39650 3.39904 3.40830 3.42024 3.43200 3.43553 3.44959 3.46474 3.47034 3.49582 3.49976 3.51242 3.52671 3.52952 3.53974 3.55176 3.56483 3.57372 3.58293 3.59239 3.60062 3.60995 3.61546 3.62787 3.64473 3.64702 3.65372 3.66062 3.67468 3.67892 3.68558 3.69720 3.70585 3.70843 3.71456 3.72579 3.74578 3.75061 3.75424 3.76755 3.77283 3.79265 3.80069 3.80805 3.82572 3.82876 3.83179 3.84472 3.85393 3.86338 3.87808 3.89528 3.90069 3.91509 3.92694 3.93159 3.93519 3.94156 3.94309 3.95159 3.96751 3.98028 3.98311 3.99531 3.99652 4.01164 4.02548 4.03466 4.05532 4.05707 4.07392 4.07515 4.09032 4.10654 4.12899 4.13661 4.14813 4.16855 4.17561 4.18710 4.20690 4.22342 4.23428 4.24141 4.24996 4.25460 4.28525 4.30138 4.31994 4.32380 4.33347 4.33751 4.34727 4.35195 4.35537 4.35979 4.36292 4.36505 4.36763 4.37535 4.38391 4.38900 4.39191 4.39964 4.41069 4.41193 4.42235 4.43354 4.43516 4.44112 4.44699 4.45125 4.47163 4.48380 4.48903 4.49349 4.50849 4.51200 4.51632 4.52131 4.52832 4.53474 4.53917 4.55346 4.55461 4.56340 4.56374 4.57947 4.58194 4.58240 4.60314 4.61505 4.62534 4.63522 4.65030 4.65516 4.66305 4.66892 4.67221 4.68759 4.69452 4.70283 4.71962 4.74342 4.75036 4.76104 4.77380 4.77705 4.79103 4.79768 4.80405 4.82626 4.85374 4.86246 4.87682 4.90680 4.92993 4.93881 4.96997 4.98204 5.01394 5.08038 5.08755 5.10769 5.11268 5.12595 5.13089 5.17746 5.22773 5.29313 5.30402 5.33375 5.34677 5.37105 5.41312 5.42132 5.44474 5.46697 5.49836 5.52444 5.52868 5.54565 5.55596 5.56973 5.60958 5.61593 5.62591 5.64753 5.65926 5.67880 5.69221 5.72383 5.73703 5.74185 5.75207 5.75428 5.76407 5.77088 5.77907 5.78641 5.80360 5.80763 5.81046 5.81586 5.82851 5.83478 5.85387 5.85722 5.87476 5.90370 5.91634 5.93504 6.00278 6.01956 6.02271 6.11851 6.13467 6.18083 6.33674 6.36440 6.40268 6.45173 6.59818 6.64285 6.68584 6.95755 7.01273 7.03041 7.06654 7.09603 7.12891 7.13265 7.14234 7.15984 7.18303 7.20762 7.21831 7.22521 7.25233 7.26336 7.27819 7.28985 7.29427 7.29890 7.32805 7.35239 7.35796 7.36397 7.37058 7.37174 7.39339 7.40084 7.40509 7.42563 7.43142 7.43807 7.45009 7.45178 7.45897 7.49003 7.49106 7.53852 7.55628 7.56526 7.58073 7.60581 7.63411 7.63750 7.64541 7.67140 7.68319 7.70289 7.70932 7.72054 7.73610 7.74582 7.78166 7.78791 7.79424 7.81996 7.83295 7.84292 7.86002 7.91625 7.93564 7.96344 7.98476 8.01478 8.01582 8.04201 8.04485 8.05090 8.06438 8.07554 8.08729 8.09907 8.10327 8.11877 8.12081 8.14325 8.15447 8.18360 8.22213 8.26211 8.27219 8.31300 8.36751 8.40775 8.43098 8.45458 8.48791 8.52540 8.59877 8.61503 8.61871 8.64225 8.69363 8.73639 8.75348 8.89587 9.02582 9.28805 14.40844 14.44318 14.45001 14.46671 14.47094 14.49213 14.61573 14.68892 14.70487 14.81154 14.83612 14.97860 15.05165 15.09982 15.21704 23.99669 24.21923 24.25041 24.32690 24.43331 24.43689 24.44080 24.50565 24.51859 24.58316 24.61575 24.66051 24.71669 24.75816 25.11880 25.16520 25.68992 25.73005 27.03985 50.25134 50.44671 50.51848 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 -0.485512 -0.684932 -0.789777 0.201435 0.491424 0.017247 -0.528973 -0.463646 -0.682951 0.090987 0.457518 0.491935 -0.552526 -0.532270 -0.226718 0.558272 0.075716 -0.097147 -0.621543 -0.536187 0.107543 -0.105878 0.131221 0.117940 0.141495 0.138027 0.173766 0.142360 0.146756 0.144829 0.125315 0.162791 0.183324 0.159657 0.155942 0.127420 0.157330 0.155468 0.156102 0.154254 0.173100 0.201746 0.161035 0.190587 0.187771 0.227748 -0.00000 -4.0782 1.0928 0.5629 4.2595 -149.4276 -128.0782 -134.4907 3.3680 11.8098 0.3341 -12.0954 9.2540 2.8415 3.3680 11.8098 0.3341 -170.0154 -5.2701 -4.4849 -16.8734 35.5837 60.4216 -2.1039 5.4157 -8.5335 -15.4644 -10582.4740 -2751.9743 -862.5303 118.2456 271.5073 -38.5169 -70.5050 14.6233 7.4609 -2164.4251 -1783.4743 -611.6659 -38.8297 -22.5673 3.5478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4333219 RMSD=4.011e-09 Dipole=-1.5961481,0.4756182,0.1854625 Quadrupole=-8.9057094,6.7651127,2.1405967,3.4472687,8.542623,-0.2613842 PG=C01 [X(C19H24O3)] 0 0.4896180848 -1.0853103228 -0.2243693716 0 -0.6867046936 -0.9830346035 1.7081389955 0 5.0782763531 -1.5073826328 -0.783263359 0 -3.1253310118 -1.6351021954 -0.1751744541 0 -3.0829399598 -0.1567513538 0.1234474454 0 -1.8228983017 -0.8597552178 -0.4054783762 0 -3.2413707692 -2.5937373516 0.9955971612 0 -3.8262183241 -2.1356199159 -1.4258889806 0 -3.7491155839 0.8717195479 -0.7026434772 0 -0.6594324075 -0.9828675438 0.4967246438 0 -4.3330157235 1.9991950658 -0.270702179 0 1.7396497754 -1.1978012108 0.5043750169 0 -4.9739767513 2.9587734635 -1.2420865844 0 -4.4201216307 2.4282552329 1.1714546838 0 2.7368102508 -2.0280844483 -0.3035550831 0 2.3919954826 0.1623449299 0.6696312368 0 3.6568499817 0.1584837147 0.2104652998 0 3.9957004426 -1.165668002 -0.3563885114 0 1.6436229283 1.2904433286 1.2909699284 0 4.6709352623 1.2762900001 0.2311652247 0 4.2852638296 2.4237802146 -0.5884794582 0 3.9554090705 3.3646078794 -1.2599211178 0 -3.0059948841 0.0582794904 1.1827751553 0 -1.561216859 -0.6846304483 -1.4417066025 0 -2.8084379461 -3.5667297556 0.7407055191 0 -4.298235402 -2.7503860009 1.233602906 0 -2.7368438304 -2.2202076134 1.8855532183 0 -3.4510082089 -3.1274899681 -1.6950066195 0 -3.680670497 -1.4803334194 -2.2857401551 0 -4.9026134017 -2.2193419179 -1.246130479 0 -3.7558635186 0.6858043634 -1.7734801804 0 1.5206783805 -1.6289025503 1.4836957998 0 2.3694685709 -2.1788463774 -1.3213499147 0 2.9546804523 -3.0071347274 0.125334817 0 -4.509083889 3.9495866188 -1.174047409 0 -4.8926839284 2.614698867 -2.2752917047 0 -6.0368640401 3.0959522408 -1.0100433527 0 -3.9462178039 1.734237636 1.864771133 0 -3.9515704521 3.4103310805 1.3045738393 0 -5.468598484 2.5403382928 1.4714517486 0 1.2068097792 0.9791495793 2.2440112633 0 0.8062971364 1.578265779 0.6459654105 0 2.2724858469 2.1685603954 1.4362155212 0 4.8390958794 1.609423281 1.2619754002 0 5.6219634356 0.8708613641 -0.1298541445 0 3.671595801 4.1950999891 -1.858817916