Gaussian 16 GINC-HAMILTON22 APULGAR Optimization Bioallethrin CONF204 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.504,.033,.136;.663,1.4587,1.4015;-4.7901,1.8068,.0222;2.7667,1.2854,-.894;3.153,.309,.1742;1.7433,.2861,-.3844;3.2605,1.0633,-2.3041;2.6705,2.7473,-.531;4.0484,-.8386,-.0779;.6169,.6792,.4867;5.1887,-1.1115,.5599;-1.6741,.295,.91;5.7713,-.2685,1.653;5.9982,-2.3237,.2061;-2.4166,1.5607,.4954;-2.647,-.8277,.6633;-3.8602,-.3753,.3229;-3.8415,1.0991,.2411;-2.2247,-2.2401,.8414;-5.0907,-1.1633,.0353;-5.1353,-1.7726,-1.3374;-4.1807,-1.726,-2.2559;3.2135,.7465,1.165;1.5148,-.5238,-1.0685;3.2711,.0131,-2.5923;2.6291,1.595,-3.0179;4.2784,1.4417,-2.4127;3.6415,3.2224,-.6828;1.9504,3.262,-1.1704;2.3763,2.9114,.502;3.7378,-1.5242,-.8612;-1.4028,.3266,1.9702;6.7723,.073,1.3769;5.8846,-.8489,2.572;5.1804,.6141,1.8876;6.9995,-2.044,-.1307;5.5326,-2.9134,-.5826;6.1327,-2.973,1.0748;-2.0066,1.9754,-.4283;-2.3815,2.3506,1.2448;-3.0567,-2.9324,.7317;-1.4673,-2.5105,.1042;-1.7735,-2.3902,1.8247;-5.9617,-.5125,.155;-5.2154,-1.9598,.7766;-6.0582,-2.2948,-1.5694;-4.3145,-2.196,-3.2203;-3.2403,-1.2162,-2.0909; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500942/Gau-2261356.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500942/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bioallethrin CONF204 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3405 1.4272 1.2027 1.2036 1.4979 1.5184 1.5105 1.5094 1.5165 1.4773 1.0848 1.4772 1.0846 1.0891 1.0912 1.0913 1.0917 1.0919 1.0865 1.3348 1.0863 1.4983 1.5 1.5248 1.5059 1.0949 1.093 1.0929 1.0877 1.0929 1.0893 1.0929 1.5192 1.0924 1.0894 1.3388 1.4849 1.4767 1.4892 1.0879 1.0911 1.0923 1.5025 1.0938 1.0952 1.3255 1.0855 1.0812 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0781 119.052 118.4442 115.9053 120.9123 112.8153 122.7516 113.7523 119.2646 113.2237 115.8135 122.4613 114.9473 119.1855 116.0674 114.2062 113.0786 110.4782 110.2898 107.602 107.3909 107.8 109.3505 110.9596 113.0919 107.4582 107.9017 107.8791 126.5155 116.1078 117.3766 122.9183 110.7979 126.2808 124.46 120.8977 114.6416 113.8357 107.7007 109.1061 105.0531 111.0966 109.891 110.3369 110.7899 113.7379 106.4674 107.3691 107.8154 111.117 112.1847 111.0392 107.8848 106.5158 107.8542 104.4756 111.2407 113.5287 109.0171 111.4477 107.1126 112.0367 120.3814 127.559 109.8725 128.2481 121.8753 126.2257 125.9543 107.8176 112.072 110.6175 110.8638 107.7611 108.6207 106.7033 114.5519 108.7831 110.3759 108.5224 108.6641 105.5442 126.6868 114.5538 118.7592 120.9145 122.455 116.6284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.57 178.8345 82.5349 -161.4223 -42.1793 2.6794 150.7544 -140.9677 7.1074 -142.7815 3.5101 -0.2894 146.0022 38.1129 158.7774 -82.1465 -30.8421 89.8224 -151.1015 -176.32 -55.6555 63.4206 89.7013 -151.9377 -30.557 160.3608 -81.2782 40.1024 -56.0934 62.2676 -176.3517 134.221 -8.535 -7.3708 -150.1268 123.4357 -56.7007 -164.6784 15.1852 -24.0394 155.8242 139.7943 -40.8258 -150.1345 29.2454 -6.7224 172.6575 -0.7889 179.5504 179.349 -0.3117 -121.2545 121.0942 -0.538 58.4252 -59.226 179.1417 119.8291 -1.0362 -121.8073 -59.8631 179.2716 58.5005 126.0667 8.5887 -112.3128 8.4842 -108.9938 130.1047 -110.2921 132.2299 11.3284 -128.7741 52.8383 -7.0988 174.5136 112.4844 -65.9032 172.0404 -7.4224 -68.964 111.5733 49.0571 -130.4056 2.4193 -178.3179 -179.3354 -0.0726 173.9327 -65.7855 52.3804 -4.1818 116.1 -125.7342 -176.1252 3.3394 4.5565 -175.9789 -79.0985 159.2828 43.9251 100.0851 -21.5336 -136.8912 3.4629 -176.3733 125.2241 -54.6121 -120.4783 59.6855 -179.7175 -0.2664 0.1126 179.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 662 A 640 A 1000 662 1779.3032339367 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.48D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.93D-07 NBFU= 639 Berny optimization. local minimum Step number 19 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00108 0.00251 0.00587 0.00646 0.00726 0.00742 0.00766 0.00796 0.00914 0.01065 0.01220 0.01310 0.01417 0.01617 0.01718 0.01871 0.02034 0.02076 0.02262 0.02399 0.02520 0.02837 0.02978 0.03076 0.03086 0.04045 0.04131 0.04492 0.04713 0.04725 0.05219 0.05532 0.05557 0.05627 0.05842 0.05925 0.06018 0.06494 0.06904 0.07048 0.07169 0.07311 0.07416 0.07536 0.07570 0.08242 0.09520 0.09688 0.10250 0.10486 0.12287 0.13581 0.13799 0.14745 0.15765 0.15941 0.15995 0.15995 0.15996 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16006 0.16009 0.16017 0.16047 0.16072 0.16112 0.16142 0.16274 0.17767 0.18581 0.21524 0.21818 0.22228 0.23018 0.23415 0.24660 0.24848 0.24915 0.25008 0.25021 0.25139 0.25543 0.27481 0.28746 0.28940 0.29633 0.30456 0.30731 0.31172 0.31328 0.31506 0.32503 0.33108 0.33147 0.33760 0.34062 0.34231 0.34312 0.34379 0.34444 0.34477 0.34482 0.34487 0.34514 0.34534 0.34542 0.34606 0.34639 0.34673 0.34685 0.34790 0.34865 0.34902 0.34979 0.35041 0.35210 0.35250 0.35309 0.35370 0.35464 0.35509 0.35718 0.35839 0.35914 0.37097 0.41535 0.55056 0.56515 0.60140 0.61339 1.01857 1.03309 -1.51497919e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.76710 -0.34957 -2.36551 0.07287 -3.06631 2.18533 -0.95385 -2.09330 1.05071 -3.13680 -0.00319 0.00227 3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001650 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.551242e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3599 1.4518 1.2109 1.2126 1.5098 1.534 1.5184 1.5175 1.534 1.4783 1.0837 1.478 1.0832 1.0909 1.0941 1.0945 1.0946 1.0951 1.0892 1.3411 1.087 1.5071 1.5084 1.5314 1.5122 1.0935 1.0963 1.0962 1.0894 1.0965 1.0921 1.0966 1.5272 1.0924 1.0903 1.346 1.4903 1.4832 1.4973 1.09 1.0941 1.096 1.5127 1.0961 1.0974 1.3302 1.0882 1.0839 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.3057 119.9498 117.9203 115.8791 119.9666 113.1037 123.7689 113.0045 119.7658 111.7164 116.1266 121.8323 115.404 118.573 117.1179 114.1515 112.9186 110.0797 110.1222 107.7783 107.8329 107.9471 109.4044 110.6126 112.2388 107.7454 108.5266 108.186 126.9781 115.7385 117.2832 122.8205 110.6695 126.51 124.9103 120.8377 114.252 113.2241 107.2369 107.6777 105.4138 111.9585 111.2667 110.2406 110.2968 113.7087 106.5124 107.8771 107.9129 110.8101 112.1594 110.7798 108.1636 106.5401 108.1726 104.396 110.7959 113.7423 109.2032 111.0294 107.6255 111.9146 120.009 128.074 109.9494 128.7063 121.3429 125.9193 126.1189 107.9579 112.115 109.76 110.4372 108.5721 109.1024 106.6877 115.2199 107.9476 110.222 108.3923 108.5291 106.1331 126.7253 114.2469 119.0277 121.0133 122.0399 116.9454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 0.2783 -179.6719 79.8795 -164.2744 -44.4417 3.2879 152.5355 -141.5835 7.6641 -142.2407 3.65 -0.6914 145.1993 37.6407 158.1389 -82.9574 -31.768 88.7302 -152.366 -175.9165 -55.4183 63.4854 87.8346 -153.628 -32.6948 158.1221 -83.3405 37.5927 -59.3422 59.1952 -179.8715 133.7412 -9.6127 -6.9572 -150.3111 142.3207 -37.877 -145.1117 34.6906 -6.0629 173.7394 133.367 -46.5808 -157.3056 22.7466 -12.9124 167.1397 -0.1915 179.9142 -179.9911 0.1146 -120.7922 121.862 0.4909 59.1083 -58.2375 -179.6086 121.0094 0.0205 -120.9586 -58.8956 -179.8844 59.1364 122.8872 5.4529 -115.939 5.9646 -111.4696 127.1384 -115.1553 127.4105 6.0185 -125.7927 54.736 -4.8744 175.6543 116.6955 -62.7759 174.004 -5.3128 -67.4706 113.2127 51.0464 -128.2704 1.5048 -178.9301 -179.0767 0.4884 179.4996 -59.7514 57.6022 0.1226 120.8717 -121.7748 -176.7813 2.5337 3.616 -177.069 -78.2713 160.4525 44.9477 101.2501 -20.0262 -135.5309 4.1779 -175.6844 125.2127 -54.6496 -119.935 60.2027 -179.7263 -0.1826 0.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483289155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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0.5211417 0.1139328 0.1085451 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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 1.23521434e+00 1.40528186e+00 1.08592408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002722236 -0.009006026 -0.009302635 0.001199343 0.009614604 0.011544821 -0.011652454 0.009889340 -0.002773299 0.001731529 0.005175805 -0.004074882 0.006241057 -0.002154924 0.006383319 -0.007588959 -0.004463323 -0.001988959 0.000812148 -0.001288265 -0.004010753 -0.000174383 0.003885969 0.001625123 -0.002507861 -0.001339527 -0.001547543 0.010394419 -0.001588833 -0.005152339 0.001190974 -0.000709327 0.000578860 -0.007430359 0.000610957 0.006434828 0.000723913 0.002846411 0.002561042 0.001096333 -0.002702848 -0.001211591 0.002446302 0.005899597 0.000798553 0.002610751 -0.003779055 0.001660654 -0.002909280 0.000690275 0.000149016 0.006220976 -0.006275122 0.001393366 -0.000135597 -0.003085473 0.000368035 -0.002542719 -0.000156213 0.002247152 -0.003084834 -0.001746760 -0.000736874 0.002930689 -0.000121603 -0.003719107 -0.001025163 0.000268096 -0.000319507 -0.001074153 0.000318221 0.000930551 -0.000033723 -0.001428570 0.000074423 -0.001392859 0.001298434 -0.001094171 0.002002707 0.000944506 0.000076452 0.002079484 0.000628300 -0.000735545 -0.001520854 0.000740829 -0.001446577 -0.001391338 -0.001139263 0.001702446 -0.000432919 -0.000110385 -0.000840164 0.002345427 0.000114568 -0.000723093 0.002179357 0.000339228 -0.000646649 0.000392799 -0.001573608 0.001722545 -0.001068698 0.001091868 0.000008435 0.002313653 0.000976227 -0.000396623 -0.001008298 -0.000924752 -0.001487740 0.000352384 -0.001197407 0.002185976 0.000663026 -0.000796926 -0.000634913 -0.000698100 0.000656158 0.000454513 -0.001501629 -0.000818008 -0.000293925 0.001967833 0.000650900 -0.001428240 0.001318150 0.000266170 0.001981296 -0.000621495 0.001928434 -0.000063515 0.000133870 -0.001372134 0.001048762 -0.001767641 -0.000911904 -0.000205980 -0.000288853 -0.000868392 -0.001788717 0.001227280 0.000723752 0.000693175 0.011652454 0.003204540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.626190780077 -965.626194792307 -0.000004012230 -965.626194816379 -0.000000024073 -965.626194831332 -0.000000014953 -965.626194833767 -0.000000002435 -965.626194834458 -0.000000000692 -965.626194834415 0.000000000044 -965.626194834455 -0.000000000040 -965.626194834433 0.000000000022 -965.626194834 9 9.613688458849e+02 -5.792687565083e+03 2.092975709939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT130563.500S Wed Oct 9 19:12:33 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.174539 -0.217784 -0.286469 0.256650 0.493988 -0.003712 -0.556634 -0.549900 0.097550 -0.521037 -0.083809 -0.637131 -0.742761 -0.607729 0.049845 -0.010817 1.194132 -0.261421 -0.516952 -0.892175 0.071164 -0.418370 0.150036 0.151368 0.128053 0.147718 0.143680 0.141425 0.140472 0.173668 0.095970 0.200809 0.146998 0.147236 0.133263 0.144913 0.132838 0.142791 0.201702 0.202359 0.156702 0.182397 0.160624 0.185019 0.161043 0.131861 0.130582 0.135306 -0.00000 -19.17596 -19.11716 -19.11183 -10.30940 -10.25932 -10.25052 -10.21108 -10.20780 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18467 -10.18448 -10.18332 -10.17259 -10.17188 -10.16964 -10.16950 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2.69800 2.71465 2.72159 2.72716 2.73520 2.74505 2.74892 2.76340 2.76643 2.77937 2.78042 2.78694 2.81679 2.82025 2.83089 2.84586 2.85478 2.86571 2.87877 2.88393 2.88790 2.89354 2.90247 2.91454 2.92343 2.93766 2.94140 2.94814 2.95901 2.96933 2.97546 2.99830 3.01507 3.04439 3.05833 3.06480 3.06993 3.08459 3.09894 3.11711 3.11974 3.13402 3.14925 3.16016 3.16418 3.18719 3.20279 3.21294 3.23201 3.24374 3.26175 3.28663 3.30808 3.33536 3.35462 3.37369 3.38445 3.44432 3.48634 3.52529 3.56231 3.58232 3.62842 3.65000 3.67316 3.69288 3.69924 3.75607 3.75673 3.78354 3.78923 3.79522 3.80958 3.81393 3.82291 3.82959 3.83405 3.84319 3.84347 3.85589 3.88077 3.91953 3.98208 4.04146 4.07240 4.14546 4.19390 4.20357 4.25717 4.27072 4.29296 4.30245 4.39653 4.44247 4.52774 4.56440 4.58901 5.08740 5.09600 5.11963 5.23409 5.30685 5.40655 5.66387 5.75200 5.89612 23.64440 23.68740 23.76807 23.79909 23.82476 23.87178 23.88086 23.88432 23.90400 23.92858 23.94879 23.96373 23.97314 23.98262 23.98802 24.00759 24.20812 24.24498 24.27308 49.93216 50.03044 50.04125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139052 -0.212125 -0.285376 0.196279 0.580831 -0.016754 -0.517439 -0.535546 -0.085336 -0.603603 0.088078 -0.479644 -0.731407 -0.613017 0.038181 0.003514 1.134353 -0.312818 -0.522924 -0.894229 0.073403 -0.425701 0.143836 0.155318 0.127872 0.150167 0.148534 0.144467 0.139705 0.166783 0.090173 0.197504 0.148686 0.147058 0.137517 0.146022 0.134133 0.143998 0.203626 0.201453 0.159961 0.180948 0.163697 0.185516 0.163362 0.133237 0.131695 0.136959 -0.00000 1.15439897e+00 1.39983634e+00 2.43101929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9342 3.5580 0.6179 4.6530 -138.9005 -138.1338 -133.2222 -14.2672 3.1715 -3.9088 -2.1483 -1.3816 3.5300 -14.2672 3.1715 -3.9088 94.4684 1.7160 -2.6744 25.5048 93.5810 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Gaussian 16 GINC-HAMILTON22 APULGAR Optimization Bioallethrin CONF204 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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Optimization Bioallethrin CONF204 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3599 1.4518 1.2109 1.2126 1.5098 1.534 1.5184 1.5175 1.534 1.4783 1.0837 1.478 1.0832 1.0909 1.0941 1.0945 1.0946 1.0951 1.0892 1.3411 1.087 1.5071 1.5084 1.5314 1.5122 1.0935 1.0963 1.0962 1.0894 1.0965 1.0921 1.0966 1.5272 1.0924 1.0903 1.346 1.4903 1.4832 1.4973 1.09 1.0941 1.096 1.5127 1.0961 1.0974 1.3302 1.0882 1.0839 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.3057 119.9498 117.9203 115.8791 119.9666 113.1037 123.7689 113.0045 119.7658 111.7164 116.1266 121.8323 115.404 118.573 117.1179 114.1515 112.9186 110.0797 110.1222 107.7783 107.8329 107.9471 109.4044 110.6126 112.2388 107.7454 108.5266 108.186 126.9781 115.7385 117.2832 122.8205 110.6695 126.51 124.9103 120.8377 114.252 113.2241 107.2369 107.6777 105.4138 111.9585 111.2667 110.2406 110.2968 113.7087 106.5124 107.8771 107.9129 110.8101 112.1594 110.7798 108.1636 106.5401 108.1726 104.396 110.7959 113.7423 109.2032 111.0294 107.6255 111.9146 120.009 128.074 109.9494 128.7063 121.3429 125.9193 126.1189 107.9579 112.115 109.76 110.4372 108.5721 109.1024 106.6877 115.2199 107.9476 110.222 108.3923 108.5291 106.1331 126.7253 114.2469 119.0277 121.0133 122.0399 116.9454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.2783 -179.6719 79.8795 -164.2744 -44.4417 3.2879 152.5355 -141.5835 7.6641 -142.2407 3.65 -0.6914 145.1993 37.6407 158.1389 -82.9574 -31.768 88.7302 -152.366 -175.9165 -55.4183 63.4854 87.8346 -153.628 -32.6948 158.1221 -83.3405 37.5927 -59.3422 59.1952 -179.8715 133.7412 -9.6127 -6.9572 -150.3111 142.3207 -37.877 -145.1117 34.6906 -6.0629 173.7394 133.367 -46.5808 -157.3056 22.7466 -12.9124 167.1397 -0.1915 179.9142 -179.9911 0.1146 -120.7922 121.862 0.4909 59.1083 -58.2375 -179.6086 121.0094 0.0205 -120.9586 -58.8956 -179.8844 59.1364 122.8872 5.4529 -115.939 5.9646 -111.4696 127.1384 -115.1553 127.4105 6.0185 -125.7927 54.736 -4.8744 175.6543 116.6955 -62.7759 174.004 -5.3128 -67.4706 113.2127 51.0464 -128.2704 1.5048 -178.9301 -179.0767 0.4884 179.4996 -59.7514 57.6022 0.1226 120.8717 -121.7748 -176.7813 2.5337 3.616 -177.069 -78.2713 160.4525 44.9477 101.2501 -20.0262 -135.5309 4.1779 -175.6844 125.2127 -54.6496 -119.935 60.2027 -179.7263 -0.1826 0.1302 179.6739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00095 0.00102 0.00112 0.00115 0.00169 0.00178 0.00242 0.00257 0.00283 0.00460 0.00466 0.00813 0.01289 0.01404 0.01450 0.01823 0.01896 0.01906 0.01938 0.02051 0.02120 0.02350 0.02448 0.02842 0.02922 0.03188 0.03475 0.03724 0.03971 0.04071 0.04432 0.04533 0.04551 0.04586 0.04609 0.04742 0.04961 0.05170 0.05423 0.05527 0.05634 0.05717 0.05842 0.05846 0.06003 0.06266 0.06434 0.06623 0.06893 0.08598 0.08919 0.09575 0.10428 0.11303 0.11942 0.12038 0.12098 0.12218 0.12335 0.12358 0.12559 0.13047 0.13382 0.13580 0.13726 0.14035 0.14110 0.14136 0.14398 0.14467 0.14607 0.14655 0.15019 0.15720 0.16032 0.16979 0.17115 0.18077 0.18195 0.18309 0.18820 0.19648 0.20528 0.20946 0.21245 0.21786 0.22498 0.22772 0.23118 0.23550 0.25458 0.25942 0.26056 0.27517 0.28593 0.29824 0.30074 0.31569 0.31707 0.31741 0.31996 0.32053 0.32182 0.32260 0.32394 0.32465 0.32661 0.32745 0.32893 0.32927 0.33298 0.33345 0.33550 0.33559 0.33691 0.33864 0.34063 0.34095 0.34176 0.34364 0.34394 0.34627 0.34707 0.34781 0.34899 0.34970 0.35041 0.35497 0.35721 0.36410 0.37047 0.38431 0.44644 0.54337 0.61461 0.62514 0.82496 0.83717 Angle between quadratic step and forces= 72.87 degrees. 1 2 0.00081595 0.00000033 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56977 2.74356 2.28826 2.29145 2.85308 2.89879 2.86939 2.86768 2.89889 2.79352 2.04787 2.79298 2.04692 2.06144 2.06761 2.06837 2.06845 2.06945 2.05827 2.53422 2.05413 2.84803 2.85051 2.89392 2.85772 2.06646 2.07173 2.07158 2.05868 2.07217 2.06373 2.07226 2.88608 2.06436 2.06037 2.54351 2.81618 2.80293 2.82944 2.05979 2.06763 2.07114 2.85861 2.07126 2.07384 2.51374 2.05647 2.04828 2.05000 2.02992 2.09352 2.05810 2.02247 2.09381 1.97403 2.16017 1.97230 2.09031 1.94982 2.02679 2.12638 2.01418 2.06949 2.04409 1.99232 1.97080 1.92125 1.92200 1.88109 1.88204 1.88403 1.90947 1.93055 1.95894 1.88051 1.89415 1.88820 2.21619 2.02002 2.04698 2.14362 1.93155 2.20802 2.18010 2.10902 1.99407 1.97613 1.87164 1.87933 1.83982 1.95404 1.94197 1.92406 1.92504 1.98459 1.85899 1.88281 1.88344 1.93400 1.95755 1.93347 1.88781 1.85948 1.88797 1.82205 1.93375 1.98518 1.90596 1.93783 1.87842 1.95328 2.09455 2.23531 1.91898 2.24635 2.11783 2.19771 2.20119 1.88422 1.95678 1.91567 1.92749 1.89494 1.90420 1.86205 2.01097 1.88404 1.92374 1.89180 1.89419 1.85237 2.21177 1.99398 2.07743 2.11208 2.13000 2.04108 0.00486 -3.13587 1.39416 -2.86713 -0.77565 0.05739 2.66225 -2.47110 0.13376 -2.48257 0.06370 -0.01207 2.53421 0.65695 2.76004 -1.44788 -0.55446 1.54863 -2.65929 -3.07032 -0.96723 1.10803 1.53300 -2.68131 -0.57063 2.75975 -1.45457 0.65612 -1.03572 1.03315 -3.13935 2.33422 -0.16777 -0.12143 -2.62342 2.48397 -0.66108 -2.53268 0.60546 -0.10582 3.03232 2.32769 -0.81299 -2.74550 0.39700 -0.22536 2.91714 -0.00334 3.14009 -3.14144 0.00200 -2.10822 2.12689 0.00857 1.03163 -1.01644 -3.13476 2.11201 0.00036 -2.11113 -1.02792 -3.13958 1.03212 2.14479 0.09517 -2.02352 0.10410 -1.94551 2.21898 -2.00984 2.22373 0.10504 -2.19550 0.95532 -0.08507 3.06575 2.03672 -1.09565 3.03694 -0.09273 -1.17758 1.97593 0.89093 -2.23874 0.02626 -3.12292 -3.12548 0.00852 3.13286 -1.04286 1.00535 0.00214 2.10961 -2.12537 -3.08542 0.04422 0.06311 -3.09044 -1.36609 2.80042 0.78449 1.76715 -0.34952 -2.36546 0.07292 -3.06627 2.18537 -0.95382 -2.09326 1.05073 -3.13682 -0.00319 0.00227 3.13590 0.00001 0.00000 -0.00002 -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 -0.00001 -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 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0.5211417 0.1139328 0.1085451 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 646 646 647 647 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626194834473 -965.626194834 1 9.613688443664e+02 -5.792687562892e+03 2.092975709267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.26% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.53D+02 6.16D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 6.40D+01 1.83D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.00D-01 7.15D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.68D-03 2.72D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.83D-06 1.77D-04. 112 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.29D-09 4.89D-06. 29 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.96D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.55D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 864 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.981 21.829 218.890 -10.614 -2.738 202.130 386.267 37.368 320.917 -13.677 -4.739 309.617 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85966.200S Wed Oct 9 23:32:27 2024 -19.17596 -19.11716 -19.11183 -10.30940 -10.25932 -10.25052 -10.21108 -10.20780 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18467 -10.18448 -10.18332 -10.17259 -10.17188 -10.16964 -10.16950 -10.16632 -10.16425 -1.11559 -1.04529 -1.02987 -0.89375 -0.87621 -0.81708 -0.80852 -0.76843 -0.75361 -0.74160 -0.71755 -0.70212 -0.69921 -0.68854 -0.68091 -0.63666 -0.58338 -0.57188 -0.56845 -0.55941 -0.54564 -0.51675 -0.50739 -0.49292 -0.48508 -0.48096 -0.47518 -0.47018 -0.46467 -0.45513 -0.44659 -0.44136 -0.43695 -0.43595 -0.42652 -0.42361 -0.41206 -0.41109 -0.40820 -0.39992 -0.39599 -0.39263 -0.39159 -0.39025 -0.38534 -0.38043 -0.37532 -0.36535 -0.36393 -0.36232 -0.34871 -0.33840 -0.32868 -0.31935 -0.29622 -0.28910 -0.27355 -0.26769 -0.25427 -0.23532 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1.16347 1.16962 1.17748 1.19020 1.21599 1.23158 1.24268 1.25379 1.25639 1.27327 1.28944 1.29790 1.31393 1.31756 1.33641 1.33730 1.34918 1.35828 1.36517 1.38814 1.39586 1.40554 1.40936 1.41187 1.42212 1.43559 1.44118 1.44812 1.45334 1.45588 1.45885 1.46184 1.46507 1.46675 1.47688 1.48309 1.49241 1.49443 1.50462 1.50915 1.51738 1.51876 1.53114 1.54101 1.54741 1.55660 1.56632 1.57318 1.57491 1.57718 1.58354 1.59022 1.60083 1.60937 1.61099 1.62257 1.62770 1.63281 1.63821 1.64105 1.64696 1.65351 1.66173 1.67306 1.68067 1.68198 1.68595 1.69231 1.69631 1.70462 1.71019 1.71418 1.71810 1.72898 1.73690 1.74108 1.74529 1.75289 1.76173 1.76799 1.77598 1.77995 1.78863 1.80504 1.80848 1.81681 1.81970 1.82350 1.84149 1.84969 1.85306 1.86310 1.87319 1.88108 1.89250 1.89437 1.90367 1.91094 1.91781 1.93269 1.94728 1.95447 1.96547 1.97612 1.99690 2.00525 2.01008 2.01532 2.03315 2.03415 2.04207 2.05498 2.07543 2.07575 2.08362 2.09977 2.10520 2.11033 2.11887 2.13428 2.14192 2.14525 2.16406 2.16737 2.16958 2.17859 2.18894 2.20383 2.20787 2.22921 2.23204 2.24489 2.27270 2.28222 2.28864 2.30134 2.31475 2.33733 2.33960 2.35922 2.37546 2.38301 2.39207 2.40916 2.42026 2.42803 2.43855 2.45247 2.45679 2.46253 2.47142 2.47793 2.49232 2.49805 2.50494 2.50934 2.51892 2.52939 2.53044 2.53685 2.54076 2.54441 2.54658 2.55327 2.56604 2.56919 2.58090 2.58206 2.59642 2.59896 2.60674 2.62406 2.62640 2.64162 2.64671 2.65526 2.66023 2.66713 2.67197 2.68319 2.69800 2.71465 2.72159 2.72716 2.73520 2.74505 2.74892 2.76340 2.76643 2.77937 2.78042 2.78694 2.81679 2.82025 2.83089 2.84586 2.85478 2.86571 2.87877 2.88393 2.88790 2.89354 2.90247 2.91454 2.92343 2.93766 2.94140 2.94814 2.95901 2.96933 2.97546 2.99830 3.01507 3.04439 3.05833 3.06480 3.06993 3.08459 3.09894 3.11711 3.11974 3.13402 3.14925 3.16016 3.16418 3.18719 3.20279 3.21294 3.23201 3.24374 3.26175 3.28663 3.30808 3.33536 3.35462 3.37369 3.38445 3.44432 3.48634 3.52529 3.56231 3.58232 3.62842 3.65000 3.67316 3.69288 3.69924 3.75607 3.75673 3.78354 3.78923 3.79522 3.80958 3.81393 3.82291 3.82959 3.83405 3.84319 3.84347 3.85589 3.88077 3.91953 3.98208 4.04146 4.07240 4.14546 4.19390 4.20357 4.25717 4.27072 4.29296 4.30245 4.39653 4.44247 4.52774 4.56440 4.58901 5.08740 5.09600 5.11963 5.23409 5.30685 5.40655 5.66387 5.75200 5.89612 23.64440 23.68740 23.76807 23.79909 23.82476 23.87178 23.88086 23.88432 23.90400 23.92858 23.94879 23.96373 23.97314 23.98262 23.98802 24.00759 24.20812 24.24498 24.27308 49.93216 50.03044 50.04125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139052 -0.212125 -0.285375 0.196279 0.580831 -0.016754 -0.517439 -0.535546 -0.085336 -0.603603 0.088078 -0.479644 -0.731407 -0.613017 0.038181 0.003513 1.134353 -0.312818 -0.522924 -0.894229 0.073403 -0.425701 0.143836 0.155318 0.127872 0.150167 0.148534 0.144467 0.139705 0.166783 0.090173 0.197504 0.148686 0.147058 0.137517 0.146022 0.134133 0.143998 0.203626 0.201453 0.159961 0.180948 0.163697 0.185516 0.163362 0.133237 0.131695 0.136959 -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 0.139052 -0.212125 -0.285375 0.196279 0.724667 0.138564 -0.090865 -0.084591 0.004836 -0.603603 0.088078 -0.282140 -0.298146 -0.188864 0.443260 0.003513 1.134353 -0.312818 -0.018318 -0.545350 0.206640 -0.157047 -0.00000 1.15439754e+00 1.39983527e+00 2.43102055e-01 2.99981411e+02 2.18290592e+01 2.18889742e+02 -1.06139559e+01 -2.73802188e+00 2.02130328e+02 -1.2839 0.0005 0.0005 0.0007 2.2058 4.3932 12.8501 19.1992 26.0310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7471 19.1921 26.0167 34.1547 46.7957 62.4278 79.4477 89.2251 97.0374 116.9992 127.3730 128.0538 137.4115 144.1732 167.0231 174.9022 185.6846 209.1871 222.2868 248.2455 272.4417 277.6490 296.9863 302.7350 332.7211 349.2799 358.0367 370.1961 404.4989 436.5142 441.4481 466.8670 503.9614 517.3949 521.9543 549.5411 553.1428 580.3684 588.5172 633.6924 661.6891 703.7703 736.7021 768.1648 794.2288 833.3629 840.5054 871.4678 879.7851 896.4453 911.7529 927.3196 948.9594 962.9558 966.1262 976.5636 982.8611 993.7878 1012.3865 1015.5216 1029.6961 1036.9017 1041.2305 1046.5653 1061.3361 1064.4232 1081.3219 1092.1561 1099.9534 1106.1218 1114.4924 1140.4533 1164.4865 1176.2688 1186.2841 1207.0657 1214.0391 1240.8307 1259.9879 1270.8420 1310.9273 1317.8199 1330.2399 1337.5222 1351.3854 1372.6484 1381.4791 1404.1227 1413.1241 1416.7273 1417.4114 1424.2380 1430.8068 1446.8063 1450.6504 1460.0666 1471.3320 1471.3859 1475.1118 1487.0084 1488.9695 1489.4877 1492.6667 1493.1157 1499.7379 1512.9406 1515.2188 1697.1027 1705.8658 1722.4718 1763.2893 1777.0711 3000.9634 3005.4967 3009.6681 3017.0685 3018.8993 3022.9289 3042.1728 3042.8803 3047.9147 3053.3499 3068.5113 3069.4105 3070.5280 3078.0843 3093.4305 3105.1174 3117.0521 3119.1010 3122.4062 3123.7757 3129.5415 3133.1276 3136.3171 3161.3438 3168.7833 3215.3435 4.1773 4.3808 3.5365 3.7190 3.8943 5.0075 3.1437 4.8001 3.2441 1.5970 1.5323 1.1249 2.6048 2.1691 2.6604 2.1485 1.3416 1.4940 2.1823 1.4802 2.9017 2.2720 3.2727 2.9522 3.2341 5.6462 3.0630 3.4140 2.5368 2.9324 2.8636 2.4340 3.4916 2.9061 2.3729 3.1454 1.6120 2.9179 3.1046 4.4127 3.9503 4.5424 3.7463 4.1580 4.0114 3.4727 3.1532 2.0495 2.1438 2.9276 2.4924 3.3484 1.3789 1.8224 1.4115 1.7146 1.6917 1.6751 1.3093 1.7594 1.1539 2.4328 2.1449 2.2630 2.2461 1.6451 1.6914 1.8285 1.6496 1.4214 1.9293 1.8629 2.1300 2.3041 1.5018 1.9966 2.3768 1.3053 2.4667 1.6208 2.0263 1.9758 1.3042 1.9876 1.4378 1.3117 1.7806 1.4090 1.3834 1.3107 1.4702 1.2433 1.2428 1.1965 1.1159 1.8727 1.0523 1.0771 1.0884 1.0525 1.0694 1.0515 1.0421 1.0525 1.0937 1.1009 1.1065 4.6810 7.4489 6.2666 11.4431 12.3948 1.0381 1.0642 1.0410 1.0392 1.0413 1.0376 1.0957 1.0994 1.0990 1.0843 1.0631 1.1010 1.0949 1.1015 1.0995 1.0991 1.1020 1.0957 1.0997 1.0736 1.0973 1.0873 1.0757 1.0886 1.0866 1.1155 0.0004 0.0010 0.0014 0.0026 0.0050 0.0115 0.0117 0.0225 0.0180 0.0129 0.0146 0.0109 0.0290 0.0266 0.0437 0.0387 0.0273 0.0385 0.0635 0.0537 0.1269 0.1032 0.1701 0.1594 0.2109 0.4058 0.2313 0.2757 0.2446 0.3292 0.3288 0.3126 0.5225 0.4584 0.3809 0.5597 0.2906 0.5791 0.6335 1.0440 1.0190 1.3256 1.1979 1.4456 1.4908 1.4210 1.3124 0.9171 0.9777 1.3861 1.2207 1.6965 0.7316 0.9956 0.7762 0.9634 0.9629 0.9747 0.7906 1.0690 0.7208 1.5411 1.3701 1.4604 1.4907 1.0982 1.1652 1.2850 1.1759 1.0246 1.4119 1.4276 1.7017 1.8783 1.2452 1.7139 2.0640 1.1841 2.3072 1.5423 2.0517 2.0217 1.3597 2.0950 1.5471 1.4561 2.0021 1.6367 1.6277 1.5500 1.7403 1.4859 1.4991 1.4757 1.3836 2.3522 1.3421 1.3740 1.3953 1.3711 1.3969 1.3745 1.3680 1.3824 1.4494 1.4847 1.4967 7.9434 12.7712 10.9543 20.9624 23.0621 5.5084 5.6639 5.5559 5.5736 5.5912 5.5862 5.9745 5.9978 6.0151 5.9561 5.8975 6.1113 6.0820 6.1488 6.1989 6.2434 6.3085 6.2807 6.3171 6.1722 6.3318 6.2885 6.2343 6.4099 6.4286 6.7949 0.2139 0.5795 0.6165 0.2252 0.5831 2.0483 0.5301 1.0175 2.4777 0.3750 0.4144 0.3439 0.4392 0.0762 2.8330 0.3302 0.8076 0.1184 1.6851 0.4966 1.7641 1.7504 5.0917 0.8510 3.9689 16.2811 0.6391 4.2389 2.1990 1.8346 2.4033 0.6107 8.0729 2.6740 1.0970 14.7493 7.6409 0.5266 3.5245 6.3052 1.3401 3.4700 5.5482 18.4740 2.6628 3.5429 16.7375 8.5423 37.1847 8.9486 1.2976 21.2624 38.1610 8.2759 0.8784 5.5374 15.5103 4.3876 12.3912 57.4077 13.8499 7.6679 62.7561 3.9449 2.2438 5.6381 1.3961 25.3818 0.3635 11.2647 18.9407 221.3942 214.2105 264.9804 41.3142 24.4799 114.8185 18.9483 47.1369 11.2626 32.8568 58.1186 2.0680 2.6791 29.2652 23.3456 7.6032 84.0661 10.4726 15.0504 28.0426 7.1589 5.6244 3.5783 4.0467 67.9554 4.5414 16.6778 0.7960 8.4474 23.2030 1.7314 15.5745 6.9803 1.9902 17.4583 2.5974 39.6985 59.7957 3.5219 196.4606 334.6380 37.6774 22.7807 64.0415 22.7208 13.2959 47.4269 3.6248 12.0331 30.3288 9.9495 2.3468 18.5011 7.1221 38.4041 23.2255 19.1189 3.4346 23.1387 17.3051 19.3529 4.0596 16.2010 7.7129 1.1162 8.9957 15.8285 0.00 -0.09 0.03 0.01 -0.08 0.02 -0.06 0.05 0.05 0.05 -0.08 -0.02 0.00 -0.02 0.01 0.00 -0.10 0.03 0.06 -0.12 -0.02 0.10 -0.07 -0.07 -0.04 0.00 0.03 0.00 -0.09 0.02 -0.09 0.10 0.02 0.00 -0.07 0.02 -0.11 0.19 -0.02 -0.13 0.11 0.06 -0.04 -0.04 0.05 0.04 -0.03 -0.02 0.02 0.02 -0.01 -0.03 0.01 0.03 0.09 -0.04 -0.05 0.04 0.08 -0.04 0.05 0.13 -0.05 0.04 0.13 -0.05 0.01 0.02 -0.01 -0.02 -0.13 0.06 0.02 -0.13 0.02 0.09 -0.18 -0.03 0.08 -0.09 -0.05 0.13 -0.04 -0.10 0.13 -0.12 -0.08 0.10 -0.05 -0.07 -0.03 -0.06 0.07 0.02 -0.11 0.02 -0.09 0.24 -0.08 -0.17 0.24 0.02 -0.08 0.18 -0.05 -0.11 0.16 -0.00 -0.11 0.04 0.09 -0.20 0.15 0.10 -0.07 -0.04 0.06 -0.06 -0.07 0.06 0.11 -0.00 -0.08 0.09 -0.05 -0.05 0.11 -0.08 -0.06 0.01 0.09 -0.01 0.07 0.06 -0.07 0.06 0.18 -0.07 0.05 0.18 -0.06 0.03 0.09 -0.03 -0.03 -0.00 -0.07 -0.00 0.05 -0.09 0.02 -0.05 0.19 -0.04 0.01 -0.07 -0.02 0.04 -0.04 -0.03 0.02 -0.07 -0.07 -0.02 -0.06 -0.02 0.02 -0.11 -0.04 0.04 0.02 -0.02 0.03 -0.08 0.03 0.00 0.10 -0.04 -0.03 -0.06 0.15 -0.04 0.15 0.00 0.00 0.15 -0.02 -0.03 -0.00 -0.04 -0.03 -0.06 -0.02 -0.04 0.03 -0.00 -0.04 0.09 -0.06 -0.03 -0.14 -0.01 -0.04 0.08 0.08 0.05 0.06 0.14 0.11 -0.00 0.01 0.06 -0.04 -0.05 0.00 -0.05 -0.08 -0.03 -0.04 -0.08 -0.04 -0.09 -0.07 -0.02 -0.05 -0.02 0.02 -0.10 -0.03 0.00 -0.14 0.00 0.04 -0.11 -0.12 0.06 -0.01 -0.05 -0.06 -0.06 0.14 -0.05 0.26 0.23 -0.07 0.13 0.17 -0.05 0.12 -0.01 -0.01 0.25 -0.08 0.04 0.11 0.08 -0.02 0.12 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.447,-.0654,.1657;.7819,1.3444,1.4317;-4.6494,1.899,.0942;2.7119,1.2638,-1.0614;3.2448,.3777,.0387;1.794,.2092,-.4303;3.1189,1.0113,-2.5023;2.5027,2.7344,-.7507;4.219,-.7118,-.1831;.7039,.5789,.4968;5.2294,-1.0672,.6239;-1.6038,.216,.9966;5.5633,-.3995,1.9331;6.1445,-2.2098,.26;-2.295,1.5358,.6425;-2.6279,-.8614,.7187;-3.8186,-.3432,.3644;-3.7346,1.1371,.3247;-2.2572,-2.2975,.8637;-5.09,-1.0604,.0312;-5.1476,-1.6588,-1.3569;-4.1688,-1.6748,-2.2576;3.3005,.8798,.9974;1.5732,-.6481,-1.0545;3.1995,-.05,-2.7412;2.3843,1.4521,-3.1829;4.0889,1.4755,-2.7065;3.43,3.2826,-.9447;1.724,3.1574,-1.3941;2.2135,2.8995,.2864;4.0904,-1.2805,-1.1006;-1.2768,.1927,2.0399;6.585,-.0028,1.9068;5.5332,-1.1291,2.7506;4.893,.4199,2.1904;7.1847,-1.8695,.1927;5.8734,-2.6668,-.6941;6.1201,-2.9886,1.0315;-1.8424,1.9849,-.2445;-2.2616,2.277,1.4414;-3.0924,-2.9614,.641;-1.4317,-2.5366,.1865;-1.8993,-2.4996,1.8798;-5.9167,-.3484,.1355;-5.2792,-1.8567,.7623;-6.1046,-2.1115,-1.609;-4.3135,-2.1278,-3.2316;-3.1977,-1.2335,-2.06; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin CONF204 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1772.7648521130 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480376890 0.000000 2.258426 0.000000 4.639411 5.620963 0.000000 3.640209 3.153899 7.478463 0.000000 3.720428 2.990158 8.039623 1.509783 0.000000 2.335061 2.404220 6.681869 1.533975 1.534026 0.000000 4.581826 4.587926 8.238693 1.518417 2.621838 2.586880 0.000000 4.168805 3.107393 7.250090 1.517511 2.593815 2.642233 2.533132 0.000000 4.723441 4.318526 9.248864 2.635499 1.478267 2.605789 3.091605 3.891540 0.000000 1.359862 1.210894 5.528333 2.632317 2.589676 1.477980 3.874748 3.072109 3.805795 0.000000 5.782263 5.123345 10.328057 3.822486 2.523610 3.813466 4.306660 4.876063 1.341054 4.817221 0.000000 1.451827 2.674684 3.594831 4.894741 4.944921 3.685228 5.931177 5.124284 6.013087 2.388908 6.962561 0.000000 6.273647 5.114139 10.628419 4.456903 3.093246 4.490439 5.257203 5.137206 2.526491 5.160801 1.507112 7.254121 0.000000 6.932136 6.539317 11.550621 5.059091 3.892550 5.025416 5.211504 6.223224 2.479445 6.118208 1.508422 8.152430 2.532645 0.000000 2.491269 3.182248 2.444521 5.295891 5.691682 4.430649 6.282947 5.137643 6.940160 3.151256 7.961928 1.531397 8.195347 9.241242 0.000000 2.386595 4.123191 3.477912 6.016539 6.040384 4.692483 6.848917 6.435166 6.907665 3.636561 7.860565 1.512241 8.293615 8.887264 2.421383 0.000000 3.388861 5.015125 2.406400 6.874796 7.107529 5.695398 7.627699 7.118528 8.064636 4.617427 9.080585 2.370200 9.512272 10.136934 2.435028 1.345969 0.000000 3.504278 4.654819 1.212585 6.595083 7.026440 5.656548 7.414765 6.527768 8.181483 4.476808 9.235903 2.416738 9.560300 10.430847 1.527246 2.318182 1.483248 0.000000 2.957368 4.777198 4.891337 6.409382 6.173181 4.936536 7.154029 7.112067 6.749110 4.144365 7.590726 2.600382 8.118192 8.423738 3.839834 1.490259 2.550769 3.777543 0.000000 4.750307 6.497942 2.992678 8.213701 8.457904 7.015228 8.837210 8.524082 9.317946 6.039279 10.336349 3.836003 10.841853 11.295393 3.863402 2.563960 1.497274 2.598503 3.201286 0.000000 5.191675 7.207988 3.874521 8.390553 8.748009 7.248025 8.762262 8.842790 9.487268 6.533291 10.580925 4.649007 11.275371 11.420577 4.726614 3.360500 2.541708 3.555515 3.700548 1.512711 0.000000 4.723792 6.872809 4.305024 7.576952 8.027864 6.514811 7.770832 8.137562 8.694006 6.033944 9.848746 4.554590 10.672473 10.629585 4.714795 3.448745 2.961506 3.842288 3.712760 2.542500 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5.888499 4.069389 6.492843 6.964611 5.445530 6.718214 7.067699 7.668251 5.004398 8.845704 3.739585 9.664117 9.675314 3.973302 2.860752 2.656268 3.405076 3.250336 2.825511 2.115984 1.084816 7.486009 4.910763 6.541339 6.295431 7.800710 8.097226 6.629212 7.201943 7.351182 4.746865 10.627857 9.969076 9.287560 10.643025 9.284673 9.972895 3.935813 5.045743 3.208133 3.140660 4.337082 3.605031 3.561788 3.069896 1.848598 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5512,.0551,-.1739;.7527,-1.2293,-1.4969;-4.714,-1.9779,-.4242;2.5837,-1.3149,1.0696;3.1409,-.3356,.0647;1.6702,-.2289,.4874;2.9302,-1.1709,2.541;2.4155,-2.7594,.6362;4.0844,.7488,.41;.6239,-.5418,-.5085;5.1178,1.1837,-.3257;-1.6695,-.1785,-1.0697;5.5147,.6275,-1.669;5.9957,2.3088,.163;-2.3479,-1.5335,-.8482;-2.7245,.8563,-.7488;-3.9175,.2921,-.4841;-3.8061,-1.1851,-.5576;-2.3767,2.3053,-.7657;-5.2146,.9595,-.1463;-5.3371,1.4449,1.2812;-4.3941,1.4055,2.2185;3.2432,-.7591,-.9276;1.4089,.5725,1.1678;2.9807,-.1306,2.8656;2.1788,-1.6763,3.155;3.9005,-1.6337,2.7464;3.3452,-3.3059,.8232;1.6212,-3.245,1.2129;2.1696,-2.8465,-.4213;3.9096,1.2407,1.3635;-1.3033,-.0672,-2.0941;6.5422,.247,-1.6334;5.5017,1.4192,-2.4272;4.871,-.1797,-2.0165;7.0391,1.9815,.2447;5.6793,2.6841,1.1385;5.9856,3.1459,-.5452;-1.9208,-2.044,.018;-2.2693,-2.2084,-1.701;-3.2327,2.9356,-.5248;-1.5827,2.5036,-.0395;-1.9842,2.5933,-1.7476;-6.0226,.2445,-.3391;-5.3912,1.808,-.8195;-6.3117,1.8603,1.5298;-4.5848,1.7773,3.2186;-3.4076,.9973,2.0256; 0.5211417 0.1139328 0.1085451 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626194834432 -965.626194834 1 9.613688477064e+02 -5.792687566336e+03 2.092975709371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT520.299S Wed Oct 9 23:33:35 2024 -19.17596 -19.11716 -19.11183 -10.30940 -10.25932 -10.25052 -10.21108 -10.20780 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18467 -10.18448 -10.18332 -10.17259 -10.17188 -10.16964 -10.16950 -10.16632 -10.16425 -1.11559 -1.04529 -1.02987 -0.89375 -0.87621 -0.81708 -0.80852 -0.76843 -0.75361 -0.74160 -0.71755 -0.70212 -0.69921 -0.68854 -0.68091 -0.63666 -0.58338 -0.57188 -0.56845 -0.55941 -0.54564 -0.51675 -0.50739 -0.49292 -0.48508 -0.48096 -0.47518 -0.47018 -0.46467 -0.45513 -0.44659 -0.44136 -0.43695 -0.43595 -0.42652 -0.42361 -0.41206 -0.41109 -0.40820 -0.39992 -0.39599 -0.39263 -0.39159 -0.39025 -0.38534 -0.38043 -0.37532 -0.36535 -0.36393 -0.36232 -0.34871 -0.33840 -0.32868 -0.31935 -0.29622 -0.28910 -0.27355 -0.26769 -0.25427 -0.23532 -0.05929 -0.01872 -0.00836 -0.00260 0.00144 0.00669 0.00801 0.01331 0.01568 0.02221 0.02299 0.03029 0.03346 0.03526 0.03758 0.04322 0.04450 0.04766 0.04912 0.05390 0.05588 0.05783 0.06153 0.06530 0.06746 0.07339 0.07434 0.07794 0.08002 0.08181 0.08540 0.08665 0.09077 0.09397 0.10063 0.10372 0.10557 0.11021 0.11336 0.11675 0.11871 0.12165 0.12456 0.12539 0.12829 0.13059 0.13265 0.13547 0.13866 0.14051 0.14381 0.14518 0.15140 0.15649 0.15898 0.16214 0.16345 0.16796 0.17117 0.17285 0.17819 0.17999 0.18316 0.18564 0.18823 0.18946 0.19115 0.19367 0.19562 0.19772 0.20087 0.20394 0.20790 0.20874 0.21144 0.21302 0.21529 0.21604 0.22116 0.22386 0.22577 0.22894 0.23115 0.23464 0.23547 0.23818 0.23994 0.24351 0.24513 0.24820 0.25009 0.25584 0.25751 0.26109 0.26238 0.26598 0.26784 0.27156 0.27494 0.27573 0.27745 0.28190 0.28706 0.29320 0.29407 0.29846 0.30284 0.30394 0.31002 0.31079 0.31511 0.32187 0.32541 0.32622 0.33146 0.33417 0.34305 0.34739 0.34986 0.35090 0.35673 0.36064 0.36612 0.37000 0.37429 0.37856 0.38455 0.38757 0.39741 0.39812 0.40203 0.40908 0.41744 0.42299 0.42741 0.43066 0.43589 0.43981 0.45253 0.45681 0.46544 0.47139 0.47411 0.47950 0.48720 0.49437 0.49923 0.50275 0.51691 0.52087 0.52300 0.52622 0.53688 0.54044 0.54479 0.55045 0.55287 0.56012 0.56718 0.57162 0.57451 0.58150 0.59107 0.59585 0.60348 0.60443 0.60981 0.61557 0.62157 0.62260 0.62386 0.62991 0.63606 0.64444 0.64867 0.65092 0.65410 0.65542 0.65828 0.66422 0.66470 0.67235 0.67337 0.67808 0.68312 0.68673 0.68967 0.69326 0.69530 0.69826 0.70792 0.71003 0.71356 0.71511 0.72005 0.72668 0.73068 0.73294 0.73614 0.73897 0.74407 0.74414 0.74861 0.75505 0.75855 0.76488 0.76801 0.78379 0.78952 0.79684 0.79918 0.80837 0.81032 0.82051 0.82650 0.83273 0.83951 0.84704 0.85271 0.86880 0.87438 0.89073 0.89211 0.90625 0.92047 0.93104 0.93894 0.94642 0.94795 0.96055 0.97516 0.97823 0.99669 1.00276 1.01058 1.02691 1.03404 1.04523 1.06839 1.08073 1.08702 1.08886 1.09973 1.10341 1.13035 1.13458 1.14643 1.14733 1.15747 1.16347 1.16962 1.17748 1.19020 1.21599 1.23158 1.24268 1.25379 1.25639 1.27327 1.28944 1.29790 1.31393 1.31756 1.33641 1.33730 1.34918 1.35828 1.36517 1.38814 1.39586 1.40554 1.40936 1.41187 1.42212 1.43559 1.44118 1.44812 1.45334 1.45588 1.45885 1.46184 1.46507 1.46675 1.47688 1.48309 1.49241 1.49443 1.50462 1.50915 1.51738 1.51876 1.53114 1.54101 1.54741 1.55660 1.56632 1.57318 1.57491 1.57718 1.58354 1.59022 1.60083 1.60937 1.61099 1.62257 1.62770 1.63281 1.63821 1.64105 1.64696 1.65351 1.66173 1.67306 1.68067 1.68198 1.68595 1.69231 1.69631 1.70462 1.71019 1.71418 1.71810 1.72898 1.73690 1.74108 1.74529 1.75289 1.76173 1.76799 1.77598 1.77995 1.78863 1.80504 1.80848 1.81681 1.81970 1.82350 1.84149 1.84969 1.85306 1.86310 1.87319 1.88108 1.89250 1.89437 1.90367 1.91094 1.91781 1.93269 1.94728 1.95447 1.96547 1.97612 1.99690 2.00525 2.01008 2.01532 2.03315 2.03415 2.04207 2.05498 2.07543 2.07575 2.08362 2.09977 2.10520 2.11033 2.11887 2.13428 2.14192 2.14525 2.16406 2.16737 2.16958 2.17859 2.18894 2.20383 2.20787 2.22921 2.23204 2.24489 2.27270 2.28222 2.28864 2.30134 2.31475 2.33733 2.33960 2.35922 2.37546 2.38301 2.39207 2.40916 2.42026 2.42803 2.43855 2.45247 2.45679 2.46253 2.47142 2.47793 2.49232 2.49805 2.50494 2.50934 2.51892 2.52939 2.53044 2.53685 2.54076 2.54441 2.54658 2.55327 2.56604 2.56919 2.58090 2.58206 2.59642 2.59896 2.60674 2.62406 2.62640 2.64162 2.64671 2.65526 2.66023 2.66713 2.67197 2.68319 2.69800 2.71465 2.72159 2.72716 2.73520 2.74505 2.74892 2.76340 2.76643 2.77937 2.78042 2.78694 2.81679 2.82025 2.83089 2.84586 2.85478 2.86571 2.87877 2.88393 2.88790 2.89354 2.90247 2.91454 2.92343 2.93766 2.94140 2.94814 2.95901 2.96933 2.97546 2.99830 3.01507 3.04439 3.05833 3.06480 3.06993 3.08459 3.09894 3.11711 3.11974 3.13402 3.14925 3.16016 3.16418 3.18719 3.20279 3.21294 3.23201 3.24374 3.26175 3.28663 3.30808 3.33536 3.35462 3.37369 3.38445 3.44432 3.48634 3.52529 3.56231 3.58232 3.62842 3.65000 3.67316 3.69288 3.69924 3.75607 3.75673 3.78354 3.78923 3.79522 3.80958 3.81393 3.82291 3.82959 3.83405 3.84319 3.84347 3.85589 3.88077 3.91953 3.98208 4.04146 4.07240 4.14546 4.19390 4.20357 4.25717 4.27072 4.29296 4.30245 4.39653 4.44247 4.52774 4.56440 4.58901 5.08740 5.09600 5.11963 5.23409 5.30685 5.40655 5.66387 5.75200 5.89612 23.64440 23.68740 23.76807 23.79909 23.82476 23.87178 23.88086 23.88432 23.90400 23.92858 23.94879 23.96373 23.97314 23.98262 23.98802 24.00759 24.20812 24.24498 24.27308 49.93216 50.03044 50.04125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139052 -0.212125 -0.285376 0.196279 0.580831 -0.016754 -0.517439 -0.535546 -0.085336 -0.603603 0.088078 -0.479644 -0.731407 -0.613017 0.038181 0.003514 1.134353 -0.312817 -0.522924 -0.894229 0.073402 -0.425701 0.143836 0.155318 0.127872 0.150167 0.148534 0.144467 0.139705 0.166783 0.090173 0.197504 0.148686 0.147058 0.137517 0.146022 0.134133 0.143998 0.203626 0.201453 0.159961 0.180948 0.163697 0.185516 0.163362 0.133237 0.131695 0.136959 -0.00000 2.9342 3.5580 0.6179 4.6531 -138.9005 -138.1338 -133.2221 -14.2672 3.1715 -3.9088 -2.1484 -1.3816 3.5300 -14.2672 3.1715 -3.9088 94.4686 1.7160 -2.6744 25.5048 93.5811 -13.9418 -5.8196 5.1311 0.2553 -1.1533 -11353.9956 -1899.1121 -1237.5680 -407.0930 -92.9641 -41.5518 -18.9902 7.6869 13.9832 -2316.7005 -2082.8994 -505.2643 -12.9937 7.1215 6.5696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Bioallethrin CONF204 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6261948 RMSD=5.712e-09 Dipole=1.1861178,-1.3917147,-0.0868321 Quadrupole=-1.7568733,-1.0530368,2.8099101,10.4722115,-3.3183278,-2.2457982 PG=C01 [X(C19H26O3)] 0 -0.4469955263 -0.0653988139 0.1656906332 0 0.7818634298 1.3444314554 1.4316975472 0 -4.6494094494 1.8989687735 0.0941683874 0 2.7118833145 1.2638194558 -1.0614133508 0 3.2447714727 0.3776670896 0.038681896 0 1.7939542911 0.2091954025 -0.4303397831 0 3.1188888962 1.0113369187 -2.5023117787 0 2.5026624611 2.7343692734 -0.750689286 0 4.2189824651 -0.7118194484 -0.1831426296 0 0.7038848999 0.5788802364 0.4967559434 0 5.2293680497 -1.0671625941 0.623874696 0 -1.6037744459 0.2159813125 0.9966483609 0 5.5632730236 -0.3994541422 1.9330959862 0 6.1444668296 -2.2097519376 0.2599766181 0 -2.295026762 1.5358029469 0.6425057474 0 -2.6279309069 -0.8613765539 0.7186613852 0 -3.8185957104 -0.3432323547 0.3644356513 0 -3.7346491959 1.1371045941 0.3246892185 0 -2.2571501788 -2.2974662267 0.8637175302 0 -5.0899725843 -1.060433606 0.0311908636 0 -5.1476407118 -1.6588378937 -1.3569303092 0 -4.1688210835 -1.6747764155 -2.2575577945 0 3.3005040217 0.8798024598 0.9973954711 0 1.5732372903 -0.6481007058 -1.0545342873 0 3.1994938447 -0.0499875016 -2.7412354833 0 2.3843020474 1.4521354571 -3.1829003791 0 4.0888879215 1.4754854005 -2.706454224 0 3.4299933103 3.2825658326 -0.944693177 0 1.7240117198 3.1573848376 -1.3941271337 0 2.2135042658 2.8994908447 0.286351373 0 4.0904380587 -1.2804613204 -1.1005805283 0 -1.2767993062 0.1927046022 2.0398853201 0 6.58498012 -0.0028045647 1.9068400809 0 5.5332374303 -1.1291410312 2.7506423621 0 4.8929698899 0.4198561785 2.1904431853 0 7.1847148565 -1.8694971303 0.1926989347 0 5.8733973907 -2.6667928787 -0.6941019685 0 6.1200505105 -2.9886389561 1.0315058536 0 -1.8423899201 1.9848829758 -0.2445179865 0 -2.2616076703 2.2770235184 1.4414027396 0 -3.09238837 -2.9614367272 0.6409911049 0 -1.431694089 -2.5366064871 0.1865304206 0 -1.8993350882 -2.4995931353 1.8797558875 0 -5.9167228515 -0.3484181992 0.1354673486 0 -5.2791966273 -1.8566511584 0.762342771 0 -6.1045926864 -2.111547822 -1.6090335836 0 -4.3134605666 -2.1277621352 -3.2315868509 0 -3.1977195951 -1.2334772343 -2.0599682286 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.447,-.0654,.1657;.7819,1.3444,1.4317;-4.6494,1.899,.0942;2.7119,1.2638,-1.0614;3.2448,.3777,.0387;1.794,.2092,-.4303;3.1189,1.0113,-2.5023;2.5027,2.7344,-.7507;4.219,-.7118,-.1831;.7039,.5789,.4968;5.2294,-1.0672,.6239;-1.6038,.216,.9966;5.5633,-.3995,1.9331;6.1445,-2.2098,.26;-2.295,1.5358,.6425;-2.6279,-.8614,.7187;-3.8186,-.3432,.3644;-3.7346,1.1371,.3247;-2.2572,-2.2975,.8637;-5.09,-1.0604,.0312;-5.1476,-1.6588,-1.3569;-4.1688,-1.6748,-2.2576;3.3005,.8798,.9974;1.5732,-.6481,-1.0545;3.1995,-.05,-2.7412;2.3843,1.4521,-3.1829;4.0889,1.4755,-2.7065;3.43,3.2826,-.9447;1.724,3.1574,-1.3941;2.2135,2.8995,.2864;4.0904,-1.2805,-1.1006;-1.2768,.1927,2.0399;6.585,-.0028,1.9068;5.5332,-1.1291,2.7506;4.893,.4199,2.1904;7.1847,-1.8695,.1927;5.8734,-2.6668,-.6941;6.1201,-2.9886,1.0315;-1.8424,1.9849,-.2445;-2.2616,2.277,1.4414;-3.0924,-2.9614,.641;-1.4317,-2.5366,.1865;-1.8993,-2.4996,1.8798;-5.9167,-.3484,.1355;-5.2792,-1.8567,.7623;-6.1046,-2.1115,-1.609;-4.3135,-2.1278,-3.2316;-3.1977,-1.2335,-2.06; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bioallethrin CONF204 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1772.7648521130 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480376890 0.000000 2.258426 0.000000 4.639411 5.620963 0.000000 3.640209 3.153899 7.478463 0.000000 3.720428 2.990158 8.039623 1.509783 0.000000 2.335061 2.404220 6.681869 1.533975 1.534026 0.000000 4.581826 4.587926 8.238693 1.518417 2.621838 2.586880 0.000000 4.168805 3.107393 7.250090 1.517511 2.593815 2.642233 2.533132 0.000000 4.723441 4.318526 9.248864 2.635499 1.478267 2.605789 3.091605 3.891540 0.000000 1.359862 1.210894 5.528333 2.632317 2.589676 1.477980 3.874748 3.072109 3.805795 0.000000 5.782263 5.123345 10.328057 3.822486 2.523610 3.813466 4.306660 4.876063 1.341054 4.817221 0.000000 1.451827 2.674684 3.594831 4.894741 4.944921 3.685228 5.931177 5.124284 6.013087 2.388908 6.962561 0.000000 6.273647 5.114139 10.628419 4.456903 3.093246 4.490439 5.257203 5.137206 2.526491 5.160801 1.507112 7.254121 0.000000 6.932136 6.539317 11.550621 5.059091 3.892550 5.025416 5.211504 6.223224 2.479445 6.118208 1.508422 8.152430 2.532645 0.000000 2.491269 3.182248 2.444521 5.295891 5.691682 4.430649 6.282947 5.137643 6.940160 3.151256 7.961928 1.531397 8.195347 9.241242 0.000000 2.386595 4.123191 3.477912 6.016539 6.040384 4.692483 6.848917 6.435166 6.907665 3.636561 7.860565 1.512241 8.293615 8.887264 2.421383 0.000000 3.388861 5.015125 2.406400 6.874796 7.107529 5.695398 7.627699 7.118528 8.064636 4.617427 9.080585 2.370200 9.512272 10.136934 2.435028 1.345969 0.000000 3.504278 4.654819 1.212585 6.595083 7.026440 5.656548 7.414765 6.527768 8.181483 4.476808 9.235903 2.416738 9.560300 10.430847 1.527246 2.318182 1.483248 0.000000 2.957368 4.777198 4.891337 6.409382 6.173181 4.936536 7.154029 7.112067 6.749110 4.144365 7.590726 2.600382 8.118192 8.423738 3.839834 1.490259 2.550769 3.777543 0.000000 4.750307 6.497942 2.992678 8.213701 8.457904 7.015228 8.837210 8.524082 9.317946 6.039279 10.336349 3.836003 10.841853 11.295393 3.863402 2.563960 1.497274 2.598503 3.201286 0.000000 5.191675 7.207988 3.874521 8.390553 8.748009 7.248025 8.762262 8.842790 9.487268 6.533291 10.580925 4.649007 11.275371 11.420577 4.726614 3.360500 2.541708 3.555515 3.700548 1.512711 0.000000 4.723792 6.872809 4.305024 7.576952 8.027864 6.514811 7.770832 8.137562 8.694006 6.033944 9.848746 4.554590 10.672473 10.629585 4.714795 3.448745 2.961506 3.842288 3.712760 2.542500 1.330215 0.000000 3.953339 2.597701 8.065708 2.175463 1.083687 2.181246 3.506884 2.670537 2.184155 2.661508 2.765991 4.949001 2.762636 4.263479 5.645020 6.185122 7.251071 7.071925 6.403158 8.665920 9.130098 8.538818 0.000000 2.431014 3.282957 6.821174 2.225309 2.245295 1.083186 2.690508 3.520974 2.786279 2.160499 4.044745 3.879097 4.990806 5.006279 4.755297 4.565033 5.583752 5.767398 4.590421 6.763666 6.803178 5.955885 3.086803 0.000000 4.663405 5.020230 8.569902 2.187614 2.812984 2.717160 1.090867 3.492920 2.832175 4.136197 4.059434 6.092118 5.249662 4.727020 6.644862 6.825549 7.680154 7.674075 6.915332 8.799011 8.612744 7.560817 3.853839 2.418142 0.000000 4.640282 4.886095 7.772512 2.154873 3.503353 3.077337 1.094131 2.752051 4.128838 4.138387 5.378922 5.907746 6.301401 6.277074 6.044572 6.759956 7.367692 7.060028 7.209557 8.515173 8.351197 7.319649 4.317623 3.098187 1.765214 0.000000 5.585497 5.298857 9.185895 2.155714 3.074656 3.471442 1.094535 2.815300 3.341905 4.745809 4.342447 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1.087000 4.180595 2.077596 6.249941 3.485486 2.633198 7.193320 6.972930 8.097993 8.313123 6.721952 9.252527 9.249377 8.349218 3.113236 2.595824 2.235978 3.835889 3.189683 4.613210 5.037918 4.787323 0.000000 2.065865 2.436075 4.251076 5.164778 4.948093 3.941042 6.373679 5.341507 5.996969 2.540372 6.776619 1.093525 6.866487 8.000941 2.189377 2.163857 3.091131 3.142422 2.923253 4.488374 5.472657 5.506296 4.744533 4.290116 6.554023 6.501332 7.277628 6.372507 5.439360 4.752241 6.390617 0.000000 7.244598 5.976368 11.537505 5.041403 3.846007 5.334912 5.699376 5.587477 3.235533 6.075687 2.148614 8.242088 1.096315 2.788696 9.100570 9.328807 10.522799 10.502254 9.194392 11.871864 12.290201 11.652551 3.520493 5.856937 5.750509 6.757811 5.449615 5.373904 6.671746 5.491730 4.110928 7.865335 0.000000 6.601266 5.516678 10.950461 5.312068 3.855162 5.088421 6.164759 6.030789 3.241684 5.596426 2.149260 7.471465 1.096233 2.782937 8.533926 8.414589 9.683409 9.844534 8.100346 10.965980 11.455736 10.932050 3.477762 5.512928 6.063964 7.196229 6.216923 6.127177 7.075565 5.772628 4.115396 6.973453 1.756929 0.000000 5.731520 4.281557 9.881252 4.005494 2.710796 4.064084 5.051649 4.440811 2.714564 4.521316 2.185984 6.608661 1.089405 3.493964 7.436985 7.769919 8.933531 8.856144 7.763263 10.320502 10.849824 10.309619 2.042269 4.763511 5.235463 6.019289 5.073510 4.490489 5.512305 4.117486 3.790247 6.175785 1.766910 1.767246 0.000000 7.842098 7.270554 12.420046 5.603275 4.538350 5.811148 5.665089 6.633791 3.205783 6.934563 2.157089 9.068247 2.796262 1.096547 10.082852 9.878308 11.109987 11.326499 9.475349 12.302383 12.431119 11.616559 4.826311 5.876741 5.272625 6.743284 5.401680 6.475751 7.589917 6.889481 3.405009 8.902921 2.604324 3.133461 3.805813 0.000000 6.888676 6.821485 11.497696 5.057648 4.088445 4.998273 4.938176 6.366915 2.611530 6.219035 2.170404 8.190062 3.484131 1.092076 9.282860 8.804999 10.022683 10.383744 8.286677 11.104140 11.086866 10.211496 4.696731 4.764075 4.264761 5.944197 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4.262211 7.378855 2.870815 7.752674 8.210386 4.239314 2.136058 3.260314 4.360296 1.096002 3.958351 4.662027 4.790434 6.263961 4.908853 7.304258 7.719857 8.526042 8.355394 7.473175 6.971692 6.800446 2.767970 8.844111 7.607872 7.399670 9.260839 8.189510 8.078938 4.962490 4.810349 1.780790 1.757006 0.000000 5.477128 7.029723 2.580414 8.859158 9.190732 7.751491 9.510473 9.009711 10.147221 6.694988 11.179914 4.434152 11.619999 12.204604 4.113886 3.379259 2.110590 2.646512 4.209704 1.096064 2.129774 3.246684 9.338561 7.589823 9.563989 9.119242 10.560085 10.085232 8.544656 8.756270 10.126193 5.044652 12.631302 11.770737 11.030078 13.189565 12.044500 12.355467 4.710507 4.685966 3.880758 4.990617 4.879498 0.000000 5.187942 6.887047 3.866235 8.770449 8.841600 7.464561 9.455748 9.161008 9.613532 6.465262 10.539089 4.226042 11.002419 11.440155 4.519776 2.832259 2.140589 3.397019 3.055709 1.097429 2.132547 3.222703 9.008590 7.191487 9.350256 9.232672 10.530750 10.255511 8.878955 8.887521 9.570399 4.674522 12.062558 11.017774 10.521166 12.476929 11.276432 11.458476 5.251932 5.162774 2.453041 3.949326 3.617382 1.753334 0.000000 6.272542 8.283303 4.593767 9.456386 9.814365 8.316382 9.778700 9.914863 10.515161 7.617619 11.598935 5.697748 12.313287 12.391219 5.734578 4.366723 3.499615 4.462024 4.577322 2.196504 1.088237 2.087718 10.207717 7.835702 9.596767 9.340141 10.861776 10.974796 9.439009 9.894126 10.241478 6.475475 13.335420 12.466394 11.907578 13.413073 12.025708 12.537290 6.067044 6.582800 3.854646 5.024013 5.477812 2.487409 2.523822 0.000000 5.544762 7.730762 5.233361 8.097403 8.608060 7.113991 8.100963 8.732394 9.170632 6.811770 10.346740 5.541977 11.278779 11.025696 5.701261 4.477634 4.044851 4.862250 4.585709 3.519642 2.104776 1.083905 9.214239 6.448424 7.810383 7.594607 9.157435 9.719188 8.231653 8.958261 8.711178 6.511090 12.234986 11.564678 10.983949 12.000020 10.511967 11.303682 5.651780 6.741592 4.145225 4.489461 5.664988 4.132018 4.117963 2.416836 0.000000 3.726184 5.888499 4.069389 6.492843 6.964611 5.445530 6.718214 7.067699 7.668251 5.004398 8.845704 3.739585 9.664117 9.675314 3.973302 2.860752 2.656268 3.405076 3.250336 2.825511 2.115984 1.084816 7.486009 4.910763 6.541339 6.295431 7.800710 8.097226 6.629212 7.201943 7.351182 4.746865 10.627857 9.969076 9.287560 10.643025 9.284673 9.972895 3.935813 5.045743 3.208133 3.140660 4.337082 3.605031 3.561788 3.069896 1.848598 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5512,.0551,-.1739;.7527,-1.2293,-1.4969;-4.714,-1.9779,-.4242;2.5837,-1.3149,1.0696;3.1409,-.3356,.0647;1.6702,-.2289,.4874;2.9302,-1.1709,2.541;2.4155,-2.7594,.6362;4.0844,.7488,.41;.6239,-.5418,-.5085;5.1178,1.1837,-.3257;-1.6695,-.1785,-1.0697;5.5147,.6275,-1.669;5.9957,2.3088,.163;-2.3479,-1.5335,-.8482;-2.7245,.8563,-.7488;-3.9175,.2921,-.4841;-3.8061,-1.1851,-.5576;-2.3767,2.3053,-.7657;-5.2146,.9595,-.1463;-5.3371,1.4449,1.2812;-4.3941,1.4055,2.2185;3.2432,-.7591,-.9276;1.4089,.5725,1.1678;2.9807,-.1306,2.8656;2.1788,-1.6763,3.155;3.9005,-1.6337,2.7464;3.3452,-3.3059,.8232;1.6212,-3.245,1.2129;2.1696,-2.8465,-.4213;3.9096,1.2407,1.3635;-1.3033,-.0672,-2.0941;6.5422,.247,-1.6334;5.5017,1.4192,-2.4272;4.871,-.1797,-2.0165;7.0391,1.9815,.2447;5.6793,2.6841,1.1385;5.9856,3.1459,-.5452;-1.9208,-2.044,.018;-2.2693,-2.2084,-1.701;-3.2327,2.9356,-.5248;-1.5827,2.5036,-.0395;-1.9842,2.5933,-1.7476;-6.0226,.2445,-.3391;-5.3912,1.808,-.8195;-6.3117,1.8603,1.5298;-4.5848,1.7773,3.2186;-3.4076,.9973,2.0256; 0.5211417 0.1139328 0.1085451 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.76D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.19D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626194834433 -965.626194834466 -0.000000000033 -965.626194834 2 9.613688454731e+02 -5.792687563132e+03 2.092975708401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8297 323.74 0.0004 0.000 81 83 0.69713 -965.485456343 2 Singlet-A 4.4048 281.47 0.0162 0.000 82 83 0.70669 3 Singlet-A 4.8836 253.88 0.0039 0.000 79 83 -0.22173 80 83 0.66965 4 Singlet-A 5.2453 236.37 0.1919 0.000 82 84 0.67190 82 85 -0.10311 82 88 0.12531 5 Singlet-A 5.4537 227.34 0.1389 0.000 77 83 0.19266 78 83 0.28606 79 83 0.56155 80 83 0.17351 6 Singlet-A 5.5153 224.80 0.0190 0.000 82 84 0.10651 82 85 0.54676 82 86 -0.31699 82 87 -0.25046 7 Singlet-A 5.6845 218.11 0.0389 0.000 77 84 0.32233 78 84 0.36290 79 84 0.34924 80 84 0.14856 81 84 -0.23066 8 Singlet-A 5.7458 215.78 0.1027 0.000 76 83 0.11521 78 83 0.62798 79 83 -0.24551 9 Singlet-A 5.8444 212.14 0.0239 0.000 82 85 0.38669 82 86 0.33270 82 87 0.35850 82 88 -0.16233 82 89 0.25058 10 Singlet-A 5.8884 210.56 0.0172 0.000 77 83 0.23783 77 84 0.12099 79 84 0.12181 81 84 0.61734 PT34881.800S 2024-10-10T01:31:41.000 -19.17596 -19.11716 -19.11183 -10.30940 -10.25932 -10.25052 -10.21108 -10.20780 -10.19639 -10.19310 -10.19123 -10.18720 -10.18504 -10.18467 -10.18448 -10.18332 -10.17259 -10.17188 -10.16964 -10.16950 -10.16632 -10.16425 -1.11559 -1.04529 -1.02987 -0.89375 -0.87621 -0.81708 -0.80852 -0.76843 -0.75361 -0.74160 -0.71755 -0.70212 -0.69921 -0.68854 -0.68091 -0.63666 -0.58338 -0.57188 -0.56845 -0.55941 -0.54564 -0.51675 -0.50739 -0.49292 -0.48508 -0.48096 -0.47518 -0.47018 -0.46467 -0.45513 -0.44659 -0.44136 -0.43695 -0.43595 -0.42652 -0.42361 -0.41206 -0.41109 -0.40820 -0.39992 -0.39599 -0.39263 -0.39159 -0.39025 -0.38534 -0.38043 -0.37532 -0.36535 -0.36393 -0.36232 -0.34871 -0.33840 -0.32868 -0.31935 -0.29622 -0.28910 -0.27355 -0.26769 -0.25427 -0.23532 -0.05929 -0.01872 -0.00836 -0.00260 0.00144 0.00669 0.00801 0.01331 0.01568 0.02221 0.02299 0.03029 0.03346 0.03526 0.03758 0.04322 0.04450 0.04766 0.04912 0.05390 0.05588 0.05783 0.06153 0.06530 0.06746 0.07339 0.07434 0.07794 0.08002 0.08181 0.08540 0.08665 0.09077 0.09397 0.10063 0.10372 0.10557 0.11021 0.11336 0.11675 0.11871 0.12165 0.12456 0.12539 0.12829 0.13059 0.13265 0.13547 0.13866 0.14051 0.14381 0.14518 0.15140 0.15649 0.15898 0.16214 0.16345 0.16796 0.17117 0.17285 0.17819 0.17999 0.18316 0.18564 0.18823 0.18946 0.19115 0.19367 0.19562 0.19772 0.20087 0.20394 0.20790 0.20874 0.21144 0.21302 0.21529 0.21604 0.22116 0.22386 0.22577 0.22894 0.23115 0.23464 0.23547 0.23818 0.23994 0.24351 0.24513 0.24820 0.25009 0.25584 0.25751 0.26109 0.26238 0.26598 0.26784 0.27156 0.27494 0.27573 0.27745 0.28190 0.28706 0.29320 0.29407 0.29846 0.30284 0.30394 0.31002 0.31079 0.31511 0.32187 0.32541 0.32622 0.33146 0.33417 0.34305 0.34739 0.34986 0.35090 0.35673 0.36064 0.36612 0.37000 0.37429 0.37856 0.38455 0.38757 0.39741 0.39812 0.40203 0.40908 0.41744 0.42299 0.42741 0.43066 0.43589 0.43981 0.45253 0.45681 0.46544 0.47139 0.47411 0.47950 0.48720 0.49437 0.49923 0.50275 0.51691 0.52087 0.52300 0.52622 0.53688 0.54044 0.54479 0.55045 0.55287 0.56012 0.56718 0.57162 0.57451 0.58150 0.59107 0.59585 0.60348 0.60443 0.60981 0.61557 0.62157 0.62260 0.62386 0.62991 0.63606 0.64444 0.64867 0.65092 0.65410 0.65542 0.65828 0.66422 0.66470 0.67235 0.67337 0.67808 0.68312 0.68673 0.68967 0.69326 0.69530 0.69826 0.70792 0.71003 0.71356 0.71511 0.72005 0.72668 0.73068 0.73294 0.73614 0.73897 0.74407 0.74414 0.74861 0.75505 0.75855 0.76488 0.76801 0.78379 0.78952 0.79684 0.79918 0.80837 0.81032 0.82051 0.82650 0.83273 0.83951 0.84704 0.85271 0.86880 0.87438 0.89073 0.89211 0.90625 0.92047 0.93104 0.93894 0.94642 0.94795 0.96055 0.97516 0.97823 0.99669 1.00276 1.01058 1.02691 1.03404 1.04523 1.06839 1.08073 1.08702 1.08886 1.09973 1.10341 1.13035 1.13458 1.14643 1.14733 1.15747 1.16347 1.16962 1.17748 1.19020 1.21599 1.23158 1.24268 1.25379 1.25639 1.27327 1.28944 1.29790 1.31393 1.31756 1.33641 1.33730 1.34918 1.35828 1.36517 1.38814 1.39586 1.40554 1.40936 1.41187 1.42212 1.43559 1.44118 1.44812 1.45334 1.45588 1.45885 1.46184 1.46507 1.46675 1.47688 1.48309 1.49241 1.49443 1.50462 1.50915 1.51738 1.51876 1.53114 1.54101 1.54741 1.55660 1.56632 1.57318 1.57491 1.57718 1.58354 1.59022 1.60083 1.60937 1.61099 1.62257 1.62770 1.63281 1.63821 1.64105 1.64696 1.65351 1.66173 1.67306 1.68067 1.68198 1.68595 1.69231 1.69631 1.70462 1.71019 1.71418 1.71810 1.72898 1.73690 1.74108 1.74529 1.75289 1.76173 1.76799 1.77598 1.77995 1.78863 1.80504 1.80848 1.81681 1.81970 1.82350 1.84149 1.84969 1.85306 1.86310 1.87319 1.88108 1.89250 1.89437 1.90367 1.91094 1.91781 1.93269 1.94728 1.95447 1.96547 1.97612 1.99690 2.00525 2.01008 2.01532 2.03315 2.03415 2.04207 2.05498 2.07543 2.07575 2.08362 2.09977 2.10520 2.11033 2.11887 2.13428 2.14192 2.14525 2.16406 2.16737 2.16958 2.17859 2.18894 2.20383 2.20787 2.22921 2.23204 2.24489 2.27270 2.28222 2.28864 2.30134 2.31475 2.33733 2.33960 2.35922 2.37546 2.38301 2.39207 2.40916 2.42026 2.42803 2.43855 2.45247 2.45679 2.46253 2.47142 2.47793 2.49232 2.49805 2.50494 2.50934 2.51892 2.52939 2.53044 2.53685 2.54076 2.54441 2.54658 2.55327 2.56604 2.56919 2.58090 2.58206 2.59642 2.59896 2.60674 2.62406 2.62640 2.64162 2.64671 2.65526 2.66023 2.66713 2.67197 2.68319 2.69800 2.71465 2.72159 2.72716 2.73520 2.74505 2.74892 2.76340 2.76643 2.77937 2.78042 2.78694 2.81679 2.82025 2.83089 2.84586 2.85478 2.86571 2.87877 2.88393 2.88790 2.89354 2.90247 2.91454 2.92343 2.93766 2.94140 2.94814 2.95901 2.96933 2.97546 2.99830 3.01507 3.04439 3.05833 3.06480 3.06993 3.08459 3.09894 3.11711 3.11974 3.13402 3.14925 3.16016 3.16418 3.18719 3.20279 3.21294 3.23201 3.24374 3.26175 3.28663 3.30808 3.33536 3.35462 3.37369 3.38445 3.44432 3.48634 3.52529 3.56231 3.58232 3.62842 3.65000 3.67316 3.69288 3.69924 3.75607 3.75673 3.78354 3.78923 3.79522 3.80958 3.81393 3.82291 3.82959 3.83405 3.84319 3.84347 3.85589 3.88077 3.91953 3.98208 4.04146 4.07240 4.14546 4.19390 4.20357 4.25717 4.27072 4.29296 4.30245 4.39653 4.44247 4.52774 4.56440 4.58901 5.08740 5.09600 5.11963 5.23409 5.30685 5.40655 5.66387 5.75200 5.89612 23.64440 23.68740 23.76807 23.79909 23.82476 23.87178 23.88086 23.88432 23.90400 23.92858 23.94879 23.96373 23.97314 23.98262 23.98802 24.00759 24.20812 24.24498 24.27308 49.93216 50.03044 50.04125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139052 -0.212125 -0.285375 0.196279 0.580831 -0.016754 -0.517439 -0.535546 -0.085336 -0.603603 0.088078 -0.479644 -0.731407 -0.613017 0.038181 0.003514 1.134353 -0.312818 -0.522924 -0.894229 0.073403 -0.425701 0.143836 0.155318 0.127872 0.150167 0.148534 0.144467 0.139705 0.166783 0.090173 0.197504 0.148686 0.147058 0.137517 0.146022 0.134133 0.143998 0.203626 0.201453 0.159961 0.180948 0.163697 0.185516 0.163362 0.133237 0.131695 0.136959 -0.00000 2.9342 3.5580 0.6179 4.6530 -138.9005 -138.1338 -133.2222 -14.2672 3.1715 -3.9088 -2.1483 -1.3816 3.5300 -14.2672 3.1715 -3.9088 94.4683 1.7160 -2.6744 25.5047 93.5810 -13.9418 -5.8196 5.1311 0.2553 -1.1533 -11353.9939 -1899.1121 -1237.5680 -407.0927 -92.9641 -41.5517 -18.9902 7.6869 13.9832 -2316.7003 -2082.8994 -505.2643 -12.9937 7.1215 6.5696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin CONF204 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6261948 RMSD=3.862e-09 PG=C01 [X(C19H26O3)] 0 -0.4469955263 -0.0653988139 0.1656906332 0 0.7818634298 1.3444314554 1.4316975472 0 -4.6494094494 1.8989687735 0.0941683874 0 2.7118833145 1.2638194558 -1.0614133508 0 3.2447714727 0.3776670896 0.038681896 0 1.7939542911 0.2091954025 -0.4303397831 0 3.1188888962 1.0113369187 -2.5023117787 0 2.5026624611 2.7343692734 -0.750689286 0 4.2189824651 -0.7118194484 -0.1831426296 0 0.7038848999 0.5788802364 0.4967559434 0 5.2293680497 -1.0671625941 0.623874696 0 -1.6037744459 0.2159813125 0.9966483609 0 5.5632730236 -0.3994541422 1.9330959862 0 6.1444668296 -2.2097519376 0.2599766181 0 -2.295026762 1.5358029469 0.6425057474 0 -2.6279309069 -0.8613765539 0.7186613852 0 -3.8185957104 -0.3432323547 0.3644356513 0 -3.7346491959 1.1371045941 0.3246892185 0 -2.2571501788 -2.2974662267 0.8637175302 0 -5.0899725843 -1.060433606 0.0311908636 0 -5.1476407118 -1.6588378937 -1.3569303092 0 -4.1688210835 -1.6747764155 -2.2575577945 0 3.3005040217 0.8798024598 0.9973954711 0 1.5732372903 -0.6481007058 -1.0545342873 0 3.1994938447 -0.0499875016 -2.7412354833 0 2.3843020474 1.4521354571 -3.1829003791 0 4.0888879215 1.4754854005 -2.706454224 0 3.4299933103 3.2825658326 -0.944693177 0 1.7240117198 3.1573848376 -1.3941271337 0 2.2135042658 2.8994908447 0.286351373 0 4.0904380587 -1.2804613204 -1.1005805283 0 -1.2767993062 0.1927046022 2.0398853201 0 6.58498012 -0.0028045647 1.9068400809 0 5.5332374303 -1.1291410312 2.7506423621 0 4.8929698899 0.4198561785 2.1904431853 0 7.1847148565 -1.8694971303 0.1926989347 0 5.8733973907 -2.6667928787 -0.6941019685 0 6.1200505105 -2.9886389561 1.0315058536 0 -1.8423899201 1.9848829758 -0.2445179865 0 -2.2616076703 2.2770235184 1.4414027396 0 -3.09238837 -2.9614367272 0.6409911049 0 -1.431694089 -2.5366064871 0.1865304206 0 -1.8993350882 -2.4995931353 1.8797558875 0 -5.9167228515 -0.3484181992 0.1354673486 0 -5.2791966273 -1.8566511584 0.762342771 0 -6.1045926864 -2.111547822 -1.6090335836 0 -4.3134605666 -2.1277621352 -3.2315868509 0 -3.1977195951 -1.2334772343 -2.0599682286 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.447,-.0654,.1657;.7819,1.3444,1.4317;-4.6494,1.899,.0942;2.7119,1.2638,-1.0614;3.2448,.3777,.0387;1.794,.2092,-.4303;3.1189,1.0113,-2.5023;2.5027,2.7344,-.7507;4.219,-.7118,-.1831;.7039,.5789,.4968;5.2294,-1.0672,.6239;-1.6038,.216,.9966;5.5633,-.3995,1.9331;6.1445,-2.2098,.26;-2.295,1.5358,.6425;-2.6279,-.8614,.7187;-3.8186,-.3432,.3644;-3.7346,1.1371,.3247;-2.2572,-2.2975,.8637;-5.09,-1.0604,.0312;-5.1476,-1.6588,-1.3569;-4.1688,-1.6748,-2.2576;3.3005,.8798,.9974;1.5732,-.6481,-1.0545;3.1995,-.05,-2.7412;2.3843,1.4521,-3.1829;4.0889,1.4755,-2.7065;3.43,3.2826,-.9447;1.724,3.1574,-1.3941;2.2135,2.8995,.2864;4.0904,-1.2805,-1.1006;-1.2768,.1927,2.0399;6.585,-.0028,1.9068;5.5332,-1.1291,2.7506;4.893,.4199,2.1904;7.1847,-1.8695,.1927;5.8734,-2.6668,-.6941;6.1201,-2.9886,1.0315;-1.8424,1.9849,-.2445;-2.2616,2.277,1.4414;-3.0924,-2.9614,.641;-1.4317,-2.5366,.1865;-1.8993,-2.4996,1.8798;-5.9167,-.3484,.1355;-5.2792,-1.8567,.7623;-6.1046,-2.1115,-1.609;-4.3135,-2.1278,-3.2316;-3.1977,-1.2335,-2.06; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin CONF204 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1772.7648521130 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480376890 0.000000 2.258426 0.000000 4.639411 5.620963 0.000000 3.640209 3.153899 7.478463 0.000000 3.720428 2.990158 8.039623 1.509783 0.000000 2.335061 2.404220 6.681869 1.533975 1.534026 0.000000 4.581826 4.587926 8.238693 1.518417 2.621838 2.586880 0.000000 4.168805 3.107393 7.250090 1.517511 2.593815 2.642233 2.533132 0.000000 4.723441 4.318526 9.248864 2.635499 1.478267 2.605789 3.091605 3.891540 0.000000 1.359862 1.210894 5.528333 2.632317 2.589676 1.477980 3.874748 3.072109 3.805795 0.000000 5.782263 5.123345 10.328057 3.822486 2.523610 3.813466 4.306660 4.876063 1.341054 4.817221 0.000000 1.451827 2.674684 3.594831 4.894741 4.944921 3.685228 5.931177 5.124284 6.013087 2.388908 6.962561 0.000000 6.273647 5.114139 10.628419 4.456903 3.093246 4.490439 5.257203 5.137206 2.526491 5.160801 1.507112 7.254121 0.000000 6.932136 6.539317 11.550621 5.059091 3.892550 5.025416 5.211504 6.223224 2.479445 6.118208 1.508422 8.152430 2.532645 0.000000 2.491269 3.182248 2.444521 5.295891 5.691682 4.430649 6.282947 5.137643 6.940160 3.151256 7.961928 1.531397 8.195347 9.241242 0.000000 2.386595 4.123191 3.477912 6.016539 6.040384 4.692483 6.848917 6.435166 6.907665 3.636561 7.860565 1.512241 8.293615 8.887264 2.421383 0.000000 3.388861 5.015125 2.406400 6.874796 7.107529 5.695398 7.627699 7.118528 8.064636 4.617427 9.080585 2.370200 9.512272 10.136934 2.435028 1.345969 0.000000 3.504278 4.654819 1.212585 6.595083 7.026440 5.656548 7.414765 6.527768 8.181483 4.476808 9.235903 2.416738 9.560300 10.430847 1.527246 2.318182 1.483248 0.000000 2.957368 4.777198 4.891337 6.409382 6.173181 4.936536 7.154029 7.112067 6.749110 4.144365 7.590726 2.600382 8.118192 8.423738 3.839834 1.490259 2.550769 3.777543 0.000000 4.750307 6.497942 2.992678 8.213701 8.457904 7.015228 8.837210 8.524082 9.317946 6.039279 10.336349 3.836003 10.841853 11.295393 3.863402 2.563960 1.497274 2.598503 3.201286 0.000000 5.191675 7.207988 3.874521 8.390553 8.748009 7.248025 8.762262 8.842790 9.487268 6.533291 10.580925 4.649007 11.275371 11.420577 4.726614 3.360500 2.541708 3.555515 3.700548 1.512711 0.000000 4.723792 6.872809 4.305024 7.576952 8.027864 6.514811 7.770832 8.137562 8.694006 6.033944 9.848746 4.554590 10.672473 10.629585 4.714795 3.448745 2.961506 3.842288 3.712760 2.542500 1.330215 0.000000 3.953339 2.597701 8.065708 2.175463 1.083687 2.181246 3.506884 2.670537 2.184155 2.661508 2.765991 4.949001 2.762636 4.263479 5.645020 6.185122 7.251071 7.071925 6.403158 8.665920 9.130098 8.538818 0.000000 2.431014 3.282957 6.821174 2.225309 2.245295 1.083186 2.690508 3.520974 2.786279 2.160499 4.044745 3.879097 4.990806 5.006279 4.755297 4.565033 5.583752 5.767398 4.590421 6.763666 6.803178 5.955885 3.086803 0.000000 4.663405 5.020230 8.569902 2.187614 2.812984 2.717160 1.090867 3.492920 2.832175 4.136197 4.059434 6.092118 5.249662 4.727020 6.644862 6.825549 7.680154 7.674075 6.915332 8.799011 8.612744 7.560817 3.853839 2.418142 0.000000 4.640282 4.886095 7.772512 2.154873 3.503353 3.077337 1.094131 2.752051 4.128838 4.138387 5.378922 5.907746 6.301401 6.277074 6.044572 6.759956 7.367692 7.060028 7.209557 8.515173 8.351197 7.319649 4.317623 3.098187 1.765214 0.000000 5.585497 5.298857 9.185895 2.155714 3.074656 3.471442 1.094535 2.815300 3.341905 4.745809 4.342447 6.906933 5.216765 5.158109 7.209267 7.893541 8.675621 8.397027 8.200823 9.908434 9.846759 8.849600 3.833391 3.683335 1.766154 1.770073 0.000000 5.241456 4.051690 8.262586 2.145843 3.072421 3.519487 2.771542 1.094577 4.142171 4.101141 4.961682 6.205769 5.137103 6.243809 6.192434 7.525786 8.209889 7.585937 8.170111 9.612690 9.907735 9.167379 3.092208 4.348534 3.792968 3.074657 2.608349 0.000000 4.187199 3.487080 6.664768 2.161522 3.477425 3.102515 2.789136 1.095103 4.760473 3.356305 5.848646 5.043989 6.201729 7.147212 4.788535 6.289175 6.787294 6.069007 7.120598 8.139527 8.391483 7.669470 3.659520 3.823582 3.778755 2.558040 3.184906 1.768625 0.000000 3.985397 2.404085 6.938124 2.177217 2.735772 2.815556 3.487333 1.089188 4.157395 2.776410 4.994366 4.719890 4.981542 6.446513 4.723700 6.145772 6.848911 6.203870 6.879569 8.311852 8.812786 8.254058 2.401311 3.846209 4.340263 3.762940 3.808115 1.772586 1.769215 0.000000 4.864990 4.924344 9.376627 2.894013 2.182306 2.818180 2.856763 4.331549 1.087000 4.180595 2.077596 6.249941 3.485486 2.633198 7.193320 6.972930 8.097993 8.313123 6.721952 9.252527 9.249377 8.349218 3.113236 2.595824 2.235978 3.835889 3.189683 4.613210 5.037918 4.787323 0.000000 2.065865 2.436075 4.251076 5.164778 4.948093 3.941042 6.373679 5.341507 5.996969 2.540372 6.776619 1.093525 6.866487 8.000941 2.189377 2.163857 3.091131 3.142422 2.923253 4.488374 5.472657 5.506296 4.744533 4.290116 6.554023 6.501332 7.277628 6.372507 5.439360 4.752241 6.390617 0.000000 7.244598 5.976368 11.537505 5.041403 3.846007 5.334912 5.699376 5.587477 3.235533 6.075687 2.148614 8.242088 1.096315 2.788696 9.100570 9.328807 10.522799 10.502254 9.194392 11.871864 12.290201 11.652551 3.520493 5.856937 5.750509 6.757811 5.449615 5.373904 6.671746 5.491730 4.110928 7.865335 0.000000 6.601266 5.516678 10.950461 5.312068 3.855162 5.088421 6.164759 6.030789 3.241684 5.596426 2.149260 7.471465 1.096233 2.782937 8.533926 8.414589 9.683409 9.844534 8.100346 10.965980 11.455736 10.932050 3.477762 5.512928 6.063964 7.196229 6.216923 6.127177 7.075565 5.772628 4.115396 6.973453 1.756929 0.000000 5.731520 4.281557 9.881252 4.005494 2.710796 4.064084 5.051649 4.440811 2.714564 4.521316 2.185984 6.608661 1.089405 3.493964 7.436985 7.769919 8.933531 8.856144 7.763263 10.320502 10.849824 10.309619 2.042269 4.763511 5.235463 6.019289 5.073510 4.490489 5.512305 4.117486 3.790247 6.175785 1.766910 1.767246 0.000000 7.842098 7.270554 12.420046 5.603275 4.538350 5.811148 5.665089 6.633791 3.205783 6.934563 2.157089 9.068247 2.796262 1.096547 10.082852 9.878308 11.109987 11.326499 9.475349 12.302383 12.431119 11.616559 4.826311 5.876741 5.272625 6.743284 5.401680 6.475751 7.589917 6.889481 3.405009 8.902921 2.604324 3.133461 3.805813 0.000000 6.888676 6.821485 11.497696 5.057648 4.088445 4.998273 4.938176 6.366915 2.611530 6.219035 2.170404 8.190062 3.484131 1.092076 9.282860 8.804999 10.022683 10.383744 8.286677 11.104140 11.086866 10.211496 4.696731 4.764075 4.264761 5.944197 4.938877 6.436450 7.185296 6.733470 2.294795 8.171703 3.790525 3.787657 4.336962 1.772470 0.000000 7.240239 6.887082 11.863751 5.837749 4.537064 5.574787 6.123287 7.001038 3.205205 6.507534 2.156745 8.362313 2.797632 1.096594 9.562187 9.008346 10.306301 10.706842 8.407340 11.418547 11.594562 10.881409 4.787050 5.522970 5.603472 7.171995 6.166553 7.104209 7.936149 7.105380 3.403379 8.114873 3.146041 2.599522 3.803512 1.757722 1.772610 0.000000 2.513772 3.179085 2.828683 4.682804 5.342523 4.050999 5.537121 4.438177 6.634471 3.001641 7.751055 2.174039 8.079041 9.035450 1.092412 3.105798 3.113894 2.150202 4.442829 4.460579 5.043694 4.780975 5.404897 4.388079 5.982883 5.175214 6.442102 5.474692 3.926268 4.191492 6.825963 2.958090 8.921873 8.547983 7.330990 9.825275 9.020731 9.474419 0.000000 3.226019 3.183165 2.767592 5.659177 5.991276 4.922085 6.790036 5.264286 7.319179 3.545447 8.244189 2.208720 8.284567 9.601511 1.090303 3.241312 3.232617 2.171708 4.610824 4.596408 5.625910 5.739033 5.752083 5.430662 7.261754 6.606746 7.627318 6.252911 4.969952 4.663500 7.711411 2.381683 9.147479 8.606723 7.429543 10.391627 9.756024 9.906937 1.761652 0.000000 3.951082 5.845985 5.132920 7.378383 7.188323 5.922584 8.015189 8.104540 7.693901 5.192912 8.534647 3.526819 9.118869 9.275219 4.567379 2.152210 2.731090 4.160599 1.089994 2.824183 3.148415 3.348998 7.466674 5.476714 7.713869 8.005992 9.080881 9.167520 8.048565 7.913832 7.579693 3.898958 10.198399 9.066938 8.809080 10.344668 9.069432 9.220752 5.178098 5.363984 0.000000 2.660251 4.638182 5.480561 5.759326 5.512185 4.280743 6.365970 6.643849 5.949509 3.789881 6.835224 2.874481 7.519806 7.583564 4.187813 2.126156 3.246512 4.338069 1.094143 3.947938 4.118374 3.769374 5.892627 3.759828 6.016892 6.467221 7.412359 7.666710 6.699141 6.545883 5.807624 3.302735 8.581765 7.554198 7.263450 8.642197 7.359132 7.612303 4.560520 5.043262 1.773392 0.000000 3.312493 4.708090 5.486217 6.639058 6.174950 5.129763 7.530718 7.327427 6.699664 4.262211 7.378855 2.870815 7.752674 8.210386 4.239314 2.136058 3.260314 4.360296 1.096002 3.958351 4.662027 4.790434 6.263961 4.908853 7.304258 7.719857 8.526042 8.355394 7.473175 6.971692 6.800446 2.767970 8.844111 7.607872 7.399670 9.260839 8.189510 8.078938 4.962490 4.810349 1.780790 1.757006 0.000000 5.477128 7.029723 2.580414 8.859158 9.190732 7.751491 9.510473 9.009711 10.147221 6.694988 11.179914 4.434152 11.619999 12.204604 4.113886 3.379259 2.110590 2.646512 4.209704 1.096064 2.129774 3.246684 9.338561 7.589823 9.563989 9.119242 10.560085 10.085232 8.544656 8.756270 10.126193 5.044652 12.631302 11.770737 11.030078 13.189565 12.044500 12.355467 4.710507 4.685966 3.880758 4.990617 4.879498 0.000000 5.187942 6.887047 3.866235 8.770449 8.841600 7.464561 9.455748 9.161008 9.613532 6.465262 10.539089 4.226042 11.002419 11.440155 4.519776 2.832259 2.140589 3.397019 3.055709 1.097429 2.132547 3.222703 9.008590 7.191487 9.350256 9.232672 10.530750 10.255511 8.878955 8.887521 9.570399 4.674522 12.062558 11.017774 10.521166 12.476929 11.276432 11.458476 5.251932 5.162774 2.453041 3.949326 3.617382 1.753334 0.000000 6.272542 8.283303 4.593767 9.456386 9.814365 8.316382 9.778700 9.914863 10.515161 7.617619 11.598935 5.697748 12.313287 12.391219 5.734578 4.366723 3.499615 4.462024 4.577322 2.196504 1.088237 2.087718 10.207717 7.835702 9.596767 9.340141 10.861776 10.974796 9.439009 9.894126 10.241478 6.475475 13.335420 12.466394 11.907578 13.413073 12.025708 12.537290 6.067044 6.582800 3.854646 5.024013 5.477812 2.487409 2.523822 0.000000 5.544762 7.730762 5.233361 8.097403 8.608060 7.113991 8.100963 8.732394 9.170632 6.811770 10.346740 5.541977 11.278779 11.025696 5.701261 4.477634 4.044851 4.862250 4.585709 3.519642 2.104776 1.083905 9.214239 6.448424 7.810383 7.594607 9.157435 9.719188 8.231653 8.958261 8.711178 6.511090 12.234986 11.564678 10.983949 12.000020 10.511967 11.303682 5.651780 6.741592 4.145225 4.489461 5.664988 4.132018 4.117963 2.416836 0.000000 3.726184 5.888499 4.069389 6.492843 6.964611 5.445530 6.718214 7.067699 7.668251 5.004398 8.845704 3.739585 9.664117 9.675314 3.973302 2.860752 2.656268 3.405076 3.250336 2.825511 2.115984 1.084816 7.486009 4.910763 6.541339 6.295431 7.800710 8.097226 6.629212 7.201943 7.351182 4.746865 10.627857 9.969076 9.287560 10.643025 9.284673 9.972895 3.935813 5.045743 3.208133 3.140660 4.337082 3.605031 3.561788 3.069896 1.848598 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5512,.0551,-.1739;.7527,-1.2293,-1.4969;-4.714,-1.9779,-.4242;2.5837,-1.3149,1.0696;3.1409,-.3356,.0647;1.6702,-.2289,.4874;2.9302,-1.1709,2.541;2.4155,-2.7594,.6362;4.0844,.7488,.41;.6239,-.5418,-.5085;5.1178,1.1837,-.3257;-1.6695,-.1785,-1.0697;5.5147,.6275,-1.669;5.9957,2.3088,.163;-2.3479,-1.5335,-.8482;-2.7245,.8563,-.7488;-3.9175,.2921,-.4841;-3.8061,-1.1851,-.5576;-2.3767,2.3053,-.7657;-5.2146,.9595,-.1463;-5.3371,1.4449,1.2812;-4.3941,1.4055,2.2185;3.2432,-.7591,-.9276;1.4089,.5725,1.1678;2.9807,-.1306,2.8656;2.1788,-1.6763,3.155;3.9005,-1.6337,2.7464;3.3452,-3.3059,.8232;1.6212,-3.245,1.2129;2.1696,-2.8465,-.4213;3.9096,1.2407,1.3635;-1.3033,-.0672,-2.0941;6.5422,.247,-1.6334;5.5017,1.4192,-2.4272;4.871,-.1797,-2.0165;7.0391,1.9815,.2447;5.6793,2.6841,1.1385;5.9856,3.1459,-.5452;-1.9208,-2.044,.018;-2.2693,-2.2084,-1.701;-3.2327,2.9356,-.5248;-1.5827,2.5036,-.0395;-1.9842,2.5933,-1.7476;-6.0226,.2445,-.3391;-5.3912,1.808,-.8195;-6.3117,1.8603,1.5298;-4.5848,1.7773,3.2186;-3.4076,.9973,2.0256; 0.5211417 0.1139328 0.1085451 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1092 RedAO= T EigKep= 1.03D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.29D-07 NBFU= 1091 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1171 1171 1171 1171 1171 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.632868188675 -965.690053014152 -0.057184825477 -965.690064076633 -0.000011062481 -965.690265328816 -0.000201252183 -965.690304188012 -0.000038859196 -965.690309154561 -0.000004966550 -965.690309556349 -0.000000401788 -965.690309617093 -0.000000060744 -965.690309620491 -0.000000003397 -965.690309621097 -0.000000000606 -965.690309621200 -0.000000000103 -965.690309621169 0.000000000030 -965.690309621 12 9.611163156694e+02 -5.792749770954e+03 2.093226331240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT29401.700S 2024-10-10T02:57:45.000 -19.17536 -19.11532 -19.11049 -10.30610 -10.25671 -10.24827 -10.20972 -10.20677 -10.19491 -10.19183 -10.18984 -10.18601 -10.18445 -10.18377 -10.18350 -10.18126 -10.17125 -10.17093 -10.16831 -10.16814 -10.16555 -10.16282 -1.11162 -1.04134 -1.02599 -0.89205 -0.87400 -0.81594 -0.80729 -0.76721 -0.75232 -0.74032 -0.71631 -0.70122 -0.69837 -0.68702 -0.67958 -0.63528 -0.58196 -0.57098 -0.56720 -0.55795 -0.54463 -0.51561 -0.50633 -0.49161 -0.48409 -0.48005 -0.47416 -0.46918 -0.46375 -0.45400 -0.44564 -0.44094 -0.43636 -0.43542 -0.42589 -0.42278 -0.41142 -0.40996 -0.40748 -0.39906 -0.39498 -0.39221 -0.39093 -0.38934 -0.38433 -0.37968 -0.37450 -0.36430 -0.36318 -0.36165 -0.34782 -0.33765 -0.32845 -0.31857 -0.29561 -0.28848 -0.27316 -0.26792 -0.25347 -0.23535 -0.05866 -0.01811 -0.00955 -0.00363 0.00043 0.00608 0.00689 0.01209 0.01485 0.02118 0.02193 0.02934 0.03267 0.03399 0.03644 0.04183 0.04357 0.04671 0.04811 0.05249 0.05444 0.05629 0.06035 0.06375 0.06583 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0.93035 0.93527 0.94064 0.94669 0.96174 0.96672 0.97079 0.97816 0.98305 0.98850 0.99130 0.99597 1.00026 1.00604 1.00922 1.01310 1.01786 1.02475 1.02651 1.03642 1.03958 1.04498 1.04909 1.05763 1.06034 1.06438 1.06997 1.07361 1.07626 1.08195 1.08479 1.08766 1.10000 1.10426 1.11172 1.11398 1.11738 1.11905 1.12338 1.12685 1.12881 1.13570 1.14002 1.14270 1.14384 1.14813 1.15145 1.15244 1.15679 1.16335 1.17219 1.17346 1.17798 1.18183 1.18679 1.18850 1.18957 1.19419 1.20861 1.21255 1.21794 1.22054 1.22461 1.22489 1.23309 1.23590 1.24129 1.24488 1.24873 1.25288 1.25565 1.26252 1.26730 1.27003 1.27179 1.27519 1.27950 1.28540 1.28791 1.29454 1.29652 1.29972 1.30399 1.31140 1.31622 1.32408 1.32771 1.33165 1.33822 1.34008 1.34689 1.35261 1.35439 1.35634 1.36175 1.36363 1.36648 1.37008 1.37363 1.37994 1.38203 1.38634 1.39134 1.39458 1.39971 1.40565 1.40985 1.41429 1.41789 1.42122 1.43283 1.43534 1.43939 1.44668 1.44958 1.45422 1.45983 1.46506 1.47046 1.47435 1.47785 1.48189 1.49192 1.49444 1.49761 1.49992 1.51485 1.51878 1.52092 1.52583 1.53111 1.53715 1.53919 1.54194 1.54864 1.55748 1.56199 1.56651 1.56939 1.57912 1.58332 1.59054 1.59513 1.59834 1.60605 1.61240 1.62090 1.62279 1.63138 1.63391 1.64064 1.65029 1.66172 1.66316 1.67281 1.67570 1.68179 1.68535 1.69388 1.70725 1.71030 1.71927 1.72867 1.73623 1.73809 1.74747 1.75546 1.76367 1.77126 1.77572 1.77762 1.78898 1.81499 1.82217 1.82916 1.83881 1.84180 1.84904 1.85298 1.86172 1.87461 1.88088 1.88639 1.89278 1.89827 1.90275 1.91740 1.92759 1.93105 1.93691 1.94375 1.95453 1.96149 1.97075 1.97972 1.98731 1.98937 1.99779 2.00397 2.01060 2.01839 2.02324 2.02911 2.03392 2.04458 2.05524 2.07500 2.08332 2.08810 2.09391 2.10603 2.11989 2.13066 2.13300 2.14142 2.14670 2.15941 2.17023 2.17133 2.18307 2.18748 2.19561 2.20271 2.21510 2.22331 2.22766 2.23155 2.23886 2.26114 2.26743 2.27577 2.27845 2.28437 2.30047 2.31849 2.31980 2.33119 2.33358 2.36390 2.37354 2.37841 2.38744 2.39056 2.40837 2.42001 2.42244 2.43103 2.45789 2.46393 2.47734 2.49552 2.50721 2.52451 2.52949 2.53602 2.54440 2.58361 2.59196 2.59991 2.61041 2.63649 2.65040 2.66574 2.68026 2.69378 2.69573 2.71158 2.74804 2.76509 2.78013 2.79095 2.79536 2.79860 2.80567 2.81420 2.81824 2.82517 2.83156 2.83922 2.85367 2.85998 2.86664 2.87609 2.87768 2.88502 2.88935 2.89606 2.90332 2.90801 2.90913 2.92297 2.92791 2.93904 2.94297 2.95199 2.95532 2.95653 2.96795 2.97107 2.97654 2.97970 2.98600 2.99491 2.99722 3.00015 3.00171 3.01348 3.01816 3.02131 3.02479 3.03577 3.03716 3.04772 3.05666 3.06045 3.06231 3.07045 3.07667 3.08707 3.09501 3.09813 3.10263 3.11445 3.12317 3.13226 3.13527 3.14722 3.15767 3.16395 3.17752 3.17915 3.18369 3.19706 3.20035 3.20476 3.21497 3.21920 3.22604 3.22698 3.23383 3.23914 3.24130 3.24883 3.25290 3.25971 3.26184 3.26886 3.27789 3.28161 3.28668 3.28980 3.29743 3.30584 3.31202 3.32019 3.32534 3.33121 3.33282 3.34033 3.34754 3.35728 3.36683 3.36847 3.37646 3.38203 3.38976 3.39355 3.39860 3.41649 3.41914 3.42809 3.43620 3.44593 3.47063 3.48206 3.49138 3.50433 3.50490 3.51018 3.51744 3.52986 3.54037 3.54788 3.55306 3.56340 3.56811 3.57359 3.58186 3.58706 3.59937 3.61820 3.62286 3.62785 3.63896 3.64795 3.65376 3.66319 3.67801 3.67926 3.69050 3.69599 3.69846 3.70428 3.71194 3.71914 3.72765 3.74342 3.75288 3.76536 3.77295 3.77479 3.79462 3.79872 3.80089 3.81623 3.82965 3.83318 3.84992 3.85842 3.87465 3.89130 3.89395 3.90171 3.91557 3.91936 3.93498 3.93979 3.94393 3.95403 3.95784 3.98155 3.98332 3.99485 4.00651 4.02613 4.03669 4.04470 4.05701 4.06736 4.07417 4.08783 4.11176 4.11649 4.12783 4.14345 4.15230 4.16139 4.17441 4.18174 4.19518 4.20191 4.22539 4.24158 4.25344 4.25442 4.27592 4.28103 4.28747 4.30017 4.30352 4.31731 4.32226 4.32948 4.33628 4.33831 4.35061 4.35277 4.35558 4.35992 4.36375 4.37015 4.37462 4.37833 4.38339 4.39023 4.39535 4.39948 4.40362 4.41167 4.41372 4.42652 4.43490 4.44665 4.45093 4.45641 4.46132 4.47833 4.49067 4.49324 4.49915 4.50687 4.51295 4.51495 4.52438 4.53209 4.53684 4.54944 4.55584 4.55965 4.56730 4.57123 4.58508 4.58754 4.59423 4.61600 4.61944 4.64176 4.64458 4.65540 4.65727 4.66610 4.67132 4.69604 4.70415 4.71975 4.72571 4.74954 4.75349 4.75815 4.76502 4.77712 4.78572 4.79373 4.80286 4.81279 4.83345 4.84314 4.85842 4.87863 4.90293 4.90820 4.94067 4.97117 4.97355 4.99334 5.02579 5.08844 5.10995 5.11818 5.12124 5.13068 5.18673 5.21953 5.24575 5.28541 5.30809 5.32965 5.37219 5.38942 5.39801 5.42250 5.44477 5.47079 5.48349 5.49972 5.52568 5.54179 5.55757 5.56498 5.58099 5.60374 5.61980 5.63135 5.64469 5.67897 5.68782 5.69016 5.71718 5.72634 5.73658 5.74480 5.75294 5.76352 5.76808 5.77223 5.78381 5.78757 5.80932 5.81101 5.81459 5.82675 5.83533 5.84954 5.85233 5.87183 5.87719 5.90469 5.92857 6.00507 6.03135 6.11944 6.12051 6.16125 6.18207 6.34376 6.36680 6.45383 6.59122 6.64715 6.68693 6.95249 7.07733 7.10356 7.12311 7.13063 7.16997 7.17981 7.18454 7.19643 7.21872 7.22136 7.22503 7.25798 7.26511 7.27917 7.28026 7.29051 7.29663 7.29778 7.32767 7.33776 7.35486 7.35808 7.36634 7.39139 7.40573 7.41287 7.43289 7.44291 7.44921 7.46932 7.47907 7.48734 7.49302 7.49422 7.56184 7.56858 7.57626 7.59737 7.62183 7.63795 7.64198 7.66495 7.68371 7.69541 7.70515 7.71233 7.73060 7.75085 7.77750 7.77864 7.78775 7.80272 7.82203 7.83204 7.84970 7.87081 7.90910 7.92196 7.93830 7.96641 7.98599 8.01589 8.02748 8.04470 8.05176 8.05588 8.07853 8.09255 8.10081 8.10623 8.11959 8.12918 8.13455 8.15079 8.15763 8.18014 8.20866 8.22766 8.27377 8.30876 8.33141 8.39492 8.41024 8.44095 8.45302 8.48236 8.59985 8.61803 8.62733 8.64626 8.69824 8.73497 8.75391 8.86331 9.03071 9.30650 14.41503 14.44265 14.46142 14.46543 14.47349 14.49963 14.60099 14.69546 14.70632 14.81627 14.83852 14.98221 15.05691 15.08975 15.24141 24.14416 24.22745 24.25132 24.32677 24.43198 24.43438 24.43932 24.50728 24.51989 24.55118 24.58396 24.65321 24.66282 24.75819 25.11735 25.16354 25.69523 25.73209 25.77656 50.26003 50.45467 50.51620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468307 -0.711533 -0.791572 0.263826 0.262881 -0.085535 -0.454683 -0.530346 -0.571460 0.237861 0.427544 0.263065 -0.517746 -0.552427 -0.005017 0.200837 0.585696 0.008269 -0.518535 -0.351236 -0.214441 -0.420651 0.135363 0.118533 0.145462 0.142845 0.143422 0.137269 0.143027 0.176015 0.125311 0.147550 0.154715 0.153111 0.155134 0.157357 0.126652 0.156062 0.193884 0.159371 0.145550 0.176847 0.163528 0.161498 0.163058 0.129838 0.148026 0.184083 -0.00000 2.8799 3.5489 0.6229 4.6126 -138.6692 -137.9463 -133.0805 -14.1907 3.1237 -3.9522 -2.1039 -1.3810 3.4848 -14.1907 3.1237 -3.9522 92.5131 1.4947 -3.4411 24.8262 91.5451 -14.3009 -6.0681 4.7517 -0.1022 -0.9466 -11342.1085 -1897.5332 -1237.7307 -401.6508 -88.0951 -39.8536 -18.8651 8.8464 13.4804 -2314.2408 -2082.2482 -505.3122 -15.5233 7.1670 7.2059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin CONF204 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6903096 RMSD=2.754e-09 Dipole=1.1648144,-1.388691,-0.0898907 Quadrupole=-1.7249038,-1.0599043,2.784808,10.4204051,-3.2754583,-2.2815403 PG=C01 [X(C19H26O3)] 0 -0.4469955263 -0.0653988139 0.1656906332 0 0.7818634298 1.3444314554 1.4316975472 0 -4.6494094494 1.8989687735 0.0941683874 0 2.7118833145 1.2638194558 -1.0614133508 0 3.2447714727 0.3776670896 0.038681896 0 1.7939542911 0.2091954025 -0.4303397831 0 3.1188888962 1.0113369187 -2.5023117787 0 2.5026624611 2.7343692734 -0.750689286 0 4.2189824651 -0.7118194484 -0.1831426296 0 0.7038848999 0.5788802364 0.4967559434 0 5.2293680497 -1.0671625941 0.623874696 0 -1.6037744459 0.2159813125 0.9966483609 0 5.5632730236 -0.3994541422 1.9330959862 0 6.1444668296 -2.2097519376 0.2599766181 0 -2.295026762 1.5358029469 0.6425057474 0 -2.6279309069 -0.8613765539 0.7186613852 0 -3.8185957104 -0.3432323547 0.3644356513 0 -3.7346491959 1.1371045941 0.3246892185 0 -2.2571501788 -2.2974662267 0.8637175302 0 -5.0899725843 -1.060433606 0.0311908636 0 -5.1476407118 -1.6588378937 -1.3569303092 0 -4.1688210835 -1.6747764155 -2.2575577945 0 3.3005040217 0.8798024598 0.9973954711 0 1.5732372903 -0.6481007058 -1.0545342873 0 3.1994938447 -0.0499875016 -2.7412354833 0 2.3843020474 1.4521354571 -3.1829003791 0 4.0888879215 1.4754854005 -2.706454224 0 3.4299933103 3.2825658326 -0.944693177 0 1.7240117198 3.1573848376 -1.3941271337 0 2.2135042658 2.8994908447 0.286351373 0 4.0904380587 -1.2804613204 -1.1005805283 0 -1.2767993062 0.1927046022 2.0398853201 0 6.58498012 -0.0028045647 1.9068400809 0 5.5332374303 -1.1291410312 2.7506423621 0 4.8929698899 0.4198561785 2.1904431853 0 7.1847148565 -1.8694971303 0.1926989347 0 5.8733973907 -2.6667928787 -0.6941019685 0 6.1200505105 -2.9886389561 1.0315058536 0 -1.8423899201 1.9848829758 -0.2445179865 0 -2.2616076703 2.2770235184 1.4414027396 0 -3.09238837 -2.9614367272 0.6409911049 0 -1.431694089 -2.5366064871 0.1865304206 0 -1.8993350882 -2.4995931353 1.8797558875 0 -5.9167228515 -0.3484181992 0.1354673486 0 -5.2791966273 -1.8566511584 0.762342771 0 -6.1045926864 -2.111547822 -1.6090335836 0 -4.3134605666 -2.1277621352 -3.2315868509 0 -3.1977195951 -1.2334772343 -2.0599682286