Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Prallethrin_RR CONF68 water 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 scrf=(smd,Solvent=Water) 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:.537,.0655,.2691;-.7562,-1.1373,1.6363;4.557,-2.2139,.2214;-2.7066,-1.0407,-.829;-3.1532,-.0458,.1961;-1.7136,-.0328,-.2634;-2.6397,-2.497,-.4432;-3.0971,-.8257,-2.2704;-4.0305,1.1008,-.1457;-.6378,-.4391,.6548;-5.3374,1.1719,.123;1.6881,-.2495,1.0564;-6.1443,2.3754,-.258;-6.109,.0831,.8028;2.2645,-1.6318,.774;2.7738,.7182,.6722;3.9094,.0832,.3481;3.7079,-1.3668,.4156;2.5307,2.1781,.7158;5.2216,.704,-.0269;5.1726,1.3575,-1.329;5.1199,1.9009,-2.3998;-3.3017,-.4705,1.1844;-1.439,.7598,-.9508;-1.8387,-3.0117,-.9773;-3.5782,-2.9846,-.7137;-2.4921,-2.6532,.6225;-2.4234,-1.3693,-2.935;-3.0728,.2241,-2.5601;-4.1085,-1.196,-2.4494;-3.565,1.9357,-.6617;1.4536,-.1179,2.1165;1.7689,-2.1104,-.0739;2.1922,-2.3118,1.6223;-6.6136,2.828,.6191;-5.5392,3.1378,-.7479;-6.9572,2.1015,-.9352;-6.5886,.4556,1.7112;-6.9147,-.2719,.1551;-5.5006,-.7781,1.073;1.9871,2.4497,1.622;1.9122,2.4892,-.129;3.4545,2.7522,.6784;5.5184,1.4366,.728;6.0026,-.0591,-.036;5.0785,2.3853,-3.349; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476404/Gau-382532.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476404/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF68 water 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 1.3355 1.4297 1.2104 1.215 1.4967 1.5237 1.508 1.5088 1.5113 1.4836 1.086 1.4715 1.0844 1.0917 1.0916 1.0871 1.0914 1.0893 1.0918 1.3361 1.0862 1.4982 1.4977 1.524 1.5043 1.0937 1.0929 1.0897 1.0929 1.0927 1.093 1.0885 1.5107 1.0926 1.0897 1.3408 1.4806 1.4655 1.4993 1.091 1.0923 1.0883 1.4577 1.093 1.0919 1.2019 1.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 117.7758 118.6827 118.8352 120.9932 115.406 113.173 122.1712 113.8362 119.119 114.2226 115.5371 121.6945 114.4025 120.2895 116.1147 114.3426 111.2631 109.2591 113.3013 107.3933 108.1924 107.188 110.5495 112.6861 110.3699 107.7158 107.6379 107.6929 124.969 116.7405 118.2878 122.5604 111.014 126.4253 121.2217 123.8214 114.9552 113.7191 107.3827 109.5487 105.2596 111.7025 108.9643 111.0945 112.1702 110.9087 108.0251 106.3576 108.0445 110.835 110.2999 113.5707 106.2522 107.973 107.5887 104.2536 111.6899 113.3746 109.0334 110.9479 107.5023 111.6135 120.5462 127.8182 109.9391 127.272 122.7879 125.6861 125.9018 108.4116 110.5955 110.549 112.3185 106.819 108.6696 107.6875 112.3137 110.0218 109.7994 109.0013 109.2604 106.2565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 179.4355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3154 179.6697 179.9394 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 0.3313 -179.5025 79.7653 -164.2088 -46.011 -140.8551 5.7289 3.5586 150.1426 1.2794 145.5807 -141.2349 3.0665 -148.0086 93.5835 -25.843 -77.608 163.9841 44.5575 65.6686 -52.7393 -172.1659 158.4854 37.8929 -82.5438 90.1791 -30.4135 -150.8501 -55.2476 -175.8401 63.7232 136.1454 -8.7361 -6.1998 -151.0814 103.3225 -76.0756 175.3887 -4.0094 -42.7405 137.8614 131.6239 -48.202 -158.1595 22.0146 -12.6969 167.4772 179.8364 -0.6576 -0.774 178.732 -121.5011 -0.4818 120.4314 58.9515 179.9709 -59.116 122.451 -120.1585 0.699 -58.0149 59.3755 -179.7669 124.3718 6.7808 -114.8543 7.1068 -110.4842 127.8807 -111.0011 131.4079 9.7728 -127.7438 53.8368 -6.2565 175.3241 113.6806 -64.7389 173.8142 -5.946 -66.7786 113.4612 51.4322 -128.328 2.5353 -177.0962 -179.1879 1.1806 42.9219 -75.1757 164.5176 -135.2178 106.6845 -13.6221 -177.4445 2.3151 2.2068 -178.0337 -69.7476 51.8625 168.4685 110.6644 -127.7255 -11.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 650 A 628 A 984 650 1734.6632218394 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= 1.46D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.25D-07 NBFU= 627 Berny optimization. local minimum Step number 30 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00161 0.00176 0.00251 0.00604 0.00668 0.00790 0.00881 0.01016 0.01125 0.01349 0.01388 0.01421 0.01685 0.01813 0.02066 0.02137 0.02393 0.02723 0.02971 0.03040 0.03112 0.03752 0.03994 0.04450 0.04655 0.04847 0.05223 0.05493 0.05573 0.05644 0.05698 0.05907 0.05939 0.06252 0.06931 0.06997 0.07077 0.07201 0.07363 0.07479 0.07657 0.07738 0.07988 0.08265 0.08482 0.08685 0.09758 0.09862 0.10612 0.12666 0.14346 0.15806 0.15909 0.15925 0.15993 0.15999 0.16003 0.16005 0.16008 0.16010 0.16023 0.16041 0.16058 0.16092 0.16159 0.16205 0.16243 0.16518 0.16915 0.17101 0.18234 0.19420 0.21984 0.22407 0.23343 0.23590 0.24525 0.24821 0.24916 0.25080 0.25179 0.25384 0.25633 0.28342 0.29276 0.30092 0.30439 0.30992 0.31435 0.31837 0.32496 0.32616 0.32802 0.33093 0.34161 0.34413 0.34471 0.34474 0.34486 0.34493 0.34512 0.34529 0.34546 0.34572 0.34608 0.34620 0.34642 0.34678 0.34709 0.34782 0.34839 0.34887 0.34991 0.35005 0.35124 0.35308 0.35345 0.35455 0.35619 0.36614 0.37118 0.37881 0.38346 0.39297 0.40948 0.53995 0.56651 0.61921 0.97740 0.99298 1.05116 -2.51943582e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.56168 2.74675 2.30528 2.32047 2.85101 2.90594 2.86497 2.86684 2.89985 2.79641 2.04796 2.77930 2.04601 2.06902 2.06844 2.05927 2.06786 2.06111 2.06905 2.53792 2.05403 2.84937 2.84654 2.89197 2.85738 2.06398 2.07237 2.06439 2.07225 2.07184 2.07179 2.05972 2.86305 2.06536 2.06097 2.54984 2.80598 2.77467 2.84680 2.06966 2.06917 2.05932 2.76603 2.06492 2.06945 2.27526 2.01498 2.04099 2.05989 2.09864 2.09140 2.01753 1.97417 2.15576 1.97505 2.07983 1.96359 2.02547 2.12131 2.00420 2.08852 2.04113 1.99261 1.93022 1.90709 1.96372 1.88210 1.89126 1.88723 1.91866 1.96790 1.91956 1.88448 1.88267 1.88822 2.21200 2.01904 2.05214 2.13447 1.93667 2.21202 2.10776 2.18278 1.99264 1.97539 1.87356 1.88623 1.84275 1.96126 1.92243 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0.00006 0.00005 -0.00000 0.00001 -0.00002 -0.00000 0.00004 0.00006 -0.00008 -0.00009 -0.00011 -0.00012 -0.00014 -0.00015 -0.00004 -0.00009 -0.00005 -0.00010 -0.00014 -0.00014 -0.00014 -0.00012 -0.00013 -0.00012 0.00007 0.00008 0.00012 0.00013 0.00027 0.00026 0.00027 0.00021 0.00021 0.00022 0.00002 0.00005 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 -0.00006 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 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-0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00007 0.00006 0.00006 0.00004 0.00004 0.00010 0.00010 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00007 -0.00004 -0.00007 -0.00018 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00001 0.00002 0.00002 0.00005 -0.00031 -0.00028 -0.00028 -0.00034 -0.00031 -0.00031 2.56170 2.74679 2.30526 2.32047 2.85101 2.90596 2.86496 2.86685 2.89982 2.79641 2.04797 2.77931 2.04601 2.06902 2.06845 2.05928 2.06786 2.06111 2.06905 2.53792 2.05403 2.84936 2.84653 2.89196 2.85736 2.06397 2.07236 2.06439 2.07225 2.07184 2.07179 2.05972 2.86305 2.06535 2.06097 2.54985 2.80598 2.77467 2.84680 2.06966 2.06917 2.05931 2.76603 2.06491 2.06946 2.27526 2.01498 2.04094 2.05988 2.09863 2.09138 2.01756 1.97418 2.15576 1.97508 2.07983 1.96358 2.02545 2.12125 2.00423 2.08851 2.04115 1.99262 1.93022 1.90711 1.96372 1.88209 1.89126 1.88722 1.91867 1.96791 1.91956 1.88446 1.88267 1.88822 2.21201 2.01905 2.05213 2.13446 1.93668 2.21203 2.10776 2.18278 1.99264 1.97539 1.87353 1.88620 1.84275 1.96129 1.92246 1.93079 1.95745 1.93152 1.89136 1.85791 1.89140 1.92223 1.92105 1.98606 1.85714 1.88704 1.88539 1.81581 1.93676 1.98351 1.90733 1.93233 1.88697 1.94096 2.09407 2.24793 1.92055 2.24177 2.12085 2.18872 2.19686 1.89757 1.91828 1.91387 1.96426 1.86072 1.90725 1.89646 1.95893 1.92665 1.89970 1.90805 1.89971 1.86838 3.12974 3.14444 3.14269 3.14190 0.00150 -3.13324 1.34029 -2.91664 -0.84347 -2.48492 0.11390 0.05608 2.65490 0.01007 2.53076 -2.44964 0.07106 -2.63128 1.58276 -0.51362 -1.40550 2.80853 0.71215 1.06989 -0.99926 -3.09564 2.75857 0.65493 -1.45413 1.54864 -0.55500 -2.66406 -0.95633 -3.05997 1.11416 2.34991 -0.17903 -0.10854 -2.63748 2.47843 -0.66528 -2.54143 0.59804 -0.10624 3.03323 2.23543 -0.89893 -2.83401 0.31481 -0.28903 2.85979 3.14055 -0.00242 0.00111 3.14133 -2.11562 -0.00174 2.11269 1.02721 3.14108 -1.02767 2.11803 -2.12286 -0.00392 -1.02486 1.01744 3.13638 2.15388 0.10471 -2.02623 0.10947 -1.93970 2.21254 -1.98667 2.24735 0.11641 -2.21184 0.95022 -0.09976 3.06230 2.02170 -1.09943 3.04493 -0.08835 -1.16879 1.98112 0.90776 -2.22551 0.04451 -3.09257 -3.11983 0.02628 0.92636 -1.11370 3.05637 -2.19075 2.05237 -0.06074 -3.10305 0.03017 0.03440 -3.11557 -1.71165 0.42171 2.46755 1.43491 -2.71492 -0.66908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001658 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.259721e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 1.3556 1.4535 1.2199 1.2279 1.5087 1.5378 1.5161 1.5171 1.5345 1.4798 1.0837 1.4707 1.0827 1.0949 1.0946 1.0897 1.0943 1.0907 1.0949 1.343 1.0869 1.5078 1.5063 1.5304 1.5121 1.0922 1.0966 1.0924 1.0966 1.0964 1.0963 1.09 1.5151 1.0929 1.0906 1.3493 1.4849 1.4683 1.5065 1.0952 1.095 1.0897 1.4637 1.0927 1.0951 1.204 1.0663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 116.94 118.0228 120.2432 119.8285 115.5958 113.1115 123.5159 113.1621 119.1655 112.5052 116.0511 121.5422 114.8324 119.6631 116.9484 114.1679 110.5935 109.268 112.5126 107.8364 108.3611 108.1306 109.931 112.7525 109.9828 107.9725 107.8691 108.1869 126.7385 115.6823 117.5791 122.296 110.9632 126.7395 120.7657 125.0644 114.1699 113.1817 107.347 108.0729 105.5816 112.3721 110.1474 110.6257 112.1534 110.6684 108.3675 106.4507 108.3695 110.1352 110.068 113.7932 106.4063 108.1197 108.025 104.038 110.968 113.6459 109.2827 110.7142 108.1159 111.2091 119.9816 128.7969 110.0393 128.4437 121.5165 125.4043 125.8706 108.7232 109.9089 109.6561 112.5434 106.6114 109.2777 108.6599 112.2398 110.3874 108.8441 109.3221 108.8462 107.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 179.3247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1625 180.0587 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 0.089 -179.5183 76.7786 -167.1246 -48.3405 -142.3739 6.5268 3.215 152.1157 0.5756 145.0021 -140.3528 4.0737 -150.7832 90.6636 -29.4508 -80.5499 160.897 40.7826 61.2771 -57.2761 -177.3905 158.0256 37.4956 -83.3441 88.701 -31.8289 -152.6686 -54.8218 -175.3518 63.8085 134.6361 -10.2586 -6.2256 -151.1203 141.9934 -38.1268 -145.6246 34.2552 -6.0961 173.7836 128.094 -51.4917 -162.3619 18.0523 -16.5482 163.866 179.9399 -0.1371 0.0622 179.9852 -121.2028 -0.0868 121.0619 58.8663 179.9823 -58.869 121.3588 -121.6267 -0.2203 -58.7138 58.3008 179.7071 123.4117 6.0018 -116.0918 6.2737 -111.1362 126.7703 -113.8229 128.7671 6.6736 -126.7323 54.4402 -5.7183 175.4542 115.8292 -62.9982 174.4595 -5.0622 -66.9686 113.5097 52.0102 -127.5115 2.5524 -177.1874 -178.7507 1.5094 53.087 -63.7997 175.1276 -125.5104 117.6029 -3.4698 -177.7914 1.7275 1.9697 -178.5115 -98.0526 24.1779 141.396 82.234 -155.5354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458049207 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.537,.0655,.2691;-.7562,-1.1373,1.6363;4.557,-2.2139,.2214;-2.7066,-1.0407,-.829;-3.1532,-.0458,.196;-1.7136,-.0328,-.2634;-2.6397,-2.497,-.4432;-3.0971,-.8257,-2.2704;-4.0305,1.1008,-.1457;-.6378,-.4391,.6548;-5.3374,1.1719,.123;1.6881,-.2495,1.0564;-6.1443,2.3754,-.258;-6.109,.0831,.8028;2.2645,-1.6318,.774;2.7738,.7182,.6722;3.9094,.0832,.3481;3.7079,-1.3668,.4156;2.5307,2.1781,.7158;5.2216,.704,-.0269;5.1726,1.3575,-1.329;5.1199,1.9009,-2.3998;-3.3017,-.4705,1.1844;-1.439,.7598,-.9508;-1.8387,-3.0117,-.9773;-3.5782,-2.9846,-.7137;-2.4921,-2.6532,.6225;-2.4234,-1.3693,-2.935;-3.0728,.2241,-2.5601;-4.1084,-1.196,-2.4494;-3.565,1.9357,-.6617;1.4536,-.1179,2.1165;1.7688,-2.1104,-.0739;2.1922,-2.3118,1.6224;-6.6136,2.828,.6191;-5.5392,3.1378,-.7479;-6.9572,2.1015,-.9352;-6.5886,.4556,1.7112;-6.9147,-.2719,.1551;-5.5006,-.7781,1.073;1.9871,2.4497,1.622;1.9122,2.4892,-.129;3.4545,2.7522,.6784;5.5184,1.4366,.728;6.0026,-.0591,-.036;5.0785,2.3853,-3.349; 0.000000 2.233431 0.000000 4.621477 5.602717 0.000000 3.598606 3.144966 7.432277 0.000000 3.692638 3.001960 8.009306 1.496675 0.000000 2.314767 2.396948 6.656714 1.523750 1.511279 0.000000 4.143088 3.117779 7.232883 1.508038 2.584722 2.638657 0.000000 4.522126 4.564965 8.168297 1.508757 2.587378 2.563359 2.518173 0.000000 4.701729 4.348143 9.212349 2.608786 1.483618 2.582105 3.868735 3.016069 0.000000 1.335454 1.210353 5.506683 2.615954 2.587003 1.471506 3.073810 3.841098 3.810861 0.000000 5.979441 5.348831 10.458078 3.566900 2.501683 3.838303 4.588937 3.838878 1.336084 4.996395 0.000000 1.429711 2.664400 3.575846 4.847026 4.921413 3.655135 5.101984 5.856405 5.997586 2.367920 7.228332 0.000000 7.088898 6.705132 11.653646 4.879868 3.874813 5.042846 6.004651 4.856057 2.470809 6.251016 1.498196 8.364393 0.000000 6.667455 5.553150 10.926036 3.937299 3.020177 4.524430 4.499473 4.397916 2.501140 5.498100 1.497672 7.808353 2.526060 0.000000 2.473796 3.179951 2.428985 5.256424 5.674584 4.411067 5.126531 6.218074 6.923853 3.140034 8.128472 1.524022 9.371684 8.547342 0.000000 2.364726 4.102849 3.461237 5.948252 5.995032 4.644970 6.394387 6.746098 6.863989 3.602597 8.142410 1.504267 9.118291 8.906493 2.406703 0.000000 3.373391 4.991656 2.389992 6.813212 7.065472 5.657311 7.083434 7.534852 8.020101 4.587362 9.313377 2.355101 10.329450 10.028766 2.414198 1.340826 0.000000 3.482461 4.633651 1.215002 6.542233 6.990621 5.624312 6.504429 7.335907 8.141719 4.450063 9.399344 2.395548 10.560424 9.930998 1.510714 2.299042 1.465472 0.000000 2.938984 4.758440 4.862080 6.338444 6.125598 4.884724 7.066343 7.043595 6.704656 4.110061 7.954280 2.592100 8.731666 8.890540 3.819585 1.480621 2.534680 3.747279 0.000000 4.737176 6.472276 3.002900 8.157386 8.411293 6.978186 8.498253 8.750650 9.261388 6.008642 10.570398 3.816835 11.490404 11.377932 3.852522 2.545693 1.499292 2.602913 3.156832 0.000000 5.070751 7.082937 3.941784 8.251252 8.579939 7.105498 8.756441 8.604715 9.282468 6.397207 10.611464 4.518249 11.412935 11.551841 4.670766 3.188704 2.456114 3.551178 3.440164 1.457736 0.000000 5.612016 7.749121 4.911099 8.507281 8.886662 7.416155 9.131369 8.658529 9.457856 6.925086 10.781949 5.324145 11.475776 11.817357 5.541329 4.042254 3.510054 4.538485 4.060549 2.659613 1.201918 0.000000 3.982564 2.669948 8.107153 2.175567 1.085984 2.193185 2.682143 3.479017 2.183949 2.716245 2.822772 4.996348 4.273132 2.886738 5.700804 6.211888 7.280543 7.108396 6.422749 8.688709 9.026282 9.454830 0.000000 2.423753 3.279929 6.794716 2.205249 2.214200 1.084419 3.507973 2.646553 2.735036 2.157959 4.064498 3.850438 5.022907 5.034093 4.733891 4.514795 5.545296 5.734084 4.532959 6.724588 6.649365 6.813292 3.089065 0.000000 4.082472 3.393513 6.555781 2.158749 3.449875 3.065853 1.091739 2.834515 4.733782 3.274813 5.563611 4.919790 6.933678 5.566172 4.669839 6.157000 6.661557 5.950719 6.992332 8.034789 8.268796 8.635951 3.642964 3.792697 0.000000 5.215709 4.110794 8.224946 2.133500 3.105621 3.520353 1.091633 2.704728 4.149435 4.122914 4.590297 6.192586 5.959979 4.256225 6.179016 7.481955 8.161089 7.548526 8.125000 9.566294 9.788246 10.117703 3.162266 4.318855 1.759566 0.000000 4.085532 2.517764 7.074158 2.180116 2.723531 2.873590 1.087090 3.474820 4.129114 2.888242 4.793345 4.841532 6.276925 4.538937 4.867373 6.252920 6.967265 6.335464 6.969848 8.437648 8.868069 9.371057 2.394859 3.902868 1.764860 1.753508 0.000000 4.592238 4.871332 7.707281 2.150206 3.476719 3.070425 2.743666 1.091362 4.057589 4.115828 4.929458 5.838636 5.918874 5.446449 5.983468 6.661874 7.279668 6.987116 7.103223 8.438120 8.228898 8.239071 4.306816 3.072295 2.621469 2.979392 3.782676 0.000000 4.589158 4.982981 8.479077 2.175017 2.770494 2.681144 3.474699 1.089313 2.741338 4.087129 3.636652 5.997485 4.400125 4.532912 6.561053 6.698887 7.565026 7.573929 6.778604 8.685912 8.413562 8.364101 3.815289 2.355065 3.807773 3.736362 4.329553 1.761019 0.000000 5.528222 5.285217 9.124607 2.148260 3.038676 3.444846 2.806162 1.091767 3.253941 4.717400 3.705934 6.840029 4.658455 4.026759 7.154988 7.795737 8.587682 8.326614 8.092036 9.824855 9.690915 9.734231 3.792301 3.632718 3.258155 2.548083 3.764588 1.762124 1.761090 0.000000 4.603249 4.755334 9.163205 3.102161 2.198012 2.731495 4.533454 3.229798 1.086231 3.992567 2.083401 5.943156 2.647471 3.471171 6.983531 6.591000 7.766430 8.059851 6.254063 8.895132 8.782087 8.857132 3.044194 2.446633 5.249395 4.920536 4.884430 4.170549 2.602975 3.646688 0.000000 2.070399 2.480469 4.197101 5.180132 4.991585 3.962526 5.382087 6.360330 6.056245 2.571673 7.194056 1.093656 8.341542 7.678494 2.179775 2.127953 3.032919 3.087833 2.897172 4.412218 5.280135 6.157457 4.858568 4.306399 5.365124 6.445651 4.922203 6.489538 6.517333 7.276322 6.092686 0.000000 2.523789 3.201147 2.805636 4.663015 5.344399 4.059497 4.440888 5.491122 6.629469 3.019320 7.830103 2.178803 9.097974 8.224429 1.092583 3.093167 3.093870 2.133674 4.426656 4.454713 5.018704 5.720982 5.475702 4.392817 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2.813964 1.094892 3.347247 4.731746 4.345196 6.854364 5.163154 5.214749 7.120288 7.802267 8.551951 8.259155 8.121928 9.786712 9.693574 9.767754 3.832895 3.671057 3.210225 2.588166 3.796621 1.769594 1.770271 0.000000 4.871654 4.918454 9.364010 2.890215 2.182978 2.805028 4.331144 2.857582 1.086947 4.170210 2.082500 6.262716 2.638525 3.489544 7.176610 7.009392 8.130218 8.300608 6.786107 9.321612 9.468625 9.740835 3.113381 2.571147 5.035042 4.626371 4.779490 3.835552 2.234024 3.199111 0.000000 2.071383 2.496145 4.244569 5.199097 5.020200 3.965347 5.380806 6.371982 6.063861 2.581024 6.875670 1.092210 8.085312 7.011114 2.192563 2.148698 3.066756 3.119668 2.902832 4.463535 5.460198 6.407692 4.865426 4.290177 5.399362 6.435009 4.857147 6.466166 6.538611 7.293421 6.418270 0.000000 2.516506 3.104913 2.820037 4.582759 5.271924 4.023468 4.258220 5.446232 6.588477 2.965236 7.704931 2.175682 9.005310 8.017331 1.092939 3.106883 3.106819 2.140924 4.437565 4.467232 4.859093 5.451249 5.323267 4.418590 3.686936 5.273901 4.050469 5.075057 5.930880 6.325175 6.794476 2.968996 0.000000 3.226307 3.134264 2.758470 5.621039 5.957969 4.909556 5.193015 6.753195 7.294730 3.530470 8.221104 2.206879 9.583304 8.259130 1.090619 3.239933 3.213878 2.157256 4.604012 4.578519 5.421115 6.279797 5.718897 5.445734 4.853369 6.177651 4.626338 6.564575 7.235803 7.579893 7.688610 2.386401 1.767834 0.000000 7.311309 6.880878 11.923543 5.834609 4.536390 5.570706 7.001131 6.125084 3.205388 6.522429 2.154328 8.451595 1.096649 2.790700 9.587421 9.181707 10.468722 10.773804 8.664498 11.647002 12.049183 12.487506 4.781492 5.517077 7.932522 7.130320 7.085894 7.174390 5.605966 6.172381 3.410101 8.208209 9.463995 9.895626 0.000000 6.923920 6.816729 11.522155 5.055337 4.089254 4.989690 6.370006 4.940705 2.610629 6.219907 2.170067 8.236532 1.092427 3.482408 9.287187 8.902939 10.117192 10.410443 8.436019 11.251813 11.446991 11.730055 4.694419 4.746774 7.189720 6.458702 6.720162 5.947620 4.265896 4.948933 2.299140 8.224909 9.002277 9.740055 1.775118 0.000000 7.885249 7.277746 12.415866 5.596539 4.536782 5.804287 6.634936 5.660993 3.205033 6.945214 2.154816 9.129789 1.096587 2.791350 10.074254 9.996493 11.205708 11.337870 9.666803 12.449328 12.743274 13.090453 4.820599 5.861452 7.596022 6.501720 6.865277 6.740004 5.267760 5.402272 3.409546 8.995499 9.773669 10.365269 1.756773 1.775091 0.000000 6.684905 5.520397 10.979930 5.304751 3.850150 5.085086 6.028056 6.159710 3.239788 5.624522 2.146636 7.582635 2.781501 1.096373 8.546188 8.613340 9.845456 9.895923 8.402878 11.184064 11.810243 12.419805 3.469571 5.509722 7.063271 6.160223 5.746374 7.189842 6.058483 6.213974 4.115609 7.120892 8.501886 8.582629 2.592591 3.784983 3.133002 0.000000 7.311530 6.011951 11.517067 5.045410 3.853674 5.343096 5.603237 5.701372 3.240390 6.113404 2.145768 8.335436 2.777321 1.096346 9.093214 9.480243 10.629258 10.511328 9.435331 12.020648 12.520874 13.029123 3.527056 5.856916 6.687856 5.424945 5.476995 6.759705 5.748985 5.452556 4.115509 8.019127 8.849756 9.124641 3.126772 3.781773 2.588756 1.755850 0.000000 5.808892 4.314735 9.865148 4.002021 2.713030 4.074150 4.440393 5.046903 2.719520 4.565039 2.186724 6.711757 3.493138 1.089957 7.431823 7.932336 9.046220 8.870015 8.015521 10.471841 11.058139 11.644670 2.041915 4.772470 5.504617 4.522873 4.091546 6.013146 5.231665 5.065451 3.795499 6.343328 7.258692 7.404551 3.800818 4.337075 3.799151 1.770124 1.769040 0.000000 3.242280 4.701002 5.497441 6.568817 6.208332 5.067537 7.252296 7.392756 6.755846 4.220058 7.517676 2.825895 8.346881 7.971562 4.209963 2.124116 3.275950 4.346985 1.095218 3.999884 4.922358 5.843113 6.370839 4.805434 7.291570 8.306147 6.982861 7.514847 7.157853 8.415744 6.788951 2.705775 4.923219 4.780687 8.270624 8.263960 9.400314 7.878549 9.059309 7.629080 0.000000 2.688889 4.724686 5.465389 5.757642 5.649155 4.328053 6.610006 6.279152 6.123820 3.851024 7.089033 2.896872 7.841482 7.832404 4.193355 2.120739 3.233655 4.314660 1.094956 3.934730 4.347073 4.983079 6.091130 3.776593 6.545789 7.643997 6.604151 6.289341 5.936574 7.348537 5.917524 3.332668 4.560303 5.056735 7.935059 7.561442 8.887410 7.922350 8.878090 7.573859 1.756158 0.000000 3.970404 5.882325 5.147993 7.367438 7.294901 5.955926 8.049886 7.940136 7.843775 5.223961 8.759019 3.524427 9.516708 9.393591 4.570916 2.152457 2.749157 4.160892 1.089743 2.852132 3.515593 4.359976 7.622183 5.503985 7.878167 9.121300 7.941671 7.849158 7.656056 9.021136 7.682606 3.859668 5.193753 5.352713 9.525906 9.266392 10.576403 9.396566 10.462216 9.076048 1.781883 1.774827 0.000000 5.093366 6.867788 3.990204 8.585687 8.776310 7.340533 8.958003 9.171376 9.562365 6.393054 10.565188 4.196152 11.463563 11.109876 4.549928 2.760857 2.147169 3.463675 2.901880 1.092709 2.096405 3.201522 9.020352 7.040008 8.559434 10.043359 8.805424 8.866181 9.069187 10.252169 9.452776 4.661270 5.243844 5.236887 11.553063 11.239838 12.488689 11.190357 12.156837 10.642301 3.575597 3.713447 2.239242 0.000000 5.522935 7.010465 2.736655 8.874184 9.249876 7.811316 8.955824 9.520738 10.241018 6.721780 11.293438 4.416444 12.342156 11.727865 4.161955 3.344853 2.129410 2.740462 4.131530 1.095106 2.092204 3.197400 9.395911 7.695147 8.416753 10.015344 8.746828 9.096164 9.609419 10.558647 10.223705 4.937166 4.831538 4.678325 12.521520 12.183562 13.312812 11.898241 12.731910 11.124423 4.775310 4.939690 3.788756 1.759273 0.000000 6.580167 8.602467 5.091307 9.002767 9.766393 8.245586 9.335647 8.961239 10.514130 7.812503 11.769526 6.346217 12.569861 12.644863 6.179734 5.301299 4.517173 5.084256 5.665912 3.733965 2.270295 1.066280 10.326372 7.747770 8.599148 10.256771 9.622317 8.248064 8.865584 9.958261 10.099075 7.311616 6.129171 7.125566 12.959514 12.078513 13.483213 13.031309 13.555415 12.242219 6.734795 5.703243 5.227691 4.225405 4.220996 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:-.5398,.234,-.1811;.7432,-.8813,-1.6652;-4.6685,-1.8036,-.7644;2.4834,-1.3675,.9506;3.1446,-.3478,.0567;1.6696,-.1671,.4394;2.2248,-2.75,.3846;2.7704,-1.3782,2.4403;4.14,.6364,.5366;.6269,-.325,-.5858;5.2358,1.0549,-.1174;-1.666,.1424,-1.0955;6.1628,2.0702,.5017;5.6595,.5858,-1.4847;-2.3184,-1.2418,-1.1109;-2.7329,1.0887,-.5928;-3.9159,.4566,-.4455;-3.768,-.9687,-.7655;-2.4056,2.5175,-.3558;-5.2419,1.0365,-.0275;-5.5148,.8263,1.3951;-5.7258,.6495,2.5672;3.2693,-.6922,-.9633;1.4452,.5821,1.1881;1.347,-3.2019,.8578;3.086,-3.3925,.5929;2.0647,-2.7362,-.6933;1.9579,-1.8816,2.9731;2.8756,-.3756,2.8568;3.695,-1.9297,2.6393;3.9501,1.0567,1.5208;-1.3245,.4522,-2.0856;-1.8809,-1.8889,-.3465;-2.2402,-1.7515,-2.072;6.2449,2.9581,-.1367;5.8248,2.3874,1.4909;7.176,1.6617,.5972;5.7273,1.4375,-2.1717;6.6625,.1455,-1.4373;4.9879,-.1516,-1.9243;-1.95,2.9496,-1.2531;-1.6607,2.5972,.4428;-3.2797,3.1057,-.0773;-5.2762,2.1062,-.2481;-6.036,.5622,-.6139;-5.9155,.4935,3.6048; 0.5523721 0.1090669 0.1060589 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= 637 637 637 637 637 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 1.80388051e+00 2.03369948e+00 -3.26754870e-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 0.003370224 0.007512267 -0.009375309 -0.001984087 -0.009663281 0.013271509 0.012484607 -0.013766504 -0.002785235 -0.002011777 -0.005622062 -0.003937747 -0.006074622 0.002442359 0.005601583 0.007415427 0.004650079 -0.000274422 0.000038565 -0.003979540 0.001268053 -0.000350747 0.001098052 -0.004336979 0.002236272 0.001672383 -0.000246604 -0.010125537 0.003385025 -0.007517017 -0.000946487 0.000735313 0.000543118 0.007322198 -0.000570513 0.006250203 -0.001226981 0.003099488 -0.001298074 -0.000975562 -0.003436324 0.001736867 -0.002031946 -0.005062411 0.001066036 -0.003049757 0.004335633 0.001697040 0.002856032 -0.002614870 -0.000075305 -0.008222780 0.010813388 0.001523369 0.000896026 0.003279052 0.000828588 0.003396123 0.000968285 0.000137809 0.001296731 -0.000019415 0.000350347 -0.000021803 0.001970795 -0.004063173 0.001028536 -0.000302012 -0.000272391 0.001067980 -0.000483517 0.001080013 0.001853565 -0.000523974 -0.001277737 -0.002044482 -0.000458104 -0.001010124 0.001363194 0.001237869 0.002047632 0.001586586 -0.001416841 -0.000881471 -0.000094522 0.001582454 0.000214522 -0.002064413 -0.000934639 0.000270176 0.000599396 0.000314970 -0.000785323 -0.002236890 -0.000024691 -0.000824681 -0.000850353 0.000897533 -0.000681128 0.000665189 -0.000664398 0.000714759 -0.001030137 0.000562791 0.002281420 0.001341002 0.001263164 -0.000901989 -0.001927759 -0.001051665 -0.001324964 -0.001044818 0.001426267 0.001883361 -0.001780020 -0.000349037 -0.001688493 0.001132895 -0.000957934 0.000056468 -0.001687259 -0.000206826 0.001694016 -0.001710429 -0.000501040 -0.001729879 0.001863626 0.000250263 -0.000399451 -0.000246980 0.001315421 0.001122631 0.000091059 -0.002003317 -0.000043551 -0.000165085 -0.000199935 0.000091526 0.013766504 0.003545519 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.384224274820 -964.384263143352 -0.000038868532 -964.384263354218 -0.000000210866 -964.384263367944 -0.000000013727 -964.384263381567 -0.000000013622 -964.384263382492 -0.000000000925 -964.384263382666 -0.000000000174 -964.384263382662 0.000000000003 -964.384263382726 -0.000000000064 -964.384263383 9 9.601091588588e+02 -5.694184174805e+03 2.044931201687e+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) PT101930.800S Fri Sep 6 10:38:11 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 0.135985 -0.359183 -0.447768 0.390127 0.404598 -0.002686 -0.641944 -0.595795 -0.294884 -0.310592 0.204297 -0.486239 -0.642077 -0.807003 -0.218423 0.199385 0.469220 0.010957 -0.721524 -0.226602 0.732637 -1.119002 0.180267 0.187450 0.162408 0.162092 0.162101 0.162091 0.156715 0.156522 0.142198 0.239031 0.241444 0.227525 0.157822 0.150029 0.157359 0.161965 0.163899 0.151971 0.187123 0.206600 0.185093 0.223995 0.196358 0.204455 -0.00000 -19.17723 -19.12432 -19.12212 -10.31384 -10.27019 -10.24629 -10.21371 -10.20309 -10.19891 -10.19476 -10.18757 -10.18433 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11677 -1.05304 -1.03082 -0.88563 -0.87683 -0.80751 -0.80536 -0.76347 -0.74927 -0.73601 -0.71504 -0.69144 -0.68654 -0.68486 -0.67817 -0.63269 -0.58138 -0.56485 -0.55573 -0.54249 -0.53566 -0.52120 -0.50475 -0.49707 -0.48417 -0.47343 -0.46798 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39755 -0.39641 -0.39048 -0.38459 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35110 -0.32773 -0.32234 -0.31993 -0.29835 -0.29078 -0.28473 -0.28220 -0.27453 -0.26673 -0.22748 -0.06497 -0.01849 0.00212 0.00925 0.01322 0.01778 0.01908 0.02165 0.02230 0.02787 0.03233 0.03604 0.03943 0.04371 0.04657 0.04933 0.05112 0.05371 0.05595 0.05800 0.06099 0.06327 0.06774 0.06992 0.07402 0.07553 0.08087 0.08231 0.08436 0.08920 0.09132 0.09459 0.09784 0.10308 0.10701 0.10901 0.11185 0.11355 0.11640 0.12047 0.12792 0.12937 0.13061 0.13250 0.13484 0.13835 0.14056 0.14159 0.14499 0.14705 0.15240 0.15478 0.15978 0.16117 0.16631 0.16904 0.17262 0.17443 0.17972 0.18166 0.18290 0.18500 0.18876 0.19129 0.19429 0.19662 0.19972 0.20077 0.20277 0.20758 0.20957 0.21049 0.21354 0.21604 0.22035 0.22163 0.22247 0.22400 0.22936 0.23217 0.23517 0.23761 0.23990 0.24184 0.24414 0.24700 0.24720 0.25082 0.25299 0.25708 0.25895 0.26109 0.26504 0.26971 0.27273 0.27584 0.27868 0.28089 0.28331 0.28577 0.28768 0.29156 0.29428 0.29799 0.29992 0.30406 0.30912 0.31085 0.31297 0.31689 0.32185 0.32289 0.33031 0.33318 0.33392 0.33994 0.34305 0.35199 0.35670 0.36111 0.36308 0.36619 0.37456 0.37493 0.38113 0.38910 0.39095 0.39757 0.40169 0.40648 0.41998 0.42330 0.43000 0.43353 0.44044 0.44216 0.45297 0.46177 0.46283 0.46814 0.47682 0.48402 0.49389 0.50501 0.50686 0.51390 0.51934 0.52735 0.53014 0.53649 0.54818 0.54940 0.56068 0.56461 0.57114 0.57447 0.57861 0.58180 0.58865 0.59060 0.59632 0.60905 0.61058 0.61770 0.62090 0.62485 0.62641 0.63137 0.63734 0.64326 0.64553 0.64915 0.65505 0.65924 0.66622 0.66738 0.67449 0.67529 0.67876 0.67932 0.68206 0.68833 0.69433 0.69605 0.70216 0.70421 0.70711 0.71224 0.71712 0.71883 0.72393 0.72894 0.73227 0.73547 0.73645 0.74248 0.74767 0.75217 0.75258 0.75428 0.76083 0.76708 0.77201 0.77353 0.78272 0.79482 0.79874 0.80676 0.80879 0.81945 0.82792 0.83302 0.84299 0.84569 0.85826 0.87002 0.88074 0.89133 0.90208 0.91353 0.92565 0.93247 0.94057 0.94853 0.96580 0.96965 0.98334 0.99138 0.99965 1.01222 1.01511 1.03210 1.04510 1.05601 1.06487 1.06899 1.08548 1.09504 1.09651 1.10895 1.11606 1.14097 1.14740 1.15224 1.16669 1.17290 1.17935 1.18789 1.19088 1.20194 1.21057 1.24107 1.24374 1.25060 1.25378 1.26849 1.27326 1.28399 1.30137 1.31778 1.32323 1.32889 1.33891 1.35515 1.35961 1.37518 1.38579 1.39481 1.39952 1.40897 1.42341 1.42986 1.43972 1.44800 1.45084 1.46167 1.46850 1.47181 1.47572 1.47836 1.48669 1.49079 1.49841 1.50486 1.51502 1.52390 1.52589 1.53021 1.53621 1.55183 1.56317 1.57299 1.57895 1.58550 1.58787 1.59369 1.59740 1.60804 1.60989 1.61535 1.62250 1.62628 1.64027 1.64373 1.64944 1.65298 1.66079 1.66439 1.67201 1.68659 1.69287 1.69688 1.70551 1.71151 1.71776 1.72116 1.72803 1.73099 1.73753 1.74670 1.74854 1.75673 1.76030 1.76265 1.77306 1.77401 1.78785 1.79348 1.80799 1.81953 1.82874 1.84107 1.84750 1.85274 1.86097 1.87264 1.88329 1.89355 1.90337 1.91321 1.91463 1.92477 1.93576 1.94618 1.96442 1.97415 1.98362 2.00327 2.00593 2.01943 2.02335 2.03270 2.04488 2.04812 2.05432 2.06411 2.07209 2.09193 2.09417 2.11092 2.11431 2.12577 2.14239 2.14811 2.15363 2.17633 2.17792 2.18207 2.19826 2.21969 2.22978 2.24288 2.25308 2.26954 2.29356 2.31210 2.32228 2.32614 2.34900 2.35035 2.37210 2.38763 2.39925 2.41194 2.42633 2.44193 2.45150 2.46367 2.47000 2.48288 2.49354 2.49743 2.50411 2.51113 2.51585 2.52272 2.53262 2.54082 2.55051 2.55360 2.55788 2.56001 2.56800 2.57662 2.57845 2.59252 2.60461 2.61257 2.61628 2.62391 2.63361 2.63819 2.64224 2.64897 2.66073 2.66344 2.67237 2.67677 2.69590 2.70320 2.70993 2.71798 2.73033 2.73599 2.74652 2.75798 2.77108 2.77297 2.78070 2.78938 2.79916 2.83459 2.83928 2.85009 2.85530 2.86800 2.87330 2.87682 2.88195 2.88657 2.89216 2.90077 2.91604 2.93267 2.93537 2.94604 2.95675 2.96448 2.98220 2.99313 3.00731 3.01226 3.02495 3.05646 3.06823 3.07870 3.08473 3.09000 3.11142 3.11892 3.12573 3.13547 3.16142 3.17017 3.20109 3.20591 3.22514 3.23026 3.23919 3.26131 3.28452 3.30987 3.31653 3.34371 3.36074 3.36737 3.36867 3.44996 3.48920 3.52189 3.53612 3.58433 3.62096 3.65698 3.66630 3.67334 3.70028 3.76787 3.76931 3.80262 3.80874 3.81742 3.83140 3.83611 3.84223 3.84622 3.85467 3.85833 3.86785 3.89876 3.92852 4.04850 4.07352 4.14382 4.15112 4.19136 4.22487 4.27258 4.28161 4.31485 4.40218 4.40862 4.53702 4.57187 4.59701 5.07085 5.08985 5.11366 5.21310 5.29244 5.39812 5.65813 5.72416 5.89067 23.54980 23.64439 23.69797 23.80761 23.82664 23.86061 23.87244 23.89262 23.91352 23.94146 23.95008 23.97629 23.98509 23.99687 23.99951 24.01826 24.20546 24.24816 25.12511 49.93038 50.01207 50.02135 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 0.106018 -0.348876 -0.445054 0.269528 0.555053 -0.127800 -0.597074 -0.590173 -0.193950 -0.403586 0.150487 -0.318715 -0.645113 -0.778005 -0.221046 0.211029 0.535346 -0.172196 -0.643440 -0.003998 0.551964 -1.183907 0.169331 0.191860 0.159760 0.162857 0.155962 0.163477 0.154527 0.160756 0.139383 0.237273 0.244959 0.226088 0.158404 0.151030 0.160446 0.163062 0.164161 0.152384 0.192373 0.196401 0.174047 0.197776 0.210867 0.206325 -0.00000 1.90684963e+00 2.20988335e+00 5.33859959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8467 5.6170 1.3569 7.5420 -148.6758 -132.9714 -129.2109 -20.6791 4.3765 -7.9748 -11.7231 3.9813 7.7418 -20.6791 4.3765 -7.9748 232.4373 20.5312 21.6222 28.4939 118.3363 -8.8181 -24.9612 5.9229 -1.0889 18.7992 -12420.3840 -1644.4537 -1145.4442 -403.7422 -82.5387 -104.2334 -36.8791 -106.5230 -1.7435 -2369.0337 -2012.8240 -490.3515 -121.2843 20.3279 20.0670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -964.3842634 4.169E-9 6.98E-6 -7.9444038,-0.1909037,8.1353075,14.4831882,6.8230564,4.4786631 C01 [X(C19H24O3)] -1.8511717 2.3189724 -0.014017 0.000017024 0.000015906 -0.000019952 0.000003335 0.000017593 -0.000017360 -0.000003837 0.000001313 -0.000000247 0.000002333 -0.000005480 0.000000569 0.000016088 -0.000007569 -0.000011827 -0.000009606 0.000010477 0.000004430 0.000002193 0.000009756 -0.000003209 -0.000004255 -0.000002852 -0.000003210 0.000001318 -0.000000429 0.000003665 -0.000023528 -0.000030928 0.000026242 -0.000004504 0.000005573 0.000002887 0.000010545 -0.000009344 0.000024998 0.000002630 -0.000004282 -0.000000392 0.000002864 0.000001967 -0.000001984 -0.000007519 0.000009487 -0.000002119 -0.000000773 0.000000606 -0.000004968 -0.000007172 0.000008045 -0.000001728 0.000011999 -0.000016484 0.000005452 -0.000000286 -0.000007426 0.000002274 0.000000555 0.000003263 0.000004014 -0.000002275 -0.000002484 -0.000004759 -0.000000354 -0.000004005 0.000001663 -0.000001241 0.000002716 0.000003189 -0.000001375 -0.000000244 0.000000635 0.000000514 -0.000000333 0.000001569 -0.000000578 -0.000001555 -0.000002558 -0.000001738 -0.000000588 0.000003790 -0.000000068 -0.000001001 -0.000001038 0.000002999 0.000000235 -0.000003319 -0.000000674 0.000002096 0.000000424 -0.000001971 0.000001477 -0.000001761 -0.000006994 0.000000586 -0.000004536 0.000000042 -0.000002992 -0.000000157 0.000001490 -0.000002247 -0.000001519 0.000000122 0.000002007 -0.000000888 0.000001163 0.000002900 -0.000001352 -0.000000650 0.000001679 -0.000001556 -0.000001269 -0.000000712 -0.000000148 -0.000000777 0.000001771 -0.000001045 -0.000002553 0.000001404 -0.000000690 -0.000002121 -0.000000471 0.000000741 0.000001187 0.000002808 -0.000001235 0.000002324 -0.000000523 0.000001968 0.000001403 -0.000001786 0.000002231 0.000002468 0.000000339 0.000001029 0.000001524 -0.000000269 0.000001784 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:.4059,.1676,.2056;-.9047,-1.2209,1.4086;4.4826,-2.0486,.2944;-2.656,-1.0652,-1.2401;-3.2918,-.2564,-.1365;-1.8127,-.0302,-.477;-2.432,-2.5453,-1.0001;-2.943,-.7342,-2.6926;-4.2623,.8343,-.3779;-.7744,-.4395,.481;-5.3474,1.1218,.3592;1.5293,-.1542,1.07;-6.2488,2.2724,-.0112;-5.7829,.3683,1.5887;2.1471,-1.522,.7709;2.6195,.8545,.7867;3.7864,.2431,.4948;3.6031,-1.2137,.4877;2.328,2.3076,.8781;5.1266,.8696,.2104;5.3944,.9775,-1.2245;5.601,1.0632,-2.4076;-3.4251,-.8178,.7808;-1.5696,.8622,-1.0398;-1.5656,-2.9006,-1.5674;-3.309,-3.1036,-1.3425;-2.2718,-2.7777,.0525;-2.1432,-1.1248,-3.3292;-3.0232,.3385,-2.8729;-3.8811,-1.2044,-3.0052;-4.0619,1.4601,-1.2438;1.1956,-.0664,2.1062;1.6938,-1.9702,-.1168;2.0561,-2.2324,1.5935;-6.3089,2.9961,.8105;-5.9029,2.7952,-.9058;-7.2718,1.9205,-.1905;-5.8296,1.0455,2.4496;-6.7965,-.0256,1.4492;-5.1299,-.4651,1.8479;1.8831,2.5382,1.852;1.5854,2.5825,.1218;3.2164,2.9219,.7338;5.1874,1.8613,.6651;5.9085,.2566,.6711;5.787,1.1395,-3.4548; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Prallethrin_RR CONF68 water 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:.4059,.1676,.2056;-.9047,-1.2209,1.4086;4.4826,-2.0486,.2944;-2.656,-1.0652,-1.2401;-3.2918,-.2564,-.1366;-1.8127,-.0302,-.477;-2.432,-2.5453,-1.0001;-2.943,-.7342,-2.6926;-4.2623,.8343,-.3779;-.7744,-.4395,.481;-5.3474,1.1218,.3592;1.5293,-.1542,1.07;-6.2488,2.2724,-.0112;-5.7829,.3683,1.5887;2.1471,-1.522,.7709;2.6195,.8545,.7867;3.7864,.2431,.4948;3.6031,-1.2137,.4877;2.328,2.3076,.8781;5.1266,.8696,.2104;5.3944,.9775,-1.2245;5.601,1.0632,-2.4076;-3.4251,-.8178,.7808;-1.5696,.8622,-1.0398;-1.5656,-2.9006,-1.5674;-3.309,-3.1036,-1.3425;-2.2718,-2.7777,.0525;-2.1432,-1.1248,-3.3292;-3.0232,.3385,-2.8729;-3.8811,-1.2044,-3.0052;-4.0619,1.4601,-1.2438;1.1956,-.0664,2.1062;1.6938,-1.9702,-.1168;2.0561,-2.2324,1.5935;-6.3089,2.9961,.8105;-5.9029,2.7952,-.9058;-7.2718,1.9205,-.1905;-5.8296,1.0455,2.4496;-6.7965,-.0256,1.4492;-5.1299,-.4651,1.8479;1.8831,2.5382,1.852;1.5854,2.5825,.1218;3.2164,2.9219,.7338;5.1874,1.8613,.6651;5.9085,.2566,.6711;5.787,1.1395,-3.4548; Optimization Prallethrin_RR CONF68 water 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 1.3556 1.4535 1.2199 1.2279 1.5087 1.5378 1.5161 1.5171 1.5345 1.4798 1.0837 1.4707 1.0827 1.0949 1.0946 1.0897 1.0943 1.0907 1.0949 1.343 1.0869 1.5078 1.5063 1.5304 1.5121 1.0922 1.0966 1.0924 1.0966 1.0964 1.0963 1.09 1.5151 1.0929 1.0906 1.3493 1.4849 1.4683 1.5065 1.0952 1.095 1.0897 1.4637 1.0927 1.0951 1.204 1.0663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 116.94 118.0228 120.2432 119.8285 115.5958 113.1115 123.5159 113.1621 119.1655 112.5052 116.0511 121.5422 114.8324 119.6631 116.9484 114.1679 110.5935 109.268 112.5126 107.8364 108.3611 108.1306 109.931 112.7525 109.9828 107.9725 107.8691 108.1869 126.7385 115.6823 117.5791 122.296 110.9632 126.7395 120.7657 125.0644 114.1699 113.1817 107.347 108.0729 105.5816 112.3721 110.1474 110.6257 112.1534 110.6684 108.3675 106.4507 108.3695 110.1352 110.068 113.7932 106.4063 108.1197 108.025 104.038 110.968 113.6459 109.2827 110.7142 108.1159 111.2091 119.9816 128.7969 110.0393 128.4437 121.5165 125.4043 125.8706 108.7232 109.9089 109.6561 112.5434 106.6114 109.2777 108.6599 112.2398 110.3874 108.8441 109.3221 108.8462 107.0513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.3247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1625 180.0587 180.0202 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 0.089 -179.5183 76.7786 -167.1246 -48.3405 -142.3739 6.5268 3.215 152.1157 0.5756 145.0021 -140.3528 4.0737 -150.7832 90.6636 -29.4508 -80.5499 160.897 40.7826 61.2771 -57.2761 -177.3905 158.0256 37.4956 -83.3441 88.701 -31.8289 -152.6686 -54.8218 -175.3518 63.8085 134.6361 -10.2586 -6.2256 -151.1203 141.9934 -38.1268 -145.6246 34.2552 -6.0961 173.7836 128.094 -51.4917 -162.3619 18.0523 -16.5482 163.866 179.9399 -0.1371 0.0622 179.9852 -121.2028 -0.0868 121.0619 58.8663 179.9823 -58.869 121.3588 -121.6267 -0.2203 -58.7138 58.3008 179.7071 123.4117 6.0018 -116.0918 6.2737 -111.1362 126.7703 -113.8229 128.7671 6.6736 -126.7323 54.4402 -5.7183 175.4542 115.8292 -62.9982 174.4595 -5.0622 -66.9686 113.5097 52.0102 -127.5115 2.5524 -177.1874 -178.7507 1.5094 53.087 -63.7997 175.1276 -125.5104 117.6029 -3.4698 -177.7914 1.7275 1.9697 -178.5115 -98.0526 24.1779 141.396 82.234 -155.5354 -38.3173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00116 0.00117 0.00168 0.00171 0.00188 0.00232 0.00265 0.00300 0.00752 0.00852 0.01360 0.01451 0.01489 0.01806 0.01892 0.01934 0.02113 0.02363 0.02522 0.02596 0.02896 0.02998 0.03474 0.03721 0.03975 0.04063 0.04369 0.04419 0.04558 0.04575 0.04652 0.04738 0.05263 0.05307 0.05432 0.05548 0.05552 0.05750 0.05832 0.05868 0.06032 0.06296 0.06428 0.06447 0.06637 0.06839 0.08614 0.08802 0.09555 0.09772 0.11874 0.11951 0.12055 0.12128 0.12215 0.12438 0.12980 0.13203 0.13330 0.13665 0.13771 0.13979 0.14131 0.14208 0.14246 0.14414 0.14636 0.14779 0.15532 0.16014 0.16177 0.17086 0.17356 0.17706 0.17872 0.18805 0.19739 0.20046 0.20422 0.21204 0.21233 0.22419 0.22731 0.23375 0.23804 0.25545 0.26150 0.27355 0.27659 0.28804 0.30070 0.31225 0.31486 0.31696 0.31834 0.32035 0.32315 0.32381 0.32426 0.32665 0.32796 0.32819 0.32913 0.33020 0.33235 0.33397 0.33471 0.33560 0.33612 0.33718 0.34046 0.34069 0.34276 0.34337 0.34429 0.34481 0.34730 0.34866 0.35089 0.35146 0.35636 0.35650 0.38128 0.39281 0.40278 0.43746 0.54956 0.61412 0.73765 0.78002 1.07699 Angle between quadratic step and forces= 77.86 degrees. 1 2 0.00045343 0.00000026 0.00000025 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.56168 2.74675 2.30528 2.32047 2.85101 2.90594 2.86497 2.86684 2.89985 2.79641 2.04796 2.77930 2.04601 2.06902 2.06844 2.05927 2.06786 2.06111 2.06905 2.53792 2.05403 2.84937 2.84654 2.89197 2.85738 2.06398 2.07237 2.06439 2.07225 2.07184 2.07179 2.05972 2.86305 2.06536 2.06097 2.54984 2.80598 2.77467 2.84680 2.06966 2.06917 2.05932 2.76603 2.06492 2.06945 2.27526 2.01498 2.04099 2.05989 2.09864 2.09140 2.01753 1.97417 2.15576 1.97505 2.07983 1.96359 2.02547 2.12131 2.00420 2.08852 2.04113 1.99261 1.93022 1.90709 1.96372 1.88210 1.89126 1.88723 1.91866 1.96790 1.91956 1.88448 1.88267 1.88822 2.21200 2.01904 2.05214 2.13447 1.93667 2.21202 2.10776 2.18278 1.99264 1.97539 1.87356 1.88623 1.84275 1.96126 1.92243 1.93078 1.95745 1.93153 1.89137 1.85792 1.89141 1.92222 1.92105 1.98607 1.85714 1.88705 1.88539 1.81581 1.93676 1.98350 1.90734 1.93233 1.88698 1.94096 2.09407 2.24793 1.92055 2.24176 2.12086 2.18872 2.19686 1.89758 1.91827 1.91386 1.96425 1.86072 1.90726 1.89647 1.95895 1.92662 1.89969 1.90803 1.89973 1.86840 3.12981 3.14443 3.14262 3.14194 0.00155 -3.13318 1.34004 -2.91687 -0.84370 -2.48489 0.11391 0.05611 2.65492 0.01005 2.53076 -2.44962 0.07110 -2.63166 1.58238 -0.51401 -1.40586 2.80818 0.71179 1.06949 -0.99966 -3.09605 2.75807 0.65442 -1.45463 1.54812 -0.55552 -2.66457 -0.95682 -3.06047 1.11367 2.34984 -0.17905 -0.10866 -2.63755 2.47825 -0.66544 -2.54163 0.59787 -0.10640 3.03310 2.23566 -0.89870 -2.83375 0.31507 -0.28882 2.86000 3.14054 -0.00239 0.00109 3.14133 -2.11539 -0.00152 2.11293 1.02741 3.14128 -1.02746 2.11811 -2.12279 -0.00385 -1.02475 1.01754 3.13648 2.15394 0.10475 -2.02618 0.10950 -1.93969 2.21256 -1.98658 2.24741 0.11648 -2.21190 0.95016 -0.09980 3.06225 2.02160 -1.09953 3.04489 -0.08835 -1.16882 1.98112 0.90775 -2.22549 0.04455 -3.09250 -3.11979 0.02634 0.92654 -1.11352 3.05655 -2.19057 2.05256 -0.06056 -3.10304 0.03015 0.03438 -3.11561 -1.71134 0.42198 2.46783 1.43525 -2.71461 -0.66876 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00006 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00009 0.00001 -0.00000 -0.00007 0.00008 0.00000 0.00003 0.00005 -0.00002 0.00000 -0.00005 -0.00012 0.00003 -0.00004 0.00005 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00008 -0.00005 0.00001 0.00007 0.00007 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00004 -0.00007 -0.00007 0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00018 -0.00016 0.00033 0.00028 0.00029 -0.00013 -0.00009 -0.00012 -0.00008 -0.00002 -0.00007 -0.00004 -0.00009 0.00074 0.00073 0.00073 0.00068 0.00068 0.00067 0.00073 0.00073 0.00072 0.00068 0.00068 0.00068 0.00067 0.00068 0.00068 0.00069 0.00069 0.00069 0.00008 -0.00004 0.00020 0.00008 0.00024 0.00019 0.00028 0.00022 0.00017 0.00012 -0.00036 -0.00034 -0.00042 -0.00040 -0.00030 -0.00029 -0.00009 -0.00011 -0.00004 -0.00006 -0.00017 -0.00019 -0.00017 -0.00016 -0.00017 -0.00016 -0.00031 -0.00032 -0.00033 -0.00032 -0.00033 -0.00034 -0.00015 -0.00016 -0.00016 -0.00005 -0.00005 -0.00006 -0.00018 -0.00019 -0.00019 0.00015 0.00005 0.00009 -0.00002 0.00022 0.00012 0.00005 0.00000 0.00009 0.00003 0.00003 -0.00002 -0.00009 -0.00019 0.00002 -0.00008 -0.00143 -0.00147 -0.00136 -0.00155 -0.00159 -0.00148 0.00000 0.00005 0.00009 0.00015 -0.00001 0.00000 0.00002 -0.00012 -0.00011 -0.00009 0.00009 0.00008 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00006 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00009 0.00001 -0.00000 -0.00007 0.00008 0.00000 0.00003 0.00005 -0.00002 0.00000 -0.00005 -0.00012 0.00003 -0.00004 0.00005 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00008 -0.00005 0.00001 0.00007 0.00007 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00004 -0.00007 -0.00007 0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00018 -0.00016 0.00033 0.00028 0.00029 -0.00013 -0.00009 -0.00012 -0.00008 -0.00002 -0.00007 -0.00004 -0.00009 0.00074 0.00073 0.00073 0.00068 0.00068 0.00067 0.00073 0.00073 0.00072 0.00068 0.00068 0.00068 0.00067 0.00068 0.00068 0.00069 0.00069 0.00069 0.00008 -0.00004 0.00020 0.00008 0.00024 0.00019 0.00028 0.00022 0.00017 0.00012 -0.00036 -0.00034 -0.00042 -0.00040 -0.00030 -0.00029 -0.00009 -0.00011 -0.00004 -0.00006 -0.00017 -0.00019 -0.00017 -0.00016 -0.00017 -0.00016 -0.00031 -0.00032 -0.00033 -0.00032 -0.00033 -0.00034 -0.00015 -0.00016 -0.00016 -0.00005 -0.00005 -0.00006 -0.00018 -0.00019 -0.00019 0.00015 0.00005 0.00009 -0.00002 0.00022 0.00012 0.00005 0.00000 0.00009 0.00003 0.00003 -0.00002 -0.00009 -0.00019 0.00002 -0.00008 -0.00143 -0.00147 -0.00136 -0.00155 -0.00159 -0.00148 0.00000 0.00005 0.00009 0.00015 -0.00001 0.00000 0.00002 -0.00012 -0.00011 -0.00009 2.56178 2.74683 2.30523 2.32046 2.85100 2.90596 2.86496 2.86685 2.89979 2.79642 2.04797 2.77931 2.04600 2.06902 2.06845 2.05929 2.06786 2.06112 2.06905 2.53793 2.05404 2.84936 2.84653 2.89194 2.85736 2.06396 2.07237 2.06439 2.07225 2.07184 2.07179 2.05972 2.86307 2.06536 2.06097 2.54983 2.80598 2.77471 2.84680 2.06965 2.06918 2.05932 2.76604 2.06492 2.06945 2.27526 2.01498 2.04090 2.05989 2.09864 2.09133 2.01761 1.97417 2.15579 1.97510 2.07981 1.96359 2.02542 2.12119 2.00424 2.08848 2.04118 1.99265 1.93023 1.90710 1.96372 1.88209 1.89125 1.88723 1.91866 1.96792 1.91955 1.88446 1.88268 1.88822 2.21202 2.01904 2.05212 2.13445 1.93668 2.21202 2.10775 2.18279 1.99264 1.97537 1.87348 1.88618 1.84275 1.96134 1.92251 1.93078 1.95745 1.93154 1.89135 1.85791 1.89141 1.92225 1.92103 1.98608 1.85712 1.88704 1.88539 1.81582 1.93678 1.98352 1.90733 1.93230 1.88695 1.94098 2.09407 2.24793 1.92055 2.24177 2.12086 2.18873 2.19687 1.89755 1.91832 1.91385 1.96424 1.86073 1.90729 1.89640 1.95889 1.92665 1.89973 1.90806 1.89971 1.86839 3.12981 3.14446 3.14267 3.14191 0.00138 -3.13335 1.34037 -2.91660 -0.84341 -2.48502 0.11383 0.05599 2.65484 0.01003 2.53070 -2.44966 0.07101 -2.63093 1.58311 -0.51328 -1.40518 2.80886 0.71246 1.07022 -0.99893 -3.09532 2.75874 0.65510 -1.45395 1.54880 -0.55484 -2.66389 -0.95613 -3.05978 1.11436 2.34992 -0.17909 -0.10846 -2.63746 2.47849 -0.66525 -2.54135 0.59809 -0.10623 3.03322 2.23531 -0.89904 -2.83417 0.31467 -0.28913 2.85971 3.14045 -0.00250 0.00104 3.14128 -2.11556 -0.00170 2.11276 1.02725 3.14111 -1.02762 2.11780 -2.12310 -0.00418 -1.02507 1.01721 3.13614 2.15379 0.10460 -2.02634 0.10945 -1.93974 2.21250 -1.98677 2.24723 0.11629 -2.21175 0.95021 -0.09972 3.06224 2.02182 -1.09941 3.04495 -0.08835 -1.16874 1.98115 0.90778 -2.22552 0.04446 -3.09269 -3.11976 0.02627 0.92511 -1.11498 3.05519 -2.19212 2.05097 -0.06204 -3.10304 0.03021 0.03447 -3.11547 -1.71135 0.42198 2.46785 1.43513 -2.71472 -0.66885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.002833 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.908348e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1724.7867267311 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 -0.0447872486 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.256738 0.000000 4.640931 5.563196 0.000000 3.603542 3.179192 7.367585 0.000000 3.737615 3.002663 7.989857 1.508692 0.000000 2.329650 2.407841 6.655713 1.537755 1.534535 0.000000 4.106937 3.144558 7.052161 1.516078 2.593047 2.642430 0.000000 4.519725 4.605563 8.110967 1.517066 2.623592 2.584933 2.530923 0.000000 4.751536 4.323090 9.232287 2.632761 1.479794 2.599589 3.893415 3.091668 0.000000 1.355585 1.219901 5.500920 2.625646 2.598416 1.470742 3.061893 3.854959 3.811194 0.000000 5.833983 5.131041 10.328821 3.818962 2.524088 3.810670 4.878024 4.305792 1.343010 4.833711 0.000000 1.453515 2.678996 3.593312 4.866598 4.970827 3.684763 5.068947 5.873224 6.051134 2.394931 7.030172 0.000000 6.983035 6.540542 11.572666 5.055458 3.892886 5.019820 6.225432 5.211347 2.479700 6.129047 1.507821 8.219294 0.000000 6.344647 5.133677 10.625244 4.453528 3.093905 4.493168 5.139916 5.254484 2.529250 5.192687 1.506323 7.349186 2.530305 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8.840556 7.315457 8.585581 8.636940 9.694747 6.555225 10.858911 4.635109 11.777650 11.541959 4.557909 3.429284 2.465975 3.307806 3.948820 1.463720 0.000000 5.883870 7.880670 4.270229 8.606513 9.272565 7.738564 8.918031 8.735661 10.072538 7.158787 11.292795 5.491288 12.150022 12.084960 5.358752 4.374497 3.519841 4.190290 4.801765 2.667690 1.204017 0.000000 3.997357 2.628564 8.017690 2.176431 1.083734 2.191434 2.672481 3.507679 2.184691 2.694296 2.763133 5.007070 4.260217 2.760113 5.616561 6.271742 7.294798 7.045523 6.547937 8.735269 9.221089 9.755792 0.000000 2.436409 3.282680 6.846969 2.221566 2.243419 1.082701 3.515135 2.677053 2.772959 2.153880 4.036923 3.884241 4.994172 4.990447 4.772496 4.569983 5.605810 5.779224 4.577996 6.811899 6.967375 7.302656 3.095131 0.000000 4.055201 3.480696 6.385361 2.159852 3.466841 3.080431 1.094880 2.802887 4.757791 3.298356 5.847575 4.906896 7.149418 6.199344 4.599206 6.095792 6.540682 5.812529 6.947379 7.884242 7.974905 8.232776 3.648342 3.799641 0.000000 5.186290 4.110197 8.031204 2.142844 3.092103 3.526083 1.094573 2.751412 4.164874 4.104420 4.990507 6.158577 6.270251 5.173556 6.061053 7.439570 8.057342 7.395846 8.123215 9.452855 9.613391 9.893644 3.122008 4.341015 1.769466 0.000000 3.983511 2.476228 6.797900 2.179706 2.726370 2.835421 1.089721 3.487329 4.146559 2.809439 4.975931 4.729339 6.428387 4.958293 4.649660 6.136551 6.784033 6.095113 6.906489 8.250092 8.631488 9.098666 2.387894 3.864574 1.771420 1.768595 0.000000 4.545660 4.897938 7.608160 2.151907 3.502301 3.072790 2.743341 1.094265 4.127742 4.106122 5.377600 5.812237 6.277400 6.297743 5.947701 6.598619 7.187118 6.899045 7.033737 8.328052 8.103355 8.099977 4.316193 3.085219 2.567257 3.036656 3.766181 0.000000 4.611413 5.025035 8.489129 2.184258 2.813115 2.709526 3.488973 1.090694 2.829505 4.112215 4.057414 6.042700 4.725920 5.246203 6.593200 6.745299 7.597447 7.590162 6.825085 8.729703 8.601195 8.667070 3.853315 2.397421 3.784200 3.777725 4.339673 1.767361 0.000000 5.529005 5.323605 9.030499 2.153033 3.078157 3.471100 2.813964 1.094892 3.347247 4.731746 4.345196 6.854364 5.163154 5.214749 7.120288 7.802267 8.551951 8.259155 8.121928 9.786712 9.693574 9.767754 3.832895 3.671057 3.210225 2.588166 3.796621 1.769594 1.770271 0.000000 4.871654 4.918454 9.364010 2.890215 2.182978 2.805028 4.331144 2.857582 1.086947 4.170210 2.082500 6.262716 2.638525 3.489544 7.176610 7.009392 8.130218 8.300608 6.786107 9.321612 9.468625 9.740835 3.113381 2.571147 5.035042 4.626371 4.779490 3.835552 2.234024 3.199111 0.000000 2.071383 2.496145 4.244569 5.199097 5.020200 3.965347 5.380806 6.371982 6.063861 2.581024 6.875670 1.092210 8.085312 7.011114 2.192563 2.148698 3.066756 3.119668 2.902832 4.463535 5.460198 6.407692 4.865426 4.290177 5.399362 6.435009 4.857147 6.466166 6.538611 7.293421 6.418270 0.000000 2.516506 3.104913 2.820037 4.582759 5.271924 4.023468 4.258220 5.446232 6.588477 2.965236 7.704931 2.175682 9.005310 8.017331 1.092939 3.106883 3.106819 2.140924 4.437565 4.467232 4.859093 5.451249 5.323267 4.418590 3.686936 5.273901 4.050469 5.075057 5.930880 6.325175 6.794476 2.968996 0.000000 3.226307 3.134264 2.758470 5.621039 5.957969 4.909556 5.193015 6.753195 7.294730 3.530470 8.221104 2.206879 9.583304 8.259130 1.090619 3.239933 3.213878 2.157256 4.604012 4.578519 5.421115 6.279797 5.718897 5.445734 4.853369 6.177651 4.626338 6.564575 7.235803 7.579893 7.688610 2.386401 1.767834 0.000000 7.311309 6.880878 11.923543 5.834609 4.536390 5.570706 7.001131 6.125084 3.205388 6.522429 2.154328 8.451595 1.096649 2.790700 9.587421 9.181707 10.468722 10.773804 8.664498 11.647002 12.049183 12.487506 4.781492 5.517077 7.932522 7.130320 7.085894 7.174390 5.605966 6.172381 3.410101 8.208209 9.463995 9.895626 0.000000 6.923920 6.816729 11.522155 5.055337 4.089254 4.989690 6.370006 4.940705 2.610629 6.219907 2.170067 8.236532 1.092427 3.482408 9.287187 8.902939 10.117192 10.410443 8.436019 11.251813 11.446991 11.730055 4.694419 4.746774 7.189720 6.458702 6.720162 5.947620 4.265896 4.948933 2.299140 8.224909 9.002277 9.740055 1.775118 0.000000 7.885249 7.277746 12.415866 5.596539 4.536782 5.804287 6.634936 5.660993 3.205033 6.945214 2.154816 9.129789 1.096587 2.791350 10.074254 9.996493 11.205708 11.337870 9.666803 12.449328 12.743274 13.090453 4.820599 5.861452 7.596022 6.501720 6.865277 6.740004 5.267760 5.402272 3.409546 8.995499 9.773669 10.365269 1.756773 1.775091 0.000000 6.684905 5.520397 10.979930 5.304751 3.850150 5.085086 6.028056 6.159710 3.239788 5.624522 2.146636 7.582635 2.781501 1.096373 8.546188 8.613340 9.845456 9.895923 8.402878 11.184064 11.810243 12.419805 3.469571 5.509722 7.063271 6.160223 5.746374 7.189842 6.058483 6.213974 4.115609 7.120892 8.501886 8.582629 2.592591 3.784983 3.133002 0.000000 7.311530 6.011951 11.517067 5.045410 3.853674 5.343096 5.603237 5.701372 3.240390 6.113404 2.145768 8.335436 2.777321 1.096346 9.093214 9.480243 10.629258 10.511328 9.435331 12.020648 12.520874 13.029123 3.527056 5.856916 6.687856 5.424945 5.476995 6.759705 5.748985 5.452556 4.115509 8.019127 8.849756 9.124641 3.126772 3.781773 2.588756 1.755850 0.000000 5.808892 4.314735 9.865148 4.002021 2.713030 4.074150 4.440393 5.046903 2.719520 4.565039 2.186724 6.711757 3.493138 1.089957 7.431823 7.932336 9.046220 8.870015 8.015521 10.471841 11.058139 11.644670 2.041915 4.772470 5.504617 4.522873 4.091546 6.013146 5.231665 5.065451 3.795499 6.343328 7.258692 7.404551 3.800818 4.337075 3.799151 1.770124 1.769040 0.000000 3.242280 4.701002 5.497441 6.568817 6.208332 5.067537 7.252296 7.392756 6.755846 4.220058 7.517676 2.825895 8.346881 7.971562 4.209963 2.124116 3.275950 4.346985 1.095218 3.999884 4.922358 5.843113 6.370839 4.805434 7.291570 8.306147 6.982861 7.514847 7.157853 8.415744 6.788951 2.705775 4.923219 4.780687 8.270624 8.263960 9.400314 7.878549 9.059309 7.629080 0.000000 2.688889 4.724686 5.465389 5.757642 5.649155 4.328053 6.610006 6.279152 6.123820 3.851024 7.089033 2.896872 7.841482 7.832404 4.193355 2.120739 3.233655 4.314660 1.094956 3.934730 4.347073 4.983079 6.091130 3.776593 6.545789 7.643997 6.604151 6.289341 5.936574 7.348537 5.917524 3.332668 4.560303 5.056735 7.935059 7.561442 8.887410 7.922350 8.878090 7.573859 1.756158 0.000000 3.970404 5.882325 5.147993 7.367438 7.294901 5.955926 8.049886 7.940136 7.843775 5.223961 8.759019 3.524427 9.516708 9.393591 4.570916 2.152457 2.749157 4.160892 1.089743 2.852132 3.515593 4.359976 7.622183 5.503985 7.878167 9.121300 7.941671 7.849158 7.656056 9.021136 7.682606 3.859668 5.193753 5.352713 9.525906 9.266392 10.576403 9.396566 10.462216 9.076048 1.781883 1.774827 0.000000 5.093366 6.867788 3.990204 8.585687 8.776310 7.340533 8.958003 9.171376 9.562365 6.393054 10.565188 4.196152 11.463563 11.109876 4.549928 2.760857 2.147169 3.463675 2.901880 1.092709 2.096405 3.201522 9.020352 7.040008 8.559434 10.043359 8.805424 8.866181 9.069187 10.252169 9.452776 4.661270 5.243844 5.236887 11.553063 11.239838 12.488689 11.190357 12.156837 10.642301 3.575597 3.713447 2.239242 0.000000 5.522935 7.010465 2.736655 8.874184 9.249876 7.811316 8.955824 9.520738 10.241018 6.721780 11.293438 4.416444 12.342156 11.727865 4.161955 3.344853 2.129410 2.740462 4.131530 1.095106 2.092204 3.197400 9.395911 7.695147 8.416753 10.015344 8.746828 9.096164 9.609419 10.558647 10.223705 4.937166 4.831538 4.678325 12.521520 12.183562 13.312812 11.898241 12.731910 11.124423 4.775310 4.939690 3.788756 1.759273 0.000000 6.580167 8.602467 5.091307 9.002767 9.766393 8.245586 9.335647 8.961239 10.514130 7.812503 11.769526 6.346217 12.569861 12.644863 6.179734 5.301299 4.517173 5.084256 5.665912 3.733965 2.270295 1.066280 10.326372 7.747770 8.599148 10.256771 9.622317 8.248064 8.865584 9.958261 10.099075 7.311616 6.129171 7.125566 12.959514 12.078513 13.483213 13.031309 13.555415 12.242219 6.734795 5.703243 5.227691 4.225405 4.220996 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:-.5398,.234,-.1811;.7432,-.8813,-1.6652;-4.6685,-1.8036,-.7644;2.4834,-1.3675,.9506;3.1446,-.3478,.0567;1.6696,-.1671,.4394;2.2248,-2.75,.3846;2.7704,-1.3782,2.4403;4.14,.6364,.5366;.6269,-.325,-.5858;5.2358,1.0549,-.1174;-1.666,.1424,-1.0955;6.1628,2.0702,.5017;5.6595,.5858,-1.4847;-2.3184,-1.2418,-1.1109;-2.7329,1.0887,-.5928;-3.9159,.4566,-.4455;-3.768,-.9687,-.7655;-2.4056,2.5175,-.3558;-5.2419,1.0365,-.0275;-5.5148,.8263,1.3951;-5.7258,.6495,2.5672;3.2693,-.6922,-.9633;1.4452,.5821,1.1881;1.347,-3.2019,.8578;3.086,-3.3925,.5929;2.0647,-2.7362,-.6933;1.9579,-1.8816,2.9731;2.8756,-.3756,2.8568;3.695,-1.9297,2.6393;3.9501,1.0567,1.5208;-1.3245,.4522,-2.0856;-1.8809,-1.8889,-.3465;-2.2402,-1.7515,-2.072;6.2449,2.9581,-.1367;5.8248,2.3874,1.4909;7.176,1.6617,.5972;5.7273,1.4375,-2.1717;6.6625,.1455,-1.4373;4.9879,-.1516,-1.9243;-1.95,2.9496,-1.2531;-1.6607,2.5972,.4428;-3.2797,3.1057,-.0773;-5.2762,2.1062,-.2481;-6.036,.5622,-.6139;-5.9155,.4935,3.6048; 0.5523721 0.1090669 0.1060589 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384263382729 -964.384263383 1 9.601091590680e+02 -5.694184176129e+03 2.044931202801e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14290 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 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= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.40D+02 5.70D+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= 3.43D+01 1.17D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.60D-01 8.36D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.74D-03 4.29D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 4.50D-06 1.51D-04. 111 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 7.83D-09 8.74D-06. 39 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.15D-11 4.00D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.47D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 843 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.216 39.728 315.140 -24.088 -2.017 308.844 367.262 41.715 314.860 -25.615 -4.836 321.650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43284.500S Fri Sep 6 12:10:20 2024 -19.17723 -19.12432 -19.12212 -10.31384 -10.27019 -10.24629 -10.21371 -10.20309 -10.19891 -10.19476 -10.18757 -10.18433 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11677 -1.05304 -1.03082 -0.88563 -0.87683 -0.80751 -0.80536 -0.76347 -0.74927 -0.73601 -0.71504 -0.69144 -0.68654 -0.68486 -0.67817 -0.63269 -0.58138 -0.56485 -0.55573 -0.54249 -0.53566 -0.52120 -0.50475 -0.49707 -0.48417 -0.47343 -0.46798 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39755 -0.39641 -0.39048 -0.38459 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35110 -0.32773 -0.32234 -0.31993 -0.29835 -0.29078 -0.28473 -0.28220 -0.27453 -0.26673 -0.22748 -0.06497 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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 0.106018 -0.348876 -0.445054 0.269528 0.555053 -0.127800 -0.597074 -0.590173 -0.193950 -0.403586 0.150487 -0.318715 -0.645113 -0.778005 -0.221046 0.211029 0.535346 -0.172196 -0.643440 -0.003998 0.551964 -1.183907 0.169331 0.191860 0.159760 0.162857 0.155962 0.163477 0.154527 0.160756 0.139383 0.237273 0.244959 0.226088 0.158404 0.151030 0.160446 0.163062 0.164161 0.152384 0.192373 0.196401 0.174047 0.197776 0.210867 0.206325 -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 0.106018 -0.348876 -0.445054 0.269528 0.724384 0.064060 -0.118495 -0.111413 -0.054567 -0.403586 0.150487 -0.081443 -0.175233 -0.298398 0.250001 0.211029 0.535346 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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:.4059,.1676,.2056;-.9047,-1.2209,1.4086;4.4826,-2.0486,.2944;-2.656,-1.0652,-1.2401;-3.2918,-.2564,-.1366;-1.8127,-.0302,-.477;-2.432,-2.5453,-1.0001;-2.943,-.7342,-2.6926;-4.2623,.8343,-.3779;-.7744,-.4395,.481;-5.3474,1.1218,.3592;1.5293,-.1542,1.07;-6.2488,2.2724,-.0112;-5.7829,.3683,1.5887;2.1471,-1.522,.7709;2.6195,.8545,.7867;3.7864,.2431,.4948;3.6031,-1.2137,.4877;2.328,2.3076,.8781;5.1266,.8696,.2104;5.3944,.9775,-1.2245;5.601,1.0632,-2.4076;-3.4251,-.8178,.7808;-1.5696,.8622,-1.0398;-1.5656,-2.9006,-1.5674;-3.309,-3.1036,-1.3425;-2.2718,-2.7777,.0525;-2.1432,-1.1248,-3.3292;-3.0232,.3385,-2.8729;-3.8811,-1.2044,-3.0052;-4.0619,1.4601,-1.2438;1.1956,-.0664,2.1062;1.6938,-1.9702,-.1168;2.0561,-2.2324,1.5935;-6.3089,2.9961,.8105;-5.9029,2.7952,-.9058;-7.2718,1.9205,-.1905;-5.8296,1.0455,2.4496;-6.7965,-.0256,1.4492;-5.1299,-.4651,1.8479;1.8831,2.5382,1.852;1.5854,2.5825,.1218;3.2164,2.9219,.7338;5.1874,1.8613,.6651;5.9085,.2566,.6711;5.787,1.1395,-3.4548; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prallethrin_RR CONF68 water 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 1724.7867267311 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 -0.0447872486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256738 0.000000 4.640931 5.563196 0.000000 3.603542 3.179192 7.367585 0.000000 3.737615 3.002663 7.989857 1.508692 0.000000 2.329650 2.407841 6.655713 1.537755 1.534535 0.000000 4.106937 3.144558 7.052161 1.516078 2.593047 2.642430 0.000000 4.519725 4.605563 8.110967 1.517066 2.623592 2.584933 2.530923 0.000000 4.751536 4.323090 9.232287 2.632761 1.479794 2.599589 3.893415 3.091668 0.000000 1.355585 1.219901 5.500920 2.625646 2.598416 1.470742 3.061893 3.854959 3.811194 0.000000 5.833983 5.131041 10.328821 3.818962 2.524088 3.810670 4.878024 4.305792 1.343010 4.833711 0.000000 1.453515 2.678996 3.593312 4.866598 4.970827 3.684763 5.068947 5.873224 6.051134 2.394931 7.030172 0.000000 6.983035 6.540542 11.572666 5.055458 3.892886 5.019820 6.225432 5.211347 2.479700 6.129047 1.507821 8.219294 0.000000 6.344647 5.133677 10.625244 4.453528 3.093905 4.493168 5.139916 5.254484 2.529250 5.192687 1.506323 7.349186 2.530305 0.000000 2.491182 3.132193 2.441079 5.227137 5.657420 4.411611 5.015091 6.206858 6.924738 3.129102 7.957839 1.530363 9.246641 8.193061 0.000000 2.389479 4.136957 3.484436 5.968667 6.085230 4.692995 6.345775 6.750631 6.979685 3.645135 7.982913 1.512058 9.016355 8.454609 2.423110 0.000000 3.393694 4.998505 2.403470 6.799053 7.123835 5.689381 6.976985 7.509966 8.117436 4.611691 9.177042 2.362876 10.250863 9.632450 2.424756 1.349317 0.000000 3.494226 4.600943 1.227941 6.494975 6.988975 5.626904 6.356816 7.293527 8.173628 4.445517 9.251153 2.400466 10.462433 9.581864 1.515059 2.309615 1.468295 0.000000 2.953988 4.814757 4.894838 6.379860 6.259771 4.944343 7.052280 7.055845 6.868703 4.162811 7.783761 2.595204 8.622816 8.369696 3.835397 1.484861 2.556592 3.765356 0.000000 4.772593 6.494801 2.989581 8.149665 8.500423 7.031056 8.382045 8.724550 9.407354 6.050554 10.478138 3.837627 11.463731 11.007634 3.861553 2.572490 1.506459 2.595737 3.216534 0.000000 5.252240 7.172512 3.506513 8.305552 8.840556 7.315457 8.585581 8.636940 9.694747 6.555225 10.858911 4.635109 11.777650 11.541959 4.557909 3.429284 2.465975 3.307806 3.948820 1.463720 0.000000 5.883870 7.880670 4.270229 8.606513 9.272565 7.738564 8.918031 8.735661 10.072538 7.158787 11.292795 5.491288 12.150022 12.084960 5.358752 4.374497 3.519841 4.190290 4.801765 2.667690 1.204017 0.000000 3.997357 2.628564 8.017690 2.176431 1.083734 2.191434 2.672481 3.507679 2.184691 2.694296 2.763133 5.007070 4.260217 2.760113 5.616561 6.271742 7.294798 7.045523 6.547937 8.735269 9.221089 9.755792 0.000000 2.436409 3.282680 6.846969 2.221566 2.243419 1.082701 3.515135 2.677053 2.772959 2.153880 4.036923 3.884241 4.994172 4.990447 4.772496 4.569983 5.605810 5.779224 4.577996 6.811899 6.967375 7.302656 3.095131 0.000000 4.055201 3.480696 6.385361 2.159852 3.466841 3.080431 1.094880 2.802887 4.757791 3.298356 5.847575 4.906896 7.149418 6.199344 4.599206 6.095792 6.540682 5.812529 6.947379 7.884242 7.974905 8.232776 3.648342 3.799641 0.000000 5.186290 4.110197 8.031204 2.142844 3.092103 3.526083 1.094573 2.751412 4.164874 4.104420 4.990507 6.158577 6.270251 5.173556 6.061053 7.439570 8.057342 7.395846 8.123215 9.452855 9.613391 9.893644 3.122008 4.341015 1.769466 0.000000 3.983511 2.476228 6.797900 2.179706 2.726370 2.835421 1.089721 3.487329 4.146559 2.809439 4.975931 4.729339 6.428387 4.958293 4.649660 6.136551 6.784033 6.095113 6.906489 8.250092 8.631488 9.098666 2.387894 3.864574 1.771420 1.768595 0.000000 4.545660 4.897938 7.608160 2.151907 3.502301 3.072790 2.743341 1.094265 4.127742 4.106122 5.377600 5.812237 6.277400 6.297743 5.947701 6.598619 7.187118 6.899045 7.033737 8.328052 8.103355 8.099977 4.316193 3.085219 2.567257 3.036656 3.766181 0.000000 4.611413 5.025035 8.489129 2.184258 2.813115 2.709526 3.488973 1.090694 2.829505 4.112215 4.057414 6.042700 4.725920 5.246203 6.593200 6.745299 7.597447 7.590162 6.825085 8.729703 8.601195 8.667070 3.853315 2.397421 3.784200 3.777725 4.339673 1.767361 0.000000 5.529005 5.323605 9.030499 2.153033 3.078157 3.471100 2.813964 1.094892 3.347247 4.731746 4.345196 6.854364 5.163154 5.214749 7.120288 7.802267 8.551951 8.259155 8.121928 9.786712 9.693574 9.767754 3.832895 3.671057 3.210225 2.588166 3.796621 1.769594 1.770271 0.000000 4.871654 4.918454 9.364010 2.890215 2.182978 2.805028 4.331144 2.857582 1.086947 4.170210 2.082500 6.262716 2.638525 3.489544 7.176610 7.009392 8.130218 8.300608 6.786107 9.321612 9.468625 9.740835 3.113381 2.571147 5.035042 4.626371 4.779490 3.835552 2.234024 3.199111 0.000000 2.071383 2.496145 4.244569 5.199097 5.020200 3.965347 5.380806 6.371982 6.063861 2.581024 6.875670 1.092210 8.085312 7.011114 2.192563 2.148698 3.066756 3.119668 2.902832 4.463535 5.460198 6.407692 4.865426 4.290177 5.399362 6.435009 4.857147 6.466166 6.538611 7.293421 6.418270 0.000000 2.516506 3.104913 2.820037 4.582759 5.271924 4.023468 4.258220 5.446232 6.588477 2.965236 7.704931 2.175682 9.005310 8.017331 1.092939 3.106883 3.106819 2.140924 4.437565 4.467232 4.859093 5.451249 5.323267 4.418590 3.686936 5.273901 4.050469 5.075057 5.930880 6.325175 6.794476 2.968996 0.000000 3.226307 3.134264 2.758470 5.621039 5.957969 4.909556 5.193015 6.753195 7.294730 3.530470 8.221104 2.206879 9.583304 8.259130 1.090619 3.239933 3.213878 2.157256 4.604012 4.578519 5.421115 6.279797 5.718897 5.445734 4.853369 6.177651 4.626338 6.564575 7.235803 7.579893 7.688610 2.386401 1.767834 0.000000 7.311309 6.880878 11.923543 5.834609 4.536390 5.570706 7.001131 6.125084 3.205388 6.522429 2.154328 8.451595 1.096649 2.790700 9.587421 9.181707 10.468722 10.773804 8.664498 11.647002 12.049183 12.487506 4.781492 5.517077 7.932522 7.130320 7.085894 7.174390 5.605966 6.172381 3.410101 8.208209 9.463995 9.895626 0.000000 6.923920 6.816729 11.522155 5.055337 4.089254 4.989690 6.370006 4.940705 2.610629 6.219907 2.170067 8.236532 1.092427 3.482408 9.287187 8.902939 10.117192 10.410443 8.436019 11.251813 11.446991 11.730055 4.694419 4.746774 7.189720 6.458702 6.720162 5.947620 4.265896 4.948933 2.299140 8.224909 9.002277 9.740055 1.775118 0.000000 7.885249 7.277746 12.415866 5.596539 4.536782 5.804287 6.634936 5.660993 3.205033 6.945214 2.154816 9.129789 1.096587 2.791350 10.074254 9.996493 11.205708 11.337870 9.666803 12.449328 12.743274 13.090453 4.820599 5.861452 7.596022 6.501720 6.865277 6.740004 5.267760 5.402272 3.409546 8.995499 9.773669 10.365269 1.756773 1.775091 0.000000 6.684905 5.520397 10.979930 5.304751 3.850150 5.085086 6.028056 6.159710 3.239788 5.624522 2.146636 7.582635 2.781501 1.096373 8.546188 8.613340 9.845456 9.895923 8.402878 11.184064 11.810243 12.419805 3.469571 5.509722 7.063271 6.160223 5.746374 7.189842 6.058483 6.213974 4.115609 7.120892 8.501886 8.582629 2.592591 3.784983 3.133002 0.000000 7.311530 6.011951 11.517067 5.045410 3.853674 5.343096 5.603237 5.701372 3.240390 6.113404 2.145768 8.335436 2.777321 1.096346 9.093214 9.480243 10.629258 10.511328 9.435331 12.020648 12.520874 13.029123 3.527056 5.856916 6.687856 5.424945 5.476995 6.759705 5.748985 5.452556 4.115509 8.019127 8.849756 9.124641 3.126772 3.781773 2.588756 1.755850 0.000000 5.808892 4.314735 9.865148 4.002021 2.713030 4.074150 4.440393 5.046903 2.719520 4.565039 2.186724 6.711757 3.493138 1.089957 7.431823 7.932336 9.046220 8.870015 8.015521 10.471841 11.058139 11.644670 2.041915 4.772470 5.504617 4.522873 4.091546 6.013146 5.231665 5.065451 3.795499 6.343328 7.258692 7.404551 3.800818 4.337075 3.799151 1.770124 1.769040 0.000000 3.242280 4.701002 5.497441 6.568817 6.208332 5.067537 7.252296 7.392756 6.755846 4.220058 7.517676 2.825895 8.346881 7.971562 4.209963 2.124116 3.275950 4.346985 1.095218 3.999884 4.922358 5.843113 6.370839 4.805434 7.291570 8.306147 6.982861 7.514847 7.157853 8.415744 6.788951 2.705775 4.923219 4.780687 8.270624 8.263960 9.400314 7.878549 9.059309 7.629080 0.000000 2.688889 4.724686 5.465389 5.757642 5.649155 4.328053 6.610006 6.279152 6.123820 3.851024 7.089033 2.896872 7.841482 7.832404 4.193355 2.120739 3.233655 4.314660 1.094956 3.934730 4.347073 4.983079 6.091130 3.776593 6.545789 7.643997 6.604151 6.289341 5.936574 7.348537 5.917524 3.332668 4.560303 5.056735 7.935059 7.561442 8.887410 7.922350 8.878090 7.573859 1.756158 0.000000 3.970404 5.882325 5.147993 7.367438 7.294901 5.955926 8.049886 7.940136 7.843775 5.223961 8.759019 3.524427 9.516708 9.393591 4.570916 2.152457 2.749157 4.160892 1.089743 2.852132 3.515593 4.359976 7.622183 5.503985 7.878167 9.121300 7.941671 7.849158 7.656056 9.021136 7.682606 3.859668 5.193753 5.352713 9.525906 9.266392 10.576403 9.396566 10.462216 9.076048 1.781883 1.774827 0.000000 5.093366 6.867788 3.990204 8.585687 8.776310 7.340533 8.958003 9.171376 9.562365 6.393054 10.565188 4.196152 11.463563 11.109876 4.549928 2.760857 2.147169 3.463675 2.901880 1.092709 2.096405 3.201522 9.020352 7.040008 8.559434 10.043359 8.805424 8.866181 9.069187 10.252169 9.452776 4.661270 5.243844 5.236887 11.553063 11.239838 12.488689 11.190357 12.156837 10.642301 3.575597 3.713447 2.239242 0.000000 5.522935 7.010465 2.736655 8.874184 9.249876 7.811316 8.955824 9.520738 10.241018 6.721780 11.293438 4.416444 12.342156 11.727865 4.161955 3.344853 2.129410 2.740462 4.131530 1.095106 2.092204 3.197400 9.395911 7.695147 8.416753 10.015344 8.746828 9.096164 9.609419 10.558647 10.223705 4.937166 4.831538 4.678325 12.521520 12.183562 13.312812 11.898241 12.731910 11.124423 4.775310 4.939690 3.788756 1.759273 0.000000 6.580167 8.602467 5.091307 9.002767 9.766393 8.245586 9.335647 8.961239 10.514130 7.812503 11.769526 6.346217 12.569861 12.644863 6.179734 5.301299 4.517173 5.084256 5.665912 3.733965 2.270295 1.066280 10.326372 7.747770 8.599148 10.256771 9.622317 8.248064 8.865584 9.958261 10.099075 7.311616 6.129171 7.125566 12.959514 12.078513 13.483213 13.031309 13.555415 12.242219 6.734795 5.703243 5.227691 4.225405 4.220996 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:-.5398,.234,-.1811;.7432,-.8813,-1.6652;-4.6685,-1.8036,-.7644;2.4834,-1.3675,.9506;3.1446,-.3478,.0567;1.6696,-.1671,.4394;2.2248,-2.75,.3846;2.7704,-1.3782,2.4403;4.14,.6364,.5366;.6269,-.325,-.5858;5.2358,1.0549,-.1174;-1.666,.1424,-1.0955;6.1628,2.0702,.5017;5.6595,.5858,-1.4847;-2.3184,-1.2418,-1.1109;-2.7329,1.0887,-.5928;-3.9159,.4566,-.4455;-3.768,-.9687,-.7655;-2.4056,2.5175,-.3558;-5.2419,1.0365,-.0275;-5.5148,.8263,1.3951;-5.7258,.6495,2.5672;3.2693,-.6922,-.9633;1.4452,.5821,1.1881;1.347,-3.2019,.8578;3.086,-3.3925,.5929;2.0647,-2.7362,-.6933;1.9579,-1.8816,2.9731;2.8756,-.3756,2.8568;3.695,-1.9297,2.6393;3.9501,1.0567,1.5208;-1.3245,.4522,-2.0856;-1.8809,-1.8889,-.3465;-2.2402,-1.7515,-2.072;6.2449,2.9581,-.1367;5.8248,2.3874,1.4909;7.176,1.6617,.5972;5.7273,1.4375,-2.1717;6.6625,.1455,-1.4373;4.9879,-.1516,-1.9243;-1.95,2.9496,-1.2531;-1.6607,2.5972,.4428;-3.2797,3.1057,-.0773;-5.2762,2.1062,-.2481;-6.036,.5622,-.6139;-5.9155,.4935,3.6048; 0.5523721 0.1090669 0.1060589 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384263382675 -964.384263383 1 9.601091587956e+02 -5.694184175597e+03 2.044931202542e+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. PT375.500S Fri Sep 6 12:11:09 2024 -19.17723 -19.12432 -19.12212 -10.31384 -10.27019 -10.24629 -10.21371 -10.20309 -10.19891 -10.19476 -10.18757 -10.18433 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11677 -1.05304 -1.03082 -0.88563 -0.87683 -0.80751 -0.80536 -0.76347 -0.74927 -0.73601 -0.71504 -0.69144 -0.68654 -0.68486 -0.67817 -0.63269 -0.58138 -0.56485 -0.55573 -0.54249 -0.53566 -0.52120 -0.50475 -0.49707 -0.48417 -0.47343 -0.46798 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39755 -0.39641 -0.39048 -0.38459 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35110 -0.32773 -0.32234 -0.31993 -0.29835 -0.29078 -0.28473 -0.28220 -0.27453 -0.26673 -0.22748 -0.06497 -0.01849 0.00212 0.00925 0.01322 0.01778 0.01908 0.02165 0.02230 0.02787 0.03233 0.03604 0.03943 0.04371 0.04657 0.04933 0.05112 0.05371 0.05595 0.05800 0.06099 0.06327 0.06774 0.06992 0.07402 0.07553 0.08087 0.08231 0.08436 0.08920 0.09132 0.09459 0.09784 0.10308 0.10701 0.10901 0.11185 0.11355 0.11640 0.12047 0.12792 0.12937 0.13061 0.13250 0.13484 0.13835 0.14056 0.14159 0.14499 0.14705 0.15240 0.15478 0.15978 0.16117 0.16631 0.16904 0.17262 0.17443 0.17972 0.18166 0.18290 0.18500 0.18876 0.19129 0.19429 0.19662 0.19972 0.20077 0.20277 0.20758 0.20957 0.21049 0.21354 0.21604 0.22035 0.22163 0.22247 0.22400 0.22936 0.23217 0.23517 0.23761 0.23990 0.24184 0.24414 0.24700 0.24720 0.25082 0.25299 0.25708 0.25895 0.26109 0.26504 0.26971 0.27273 0.27584 0.27868 0.28089 0.28331 0.28577 0.28768 0.29156 0.29428 0.29799 0.29992 0.30406 0.30912 0.31085 0.31297 0.31689 0.32185 0.32289 0.33031 0.33318 0.33392 0.33994 0.34305 0.35199 0.35670 0.36111 0.36308 0.36619 0.37456 0.37493 0.38113 0.38910 0.39095 0.39757 0.40169 0.40648 0.41998 0.42330 0.43000 0.43353 0.44044 0.44216 0.45297 0.46177 0.46283 0.46814 0.47682 0.48402 0.49389 0.50501 0.50686 0.51390 0.51934 0.52735 0.53014 0.53649 0.54818 0.54940 0.56068 0.56461 0.57114 0.57447 0.57861 0.58180 0.58865 0.59060 0.59632 0.60905 0.61058 0.61770 0.62090 0.62485 0.62641 0.63137 0.63734 0.64326 0.64553 0.64915 0.65505 0.65924 0.66622 0.66738 0.67449 0.67529 0.67876 0.67932 0.68206 0.68833 0.69433 0.69605 0.70216 0.70421 0.70711 0.71224 0.71712 0.71883 0.72393 0.72894 0.73227 0.73547 0.73645 0.74248 0.74767 0.75217 0.75258 0.75428 0.76083 0.76708 0.77201 0.77353 0.78272 0.79482 0.79874 0.80676 0.80879 0.81945 0.82792 0.83302 0.84299 0.84569 0.85826 0.87002 0.88074 0.89133 0.90208 0.91353 0.92565 0.93247 0.94057 0.94853 0.96580 0.96965 0.98334 0.99138 0.99965 1.01222 1.01511 1.03210 1.04510 1.05601 1.06487 1.06899 1.08548 1.09504 1.09651 1.10895 1.11606 1.14097 1.14740 1.15224 1.16669 1.17290 1.17935 1.18789 1.19088 1.20194 1.21057 1.24107 1.24374 1.25060 1.25378 1.26849 1.27326 1.28399 1.30137 1.31778 1.32323 1.32889 1.33891 1.35515 1.35961 1.37518 1.38579 1.39481 1.39952 1.40897 1.42341 1.42986 1.43972 1.44800 1.45084 1.46167 1.46850 1.47181 1.47572 1.47836 1.48669 1.49079 1.49841 1.50486 1.51502 1.52390 1.52589 1.53021 1.53621 1.55183 1.56317 1.57299 1.57895 1.58550 1.58787 1.59369 1.59740 1.60804 1.60989 1.61535 1.62250 1.62628 1.64027 1.64373 1.64944 1.65298 1.66079 1.66439 1.67201 1.68659 1.69287 1.69688 1.70551 1.71151 1.71776 1.72116 1.72803 1.73099 1.73753 1.74670 1.74854 1.75673 1.76030 1.76265 1.77306 1.77401 1.78785 1.79348 1.80799 1.81953 1.82874 1.84107 1.84750 1.85274 1.86097 1.87264 1.88329 1.89355 1.90337 1.91321 1.91463 1.92477 1.93576 1.94618 1.96442 1.97415 1.98362 2.00327 2.00593 2.01943 2.02335 2.03270 2.04488 2.04812 2.05432 2.06411 2.07209 2.09193 2.09417 2.11092 2.11431 2.12577 2.14239 2.14811 2.15363 2.17633 2.17792 2.18207 2.19826 2.21969 2.22978 2.24288 2.25308 2.26954 2.29356 2.31210 2.32228 2.32614 2.34900 2.35035 2.37210 2.38763 2.39925 2.41194 2.42633 2.44193 2.45150 2.46367 2.47000 2.48288 2.49354 2.49743 2.50411 2.51113 2.51585 2.52272 2.53262 2.54082 2.55051 2.55360 2.55788 2.56001 2.56800 2.57662 2.57845 2.59252 2.60461 2.61257 2.61628 2.62391 2.63361 2.63819 2.64224 2.64897 2.66073 2.66344 2.67237 2.67677 2.69590 2.70320 2.70993 2.71798 2.73033 2.73599 2.74652 2.75798 2.77108 2.77297 2.78070 2.78938 2.79916 2.83459 2.83928 2.85009 2.85530 2.86800 2.87330 2.87682 2.88195 2.88657 2.89216 2.90077 2.91604 2.93267 2.93537 2.94604 2.95675 2.96448 2.98220 2.99313 3.00731 3.01226 3.02495 3.05646 3.06823 3.07870 3.08473 3.09000 3.11142 3.11892 3.12573 3.13547 3.16142 3.17017 3.20109 3.20591 3.22514 3.23026 3.23919 3.26131 3.28452 3.30987 3.31653 3.34371 3.36074 3.36737 3.36867 3.44996 3.48920 3.52189 3.53612 3.58433 3.62096 3.65698 3.66630 3.67334 3.70028 3.76787 3.76931 3.80262 3.80874 3.81742 3.83140 3.83611 3.84223 3.84622 3.85467 3.85833 3.86785 3.89876 3.92852 4.04850 4.07352 4.14382 4.15112 4.19136 4.22487 4.27258 4.28161 4.31485 4.40218 4.40862 4.53702 4.57187 4.59701 5.07085 5.08985 5.11366 5.21310 5.29244 5.39812 5.65813 5.72416 5.89067 23.54980 23.64439 23.69797 23.80761 23.82664 23.86061 23.87244 23.89262 23.91352 23.94146 23.95008 23.97629 23.98509 23.99687 23.99951 24.01826 24.20546 24.24816 25.12511 49.93038 50.01207 50.02135 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 0.106018 -0.348876 -0.445054 0.269528 0.555053 -0.127800 -0.597074 -0.590173 -0.193950 -0.403586 0.150487 -0.318715 -0.645113 -0.778005 -0.221046 0.211029 0.535346 -0.172196 -0.643440 -0.003998 0.551964 -1.183907 0.169331 0.191860 0.159760 0.162857 0.155962 0.163477 0.154527 0.160756 0.139383 0.237273 0.244959 0.226088 0.158404 0.151030 0.160446 0.163062 0.164161 0.152384 0.192373 0.196401 0.174047 0.197776 0.210867 0.206325 -0.00000 4.8467 5.6170 1.3569 7.5420 -148.6758 -132.9714 -129.2109 -20.6791 4.3765 -7.9748 -11.7231 3.9813 7.7418 -20.6791 4.3765 -7.9748 232.4373 20.5312 21.6222 28.4939 118.3363 -8.8181 -24.9612 5.9229 -1.0889 18.7992 -12420.3838 -1644.4537 -1145.4442 -403.7421 -82.5386 -104.2334 -36.8791 -106.5230 -1.7435 -2369.0337 -2012.8240 -490.3515 -121.2843 20.3279 20.0670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Prallethrin_RR CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3842634 RMSD=2.634e-09 Dipole=-1.8511721,2.3189723,-0.0140165 Quadrupole=-7.9444018,-0.1909045,8.1353063,14.4831871,6.8230558,4.4786632 PG=C01 [X(C19H24O3)] 0 0.4059343696 0.1675897362 0.2056176928 0 -0.9046864594 -1.220906407 1.4086222564 0 4.4825665156 -2.0485863875 0.2943532195 0 -2.6560360694 -1.0651811865 -1.2401108105 0 -3.2917588086 -0.2563795229 -0.1365496429 0 -1.8126554278 -0.030249513 -0.4770144887 0 -2.4319681402 -2.5452682429 -1.0000540399 0 -2.9429680337 -0.7342335402 -2.692568782 0 -4.2622561602 0.8343331635 -0.377944093 0 -0.7744343148 -0.4394742364 0.4809599707 0 -5.3474306087 1.1218217985 0.3592277822 0 1.5293365993 -0.154194439 1.0699837633 0 -6.2488038813 2.2724012891 -0.0112010564 0 -5.7828818664 0.3682558089 1.5886705616 0 2.1470848711 -1.522027162 0.7709303962 0 2.6195462873 0.8545232541 0.7866984587 0 3.7864400962 0.2431133091 0.494819763 0 3.6031429404 -1.213677903 0.4876979245 0 2.3279620402 2.3076037167 0.878072057 0 5.1266138856 0.8695901062 0.2104242807 0 5.39439406 0.9774946096 -1.2245409909 0 5.6010165997 1.0632314108 -2.4075932536 0 -3.4251370396 -0.8177561702 0.7808085685 0 -1.5695757495 0.862205113 -1.0397566238 0 -1.5656213843 -2.9006121414 -1.5674484402 0 -3.3089605957 -3.1035581915 -1.3425250583 0 -2.2717902922 -2.7776940953 0.0524725013 0 -2.1432009648 -1.1247859389 -3.3291662087 0 -3.0231524416 0.3384558542 -2.8729039517 0 -3.8810623319 -1.2043826857 -3.0051839082 0 -4.0619062795 1.460063198 -1.2438401555 0 1.195581171 -0.0663721896 2.1062355214 0 1.6937682943 -1.9702392701 -0.1168339438 0 2.0561253336 -2.2323525449 1.5934962265 0 -6.3088698017 2.9961483479 0.8105169056 0 -5.9028537491 2.7952417761 -0.9058259171 0 -7.2718005702 1.9204869909 -0.1904675763 0 -5.8295875401 1.0454680729 2.4496205626 0 -6.7964773127 -0.0256178998 1.4491668634 0 -5.1299318125 -0.4650844668 1.8479138639 0 1.8831337305 2.5382071805 1.8519566667 0 1.5854148538 2.5825271205 0.1217857634 0 3.2164384996 2.9218874985 0.7338360725 0 5.1874041953 1.8613303104 0.6651426127 0 5.9084993587 0.2566405117 0.6710809379 0 5.7869730218 1.1395317201 -3.4547571838 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 scrf=(smd,Solvent=Water) 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:.4059,.1676,.2056;-.9047,-1.2209,1.4086;4.4826,-2.0486,.2944;-2.656,-1.0652,-1.2401;-3.2918,-.2564,-.1366;-1.8127,-.0302,-.477;-2.432,-2.5453,-1.0001;-2.943,-.7342,-2.6926;-4.2623,.8343,-.3779;-.7744,-.4395,.481;-5.3474,1.1218,.3592;1.5293,-.1542,1.07;-6.2488,2.2724,-.0112;-5.7829,.3683,1.5887;2.1471,-1.522,.7709;2.6195,.8545,.7867;3.7864,.2431,.4948;3.6031,-1.2137,.4877;2.328,2.3076,.8781;5.1266,.8696,.2104;5.3944,.9775,-1.2245;5.601,1.0632,-2.4076;-3.4251,-.8178,.7808;-1.5696,.8622,-1.0398;-1.5656,-2.9006,-1.5674;-3.309,-3.1036,-1.3425;-2.2718,-2.7777,.0525;-2.1432,-1.1248,-3.3292;-3.0232,.3385,-2.8729;-3.8811,-1.2044,-3.0052;-4.0619,1.4601,-1.2438;1.1956,-.0664,2.1062;1.6938,-1.9702,-.1168;2.0561,-2.2324,1.5935;-6.3089,2.9961,.8105;-5.9029,2.7952,-.9058;-7.2718,1.9205,-.1905;-5.8296,1.0455,2.4496;-6.7965,-.0256,1.4492;-5.1299,-.4651,1.8479;1.8831,2.5382,1.852;1.5854,2.5825,.1218;3.2164,2.9219,.7338;5.1874,1.8613,.6651;5.9085,.2566,.6711;5.787,1.1395,-3.4548; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF68 water 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 1724.7867267311 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 -0.0447872486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256738 0.000000 4.640931 5.563196 0.000000 3.603542 3.179192 7.367585 0.000000 3.737615 3.002663 7.989857 1.508692 0.000000 2.329650 2.407841 6.655713 1.537755 1.534535 0.000000 4.106937 3.144558 7.052161 1.516078 2.593047 2.642430 0.000000 4.519725 4.605563 8.110967 1.517066 2.623592 2.584933 2.530923 0.000000 4.751536 4.323090 9.232287 2.632761 1.479794 2.599589 3.893415 3.091668 0.000000 1.355585 1.219901 5.500920 2.625646 2.598416 1.470742 3.061893 3.854959 3.811194 0.000000 5.833983 5.131041 10.328821 3.818962 2.524088 3.810670 4.878024 4.305792 1.343010 4.833711 0.000000 1.453515 2.678996 3.593312 4.866598 4.970827 3.684763 5.068947 5.873224 6.051134 2.394931 7.030172 0.000000 6.983035 6.540542 11.572666 5.055458 3.892886 5.019820 6.225432 5.211347 2.479700 6.129047 1.507821 8.219294 0.000000 6.344647 5.133677 10.625244 4.453528 3.093905 4.493168 5.139916 5.254484 2.529250 5.192687 1.506323 7.349186 2.530305 0.000000 2.491182 3.132193 2.441079 5.227137 5.657420 4.411611 5.015091 6.206858 6.924738 3.129102 7.957839 1.530363 9.246641 8.193061 0.000000 2.389479 4.136957 3.484436 5.968667 6.085230 4.692995 6.345775 6.750631 6.979685 3.645135 7.982913 1.512058 9.016355 8.454609 2.423110 0.000000 3.393694 4.998505 2.403470 6.799053 7.123835 5.689381 6.976985 7.509966 8.117436 4.611691 9.177042 2.362876 10.250863 9.632450 2.424756 1.349317 0.000000 3.494226 4.600943 1.227941 6.494975 6.988975 5.626904 6.356816 7.293527 8.173628 4.445517 9.251153 2.400466 10.462433 9.581864 1.515059 2.309615 1.468295 0.000000 2.953988 4.814757 4.894838 6.379860 6.259771 4.944343 7.052280 7.055845 6.868703 4.162811 7.783761 2.595204 8.622816 8.369696 3.835397 1.484861 2.556592 3.765356 0.000000 4.772593 6.494801 2.989581 8.149665 8.500423 7.031056 8.382045 8.724550 9.407354 6.050554 10.478138 3.837627 11.463731 11.007634 3.861553 2.572490 1.506459 2.595737 3.216534 0.000000 5.252240 7.172512 3.506513 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3.799641 0.000000 5.186290 4.110197 8.031204 2.142844 3.092103 3.526083 1.094573 2.751412 4.164874 4.104420 4.990507 6.158577 6.270251 5.173556 6.061053 7.439570 8.057342 7.395846 8.123215 9.452855 9.613391 9.893644 3.122008 4.341015 1.769466 0.000000 3.983511 2.476228 6.797900 2.179706 2.726370 2.835421 1.089721 3.487329 4.146559 2.809439 4.975931 4.729339 6.428387 4.958293 4.649660 6.136551 6.784033 6.095113 6.906489 8.250092 8.631488 9.098666 2.387894 3.864574 1.771420 1.768595 0.000000 4.545660 4.897938 7.608160 2.151907 3.502301 3.072790 2.743341 1.094265 4.127742 4.106122 5.377600 5.812237 6.277400 6.297743 5.947701 6.598619 7.187118 6.899045 7.033737 8.328052 8.103355 8.099977 4.316193 3.085219 2.567257 3.036656 3.766181 0.000000 4.611413 5.025035 8.489129 2.184258 2.813115 2.709526 3.488973 1.090694 2.829505 4.112215 4.057414 6.042700 4.725920 5.246203 6.593200 6.745299 7.597447 7.590162 6.825085 8.729703 8.601195 8.667070 3.853315 2.397421 3.784200 3.777725 4.339673 1.767361 0.000000 5.529005 5.323605 9.030499 2.153033 3.078157 3.471100 2.813964 1.094892 3.347247 4.731746 4.345196 6.854364 5.163154 5.214749 7.120288 7.802267 8.551951 8.259155 8.121928 9.786712 9.693574 9.767754 3.832895 3.671057 3.210225 2.588166 3.796621 1.769594 1.770271 0.000000 4.871654 4.918454 9.364010 2.890215 2.182978 2.805028 4.331144 2.857582 1.086947 4.170210 2.082500 6.262716 2.638525 3.489544 7.176610 7.009392 8.130218 8.300608 6.786107 9.321612 9.468625 9.740835 3.113381 2.571147 5.035042 4.626371 4.779490 3.835552 2.234024 3.199111 0.000000 2.071383 2.496145 4.244569 5.199097 5.020200 3.965347 5.380806 6.371982 6.063861 2.581024 6.875670 1.092210 8.085312 7.011114 2.192563 2.148698 3.066756 3.119668 2.902832 4.463535 5.460198 6.407692 4.865426 4.290177 5.399362 6.435009 4.857147 6.466166 6.538611 7.293421 6.418270 0.000000 2.516506 3.104913 2.820037 4.582759 5.271924 4.023468 4.258220 5.446232 6.588477 2.965236 7.704931 2.175682 9.005310 8.017331 1.092939 3.106883 3.106819 2.140924 4.437565 4.467232 4.859093 5.451249 5.323267 4.418590 3.686936 5.273901 4.050469 5.075057 5.930880 6.325175 6.794476 2.968996 0.000000 3.226307 3.134264 2.758470 5.621039 5.957969 4.909556 5.193015 6.753195 7.294730 3.530470 8.221104 2.206879 9.583304 8.259130 1.090619 3.239933 3.213878 2.157256 4.604012 4.578519 5.421115 6.279797 5.718897 5.445734 4.853369 6.177651 4.626338 6.564575 7.235803 7.579893 7.688610 2.386401 1.767834 0.000000 7.311309 6.880878 11.923543 5.834609 4.536390 5.570706 7.001131 6.125084 3.205388 6.522429 2.154328 8.451595 1.096649 2.790700 9.587421 9.181707 10.468722 10.773804 8.664498 11.647002 12.049183 12.487506 4.781492 5.517077 7.932522 7.130320 7.085894 7.174390 5.605966 6.172381 3.410101 8.208209 9.463995 9.895626 0.000000 6.923920 6.816729 11.522155 5.055337 4.089254 4.989690 6.370006 4.940705 2.610629 6.219907 2.170067 8.236532 1.092427 3.482408 9.287187 8.902939 10.117192 10.410443 8.436019 11.251813 11.446991 11.730055 4.694419 4.746774 7.189720 6.458702 6.720162 5.947620 4.265896 4.948933 2.299140 8.224909 9.002277 9.740055 1.775118 0.000000 7.885249 7.277746 12.415866 5.596539 4.536782 5.804287 6.634936 5.660993 3.205033 6.945214 2.154816 9.129789 1.096587 2.791350 10.074254 9.996493 11.205708 11.337870 9.666803 12.449328 12.743274 13.090453 4.820599 5.861452 7.596022 6.501720 6.865277 6.740004 5.267760 5.402272 3.409546 8.995499 9.773669 10.365269 1.756773 1.775091 0.000000 6.684905 5.520397 10.979930 5.304751 3.850150 5.085086 6.028056 6.159710 3.239788 5.624522 2.146636 7.582635 2.781501 1.096373 8.546188 8.613340 9.845456 9.895923 8.402878 11.184064 11.810243 12.419805 3.469571 5.509722 7.063271 6.160223 5.746374 7.189842 6.058483 6.213974 4.115609 7.120892 8.501886 8.582629 2.592591 3.784983 3.133002 0.000000 7.311530 6.011951 11.517067 5.045410 3.853674 5.343096 5.603237 5.701372 3.240390 6.113404 2.145768 8.335436 2.777321 1.096346 9.093214 9.480243 10.629258 10.511328 9.435331 12.020648 12.520874 13.029123 3.527056 5.856916 6.687856 5.424945 5.476995 6.759705 5.748985 5.452556 4.115509 8.019127 8.849756 9.124641 3.126772 3.781773 2.588756 1.755850 0.000000 5.808892 4.314735 9.865148 4.002021 2.713030 4.074150 4.440393 5.046903 2.719520 4.565039 2.186724 6.711757 3.493138 1.089957 7.431823 7.932336 9.046220 8.870015 8.015521 10.471841 11.058139 11.644670 2.041915 4.772470 5.504617 4.522873 4.091546 6.013146 5.231665 5.065451 3.795499 6.343328 7.258692 7.404551 3.800818 4.337075 3.799151 1.770124 1.769040 0.000000 3.242280 4.701002 5.497441 6.568817 6.208332 5.067537 7.252296 7.392756 6.755846 4.220058 7.517676 2.825895 8.346881 7.971562 4.209963 2.124116 3.275950 4.346985 1.095218 3.999884 4.922358 5.843113 6.370839 4.805434 7.291570 8.306147 6.982861 7.514847 7.157853 8.415744 6.788951 2.705775 4.923219 4.780687 8.270624 8.263960 9.400314 7.878549 9.059309 7.629080 0.000000 2.688889 4.724686 5.465389 5.757642 5.649155 4.328053 6.610006 6.279152 6.123820 3.851024 7.089033 2.896872 7.841482 7.832404 4.193355 2.120739 3.233655 4.314660 1.094956 3.934730 4.347073 4.983079 6.091130 3.776593 6.545789 7.643997 6.604151 6.289341 5.936574 7.348537 5.917524 3.332668 4.560303 5.056735 7.935059 7.561442 8.887410 7.922350 8.878090 7.573859 1.756158 0.000000 3.970404 5.882325 5.147993 7.367438 7.294901 5.955926 8.049886 7.940136 7.843775 5.223961 8.759019 3.524427 9.516708 9.393591 4.570916 2.152457 2.749157 4.160892 1.089743 2.852132 3.515593 4.359976 7.622183 5.503985 7.878167 9.121300 7.941671 7.849158 7.656056 9.021136 7.682606 3.859668 5.193753 5.352713 9.525906 9.266392 10.576403 9.396566 10.462216 9.076048 1.781883 1.774827 0.000000 5.093366 6.867788 3.990204 8.585687 8.776310 7.340533 8.958003 9.171376 9.562365 6.393054 10.565188 4.196152 11.463563 11.109876 4.549928 2.760857 2.147169 3.463675 2.901880 1.092709 2.096405 3.201522 9.020352 7.040008 8.559434 10.043359 8.805424 8.866181 9.069187 10.252169 9.452776 4.661270 5.243844 5.236887 11.553063 11.239838 12.488689 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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:-.5398,.234,-.1811;.7432,-.8813,-1.6652;-4.6685,-1.8036,-.7644;2.4834,-1.3675,.9506;3.1446,-.3478,.0567;1.6696,-.1671,.4394;2.2248,-2.75,.3846;2.7704,-1.3782,2.4403;4.14,.6364,.5366;.6269,-.325,-.5858;5.2358,1.0549,-.1174;-1.666,.1424,-1.0955;6.1628,2.0702,.5017;5.6595,.5858,-1.4847;-2.3184,-1.2418,-1.1109;-2.7329,1.0887,-.5928;-3.9159,.4566,-.4455;-3.768,-.9687,-.7655;-2.4056,2.5175,-.3558;-5.2419,1.0365,-.0275;-5.5148,.8263,1.3951;-5.7258,.6495,2.5672;3.2693,-.6922,-.9633;1.4452,.5821,1.1881;1.347,-3.2019,.8578;3.086,-3.3925,.5929;2.0647,-2.7362,-.6933;1.9579,-1.8816,2.9731;2.8756,-.3756,2.8568;3.695,-1.9297,2.6393;3.9501,1.0567,1.5208;-1.3245,.4522,-2.0856;-1.8809,-1.8889,-.3465;-2.2402,-1.7515,-2.072;6.2449,2.9581,-.1367;5.8248,2.3874,1.4909;7.176,1.6617,.5972;5.7273,1.4375,-2.1717;6.6625,.1455,-1.4373;4.9879,-.1516,-1.9243;-1.95,2.9496,-1.2531;-1.6607,2.5972,.4428;-3.2797,3.1057,-.0773;-5.2762,2.1062,-.2481;-6.036,.5622,-.6139;-5.9155,.4935,3.6048; 0.5523721 0.1090669 0.1060589 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= 1.74D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 5.59D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 634 634 634 634 634 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384263382676 -964.384263383 1 9.601091587957e+02 -5.694184175597e+03 2.044931202542e+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 4.0385 307.01 0.0164 0.000 81 82 0.70626 -964.235852810 2 Singlet-A 4.0638 305.09 0.0011 0.000 76 82 0.10986 79 82 -0.13567 80 82 0.66250 3 Singlet-A 4.9780 249.07 0.1741 0.000 81 83 0.69710 4 Singlet-A 5.1693 239.85 0.0365 0.000 76 82 -0.21597 77 82 0.50384 78 82 -0.17319 79 82 0.39445 5 Singlet-A 5.2267 237.21 0.0816 0.000 76 82 0.36383 77 82 0.37492 78 82 -0.26503 79 82 -0.35072 80 82 -0.15246 6 Singlet-A 5.3727 230.77 0.0005 0.000 76 82 0.28646 77 82 0.21280 78 82 0.56574 79 82 0.14966 80 82 -0.14082 7 Singlet-A 5.4346 228.14 0.2379 0.000 75 82 -0.14633 76 82 0.46470 77 82 -0.21138 78 82 -0.24782 79 82 0.36727 8 Singlet-A 5.6146 220.82 0.0170 0.000 81 84 -0.46332 81 85 0.47937 81 86 0.18643 9 Singlet-A 5.7375 216.09 0.0990 0.000 75 82 0.65085 75 83 0.13584 79 82 0.16600 10 Singlet-A 5.8043 213.61 0.0283 0.000 75 82 -0.17230 75 83 0.49067 76 83 -0.10016 78 83 -0.15726 79 83 -0.38911 80 83 0.11287 PT16881.300S Fri Sep 6 12:46:40 2024 -19.17723 -19.12432 -19.12212 -10.31384 -10.27019 -10.24629 -10.21371 -10.20309 -10.19891 -10.19476 -10.18757 -10.18433 -10.18432 -10.17949 -10.17591 -10.17014 -10.16741 -10.16100 -10.15647 -10.15556 -10.15502 -10.15494 -1.11677 -1.05304 -1.03082 -0.88563 -0.87683 -0.80751 -0.80536 -0.76347 -0.74927 -0.73601 -0.71504 -0.69144 -0.68654 -0.68486 -0.67817 -0.63269 -0.58138 -0.56485 -0.55573 -0.54249 -0.53566 -0.52120 -0.50475 -0.49707 -0.48417 -0.47343 -0.46798 -0.46682 -0.46602 -0.44913 -0.44464 -0.43034 -0.42907 -0.42416 -0.41980 -0.41213 -0.41160 -0.40353 -0.39755 -0.39641 -0.39048 -0.38459 -0.37845 -0.37802 -0.36955 -0.36702 -0.36289 -0.35375 -0.35110 -0.32773 -0.32234 -0.31993 -0.29835 -0.29078 -0.28473 -0.28220 -0.27453 -0.26673 -0.22748 -0.06497 -0.01849 0.00212 0.00925 0.01322 0.01778 0.01908 0.02165 0.02230 0.02787 0.03233 0.03604 0.03943 0.04371 0.04657 0.04933 0.05112 0.05371 0.05595 0.05800 0.06099 0.06327 0.06774 0.06992 0.07402 0.07553 0.08087 0.08231 0.08436 0.08920 0.09132 0.09459 0.09784 0.10308 0.10701 0.10901 0.11185 0.11355 0.11640 0.12047 0.12792 0.12937 0.13061 0.13250 0.13484 0.13835 0.14056 0.14159 0.14499 0.14705 0.15240 0.15478 0.15978 0.16117 0.16631 0.16904 0.17262 0.17443 0.17972 0.18166 0.18290 0.18500 0.18876 0.19129 0.19429 0.19662 0.19972 0.20077 0.20277 0.20758 0.20957 0.21049 0.21354 0.21604 0.22035 0.22163 0.22247 0.22400 0.22936 0.23217 0.23517 0.23761 0.23990 0.24184 0.24414 0.24700 0.24720 0.25082 0.25299 0.25708 0.25895 0.26109 0.26504 0.26971 0.27273 0.27584 0.27868 0.28089 0.28331 0.28577 0.28768 0.29156 0.29428 0.29799 0.29992 0.30406 0.30912 0.31085 0.31297 0.31689 0.32185 0.32289 0.33031 0.33318 0.33392 0.33994 0.34305 0.35199 0.35670 0.36111 0.36308 0.36619 0.37456 0.37493 0.38113 0.38910 0.39095 0.39757 0.40169 0.40648 0.41998 0.42330 0.43000 0.43353 0.44044 0.44216 0.45297 0.46177 0.46283 0.46814 0.47682 0.48402 0.49389 0.50501 0.50686 0.51390 0.51934 0.52735 0.53014 0.53649 0.54818 0.54940 0.56068 0.56461 0.57114 0.57447 0.57861 0.58180 0.58865 0.59060 0.59632 0.60905 0.61058 0.61770 0.62090 0.62485 0.62641 0.63137 0.63734 0.64326 0.64553 0.64915 0.65505 0.65924 0.66622 0.66738 0.67449 0.67529 0.67876 0.67932 0.68206 0.68833 0.69433 0.69605 0.70216 0.70421 0.70711 0.71224 0.71712 0.71883 0.72393 0.72894 0.73227 0.73547 0.73645 0.74248 0.74767 0.75217 0.75258 0.75428 0.76083 0.76708 0.77201 0.77353 0.78272 0.79482 0.79874 0.80676 0.80879 0.81945 0.82792 0.83302 0.84299 0.84569 0.85826 0.87002 0.88074 0.89133 0.90208 0.91353 0.92565 0.93247 0.94057 0.94853 0.96580 0.96965 0.98334 0.99138 0.99965 1.01222 1.01511 1.03210 1.04510 1.05601 1.06487 1.06899 1.08548 1.09504 1.09651 1.10895 1.11606 1.14097 1.14740 1.15224 1.16669 1.17290 1.17935 1.18789 1.19088 1.20194 1.21057 1.24107 1.24374 1.25060 1.25378 1.26849 1.27326 1.28399 1.30137 1.31778 1.32323 1.32889 1.33891 1.35515 1.35961 1.37518 1.38579 1.39481 1.39952 1.40897 1.42341 1.42986 1.43972 1.44800 1.45084 1.46167 1.46850 1.47181 1.47572 1.47836 1.48669 1.49079 1.49841 1.50486 1.51502 1.52390 1.52589 1.53021 1.53621 1.55183 1.56317 1.57299 1.57895 1.58550 1.58787 1.59369 1.59740 1.60804 1.60989 1.61535 1.62250 1.62628 1.64027 1.64373 1.64944 1.65298 1.66079 1.66439 1.67201 1.68659 1.69287 1.69688 1.70551 1.71151 1.71776 1.72116 1.72803 1.73099 1.73753 1.74670 1.74854 1.75673 1.76030 1.76265 1.77306 1.77401 1.78785 1.79348 1.80799 1.81953 1.82874 1.84107 1.84750 1.85274 1.86097 1.87264 1.88329 1.89355 1.90337 1.91321 1.91463 1.92477 1.93576 1.94618 1.96442 1.97415 1.98362 2.00327 2.00593 2.01943 2.02335 2.03270 2.04488 2.04812 2.05432 2.06411 2.07209 2.09193 2.09417 2.11092 2.11431 2.12577 2.14239 2.14811 2.15363 2.17633 2.17792 2.18207 2.19826 2.21969 2.22978 2.24288 2.25308 2.26954 2.29356 2.31210 2.32228 2.32614 2.34900 2.35035 2.37210 2.38763 2.39925 2.41194 2.42633 2.44193 2.45150 2.46367 2.47000 2.48288 2.49354 2.49743 2.50411 2.51113 2.51585 2.52272 2.53262 2.54082 2.55051 2.55360 2.55788 2.56001 2.56800 2.57662 2.57845 2.59252 2.60461 2.61257 2.61628 2.62391 2.63361 2.63819 2.64224 2.64897 2.66073 2.66344 2.67237 2.67677 2.69590 2.70320 2.70993 2.71798 2.73033 2.73599 2.74652 2.75798 2.77108 2.77297 2.78070 2.78938 2.79916 2.83459 2.83928 2.85009 2.85530 2.86800 2.87330 2.87682 2.88195 2.88657 2.89216 2.90077 2.91604 2.93267 2.93537 2.94604 2.95675 2.96448 2.98220 2.99313 3.00731 3.01226 3.02495 3.05646 3.06823 3.07870 3.08473 3.09000 3.11142 3.11892 3.12573 3.13547 3.16142 3.17017 3.20109 3.20591 3.22514 3.23026 3.23919 3.26131 3.28452 3.30987 3.31653 3.34371 3.36074 3.36737 3.36867 3.44996 3.48920 3.52189 3.53612 3.58433 3.62096 3.65698 3.66630 3.67334 3.70028 3.76787 3.76931 3.80262 3.80874 3.81742 3.83140 3.83611 3.84223 3.84622 3.85467 3.85833 3.86785 3.89876 3.92852 4.04850 4.07352 4.14382 4.15112 4.19136 4.22487 4.27258 4.28161 4.31485 4.40218 4.40862 4.53702 4.57187 4.59701 5.07085 5.08985 5.11366 5.21310 5.29244 5.39812 5.65813 5.72416 5.89067 23.54980 23.64439 23.69797 23.80761 23.82664 23.86061 23.87244 23.89262 23.91352 23.94146 23.95008 23.97629 23.98509 23.99687 23.99951 24.01826 24.20546 24.24816 25.12511 49.93038 50.01207 50.02135 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 0.106018 -0.348876 -0.445054 0.269528 0.555053 -0.127800 -0.597074 -0.590173 -0.193950 -0.403586 0.150487 -0.318715 -0.645113 -0.778005 -0.221046 0.211029 0.535346 -0.172196 -0.643440 -0.003998 0.551964 -1.183907 0.169331 0.191860 0.159760 0.162857 0.155962 0.163477 0.154527 0.160756 0.139383 0.237273 0.244959 0.226088 0.158404 0.151030 0.160446 0.163062 0.164161 0.152384 0.192373 0.196401 0.174047 0.197776 0.210867 0.206325 -0.00000 4.8467 5.6170 1.3569 7.5420 -148.6758 -132.9714 -129.2109 -20.6791 4.3765 -7.9748 -11.7231 3.9813 7.7418 -20.6791 4.3765 -7.9748 232.4373 20.5312 21.6222 28.4939 118.3363 -8.8181 -24.9612 5.9229 -1.0889 18.7992 -12420.3838 -1644.4537 -1145.4442 -403.7421 -82.5386 -104.2334 -36.8791 -106.5230 -1.7435 -2369.0337 -2012.8240 -490.3515 -121.2843 20.3279 20.0670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-06T00:00:00.000 0 Electronicspectrum Prallethrin_RR CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3842634 RMSD=2.766e-09 PG=C01 [X(C19H24O3)] 0 0.4059343696 0.1675897362 0.2056176928 0 -0.9046864594 -1.220906407 1.4086222564 0 4.4825665156 -2.0485863875 0.2943532195 0 -2.6560360694 -1.0651811865 -1.2401108105 0 -3.2917588086 -0.2563795229 -0.1365496429 0 -1.8126554278 -0.030249513 -0.4770144887 0 -2.4319681402 -2.5452682429 -1.0000540399 0 -2.9429680337 -0.7342335402 -2.692568782 0 -4.2622561602 0.8343331635 -0.377944093 0 -0.7744343148 -0.4394742364 0.4809599707 0 -5.3474306087 1.1218217985 0.3592277822 0 1.5293365993 -0.154194439 1.0699837633 0 -6.2488038813 2.2724012891 -0.0112010564 0 -5.7828818664 0.3682558089 1.5886705616 0 2.1470848711 -1.522027162 0.7709303962 0 2.6195462873 0.8545232541 0.7866984587 0 3.7864400962 0.2431133091 0.494819763 0 3.6031429404 -1.213677903 0.4876979245 0 2.3279620402 2.3076037167 0.878072057 0 5.1266138856 0.8695901062 0.2104242807 0 5.39439406 0.9774946096 -1.2245409909 0 5.6010165997 1.0632314108 -2.4075932536 0 -3.4251370396 -0.8177561702 0.7808085685 0 -1.5695757495 0.862205113 -1.0397566238 0 -1.5656213843 -2.9006121414 -1.5674484402 0 -3.3089605957 -3.1035581915 -1.3425250583 0 -2.2717902922 -2.7776940953 0.0524725013 0 -2.1432009648 -1.1247859389 -3.3291662087 0 -3.0231524416 0.3384558542 -2.8729039517 0 -3.8810623319 -1.2043826857 -3.0051839082 0 -4.0619062795 1.460063198 -1.2438401555 0 1.195581171 -0.0663721896 2.1062355214 0 1.6937682943 -1.9702392701 -0.1168339438 0 2.0561253336 -2.2323525449 1.5934962265 0 -6.3088698017 2.9961483479 0.8105169056 0 -5.9028537491 2.7952417761 -0.9058259171 0 -7.2718005702 1.9204869909 -0.1904675763 0 -5.8295875401 1.0454680729 2.4496205626 0 -6.7964773127 -0.0256178998 1.4491668634 0 -5.1299318125 -0.4650844668 1.8479138639 0 1.8831337305 2.5382071805 1.8519566667 0 1.5854148538 2.5825271205 0.1217857634 0 3.2164384996 2.9218874985 0.7338360725 0 5.1874041953 1.8613303104 0.6651426127 0 5.9084993587 0.2566405117 0.6710809379 0 5.7869730218 1.1395317201 -3.4547571838 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 scrf=(smd,Solvent=Water) 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:.4059,.1676,.2056;-.9047,-1.2209,1.4086;4.4826,-2.0486,.2944;-2.656,-1.0652,-1.2401;-3.2918,-.2564,-.1366;-1.8127,-.0302,-.477;-2.432,-2.5453,-1.0001;-2.943,-.7342,-2.6926;-4.2623,.8343,-.3779;-.7744,-.4395,.481;-5.3474,1.1218,.3592;1.5293,-.1542,1.07;-6.2488,2.2724,-.0112;-5.7829,.3683,1.5887;2.1471,-1.522,.7709;2.6195,.8545,.7867;3.7864,.2431,.4948;3.6031,-1.2137,.4877;2.328,2.3076,.8781;5.1266,.8696,.2104;5.3944,.9775,-1.2245;5.601,1.0632,-2.4076;-3.4251,-.8178,.7808;-1.5696,.8622,-1.0398;-1.5656,-2.9006,-1.5674;-3.309,-3.1036,-1.3425;-2.2718,-2.7777,.0525;-2.1432,-1.1248,-3.3292;-3.0232,.3385,-2.8729;-3.8811,-1.2044,-3.0052;-4.0619,1.4601,-1.2438;1.1956,-.0664,2.1062;1.6938,-1.9702,-.1168;2.0561,-2.2324,1.5935;-6.3089,2.9961,.8105;-5.9029,2.7952,-.9058;-7.2718,1.9205,-.1905;-5.8296,1.0455,2.4496;-6.7965,-.0256,1.4492;-5.1299,-.4651,1.8479;1.8831,2.5382,1.852;1.5854,2.5825,.1218;3.2164,2.9219,.7338;5.1874,1.8613,.6651;5.9085,.2566,.6711;5.787,1.1395,-3.4548; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prallethrin_RR CONF68 water 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 1724.7867267311 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 -0.0447872486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256738 0.000000 4.640931 5.563196 0.000000 3.603542 3.179192 7.367585 0.000000 3.737615 3.002663 7.989857 1.508692 0.000000 2.329650 2.407841 6.655713 1.537755 1.534535 0.000000 4.106937 3.144558 7.052161 1.516078 2.593047 2.642430 0.000000 4.519725 4.605563 8.110967 1.517066 2.623592 2.584933 2.530923 0.000000 4.751536 4.323090 9.232287 2.632761 1.479794 2.599589 3.893415 3.091668 0.000000 1.355585 1.219901 5.500920 2.625646 2.598416 1.470742 3.061893 3.854959 3.811194 0.000000 5.833983 5.131041 10.328821 3.818962 2.524088 3.810670 4.878024 4.305792 1.343010 4.833711 0.000000 1.453515 2.678996 3.593312 4.866598 4.970827 3.684763 5.068947 5.873224 6.051134 2.394931 7.030172 0.000000 6.983035 6.540542 11.572666 5.055458 3.892886 5.019820 6.225432 5.211347 2.479700 6.129047 1.507821 8.219294 0.000000 6.344647 5.133677 10.625244 4.453528 3.093905 4.493168 5.139916 5.254484 2.529250 5.192687 1.506323 7.349186 2.530305 0.000000 2.491182 3.132193 2.441079 5.227137 5.657420 4.411611 5.015091 6.206858 6.924738 3.129102 7.957839 1.530363 9.246641 8.193061 0.000000 2.389479 4.136957 3.484436 5.968667 6.085230 4.692995 6.345775 6.750631 6.979685 3.645135 7.982913 1.512058 9.016355 8.454609 2.423110 0.000000 3.393694 4.998505 2.403470 6.799053 7.123835 5.689381 6.976985 7.509966 8.117436 4.611691 9.177042 2.362876 10.250863 9.632450 2.424756 1.349317 0.000000 3.494226 4.600943 1.227941 6.494975 6.988975 5.626904 6.356816 7.293527 8.173628 4.445517 9.251153 2.400466 10.462433 9.581864 1.515059 2.309615 1.468295 0.000000 2.953988 4.814757 4.894838 6.379860 6.259771 4.944343 7.052280 7.055845 6.868703 4.162811 7.783761 2.595204 8.622816 8.369696 3.835397 1.484861 2.556592 3.765356 0.000000 4.772593 6.494801 2.989581 8.149665 8.500423 7.031056 8.382045 8.724550 9.407354 6.050554 10.478138 3.837627 11.463731 11.007634 3.861553 2.572490 1.506459 2.595737 3.216534 0.000000 5.252240 7.172512 3.506513 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3.799641 0.000000 5.186290 4.110197 8.031204 2.142844 3.092103 3.526083 1.094573 2.751412 4.164874 4.104420 4.990507 6.158577 6.270251 5.173556 6.061053 7.439570 8.057342 7.395846 8.123215 9.452855 9.613391 9.893644 3.122008 4.341015 1.769466 0.000000 3.983511 2.476228 6.797900 2.179706 2.726370 2.835421 1.089721 3.487329 4.146559 2.809439 4.975931 4.729339 6.428387 4.958293 4.649660 6.136551 6.784033 6.095113 6.906489 8.250092 8.631488 9.098666 2.387894 3.864574 1.771420 1.768595 0.000000 4.545660 4.897938 7.608160 2.151907 3.502301 3.072790 2.743341 1.094265 4.127742 4.106122 5.377600 5.812237 6.277400 6.297743 5.947701 6.598619 7.187118 6.899045 7.033737 8.328052 8.103355 8.099977 4.316193 3.085219 2.567257 3.036656 3.766181 0.000000 4.611413 5.025035 8.489129 2.184258 2.813115 2.709526 3.488973 1.090694 2.829505 4.112215 4.057414 6.042700 4.725920 5.246203 6.593200 6.745299 7.597447 7.590162 6.825085 8.729703 8.601195 8.667070 3.853315 2.397421 3.784200 3.777725 4.339673 1.767361 0.000000 5.529005 5.323605 9.030499 2.153033 3.078157 3.471100 2.813964 1.094892 3.347247 4.731746 4.345196 6.854364 5.163154 5.214749 7.120288 7.802267 8.551951 8.259155 8.121928 9.786712 9.693574 9.767754 3.832895 3.671057 3.210225 2.588166 3.796621 1.769594 1.770271 0.000000 4.871654 4.918454 9.364010 2.890215 2.182978 2.805028 4.331144 2.857582 1.086947 4.170210 2.082500 6.262716 2.638525 3.489544 7.176610 7.009392 8.130218 8.300608 6.786107 9.321612 9.468625 9.740835 3.113381 2.571147 5.035042 4.626371 4.779490 3.835552 2.234024 3.199111 0.000000 2.071383 2.496145 4.244569 5.199097 5.020200 3.965347 5.380806 6.371982 6.063861 2.581024 6.875670 1.092210 8.085312 7.011114 2.192563 2.148698 3.066756 3.119668 2.902832 4.463535 5.460198 6.407692 4.865426 4.290177 5.399362 6.435009 4.857147 6.466166 6.538611 7.293421 6.418270 0.000000 2.516506 3.104913 2.820037 4.582759 5.271924 4.023468 4.258220 5.446232 6.588477 2.965236 7.704931 2.175682 9.005310 8.017331 1.092939 3.106883 3.106819 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7.189720 6.458702 6.720162 5.947620 4.265896 4.948933 2.299140 8.224909 9.002277 9.740055 1.775118 0.000000 7.885249 7.277746 12.415866 5.596539 4.536782 5.804287 6.634936 5.660993 3.205033 6.945214 2.154816 9.129789 1.096587 2.791350 10.074254 9.996493 11.205708 11.337870 9.666803 12.449328 12.743274 13.090453 4.820599 5.861452 7.596022 6.501720 6.865277 6.740004 5.267760 5.402272 3.409546 8.995499 9.773669 10.365269 1.756773 1.775091 0.000000 6.684905 5.520397 10.979930 5.304751 3.850150 5.085086 6.028056 6.159710 3.239788 5.624522 2.146636 7.582635 2.781501 1.096373 8.546188 8.613340 9.845456 9.895923 8.402878 11.184064 11.810243 12.419805 3.469571 5.509722 7.063271 6.160223 5.746374 7.189842 6.058483 6.213974 4.115609 7.120892 8.501886 8.582629 2.592591 3.784983 3.133002 0.000000 7.311530 6.011951 11.517067 5.045410 3.853674 5.343096 5.603237 5.701372 3.240390 6.113404 2.145768 8.335436 2.777321 1.096346 9.093214 9.480243 10.629258 10.511328 9.435331 12.020648 12.520874 13.029123 3.527056 5.856916 6.687856 5.424945 5.476995 6.759705 5.748985 5.452556 4.115509 8.019127 8.849756 9.124641 3.126772 3.781773 2.588756 1.755850 0.000000 5.808892 4.314735 9.865148 4.002021 2.713030 4.074150 4.440393 5.046903 2.719520 4.565039 2.186724 6.711757 3.493138 1.089957 7.431823 7.932336 9.046220 8.870015 8.015521 10.471841 11.058139 11.644670 2.041915 4.772470 5.504617 4.522873 4.091546 6.013146 5.231665 5.065451 3.795499 6.343328 7.258692 7.404551 3.800818 4.337075 3.799151 1.770124 1.769040 0.000000 3.242280 4.701002 5.497441 6.568817 6.208332 5.067537 7.252296 7.392756 6.755846 4.220058 7.517676 2.825895 8.346881 7.971562 4.209963 2.124116 3.275950 4.346985 1.095218 3.999884 4.922358 5.843113 6.370839 4.805434 7.291570 8.306147 6.982861 7.514847 7.157853 8.415744 6.788951 2.705775 4.923219 4.780687 8.270624 8.263960 9.400314 7.878549 9.059309 7.629080 0.000000 2.688889 4.724686 5.465389 5.757642 5.649155 4.328053 6.610006 6.279152 6.123820 3.851024 7.089033 2.896872 7.841482 7.832404 4.193355 2.120739 3.233655 4.314660 1.094956 3.934730 4.347073 4.983079 6.091130 3.776593 6.545789 7.643997 6.604151 6.289341 5.936574 7.348537 5.917524 3.332668 4.560303 5.056735 7.935059 7.561442 8.887410 7.922350 8.878090 7.573859 1.756158 0.000000 3.970404 5.882325 5.147993 7.367438 7.294901 5.955926 8.049886 7.940136 7.843775 5.223961 8.759019 3.524427 9.516708 9.393591 4.570916 2.152457 2.749157 4.160892 1.089743 2.852132 3.515593 4.359976 7.622183 5.503985 7.878167 9.121300 7.941671 7.849158 7.656056 9.021136 7.682606 3.859668 5.193753 5.352713 9.525906 9.266392 10.576403 9.396566 10.462216 9.076048 1.781883 1.774827 0.000000 5.093366 6.867788 3.990204 8.585687 8.776310 7.340533 8.958003 9.171376 9.562365 6.393054 10.565188 4.196152 11.463563 11.109876 4.549928 2.760857 2.147169 3.463675 2.901880 1.092709 2.096405 3.201522 9.020352 7.040008 8.559434 10.043359 8.805424 8.866181 9.069187 10.252169 9.452776 4.661270 5.243844 5.236887 11.553063 11.239838 12.488689 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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:-.5398,.234,-.1811;.7432,-.8813,-1.6652;-4.6685,-1.8036,-.7644;2.4834,-1.3675,.9506;3.1446,-.3478,.0567;1.6696,-.1671,.4394;2.2248,-2.75,.3846;2.7704,-1.3782,2.4403;4.14,.6364,.5366;.6269,-.325,-.5858;5.2358,1.0549,-.1174;-1.666,.1424,-1.0955;6.1628,2.0702,.5017;5.6595,.5858,-1.4847;-2.3184,-1.2418,-1.1109;-2.7329,1.0887,-.5928;-3.9159,.4566,-.4455;-3.768,-.9687,-.7655;-2.4056,2.5175,-.3558;-5.2419,1.0365,-.0275;-5.5148,.8263,1.3951;-5.7258,.6495,2.5672;3.2693,-.6922,-.9633;1.4452,.5821,1.1881;1.347,-3.2019,.8578;3.086,-3.3925,.5929;2.0647,-2.7362,-.6933;1.9579,-1.8816,2.9731;2.8756,-.3756,2.8568;3.695,-1.9297,2.6393;3.9501,1.0567,1.5208;-1.3245,.4522,-2.0856;-1.8809,-1.8889,-.3465;-2.2402,-1.7515,-2.072;6.2449,2.9581,-.1367;5.8248,2.3874,1.4909;7.176,1.6617,.5972;5.7273,1.4375,-2.1717;6.6625,.1455,-1.4373;4.9879,-.1516,-1.9243;-1.95,2.9496,-1.2531;-1.6607,2.5972,.4428;-3.2797,3.1057,-.0773;-5.2762,2.1062,-.2481;-6.036,.5622,-.6139;-5.9155,.4935,3.6048; 0.5523721 0.1090669 0.1060589 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= 3.56D-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= 1145 1145 1145 1145 1145 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.390685566314 -964.446846915343 -0.056161349029 -964.446905843131 -0.000058927788 -964.447062253426 -0.000156410295 -964.447083204806 -0.000020951381 -964.447086773147 -0.000003568341 -964.447086888006 -0.000000114859 -964.447086915869 -0.000000027863 -964.447086916708 -0.000000000839 -964.447086916694 0.000000000014 -964.447086916857 -0.000000000163 -964.447086916628 0.000000000230 -964.447086917 12 9.598337229796e+02 -5.694211416723e+03 2.045171055949e+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. PT14746.900S Fri Sep 6 13:17:32 2024 -19.17622 -19.12303 -19.12024 -10.31029 -10.26758 -10.24416 -10.21241 -10.20192 -10.19788 -10.19335 -10.18597 -10.18446 -10.18305 -10.17771 -10.17529 -10.16887 -10.16741 -10.16013 -10.15529 -10.15442 -10.15390 -10.15374 -1.11264 -1.04934 -1.02696 -0.88387 -0.87468 -0.80622 -0.80408 -0.76212 -0.74746 -0.73488 -0.71345 -0.69049 -0.68585 -0.68368 -0.67678 -0.63126 -0.57969 -0.56357 -0.55439 -0.54144 -0.53469 -0.51998 -0.50354 -0.49547 -0.48308 -0.47251 -0.46683 -0.46572 -0.46500 -0.44827 -0.44360 -0.42971 -0.42859 -0.42359 -0.41936 -0.41117 -0.41082 -0.40238 -0.39680 -0.39545 -0.38945 -0.38396 -0.37824 -0.37765 -0.36892 -0.36627 -0.36226 -0.35272 -0.35046 -0.32717 -0.32136 -0.31961 -0.29737 -0.29039 -0.28444 -0.28183 -0.27398 -0.26595 -0.22744 -0.06414 -0.01741 0.00110 0.00817 0.01268 0.01677 0.01845 0.02041 0.02131 0.02683 0.03131 0.03504 0.03824 0.04280 0.04533 0.04839 0.04969 0.05248 0.05488 0.05686 0.05972 0.06153 0.06606 0.06855 0.07267 0.07388 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0.96384 0.96847 0.97908 0.98224 0.98763 0.99663 1.00154 1.00356 1.00584 1.01155 1.01884 1.02444 1.02727 1.02914 1.03310 1.04290 1.05016 1.05203 1.06131 1.06415 1.06592 1.07179 1.07796 1.08271 1.08768 1.09075 1.09854 1.10059 1.10860 1.11535 1.11761 1.12089 1.12544 1.12757 1.12867 1.13485 1.14359 1.14711 1.14935 1.15223 1.15694 1.16504 1.16642 1.17177 1.17817 1.18292 1.18527 1.18762 1.19306 1.20085 1.20607 1.20789 1.21155 1.21478 1.21615 1.22504 1.22879 1.23221 1.23724 1.24144 1.24448 1.25078 1.25811 1.26322 1.26490 1.26985 1.27997 1.28141 1.28299 1.28972 1.29265 1.29723 1.30190 1.30420 1.30829 1.31429 1.32245 1.32677 1.33311 1.33913 1.34524 1.34932 1.35264 1.35865 1.35966 1.36283 1.37085 1.37443 1.37917 1.38490 1.38972 1.39209 1.40018 1.40525 1.40945 1.41163 1.42148 1.42607 1.42947 1.44018 1.44298 1.44340 1.44534 1.45223 1.45535 1.46239 1.46409 1.46559 1.47258 1.47621 1.47875 1.48095 1.48670 1.49683 1.50497 1.50937 1.51282 1.52298 1.52470 1.53018 1.53725 1.53952 1.54268 1.54642 1.55304 1.56164 1.56581 1.56717 1.57140 1.58499 1.58772 1.59314 1.60003 1.60536 1.60808 1.61312 1.61880 1.62742 1.63764 1.64020 1.64704 1.65690 1.66501 1.66702 1.67663 1.68102 1.69324 1.69424 1.69727 1.70292 1.70886 1.72241 1.72683 1.73572 1.74729 1.75196 1.75755 1.75881 1.76424 1.76679 1.76958 1.78239 1.80601 1.81449 1.81884 1.82679 1.83583 1.84262 1.85153 1.85587 1.86947 1.87449 1.88204 1.89086 1.89804 1.90066 1.90626 1.91439 1.92129 1.92895 1.93527 1.94473 1.94875 1.96523 1.97411 1.97478 1.97798 1.99447 1.99749 2.00413 2.01452 2.01818 2.03041 2.03338 2.03524 2.05383 2.06397 2.07604 2.08933 2.09708 2.10674 2.11211 2.12815 2.13926 2.14607 2.15237 2.15666 2.16677 2.17241 2.18580 2.19402 2.21163 2.21432 2.21677 2.22621 2.23043 2.24029 2.24939 2.26042 2.27336 2.28141 2.28493 2.29454 2.30362 2.31416 2.33765 2.34083 2.35221 2.37093 2.38422 2.38710 2.39869 2.41171 2.42771 2.43077 2.44023 2.45980 2.46481 2.48905 2.49909 2.50544 2.52322 2.53501 2.54327 2.55487 2.57929 2.58973 2.60072 2.61175 2.64098 2.65492 2.67174 2.68852 2.69207 2.69296 2.70785 2.71250 2.72965 2.75263 2.77416 2.78463 2.79159 2.80211 2.80849 2.81556 2.81966 2.82232 2.82545 2.83595 2.84061 2.84602 2.85243 2.85712 2.87490 2.88273 2.88830 2.89493 2.90108 2.91274 2.91840 2.92503 2.92872 2.94131 2.94334 2.95527 2.95994 2.96217 2.96716 2.97309 2.97631 2.98353 2.98839 2.99524 3.00314 3.00884 3.01073 3.01569 3.02186 3.02947 3.03239 3.03693 3.04480 3.04951 3.06044 3.06592 3.07105 3.07574 3.08202 3.08707 3.09577 3.10075 3.11276 3.12338 3.12909 3.13799 3.14116 3.14427 3.15508 3.15825 3.16848 3.17514 3.17916 3.19225 3.19616 3.20455 3.21115 3.21661 3.22670 3.23201 3.23645 3.24169 3.24659 3.25039 3.25708 3.26358 3.26911 3.27246 3.27654 3.27858 3.28130 3.28841 3.29404 3.30345 3.31352 3.31613 3.32164 3.32906 3.34007 3.34572 3.35119 3.35662 3.36244 3.36678 3.37473 3.37913 3.38250 3.39408 3.39906 3.40828 3.42688 3.42797 3.43361 3.43940 3.46480 3.47924 3.49119 3.50366 3.51224 3.52458 3.53176 3.54426 3.55239 3.57078 3.57735 3.58204 3.59081 3.59360 3.60865 3.62639 3.63399 3.64248 3.65483 3.65686 3.66262 3.67509 3.68035 3.68587 3.69511 3.69646 3.70914 3.71929 3.73151 3.73901 3.74936 3.75890 3.76488 3.76902 3.77360 3.77937 3.79781 3.80631 3.81411 3.82291 3.83423 3.84152 3.86591 3.86962 3.88375 3.89924 3.90625 3.91845 3.92708 3.93069 3.94132 3.95061 3.95398 3.96262 3.97575 3.98634 3.99188 4.00032 4.01061 4.02448 4.03562 4.04830 4.05963 4.06790 4.08090 4.08630 4.09819 4.11429 4.12488 4.13060 4.14595 4.16587 4.18436 4.18978 4.20963 4.23765 4.24604 4.25795 4.26206 4.27424 4.29296 4.31111 4.32432 4.33486 4.33997 4.34395 4.35366 4.35686 4.36139 4.36468 4.36658 4.37280 4.37859 4.38272 4.38368 4.39257 4.39484 4.40362 4.40812 4.41533 4.41707 4.42707 4.43598 4.44924 4.45694 4.46664 4.47060 4.48050 4.49965 4.50514 4.51119 4.51486 4.52136 4.52889 4.54050 4.55031 4.55871 4.56783 4.56805 4.57198 4.58223 4.58618 4.58956 4.59682 4.60722 4.62308 4.63007 4.64960 4.65571 4.65800 4.66321 4.68318 4.69198 4.70364 4.70782 4.72703 4.74533 4.75479 4.76128 4.78030 4.78923 4.79224 4.79884 4.80544 4.81860 4.84801 4.86702 4.88383 4.89416 4.90311 4.91671 4.95229 4.98291 4.99034 5.00718 5.05323 5.09425 5.10205 5.10898 5.11142 5.12750 5.18455 5.23799 5.28997 5.31855 5.33251 5.36700 5.38590 5.41725 5.42286 5.44050 5.48104 5.48578 5.53728 5.54295 5.55429 5.56054 5.56707 5.58719 5.60463 5.61818 5.64964 5.67977 5.68847 5.69717 5.72019 5.73364 5.74487 5.74701 5.76099 5.76868 5.78198 5.78856 5.80043 5.80780 5.81788 5.82014 5.82705 5.83698 5.84936 5.86096 5.86593 5.88386 5.90807 5.92333 5.95110 5.99644 6.00652 6.04344 6.12787 6.13843 6.17607 6.29167 6.33939 6.38632 6.45038 6.59314 6.63212 6.69612 6.94149 7.01301 7.01580 7.09222 7.10972 7.12799 7.14079 7.14418 7.16168 7.19389 7.21687 7.23297 7.23558 7.27625 7.27926 7.29276 7.29848 7.30355 7.31072 7.32929 7.35128 7.36570 7.36762 7.36865 7.38297 7.39574 7.40533 7.41443 7.43055 7.43971 7.44110 7.45432 7.46172 7.47192 7.50179 7.50588 7.55541 7.57020 7.57935 7.58318 7.59661 7.62360 7.64695 7.66900 7.67079 7.67466 7.70800 7.71686 7.72305 7.73973 7.76222 7.77829 7.78930 7.80747 7.83158 7.84240 7.86039 7.87959 7.92626 7.94583 7.96639 7.99541 8.02187 8.02417 8.04610 8.05301 8.06441 8.07195 8.09013 8.10312 8.10948 8.11460 8.13243 8.13883 8.15003 8.16572 8.18878 8.24128 8.28231 8.28746 8.31570 8.39362 8.41121 8.41961 8.45505 8.48367 8.52073 8.60970 8.61478 8.62650 8.65369 8.70437 8.74384 8.76202 8.91282 9.04014 9.32072 14.39768 14.43284 14.44804 14.45537 14.46944 14.49203 14.59298 14.66131 14.69001 14.79837 14.80361 14.97887 15.03558 15.08311 15.24111 23.99143 24.22812 24.26110 24.34003 24.44961 24.45425 24.45886 24.52230 24.53331 24.59717 24.65347 24.66683 24.72001 24.76677 25.10827 25.15319 25.66835 25.72586 27.02122 50.26227 50.40760 50.49330 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 -0.524034 -0.803501 -0.895857 0.304614 0.313533 -0.160802 -0.562615 -0.502385 -0.677213 0.363170 0.448597 0.398752 -0.583620 -0.563286 -0.056292 0.086234 0.308901 0.015258 -0.510638 -0.327271 0.084601 -0.214723 0.146997 0.137287 0.157162 0.149840 0.167392 0.152084 0.162705 0.153857 0.153390 0.157888 0.222373 0.176946 0.167919 0.142076 0.169280 0.165844 0.166603 0.165369 0.179937 0.186547 0.154496 0.181150 0.187685 0.253751 -0.00000 4.7711 5.6415 1.3918 7.5184 -148.4033 -132.8479 -129.1085 -20.7321 4.3149 -8.0099 -11.6167 3.9386 7.6781 -20.7321 4.3149 -8.0099 228.4671 20.5635 21.0159 27.8263 116.9139 -9.1947 -25.4677 5.8620 -1.3015 18.6116 -12402.2838 -1644.8651 -1145.4710 -406.0833 -79.1598 -102.8965 -37.1149 -106.3218 -1.5281 -2366.2153 -2012.5859 -490.1537 -122.2029 20.0028 19.5551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Prallethrin_RR CONF68water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4470869 RMSD=1.774e-09 Dipole=-1.8211772,2.3307366,-0.0253913 Quadrupole=-7.8633601,-0.2371288,8.1004889,14.5290027,6.7873569,4.5061508 PG=C01 [X(C19H24O3)] 0 0.4059343696 0.1675897362 0.2056176928 0 -0.9046864594 -1.220906407 1.4086222564 0 4.4825665156 -2.0485863875 0.2943532195 0 -2.6560360694 -1.0651811865 -1.2401108105 0 -3.2917588086 -0.2563795229 -0.1365496429 0 -1.8126554278 -0.030249513 -0.4770144887 0 -2.4319681402 -2.5452682429 -1.0000540399 0 -2.9429680337 -0.7342335402 -2.692568782 0 -4.2622561602 0.8343331635 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-1.9702392701 -0.1168339438 0 2.0561253336 -2.2323525449 1.5934962265 0 -6.3088698017 2.9961483479 0.8105169056 0 -5.9028537491 2.7952417761 -0.9058259171 0 -7.2718005702 1.9204869909 -0.1904675763 0 -5.8295875401 1.0454680729 2.4496205626 0 -6.7964773127 -0.0256178998 1.4491668634 0 -5.1299318125 -0.4650844668 1.8479138639 0 1.8831337305 2.5382071805 1.8519566667 0 1.5854148538 2.5825271205 0.1217857634 0 3.2164384996 2.9218874985 0.7338360725 0 5.1874041953 1.8613303104 0.6651426127 0 5.9084993587 0.2566405117 0.6710809379 0 5.7869730218 1.1395317201 -3.4547571838