Gaussian 16 GINC-DEPAZ11 APULGAR Optimization Bioallethrin CONF201 octanol EM64L-G16RevC.01 15-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 opt freq b3lyp/6-311+g(d,p) scrf=(smd,solvent=n-octanol) Empiricaldispersion=gd3 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:-.5022,.0598,-.2452;.8419,-1.3427,-1.4086;-4.5296,-2.2112,-.1708;2.5806,-1.0763,1.2398;3.1999,-.2767,.1186;1.7168,-.078,.4528;2.8633,-.7086,2.6846;2.3896,-2.5661,1.0314;4.1468,.8391,.3382;.6895,-.5344,-.5007;5.2456,1.1176,-.3817;-1.621,-.314,-1.0964;5.7276,.3232,-1.5673;6.1163,2.2989,-.0343;-2.2175,-1.677,-.7383;-2.7252,.6876,-.8482;-3.8816,.0801,-.5071;-3.6733,-1.3753,-.431;-2.4614,2.1422,-1.0047;-5.2105,.7136,-.2012;-5.3086,1.126,1.2471;-5.5226,2.371,1.6681;3.3461,-.8547,-.7866;1.4502,.8215,.9943;2.9235,.3689,2.8447;2.0731,-1.1004,3.3332;3.8117,-1.152,3.0063;1.5325,-2.9306,1.6081;2.2307,-2.8241,-.0156;3.2794,-3.0994,1.382;3.9148,1.4956,1.1731;-1.2841,-.2662,-2.1346;5.801,.9676,-2.4517;5.0889,-.5236,-1.8193;6.7376,-.0611,-1.3792;6.1828,2.9943,-.8802;7.1417,1.9755,.1834;5.7401,2.8489,.8317;-1.738,-2.097,.1496;-2.1385,-2.4119,-1.5412;-1.7888,2.4844,-.2101;-1.9507,2.3374,-1.9539;-3.3746,2.7361,-.9597;-5.9939,-.0217,-.4178;-5.3781,1.5779,-.8486;-5.1817,.3251,1.9734;-5.5821,2.609,2.7256;-5.6499,3.1951,.9708; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6503090/Gau-4146206.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6503090/" chk=opt-b3lyp-pople.chk #p opt freq b3lyp/6-311+g(d,p) scrf=(smd,solvent=n-octanol) Empiricald 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF201 octanol 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 1.3559 1.4546 1.2251 1.2246 1.5099 1.537 1.5173 1.5164 1.5332 1.4799 1.0838 1.4741 1.0832 1.0911 1.0947 1.0953 1.0954 1.0899 1.095 1.3428 1.0871 1.5064 1.508 1.5303 1.5112 1.0926 1.0967 1.0902 1.0968 1.0971 1.097 1.0928 1.5182 1.0931 1.0913 1.35 1.4867 1.4722 1.5036 1.0958 1.0954 1.0902 1.509 1.0961 1.0929 1.3315 1.0886 1.0856 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 116.9405 120.1569 118.0224 115.7761 119.7975 113.1045 123.4682 113.1501 119.2654 112.4393 116.082 121.4537 114.944 119.535 117.0479 114.1383 112.915 110.058 110.0528 107.8371 107.9885 107.8266 110.6767 112.5159 109.3929 108.234 107.7702 108.1052 126.9014 115.6382 117.4603 122.5624 110.786 126.6501 125.0582 120.7578 114.1838 113.0621 107.1916 107.9197 105.4913 112.4239 110.6317 110.2532 113.8316 110.1477 108.0128 106.41 107.8825 110.7299 110.7647 112.2168 106.4463 108.2323 108.2326 104.1279 111.1828 113.5475 109.4213 110.6192 107.8891 111.6625 120.1007 128.2334 109.6761 128.2324 122.0753 125.2989 125.936 108.7639 109.7578 110.3817 112.3339 106.6539 108.3084 109.2224 111.5862 107.9884 110.3802 109.0571 110.0266 107.6907 124.7102 115.5687 119.7186 121.4498 121.6589 116.8908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.6131 -178.9679 77.2397 -166.9372 -47.7482 3.112 151.9671 -142.307 6.548 -140.6281 3.7823 0.5131 144.9234 37.4574 158.0129 -83.2881 -31.8425 88.713 -152.588 -175.5483 -54.9928 63.7062 -150.963 -29.7323 90.4375 -80.8204 40.4102 160.58 61.2824 -177.4869 -57.3171 134.758 -10.0297 -6.2004 -150.9882 140.1882 -39.9338 -147.4355 32.4425 -7.8416 172.0364 128.5411 -51.0187 -161.8852 18.555 -16.1312 164.309 -0.2723 179.9063 179.8516 0.0302 122.2815 0.7266 -120.5807 -57.8867 -179.4416 59.251 -120.9648 121.1798 0.095 59.1955 -58.6599 -179.7447 121.9657 4.238 -117.6488 5.135 -112.5927 125.5205 -115.5238 126.7485 4.8617 -125.6512 54.962 -4.9035 175.7098 116.9208 -62.4659 175.656 -3.9655 -65.4075 114.9709 53.3209 -126.3006 2.4296 -179.0274 -178.2458 0.2972 -68.9827 48.2952 170.4591 111.7428 -130.9793 -8.8154 -178.5301 1.0884 2.8206 -177.561 -85.8801 154.2754 36.7943 92.5008 -27.3438 -144.8249 120.7493 -58.6746 -120.0383 60.5378 -2.1272 178.4489 -179.8914 0.3633 -0.4898 179.7649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1759.2308810280 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= 1.79D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.52D-07 NBFU= 639 Berny optimization. local minimum Step number 25 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00017 0.00021 0.00271 0.00495 0.00538 0.00638 0.00662 0.00681 0.00985 0.01026 0.01088 0.01202 0.01277 0.01403 0.01585 0.01613 0.01767 0.01854 0.02096 0.02228 0.02350 0.02674 0.02842 0.02984 0.03003 0.03277 0.04213 0.04333 0.04512 0.05045 0.05390 0.05485 0.05519 0.05791 0.05834 0.05858 0.06512 0.06819 0.06973 0.07089 0.07126 0.07272 0.07359 0.07538 0.07877 0.08295 0.08752 0.09642 0.09766 0.09889 0.11198 0.13113 0.13544 0.14194 0.15797 0.15907 0.15961 0.15985 0.15989 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16014 0.16034 0.16232 0.17689 0.18394 0.19506 0.21191 0.21667 0.21870 0.21997 0.22889 0.23796 0.24221 0.24667 0.24818 0.24984 0.25001 0.25310 0.26865 0.28549 0.29436 0.29877 0.30511 0.30594 0.30723 0.31221 0.31480 0.31597 0.31712 0.32408 0.33822 0.33995 0.34007 0.34012 0.34040 0.34074 0.34134 0.34159 0.34181 0.34198 0.34207 0.34249 0.34268 0.34437 0.34489 0.34494 0.34510 0.34650 0.34659 0.34698 0.34775 0.34783 0.34939 0.35015 0.35145 0.35322 0.35357 0.35396 0.35572 0.36475 0.38577 0.52513 0.56260 0.58929 0.62219 0.93279 1.15850 -1.88601008e-06 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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Displacement|RMS Displacement| 0.000271 0.000028 0.001132 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.225151e-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 1.3547 1.4546 1.2172 1.2244 1.5097 1.5368 1.5174 1.5164 1.5337 1.4797 1.0838 1.4736 1.0831 1.091 1.0947 1.0953 1.0954 1.0899 1.095 1.3428 1.0871 1.5064 1.508 1.5303 1.5115 1.0926 1.0968 1.0902 1.0968 1.0971 1.097 1.0928 1.5181 1.0931 1.0913 1.35 1.4867 1.4723 1.5034 1.0956 1.0956 1.0902 1.5092 1.0962 1.0926 1.3315 1.0886 1.0856 1.087 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 116.9396 120.1599 118.0173 115.7702 119.8247 113.0832 123.5183 113.1565 119.2648 112.3998 116.0692 121.5399 114.9382 119.5034 117.0213 114.1308 112.9207 110.0516 110.0586 107.8224 107.9953 107.8291 110.6748 112.5266 109.3863 108.2377 107.7705 108.0985 126.8981 115.6442 117.4574 122.534 110.7963 126.6684 125.0749 120.75 114.175 113.0559 107.2083 107.9232 105.5012 112.4072 110.6259 110.2438 113.8472 110.1547 108.0013 106.4031 107.8862 110.7254 110.7647 112.2191 106.4431 108.2339 108.2362 104.1135 111.1726 113.5605 109.4253 110.6214 107.894 111.6407 119.9987 128.3552 109.6808 128.3943 121.9115 125.3249 125.9015 108.7724 109.7947 110.2818 112.3903 106.6142 108.4048 109.1706 111.574 107.9753 110.4352 108.9921 110.0594 107.6909 124.663 115.5974 119.7378 121.4598 121.6651 116.8748 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.4854 -179.1335 77.3265 -166.8313 -47.6382 3.0815 152.0166 -142.2885 6.6466 -140.6978 3.8303 0.4349 144.963 37.6182 158.1542 -83.144 -31.7133 88.8227 -152.4754 -175.4295 -54.8935 63.8084 -151.0984 -29.8569 90.307 -80.9146 40.327 160.4908 61.185 -177.5735 -57.4097 134.5886 -10.0853 -6.2914 -150.9652 141.0985 -39.1148 -146.5225 33.2642 -7.0196 172.7671 128.866 -50.7335 -161.5606 18.8399 -15.9235 164.4771 -0.2614 179.8168 179.9553 0.0335 121.0789 -0.465 -121.7932 -58.9947 179.4614 58.1332 -121.3381 120.8133 -0.2777 58.732 -59.1166 179.7924 122.12 4.4008 -117.4942 5.2663 -112.4529 125.6521 -115.3823 126.8985 5.0035 -125.729 55.0495 -4.9748 175.8037 116.8322 -62.3893 175.5104 -4.1152 -65.5709 114.8035 53.1673 -126.4583 2.4046 -178.9259 -178.4552 0.2143 -66.4867 50.7053 172.7701 114.4361 -128.3719 -6.3071 -178.4216 1.2013 2.8069 -177.5702 -89.7177 150.5336 33.0291 88.8064 -30.9423 -148.4468 120.9194 -58.5853 -119.9339 60.5614 -2.042 178.4533 -179.9316 0.2932 -0.4461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471142684 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.410690 6.202248 5.014705 6.927755 3.132436 7.977101 1.530293 8.234843 9.260361 0.000000 2.387311 4.142500 3.481038 5.968488 6.080369 4.691460 6.757252 6.346642 6.975321 3.643303 7.995975 1.511228 8.491191 9.023855 2.420945 0.000000 3.389548 5.014833 2.404825 6.793339 7.117992 5.682270 7.503457 6.978306 8.108388 4.612155 9.186793 2.369095 9.670590 10.251992 2.431081 1.350025 0.000000 3.485630 4.619966 1.224641 6.480186 6.982063 5.614012 7.271699 6.349408 8.163901 4.443590 9.260847 2.404360 9.620483 10.463851 1.518212 2.308294 1.472170 0.000000 2.958350 4.818697 4.891371 6.388989 6.258061 4.950857 7.077457 7.060182 6.868070 4.164884 7.799701 2.597606 8.407492 8.633794 3.836285 1.486676 2.552834 3.764411 0.000000 4.753629 6.505219 3.003200 8.122925 8.474495 7.002950 8.691126 8.368787 9.373679 6.037915 10.465413 3.839457 11.030017 11.438352 3.868039 2.568255 1.503630 2.603686 3.200637 0.000000 5.144429 7.139797 3.708717 8.190910 8.696894 7.171956 8.497779 8.540543 9.503376 6.464437 10.679159 4.600417 11.417748 11.556200 4.621075 3.355084 2.491526 3.427358 3.769622 1.509049 0.000000 5.848640 7.985306 5.036292 8.816484 9.246281 7.738442 8.991150 9.347915 9.879981 7.192714 11.033002 5.483953 11.884039 11.762968 5.753377 4.122043 3.559879 4.675532 4.070305 2.517636 1.331517 0.000000 3.992380 2.626005 8.015351 2.177478 1.083849 2.189550 3.507612 2.673734 2.185202 2.691113 2.768027 5.006067 2.769241 4.264352 5.624215 6.264414 7.293238 7.047653 6.538825 8.718791 9.108431 9.751152 0.000000 2.434818 3.290538 6.805312 2.222575 2.243777 1.083197 2.682367 3.515637 2.775392 2.156928 4.048013 3.884902 5.010718 5.001326 4.764048 4.565779 5.588514 5.753878 4.587032 6.767941 6.770374 7.174601 3.094478 0.000000 4.623718 5.035215 8.443886 2.186743 2.815163 2.716082 1.091053 3.491084 2.828471 4.123012 4.045091 6.054050 5.227975 4.712481 6.591963 6.756262 7.591292 7.569044 6.852764 8.692432 8.419859 8.759595 3.855160 2.408246 0.000000 4.558822 4.904969 7.556939 2.154095 3.504481 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0.5208803 0.1094829 0.1041885 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. 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= 1.78D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-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 1.54052568e+00 2.07783033e+00 1.82749362e-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 0.002009240 -0.001382850 -0.000891807 -0.001811298 0.007655686 0.008454522 0.000218138 0.000213064 -0.000068176 0.000175782 -0.000139967 -0.000011510 0.000143034 -0.000126258 0.000020503 -0.000588209 -0.000423594 -0.000889540 -0.000050428 0.000037157 0.000004880 0.000010028 -0.000004586 -0.000007057 -0.000034811 0.000040875 0.000006669 0.000406260 -0.005590385 -0.006530185 -0.000017901 -0.000011245 -0.000015918 -0.000130126 -0.000094144 -0.000140279 -0.000013171 0.000004345 -0.000006193 0.000002807 -0.000009379 0.000015314 -0.000011292 -0.000017159 0.000017305 -0.000032662 0.000016749 -0.000009890 -0.000006120 -0.000016149 -0.000000316 -0.000161998 -0.000172149 0.000090985 -0.000005394 -0.000000145 -0.000006315 -0.000003443 -0.000010506 -0.000011160 -0.000003684 -0.000008620 0.000012656 0.000005299 -0.000012915 -0.000007192 -0.000015344 0.000006580 0.000028263 -0.000108772 -0.000029257 -0.000074414 0.000003820 0.000007739 0.000003118 0.000005395 0.000002557 -0.000003923 -0.000011113 0.000005693 -0.000028679 0.000013561 0.000006608 0.000012333 -0.000027273 0.000025251 -0.000001861 0.000008274 0.000021230 -0.000001832 0.000008719 -0.000004480 0.000003869 0.000017627 -0.000010404 0.000030191 -0.000013308 -0.000001985 0.000001040 0.000002692 -0.000005477 0.000006335 0.000001377 0.000012882 -0.000002911 -0.000001270 -0.000008158 -0.000004928 -0.000006227 0.000000650 0.000001120 -0.000003601 0.000005695 -0.000006764 0.000002912 0.000000494 0.000001257 0.000012747 0.000006569 0.000009234 0.000014734 0.000001152 -0.000005722 -0.000014892 -0.000001358 -0.000006478 0.000004402 -0.000004597 0.000016180 0.000002545 0.000005151 -0.000023180 0.000008786 0.000016311 0.000019170 -0.000003959 -0.000002043 0.000000989 -0.000000805 -0.000002170 -0.000000329 -0.000001080 -0.000002455 0.000000623 0.008454522 0.001224248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.648917262952 -965.648917561242 -0.000000298291 -965.648917562372 -0.000000001130 -965.648917564631 -0.000000002259 -965.648917564806 -0.000000000175 -965.648917564733 0.000000000072 -965.648917564724 0.000000000009 -965.648917565 7 9.613139066057e+02 -5.765918565175e+03 2.079626088075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245832818 LenY= 4245393912 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) PT197893.800S 2024-10-15T15:34:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.119475 -0.322220 -0.413008 0.264804 0.552151 -0.102989 -0.579339 -0.596832 -0.152697 -0.462357 0.126878 -0.333227 -0.773863 -0.643426 -0.197047 0.293627 0.403929 -0.100563 -0.701811 -0.251975 -0.066866 -0.479617 0.166846 0.185134 0.149138 0.161445 0.159194 0.156143 0.159624 0.159791 0.130363 0.229913 0.159902 0.150751 0.162390 0.156572 0.158153 0.148040 0.235157 0.222873 0.198037 0.182110 0.173438 0.186577 0.164778 0.159526 0.154989 0.146090 -0.00000 -19.17459 -19.11907 -19.11869 -10.31041 -10.26449 -10.24425 -10.20811 -10.19894 -10.18777 -10.18749 -10.18419 -10.17807 -10.17771 -10.17766 -10.17626 -10.17044 -10.16169 -10.16166 -10.15806 -10.15664 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2.71209 2.72341 2.73104 2.73478 2.75195 2.75825 2.76198 2.76915 2.77299 2.78228 2.78771 2.80368 2.83010 2.83625 2.84057 2.85578 2.85973 2.86673 2.87627 2.88308 2.88936 2.89297 2.90001 2.91338 2.92389 2.93265 2.94995 2.95291 2.96541 2.97347 2.98304 2.99925 3.01464 3.05490 3.06678 3.07753 3.08286 3.08980 3.09478 3.11053 3.12592 3.12776 3.13679 3.16788 3.16935 3.19695 3.20883 3.22718 3.23001 3.24272 3.26027 3.28602 3.31159 3.34556 3.35716 3.36140 3.37445 3.45102 3.48577 3.53908 3.54869 3.58589 3.62443 3.65777 3.67118 3.68125 3.70011 3.74313 3.76687 3.76773 3.80062 3.80605 3.82384 3.82813 3.83405 3.83969 3.84343 3.85218 3.85525 3.86457 3.90482 3.92755 3.99774 4.05088 4.08034 4.14906 4.19370 4.22507 4.27330 4.28097 4.31385 4.32123 4.40182 4.40760 4.53754 4.57270 4.59739 5.07354 5.09296 5.11786 5.22303 5.29802 5.40202 5.66261 5.73387 5.89436 23.63615 23.69691 23.75923 23.80740 23.83089 23.86825 23.87881 23.89197 23.91249 23.93937 23.94747 23.97483 23.98621 23.99481 23.99794 24.01624 24.20234 24.24848 24.27712 49.93312 50.02018 50.02729 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 0.116177 -0.318533 -0.412925 0.268593 0.552360 -0.105726 -0.578826 -0.595130 -0.162455 -0.464376 0.132046 -0.350750 -0.773982 -0.643627 -0.197721 0.258430 0.466343 -0.089237 -0.683289 -0.272680 -0.070087 -0.485360 0.166543 0.184666 0.149242 0.161371 0.159166 0.156116 0.159370 0.159786 0.130226 0.229165 0.160785 0.150720 0.161518 0.156157 0.158475 0.148061 0.235037 0.222507 0.195566 0.183085 0.171665 0.189213 0.161076 0.160413 0.154986 0.145840 -0.00000 1.55331371e+00 2.05832775e+00 1.93770638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9481 5.2317 0.4925 6.5728 -145.5709 -138.6387 -130.8873 -17.4991 6.5870 -5.3906 -7.2053 -0.2730 7.4783 -17.4991 6.5870 -5.3906 198.8422 28.2188 -0.7610 30.1085 104.6586 -28.0628 -10.6619 3.9939 2.6343 1.8155 -12463.6537 -1899.0372 -1202.1498 -347.2170 -0.7021 -144.1846 -8.2360 -4.8533 -1.9521 -2429.3613 -2133.5197 -497.6729 -44.9240 18.0971 15.8556 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6489176 5.347E-9 3.886E-5 -5.3657271,-0.3776006,5.7433278,-12.8890685,5.2073008,-3.8641369 C01 [X(C19H26O3)] 1.5543759 2.0615916 0.1442194 0.000173726 -0.000166840 -0.000151412 -0.000109704 0.000099798 0.000036613 -0.000005870 0.000002130 -0.000043986 0.000046756 -0.000041915 0.000001512 0.000018028 -0.000020728 -0.000002637 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Gaussian 16 GINC-DEPAZ11 APULGAR Optimization Bioallethrin CONF201 octanol 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 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:-.4941,.0636,-.2421;.8426,-1.3508,-1.3837;-4.5394,-2.1782,-.1745;2.5833,-1.0744,1.2563;3.2042,-.2843,.1296;1.7211,-.0802,.4626;2.8666,-.6971,2.6985;2.3901,-2.5654,1.0588;4.1531,.8315,.34;.6938,-.5392,-.4889;5.2428,1.1122,-.3927;-1.6119,-.3089,-1.0952;5.7109,.3209,-1.586;6.1158,2.2944,-.0545;-2.2194,-1.6648,-.7289;-2.7102,.7026,-.8601;-3.8726,.1057,-.521;-3.6751,-1.3507,-.434;-2.4334,2.1534,-1.0299;-5.2006,.7465,-.2282;-5.3421,1.0862,1.2355;-5.5535,2.3116,1.7115;3.3485,-.8687,-.7717;1.4568,.8237,.9977;2.9264,.3815,2.8517;2.0768,-1.0848,3.35;3.8153,-1.1381,3.0227;1.5336,-2.9248,1.6396;2.2291,-2.8308,.014;3.2799,-3.0972,1.4117;3.9301,1.487,1.1781;-1.2702,-.272,-2.1323;5.7527,.9628,-2.4744;5.0813,-.5377,-1.8201;6.7315,-.045,-1.4201;6.1766,2.9874,-.9028;7.1427,1.9716,.157;5.7455,2.8469,.8125;-1.7485,-2.0797,.166;-2.14,-2.4075,-1.5245;-1.726,2.4883,-.2632;-1.9561,2.3382,-1.9986;-3.336,2.7601,-.9539;-5.9878,.0364,-.5073;-5.3331,1.6448,-.8359;-5.252,.2477,1.9238;-5.6463,2.4973,2.777;-5.6449,3.1717,1.053; Optimization Bioallethrin CONF201 octanol 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 1.3547 1.4546 1.2172 1.2244 1.5097 1.5368 1.5174 1.5164 1.5337 1.4797 1.0838 1.4736 1.0831 1.091 1.0947 1.0953 1.0954 1.0899 1.095 1.3428 1.0871 1.5064 1.508 1.5303 1.5115 1.0926 1.0968 1.0902 1.0968 1.0971 1.097 1.0928 1.5181 1.0931 1.0913 1.35 1.4867 1.4723 1.5034 1.0956 1.0956 1.0902 1.5092 1.0962 1.0926 1.3315 1.0886 1.0856 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 116.9396 120.1599 118.0173 115.7702 119.8247 113.0832 123.5183 113.1565 119.2648 112.3998 116.0692 121.5399 114.9382 119.5034 117.0213 114.1308 112.9207 110.0516 110.0586 107.8224 107.9953 107.8291 110.6748 112.5266 109.3863 108.2377 107.7705 108.0985 126.8981 115.6442 117.4574 122.534 110.7963 126.6684 125.0749 120.75 114.175 113.0559 107.2083 107.9232 105.5012 112.4072 110.6259 110.2438 113.8472 110.1547 108.0013 106.4031 107.8862 110.7254 110.7647 112.2191 106.4431 108.2339 108.2362 104.1135 111.1726 113.5605 109.4253 110.6214 107.894 111.6407 119.9987 128.3552 109.6808 128.3943 121.9115 125.3249 125.9015 108.7724 109.7947 110.2818 112.3903 106.6142 108.4048 109.1706 111.574 107.9753 110.4352 108.9921 110.0594 107.6909 124.663 115.5974 119.7378 121.4598 121.6651 116.8748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.4854 -179.1335 77.3265 -166.8313 -47.6382 3.0815 152.0166 -142.2885 6.6466 -140.6978 3.8303 0.4349 144.963 37.6182 158.1542 -83.144 -31.7133 88.8227 -152.4754 -175.4295 -54.8935 63.8084 -151.0984 -29.8569 90.307 -80.9146 40.327 160.4908 61.185 -177.5735 -57.4097 134.5886 -10.0853 -6.2914 -150.9652 141.0985 -39.1148 -146.5225 33.2642 -7.0196 172.7671 128.866 -50.7335 -161.5606 18.8399 -15.9235 164.4771 -0.2614 179.8168 179.9553 0.0335 121.0789 -0.465 -121.7932 -58.9947 179.4614 58.1332 -121.3381 120.8133 -0.2777 58.732 -59.1166 179.7924 122.12 4.4008 -117.4942 5.2663 -112.4529 125.6521 -115.3823 126.8985 5.0035 -125.729 55.0495 -4.9748 175.8037 116.8322 -62.3893 175.5104 -4.1152 -65.5709 114.8035 53.1673 -126.4583 2.4046 -178.9259 -178.4552 0.2143 -66.4867 50.7053 172.7701 114.4361 -128.3719 -6.3071 -178.4216 1.2013 2.8069 -177.5702 -89.7177 150.5336 33.0291 88.8064 -30.9423 -148.4468 120.9194 -58.5853 -119.9339 60.5614 -2.042 178.4533 -179.9316 0.2932 -0.4461 179.7788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00030 0.00059 0.00093 0.00136 0.00149 0.00166 0.00224 0.00265 0.00272 0.00299 0.00650 0.00836 0.01295 0.01397 0.01478 0.01752 0.01877 0.01923 0.01958 0.02011 0.02134 0.02423 0.02432 0.02733 0.02995 0.03113 0.03472 0.03731 0.03901 0.04001 0.04390 0.04449 0.04531 0.04567 0.04677 0.04805 0.04964 0.05262 0.05297 0.05471 0.05580 0.05584 0.05782 0.05840 0.05922 0.06285 0.06410 0.06712 0.06881 0.08225 0.08893 0.09548 0.10303 0.11050 0.11911 0.11963 0.12021 0.12071 0.12107 0.12257 0.12455 0.12918 0.13048 0.13460 0.13646 0.13943 0.13975 0.14140 0.14296 0.14435 0.14499 0.14612 0.14802 0.15593 0.15832 0.16200 0.17052 0.17063 0.17772 0.17946 0.18635 0.18995 0.19801 0.20625 0.20868 0.21117 0.21791 0.22865 0.23022 0.23362 0.25321 0.25901 0.26707 0.27407 0.28326 0.29875 0.29991 0.30788 0.31511 0.31668 0.31851 0.32025 0.32233 0.32236 0.32352 0.32513 0.32730 0.32837 0.32870 0.33127 0.33178 0.33316 0.33479 0.33501 0.33604 0.33864 0.33996 0.34091 0.34171 0.34188 0.34335 0.34441 0.34744 0.34764 0.34795 0.35027 0.35094 0.35139 0.35490 0.35566 0.38132 0.38204 0.43989 0.53728 0.61178 0.62029 0.76241 0.80010 Angle between quadratic step and forces= 83.91 degrees. 1 2 3 0.04092654 0.00094366 0.00000059 0.00052923 0.00000165 0.00000163 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 2.56002 2.74875 2.30015 2.31387 2.85298 2.90417 2.86739 2.86566 2.89825 2.79630 2.04811 2.78471 2.04684 2.06178 2.06874 2.06975 2.07002 2.05962 2.06928 2.53759 2.05439 2.84675 2.84975 2.89182 2.85638 2.06466 2.07269 2.06015 2.07260 2.07319 2.07308 2.06502 2.86878 2.06564 2.06219 2.55108 2.80938 2.78220 2.84096 2.07034 2.07044 2.06011 2.85200 2.07160 2.06480 2.51622 2.05707 2.05141 2.05418 2.04098 2.09719 2.05979 2.02057 2.09134 1.97367 2.15580 1.97495 2.08156 1.96175 2.02579 2.12127 2.00605 2.08573 2.04241 1.99196 1.97084 1.92076 1.92089 1.88186 1.88487 1.88197 1.93164 1.96396 1.90915 1.88910 1.88095 1.88667 2.21479 2.01837 2.05002 2.13862 1.93376 2.21078 2.18297 2.10749 1.99273 1.97320 1.87114 1.88362 1.84134 1.96188 1.93079 1.92412 1.98701 1.92256 1.88498 1.85708 1.88297 1.93252 1.93321 1.95859 1.85778 1.88904 1.88908 1.81712 1.94033 1.98200 1.90983 1.93071 1.88310 1.94850 2.09437 2.24022 1.91429 2.24090 2.12776 2.18733 2.19740 1.89844 1.91628 1.92478 1.96158 1.86077 1.89202 1.90539 1.94733 1.88452 1.92746 1.90227 1.92090 1.87956 2.17578 2.01756 2.08982 2.11987 2.12346 2.03985 0.00847 -3.12647 1.34960 -2.91176 -0.83144 0.05378 2.65319 -2.48340 0.11600 -2.45564 0.06685 0.00759 2.53008 0.65656 2.76031 -1.45114 -0.55350 1.55025 -2.66120 -3.06182 -0.95807 1.11367 -2.63716 -0.52110 1.57615 -1.41223 0.70384 2.80109 1.06788 -3.09924 -1.00199 2.34901 -0.17602 -0.10981 -2.63484 2.46263 -0.68268 -2.55730 0.58057 -0.12251 3.01536 2.24914 -0.88547 -2.81976 0.32882 -0.27792 2.87067 -0.00456 3.13839 3.14081 0.00058 2.11323 -0.00812 -2.12569 -1.02965 3.13219 1.01462 -2.11775 2.10859 -0.00485 1.02507 -1.03178 3.13797 2.13140 0.07681 -2.05066 0.09191 -1.96267 2.19304 -2.01380 2.21480 0.08733 -2.19439 0.96080 -0.08683 3.06835 2.03911 -1.08890 3.06323 -0.07182 -1.14443 2.00370 0.92794 -2.20711 0.04197 -3.12285 -3.11463 0.00374 -1.16041 0.88497 3.01541 1.99729 -2.24051 -0.11008 -3.11404 0.02097 0.04899 -3.09918 -1.56587 2.62731 0.57647 1.54996 -0.54005 -2.59089 2.11044 -1.02251 -2.09324 1.05700 -0.03564 3.11460 -3.14040 0.00512 -0.00779 3.13773 -0.00027 -0.00001 -0.00011 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 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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:-.4942,.0677,-.2419;.8435,-1.3186,-1.4163;-4.5385,-2.1771,-.2291;2.5831,-1.1041,1.2303;3.2041,-.2872,.1229;1.7207,-.0917,.4601;2.8657,-.7611,2.6811;2.3907,-2.5901,.9973;4.1523,.8237,.3601;.694,-.5285,-.5025;5.2422,1.1223,-.3653;-1.6115,-.2849,-1.104;5.7111,.3598,-1.577;6.1145,2.2966,.0012;-2.2185,-1.6495,-.7703;-2.7104,.7202,-.8454;-3.8726,.1148,-.521;-3.6745,-1.3432,-.4686;-2.4343,2.1747,-.9805;-5.2011,.7478,-.2135;-5.3433,1.0525,1.2577;-5.5555,2.2662,1.7627;3.349,-.8499,-.792;1.4558,.7991,1.0164;2.9249,.3136,2.8599;2.0759,-1.1645,3.3228;3.8145,-1.2092,2.9951;1.5343,-2.9636,1.569;2.2303,-2.8307,-.0536;3.2807,-3.1297,1.3377;3.9287,1.4591,1.2135;-1.2695,-.2233,-2.1398;5.7529,1.0227,-2.4498;5.082,-.4933,-1.8316;6.7318,-.0094,-1.4194;6.1753,3.0096,-.8304;7.1415,1.9694,.2054;5.7436,2.8281,.881;-1.7477,-2.0853,.1147;-2.1385,-2.373,-1.5833;-1.7273,2.4916,-.2059;-1.9567,2.3827,-1.9444;-3.3372,2.7789,-.8905;-5.9878,.0441,-.5098;-5.3338,1.6602,-.7998;-5.2531,.198,1.9259;-5.6487,2.4265,2.8323;-5.647,3.1416,1.1248; 0.5208803 0.1094829 0.1041885 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= 1.78D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-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 -965.648917564840 -965.648917565 1 9.613139065858e+02 -5.765918566156e+03 2.079626089076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245832818 LenY= 4245393912 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14921 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.42D+02 4.62D+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= 3.25D+01 1.49D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.32D-01 5.26D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.12D-03 4.12D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.63D-06 1.05D-04. 112 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.19D-09 3.55D-06. 31 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.35D-12 1.48D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.66D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 866 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.490 26.736 322.635 -28.487 1.750 276.417 371.793 31.765 347.048 -31.491 1.589 300.153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110815.800S 2024-10-15T16:52:14.000 -19.17459 -19.11907 -19.11869 -10.31041 -10.26449 -10.24425 -10.20811 -10.19894 -10.18777 -10.18749 -10.18419 -10.17807 -10.17771 -10.17766 -10.17626 -10.17044 -10.16169 -10.16166 -10.15806 -10.15664 -10.15639 -10.15523 -1.11444 -1.04871 -1.02836 -0.88503 -0.87220 -0.80694 -0.80266 -0.76177 -0.74772 -0.73448 -0.71020 -0.69074 -0.68704 -0.67992 -0.67083 -0.62978 -0.57809 -0.56486 -0.56010 -0.55267 -0.53603 -0.52003 -0.50212 -0.49221 -0.48387 -0.47131 -0.46805 -0.46354 -0.45114 -0.44904 -0.44077 -0.43126 -0.42972 -0.42659 -0.42076 -0.41711 -0.40884 -0.40567 -0.39750 -0.39376 -0.38783 -0.38450 -0.37942 -0.37842 -0.37024 -0.36865 -0.36515 -0.36354 -0.35410 -0.35211 -0.34737 -0.32823 -0.31969 -0.31908 -0.29476 -0.28202 -0.27353 -0.26567 -0.25898 -0.22744 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1.16795 1.18012 1.18344 1.19764 1.20999 1.22389 1.23886 1.25265 1.25821 1.27712 1.28111 1.30835 1.31678 1.32361 1.33715 1.34486 1.35730 1.36005 1.37891 1.38577 1.39578 1.40634 1.41481 1.42269 1.42933 1.43566 1.44229 1.45026 1.46063 1.46381 1.46804 1.47184 1.47489 1.47736 1.48172 1.49221 1.49895 1.50418 1.51460 1.52404 1.52935 1.53346 1.54661 1.54808 1.55533 1.56680 1.57727 1.58111 1.58695 1.58813 1.59428 1.59815 1.60490 1.61273 1.62026 1.62786 1.63258 1.64055 1.64742 1.64932 1.65552 1.66298 1.66325 1.67616 1.68516 1.68991 1.69261 1.70167 1.70669 1.71778 1.72044 1.72288 1.72572 1.73566 1.74859 1.75353 1.76033 1.76062 1.76967 1.77375 1.78252 1.78631 1.79731 1.80375 1.81673 1.82885 1.83311 1.84632 1.85231 1.85814 1.86871 1.87784 1.88199 1.89100 1.89521 1.90389 1.91337 1.91810 1.92500 1.95150 1.95866 1.96308 1.97519 1.97677 2.00512 2.00594 2.01910 2.02453 2.04365 2.04714 2.05347 2.06359 2.07784 2.08215 2.09104 2.10355 2.11405 2.12273 2.12975 2.14293 2.14784 2.15256 2.16641 2.17665 2.18023 2.18806 2.19454 2.20354 2.22117 2.22428 2.24648 2.26033 2.27584 2.28912 2.29555 2.31108 2.32335 2.33128 2.34879 2.35481 2.37177 2.38913 2.40188 2.41196 2.42312 2.43680 2.44422 2.44955 2.46766 2.47414 2.48105 2.49135 2.50397 2.51030 2.51424 2.52077 2.53053 2.53806 2.54844 2.55023 2.55364 2.55744 2.56020 2.56176 2.56658 2.57878 2.58427 2.59024 2.59492 2.60802 2.61674 2.62965 2.63666 2.63744 2.65199 2.66314 2.67070 2.67227 2.69301 2.69856 2.71209 2.72341 2.73104 2.73478 2.75195 2.75825 2.76198 2.76915 2.77299 2.78228 2.78771 2.80368 2.83010 2.83625 2.84057 2.85578 2.85973 2.86673 2.87627 2.88308 2.88936 2.89297 2.90001 2.91338 2.92389 2.93265 2.94995 2.95291 2.96541 2.97347 2.98304 2.99925 3.01464 3.05490 3.06678 3.07753 3.08286 3.08980 3.09478 3.11053 3.12592 3.12776 3.13679 3.16788 3.16935 3.19695 3.20883 3.22718 3.23001 3.24272 3.26027 3.28602 3.31159 3.34556 3.35716 3.36140 3.37445 3.45102 3.48577 3.53908 3.54869 3.58589 3.62443 3.65777 3.67118 3.68125 3.70011 3.74313 3.76687 3.76773 3.80062 3.80605 3.82384 3.82813 3.83405 3.83969 3.84343 3.85218 3.85525 3.86457 3.90482 3.92755 3.99774 4.05088 4.08034 4.14906 4.19370 4.22507 4.27330 4.28097 4.31385 4.32123 4.40182 4.40760 4.53754 4.57270 4.59739 5.07354 5.09296 5.11786 5.22303 5.29802 5.40202 5.66261 5.73387 5.89436 23.63615 23.69691 23.75923 23.80740 23.83089 23.86825 23.87881 23.89197 23.91249 23.93937 23.94747 23.97483 23.98621 23.99481 23.99794 24.01624 24.20234 24.24848 24.27712 49.93312 50.02018 50.02729 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 0.116177 -0.318533 -0.412925 0.268593 0.552360 -0.105726 -0.578826 -0.595130 -0.162455 -0.464376 0.132046 -0.350750 -0.773982 -0.643627 -0.197721 0.258430 0.466342 -0.089237 -0.683289 -0.272680 -0.070087 -0.485360 0.166543 0.184666 0.149243 0.161371 0.159166 0.156116 0.159370 0.159786 0.130226 0.229165 0.160785 0.150720 0.161518 0.156157 0.158475 0.148061 0.235037 0.222507 0.195566 0.183085 0.171665 0.189213 0.161076 0.160413 0.154986 0.145840 -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 0.116177 -0.318533 -0.412925 0.268593 0.718904 0.078940 -0.109047 -0.119858 -0.032229 -0.464376 0.132046 -0.121585 -0.300959 -0.180934 0.259823 0.258430 0.466342 -0.089237 -0.132973 0.077609 0.090325 -0.184534 0.00000 1.55331447e+00 2.05832859e+00 1.93770696e-01 3.72490316e+02 2.67359676e+01 3.22635367e+02 -2.84869578e+01 1.74964579e+00 2.76417498e+02 -15.9448 -5.2976 -0.0006 0.0004 0.0006 3.6131 6.3349 12.7360 25.6656 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 -10.6986 12.2913 25.4521 31.7751 34.8244 62.7648 76.8001 82.2917 89.0106 95.9740 113.2836 130.2860 138.5968 160.4598 165.0573 174.9998 184.4934 206.6440 221.3506 247.2692 264.3348 277.1616 297.0856 303.0844 342.5780 354.0778 362.4397 376.9416 404.8407 426.0331 441.3818 461.9806 480.6029 511.6773 526.4738 550.3944 558.8600 578.3820 615.0356 633.0071 658.4333 709.6497 748.0342 764.5153 787.9769 834.2962 838.2555 869.9235 882.6265 904.6642 926.8829 929.4611 944.6427 953.0369 968.5479 975.0327 979.8390 990.1844 1009.1139 1013.2678 1016.0867 1034.7735 1039.2104 1042.6103 1061.9664 1063.5952 1089.5764 1095.8856 1098.4908 1101.9710 1130.6234 1143.8855 1164.4260 1173.8407 1189.6613 1209.0908 1212.6128 1244.4415 1260.0225 1277.5192 1309.9663 1315.4590 1321.9650 1327.8570 1347.8030 1359.4821 1364.6180 1397.8745 1407.1222 1407.9963 1413.4993 1416.6678 1422.5649 1430.0929 1442.0358 1453.6777 1455.9420 1460.3868 1464.1677 1475.9369 1476.8937 1477.1284 1479.8823 1482.2526 1485.4218 1494.7750 1501.8635 1674.3162 1690.2886 1708.0805 1715.3676 1716.9237 3000.2056 3008.5037 3016.8929 3021.1414 3022.2538 3023.6667 3042.2059 3046.5675 3064.6538 3068.7208 3069.4664 3071.1653 3073.9157 3079.4505 3090.6890 3106.7378 3113.0770 3115.2963 3116.3527 3124.2833 3124.4356 3132.5381 3137.6246 3163.9221 3172.3546 3201.4599 3.4465 4.0804 3.9637 4.0278 3.5788 3.5909 3.5210 2.3349 2.8260 2.4412 1.7795 1.0615 2.8422 2.5787 2.4048 2.2101 1.3001 1.4408 2.5606 1.4226 3.2305 3.2442 3.6147 2.7690 4.0933 2.9226 3.1621 3.2583 2.5138 2.1967 2.4540 2.7498 3.3277 2.7268 2.6042 3.4469 2.7664 3.5162 2.2086 4.1528 3.9055 4.4917 3.6100 3.8955 3.6144 3.5407 3.5707 2.6640 1.6079 2.3312 2.9115 2.2309 1.4110 1.7070 1.3973 1.9898 1.4789 1.5996 1.7328 1.3506 1.7065 1.5033 1.8929 1.9995 1.9800 2.1159 1.8941 2.2250 1.6649 1.4659 1.8795 2.1355 2.1941 2.6360 1.4175 1.8924 2.1921 1.3566 2.4913 1.6286 1.3442 1.9525 1.4232 1.8055 1.4010 2.3734 1.3677 1.3699 1.5248 1.3274 1.3707 1.2542 1.2345 1.1090 1.1792 1.6770 1.0788 1.0525 1.0920 1.0454 1.0460 1.0872 1.0708 1.0557 1.1001 1.0589 1.2166 8.7603 4.6617 9.8784 8.6613 8.2295 1.0383 1.0416 1.0391 1.0389 1.0415 1.0610 1.0998 1.0993 1.0624 1.0968 1.1018 1.0868 1.1015 1.0985 1.1001 1.0994 1.1028 1.0591 1.0961 1.0996 1.0971 1.0924 1.0879 1.0881 1.0874 1.1156 0.0002 0.0004 0.0015 0.0024 0.0026 0.0083 0.0122 0.0093 0.0132 0.0132 0.0135 0.0106 0.0322 0.0391 0.0386 0.0399 0.0261 0.0362 0.0739 0.0512 0.1330 0.1468 0.1880 0.1499 0.2830 0.2159 0.2447 0.2728 0.2427 0.2349 0.2817 0.3458 0.4529 0.4206 0.4253 0.6152 0.5091 0.6930 0.4922 0.9804 0.9976 1.3328 1.1901 1.3415 1.3222 1.4520 1.4783 1.1878 0.7380 1.1241 1.4737 1.1355 0.7419 0.9135 0.7723 1.1146 0.8366 0.9240 1.0396 0.8170 1.0381 0.9484 1.2044 1.2806 1.3157 1.4102 1.3248 1.5744 1.1837 1.0488 1.4156 1.6463 1.7528 2.1400 1.1820 1.6299 1.8991 1.2378 2.3305 1.5661 1.3591 1.9906 1.4654 1.8756 1.4995 2.5845 1.5006 1.5772 1.7787 1.5504 1.6135 1.4831 1.4719 1.3364 1.4447 2.0880 1.3473 1.3225 1.3792 1.3417 1.3442 1.3976 1.3817 1.3666 1.4302 1.3940 1.6168 14.4692 7.8473 16.9807 15.0158 14.2931 5.5066 5.5547 5.5724 5.5871 5.6048 5.7151 5.9972 6.0117 5.8790 6.0857 6.1164 6.0398 6.1325 6.1375 6.1915 6.2517 6.2966 6.0562 6.2716 6.3240 6.3103 6.3159 6.3102 6.4174 6.4478 6.7367 0.2022 0.5948 3.1709 0.9155 1.7676 2.8335 0.9528 0.3076 1.9973 3.9016 2.6638 0.7806 0.4377 3.4330 3.2700 0.7089 2.1396 0.6122 3.0868 1.4905 1.0253 4.1055 10.0703 1.3150 17.6096 2.8741 2.2791 9.6662 5.6132 12.8950 0.7792 6.0308 1.4703 16.1161 2.0705 5.5299 14.8992 3.0251 11.7248 7.2943 2.9400 7.3765 25.0608 72.9903 7.0176 5.5883 35.8492 0.6772 73.6963 17.5490 9.3222 21.6128 113.4426 11.0942 1.5086 25.0419 22.7726 14.4665 119.7769 17.9030 17.3799 50.0161 8.5562 55.7847 3.2325 7.0733 59.8152 32.4024 0.2386 30.5894 344.2243 15.0569 321.1524 370.3690 19.4416 42.6793 81.9614 27.3627 46.3853 5.0128 4.2173 71.0412 24.6338 27.2126 29.9108 59.7651 32.5304 100.6612 65.3639 8.9954 21.3995 14.8024 5.1244 16.3856 2.8116 70.4220 26.2244 0.5263 8.0745 13.2938 14.7323 29.5132 15.1133 3.8161 8.5952 28.9036 5.7761 658.7260 32.6194 349.6987 257.0574 302.1127 48.8041 83.1442 25.3290 80.2671 13.5321 19.3281 21.2193 46.4097 5.1634 3.5717 20.8716 18.0392 73.5561 10.1290 42.4004 27.5726 4.2071 13.6992 36.1331 20.2829 16.2877 11.8945 22.3843 6.1516 10.0043 19.4349 -0.02 -0.01 -0.01 0.00 0.03 -0.05 0.03 -0.08 0.05 -0.02 -0.03 -0.04 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.07 -0.03 -0.01 -0.02 -0.08 -0.02 0.01 0.03 -0.01 0.01 -0.03 -0.02 0.03 0.05 -0.02 -0.02 -0.01 -0.00 0.07 0.03 -0.02 0.03 0.09 0.01 -0.04 -0.02 -0.03 -0.04 0.01 -0.01 -0.07 0.03 0.01 -0.06 0.03 -0.07 -0.04 0.02 -0.01 -0.08 0.07 0.12 0.15 0.03 0.14 0.23 -0.14 -0.00 0.04 -0.03 -0.03 -0.03 0.01 -0.04 -0.07 0.01 -0.03 -0.09 -0.04 -0.03 -0.07 -0.03 -0.01 -0.04 -0.10 0.01 0.01 -0.09 -0.01 -0.03 -0.09 -0.03 -0.02 0.05 -0.03 -0.00 -0.01 0.00 0.10 0.05 0.01 0.07 0.00 -0.00 0.07 0.03 -0.02 0.05 0.11 -0.03 0.02 0.09 -0.04 0.00 0.10 0.04 -0.05 -0.04 -0.01 -0.02 -0.04 -0.14 -0.01 0.07 -0.00 -0.03 0.05 -0.09 -0.07 -0.05 -0.01 -0.16 0.26 -0.11 -0.18 -0.06 0.22 0.26 0.16 0.25 0.39 -0.15 0.05 0.12 -0.27 0.01 -0.07 0.05 0.00 -0.10 0.07 -0.06 0.07 -0.01 0.06 -0.08 0.02 0.01 -0.04 0.03 0.01 -0.09 0.06 0.07 -0.11 0.02 0.11 -0.08 -0.01 -0.03 -0.01 0.03 0.01 -0.09 0.06 -0.09 0.09 -0.03 0.02 -0.04 0.03 -0.13 0.19 -0.10 -0.13 0.11 -0.02 -0.03 -0.02 0.04 0.05 -0.00 -0.01 0.02 0.04 -0.02 -0.03 0.04 0.00 0.10 -0.01 -0.03 0.04 0.09 -0.06 -0.01 0.06 -0.06 0.01 0.05 -0.04 0.01 -0.01 0.01 -0.01 -0.11 0.09 0.03 -0.11 0.05 0.11 -0.16 0.03 0.10 -0.07 -0.01 0.13 -0.13 -0.01 0.10 -0.07 -0.01 0.13 -0.06 -0.03 -0.00 -0.06 0.08 0.04 -0.07 0.04 -0.25 0.23 -0.07 -0.09 0.16 -0.10 -0.10 0.25 -0.20 -0.21 0.16 0.02 -0.10 0.15 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6489176 2.417E-9 3.886E-5 0.4065722 0.430521 -965.2183966 -965.2174524 -965.2983222 -5.365732,-0.3775982,5.7433302,-12.8890731,5.2072989,-3.8641376 C01 [X(C19H26O3)] 1.5543767 2.0615924 0.1442194 -2.7240053 0.3754545 -0.0795728 0.5768388 -0.6468117 -0.1632731 -0.3196833 -0.1736151 -0.5594817 -1.0542258 0.0753884 -0.0707762 0.1534176 -0.9477321 -0.576129 0.001228 -0.5490171 -1.1889256 -1.5092729 -0.7613161 0.2355641 -0.8248705 -1.5985506 0.2164047 0.2855967 0.2490511 -0.5753301 0.8207226 0.019081 0.2129825 -0.2913126 0.1814448 -0.0598763 -0.1731559 -0.0355561 0.2509267 0.1107324 -0.0886099 0.201213 -0.4590999 0.0228197 -0.1446913 0.4045542 0.0175389 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Gaussian 16 15-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.4941,.0636,-.2421;.8426,-1.3508,-1.3837;-4.5394,-2.1782,-.1745;2.5833,-1.0744,1.2563;3.2042,-.2843,.1296;1.7211,-.0802,.4626;2.8666,-.6971,2.6985;2.3901,-2.5654,1.0588;4.1531,.8315,.34;.6938,-.5392,-.4889;5.2428,1.1122,-.3927;-1.6119,-.3089,-1.0952;5.7109,.3209,-1.586;6.1158,2.2944,-.0545;-2.2194,-1.6648,-.7289;-2.7102,.7026,-.8601;-3.8726,.1057,-.521;-3.6751,-1.3507,-.434;-2.4334,2.1534,-1.0299;-5.2006,.7465,-.2282;-5.3421,1.0862,1.2355;-5.5535,2.3116,1.7115;3.3485,-.8687,-.7717;1.4568,.8237,.9977;2.9264,.3815,2.8517;2.0768,-1.0848,3.35;3.8153,-1.1381,3.0227;1.5336,-2.9248,1.6396;2.2291,-2.8308,.014;3.2799,-3.0972,1.4117;3.9301,1.487,1.1781;-1.2702,-.272,-2.1323;5.7527,.9628,-2.4744;5.0813,-.5377,-1.8201;6.7315,-.045,-1.4201;6.1766,2.9874,-.9028;7.1427,1.9716,.157;5.7455,2.8469,.8125;-1.7485,-2.0797,.166;-2.14,-2.4075,-1.5245;-1.726,2.4883,-.2632;-1.9561,2.3382,-1.9986;-3.336,2.7601,-.9539;-5.9878,.0364,-.5073;-5.3331,1.6448,-.8359;-5.252,.2477,1.9238;-5.6463,2.4973,2.777;-5.6449,3.1717,1.053; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin CONF201 octanol 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 1759.3754229449 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 -0.0470586381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.256183 0.000000 4.625475 5.577858 0.000000 3.607007 3.174330 7.348362 0.000000 3.733159 3.000812 7.977649 1.509731 0.000000 2.329014 2.407350 6.633373 1.536822 1.533689 0.000000 4.529896 4.603078 8.080624 1.517359 2.623649 2.586863 0.000000 4.113700 3.136233 7.049022 1.516440 2.594172 2.641884 2.531057 0.000000 4.746007 4.323561 9.213160 2.633661 1.479740 2.600128 3.090941 3.894074 0.000000 1.354707 1.217185 5.492868 2.627281 2.598030 1.473606 3.860781 3.062451 3.812166 0.000000 5.833848 5.139098 10.323067 3.817518 2.525638 3.815186 4.298305 4.875423 1.342833 4.840423 0.000000 1.454573 2.682005 3.593422 4.869771 4.969411 3.686122 5.882078 5.074159 6.049344 2.395101 7.035544 0.000000 6.354087 5.151358 10.644601 4.450640 3.097329 4.502973 5.242509 5.133635 2.529318 5.207227 1.506437 7.366193 0.000000 6.978694 6.546847 11.556478 5.054274 3.893713 5.021895 5.204379 6.224016 2.479532 6.133199 1.508020 8.220494 2.530641 0.000000 2.490183 3.146899 2.439971 5.230259 5.662002 4.411159 6.208934 5.025378 6.926940 3.132287 7.969242 1.530283 8.219959 9.252325 0.000000 2.387765 4.136778 3.480746 5.971424 6.077298 4.690265 6.761898 6.354151 6.968588 3.642371 7.977207 1.511529 8.460962 9.004477 2.421335 0.000000 3.390225 5.009785 2.404384 6.799213 7.117289 5.682508 7.511705 6.989365 8.104246 4.611748 9.171628 2.369004 9.644876 10.235975 2.431198 1.349974 0.000000 3.486500 4.616379 1.224445 6.488491 6.984206 5.615753 7.282371 6.363181 8.163380 4.443913 9.251782 2.404022 9.603036 10.454266 1.518093 2.308407 1.472274 0.000000 2.957819 4.810042 4.891850 6.388426 6.250514 4.947302 7.079229 7.063677 6.856034 4.161925 7.772595 2.596519 8.366414 8.605773 3.836015 1.486658 2.554084 3.765045 0.000000 4.755837 6.500304 2.998995 8.130691 8.475338 7.005028 8.702231 8.381141 9.371309 6.038602 10.451089 3.839863 11.003939 11.423107 3.866860 2.569728 1.503374 2.601489 3.206224 0.000000 5.170357 7.144901 3.645401 8.214642 8.725867 7.200453 8.526620 8.552918 9.540715 6.484402 10.709423 4.614424 11.433135 11.593433 4.601990 3.386107 2.491271 3.391865 3.838183 1.509216 0.000000 5.870958 7.993971 4.974368 8.824927 9.270305 7.758862 8.995801 9.344099 9.914090 7.210927 11.064627 5.502801 11.904795 11.802187 5.734455 4.157697 3.560343 4.641594 4.156366 2.517255 1.331529 0.000000 3.989326 2.624228 8.018124 2.177348 1.083815 2.189453 3.507695 2.673640 2.184916 2.689969 2.766912 5.002286 2.767560 4.263486 5.624666 6.259724 7.290771 7.048155 6.529098 8.717278 9.131082 9.773724 0.000000 2.433281 3.282843 6.807358 2.222327 2.243843 1.083140 2.682016 3.515857 2.775350 2.156331 4.043548 3.883211 5.002640 4.997648 4.763228 4.563955 5.587833 5.754456 4.583910 6.769751 6.808110 7.201895 3.094111 0.000000 4.623020 5.028075 8.452701 2.186839 2.816018 2.715391 1.091048 3.490877 2.831145 4.122101 4.052831 6.053898 5.239312 4.719885 6.594482 6.756591 7.594533 7.574663 6.850773 8.698676 8.454414 8.771220 3.856128 2.406773 0.000000 4.564133 4.899169 7.575742 2.154038 3.504629 3.077735 1.094729 2.745905 4.128250 4.116735 5.371927 5.828146 6.288634 6.270772 5.952419 6.620785 7.196986 6.890087 7.071789 8.313674 8.014012 8.511259 4.318802 3.091910 1.766338 0.000000 5.538398 5.319676 9.005840 2.154528 3.077724 3.472591 1.095265 2.815243 3.345133 4.736468 4.332032 6.862821 5.192561 5.152031 7.125296 7.813216 8.556165 8.252253 8.142654 9.767608 9.591640 10.069452 3.832514 3.675855 1.768713 1.769821 0.000000 4.072199 3.477843 6.382036 2.161587 3.470268 3.084169 2.803614 1.095405 4.760199 3.305605 5.846782 4.920978 6.195866 7.148813 4.613343 6.116925 6.563455 5.823090 6.975025 7.894096 7.970393 8.812069 3.651790 3.803824 3.786803 2.570192 3.211087 0.000000 3.982363 2.463072 6.802554 2.180338 2.729261 2.832941 3.487894 1.089902 4.149737 2.803925 4.979443 4.726934 4.961498 6.432624 4.658454 6.135680 6.792650 6.103384 6.904442 8.249669 8.611567 9.481346 2.391736 3.862645 4.342486 3.768353 3.799149 1.770614 0.000000 5.193110 4.099333 8.031333 2.145002 3.092161 3.526026 2.754437 1.095018 4.164719 4.104098 4.982681 6.163456 5.155491 6.265822 6.072594 7.448545 8.071639 7.404633 8.134558 9.454203 9.584936 10.362152 3.120576 4.343795 3.781445 3.042079 2.592320 1.769507 1.768743 0.000000 4.859675 4.914169 9.327153 2.894945 2.182636 2.801360 2.865808 4.336837 1.087134 4.166314 2.081176 6.253481 3.488844 2.636045 7.168463 6.990187 8.104084 8.275854 6.768506 9.267981 9.281023 9.534282 3.112777 2.567038 2.242807 3.842573 3.210391 5.041764 4.784568 4.635918 0.000000 2.070663 2.487560 4.260771 5.193826 5.013640 3.964615 6.374167 5.370323 6.061521 2.574724 6.881943 1.092572 7.027532 8.090528 2.193199 2.154514 3.083981 3.135432 2.907054 4.484535 5.455921 6.308447 4.851733 4.293471 6.548145 6.474410 7.292889 5.396826 4.837311 6.422191 6.410617 0.000000 6.694310 5.536408 11.003775 5.302257 3.851114 5.095866 6.151742 6.019916 3.239939 5.638328 2.148440 7.599744 1.096819 2.785819 8.573520 8.619390 9.858781 9.919582 8.397356 11.183345 11.699286 12.131404 3.468974 5.525376 6.057459 7.185269 6.195616 7.059655 5.744521 6.139996 4.115568 7.138836 0.000000 5.825471 4.337986 9.897309 3.999071 2.718281 4.087925 5.034684 4.431961 2.720773 4.584992 2.187650 6.736165 1.090187 3.494063 7.467309 7.947761 9.070417 8.902561 8.020997 10.483347 10.982753 11.562417 2.052134 4.788595 5.226260 6.004648 5.041441 5.500290 4.093532 4.498874 3.796634 6.364692 1.769344 0.000000 7.321728 6.032027 11.538387 5.042844 3.860100 5.352539 5.685525 5.598655 3.242598 6.129012 2.147285 8.353805 1.096775 2.777896 9.122451 9.487737 10.643116 10.534361 9.432881 12.017544 12.413820 12.894991 3.541656 5.867088 5.736560 6.745389 5.425615 6.683693 5.485269 5.408080 4.116524 8.036499 1.756515 1.768015 0.000000 7.313240 6.892277 11.918372 5.837142 4.539307 5.579088 6.123848 7.001421 3.207411 6.532203 2.156081 8.459480 2.791750 1.097083 9.600332 9.175909 10.461165 10.774722 8.651217 11.615441 11.868800 12.036908 4.783806 5.529053 5.608111 7.174761 6.164837 7.935659 7.090487 7.125268 3.410077 8.221357 2.597784 3.803649 3.125863 0.000000 7.881661 7.287279 12.401747 5.592421 4.538937 5.804938 5.645041 6.632177 3.204904 6.950557 2.156532 9.132973 2.795230 1.097029 10.082548 9.986216 11.192747 11.331883 9.651060 12.409958 12.562563 12.795532 4.829714 5.861250 5.250407 6.723072 5.380897 7.591718 6.872214 6.495214 3.405668 9.002902 3.142363 3.802060 2.592966 1.757389 0.000000 6.913158 6.817861 11.489388 5.057011 4.090138 4.988612 4.940181 6.372850 2.611721 6.219279 2.171305 8.229767 3.483533 1.092762 9.282861 8.882253 10.089594 10.388509 8.412450 11.194311 11.234530 11.347354 4.696920 4.745615 4.264263 5.946108 4.948826 7.192777 6.726015 6.462976 2.297583 8.223133 3.788623 4.339097 3.784170 1.774247 1.774229 0.000000 2.516659 3.105865 2.813363 4.578578 5.268162 4.015441 5.442746 4.261525 6.582794 2.960846 7.705690 2.178285 8.029637 9.001535 1.093091 3.117540 3.124015 2.145511 4.451747 4.478800 4.907205 6.012500 5.322095 4.403972 5.926570 5.075434 6.324769 3.695670 4.050778 5.279363 6.781691 2.962845 8.514458 7.277887 8.863667 9.467028 9.770681 8.991602 0.000000 3.234187 3.167387 2.762624 5.640922 5.983719 4.926815 6.769442 5.217309 7.319205 3.548743 8.256826 2.206272 8.311774 9.613920 1.091264 3.231035 3.213210 2.159252 4.597030 4.582059 5.484246 6.662872 5.749648 5.453396 7.252451 6.579660 7.599647 4.875981 4.651453 6.202634 7.701806 2.384589 8.634611 7.465296 9.181256 9.932689 10.400669 9.759740 1.765992 0.000000 2.719818 4.753097 5.449781 5.794107 5.669963 4.359618 6.325383 6.650580 6.137774 3.882261 7.104511 2.920513 7.858443 7.846950 4.208183 2.124520 3.217336 4.308852 1.095575 3.886953 4.157963 4.310538 6.105566 3.806674 5.982149 6.346914 7.392824 6.599049 6.634256 7.685175 5.922086 3.364609 7.946500 7.610486 8.904176 7.944133 8.893662 7.557050 4.588166 5.072624 0.000000 3.224375 4.671125 5.513504 6.545723 6.167311 5.042618 7.384739 7.230676 6.712804 4.192888 7.477044 2.818083 7.938721 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12.137165 4.785658 4.670361 4.922848 4.876103 3.827524 0.000000 5.125274 6.885639 3.960157 8.627839 8.805582 7.377161 9.230950 8.997922 9.593269 6.419717 10.598504 4.210848 11.148313 11.493856 4.545286 2.787050 2.145008 3.447220 2.950341 1.092644 2.145418 2.642457 9.038274 7.080820 9.133059 8.937444 10.311420 8.611649 8.828386 10.085679 9.480862 4.675623 11.226904 10.685978 12.196272 11.587913 12.519483 11.264858 5.265413 5.204871 3.748400 3.638180 2.290444 1.767374 0.000000 5.230960 7.116076 3.285674 7.974017 8.660800 7.132072 8.210012 8.189214 9.555338 6.464722 10.782116 4.761757 11.511306 11.718774 4.459952 3.797086 2.810724 3.255877 4.505612 2.209586 1.088556 2.096631 9.081856 6.796854 8.231971 7.584252 9.238172 7.496014 8.312162 9.178454 9.295292 5.707571 11.872606 11.018629 12.444697 12.087571 12.638133 11.355020 4.558612 5.350244 4.715552 5.533378 4.273695 2.548755 3.094241 0.000000 6.448522 8.615390 5.638945 9.099168 9.647639 8.141111 9.092806 9.652287 10.234291 7.751318 11.425277 6.256589 12.359568 12.099783 6.431062 5.007015 4.443343 5.385516 4.993336 3.506469 2.111910 1.085558 10.238585 7.511326 8.830235 8.532604 10.138904 9.068839 9.901796 10.622582 9.761311 7.135857 12.643901 12.059236 13.314923 12.392013 13.065157 11.565206 6.554309 7.406378 4.961036 6.037328 4.396199 4.118235 3.725352 2.438125 0.000000 6.153722 8.275112 5.599157 9.261350 9.544759 8.073427 9.493143 9.872931 10.098726 7.505095 11.174629 5.744041 12.001900 11.845226 6.188761 4.285858 3.875456 5.152020 3.960942 2.778579 2.115238 1.087024 10.026668 7.479917 9.191679 9.111381 10.580548 9.436186 9.955386 10.912318 9.722810 6.414274 12.133670 11.707458 13.024466 11.983606 12.874969 11.397541 6.598881 7.074956 4.190129 4.859441 3.086808 3.518868 2.448824 3.076092 1.851189 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:-.4942,.0677,-.2419;.8435,-1.3186,-1.4163;-4.5385,-2.1771,-.2291;2.5831,-1.1041,1.2303;3.2041,-.2872,.1229;1.7207,-.0917,.4601;2.8657,-.7611,2.6811;2.3907,-2.5901,.9973;4.1523,.8237,.3601;.694,-.5285,-.5025;5.2422,1.1223,-.3653;-1.6115,-.2849,-1.104;5.7111,.3598,-1.577;6.1145,2.2966,.0012;-2.2185,-1.6495,-.7703;-2.7104,.7202,-.8454;-3.8726,.1148,-.521;-3.6745,-1.3432,-.4686;-2.4343,2.1747,-.9805;-5.2011,.7478,-.2135;-5.3433,1.0525,1.2577;-5.5555,2.2662,1.7627;3.349,-.8499,-.792;1.4558,.7991,1.0164;2.9249,.3136,2.8599;2.0759,-1.1645,3.3228;3.8145,-1.2092,2.9951;1.5343,-2.9636,1.569;2.2303,-2.8307,-.0536;3.2807,-3.1297,1.3377;3.9287,1.4591,1.2135;-1.2695,-.2233,-2.1398;5.7529,1.0227,-2.4498;5.082,-.4933,-1.8316;6.7318,-.0094,-1.4194;6.1753,3.0096,-.8304;7.1415,1.9694,.2054;5.7436,2.8281,.881;-1.7477,-2.0853,.1147;-2.1385,-2.373,-1.5833;-1.7273,2.4916,-.2059;-1.9567,2.3827,-1.9444;-3.3372,2.7789,-.8905;-5.9878,.0441,-.5098;-5.3338,1.6602,-.7998;-5.2531,.198,1.9259;-5.6487,2.4265,2.8323;-5.647,3.1416,1.1248; 0.5208803 0.1094829 0.1041885 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= 1.78D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-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 -965.648917564872 -965.648917565 1 9.613139063888e+02 -5.765918565271e+03 2.079626088388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245832818 LenY= 4245393912 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. PT1010.600S 2024-10-15T16:53:02.000 -19.17459 -19.11907 -19.11869 -10.31041 -10.26449 -10.24425 -10.20811 -10.19894 -10.18777 -10.18749 -10.18419 -10.17807 -10.17771 -10.17766 -10.17626 -10.17044 -10.16169 -10.16166 -10.15806 -10.15664 -10.15639 -10.15523 -1.11444 -1.04871 -1.02836 -0.88503 -0.87220 -0.80694 -0.80266 -0.76177 -0.74772 -0.73448 -0.71020 -0.69074 -0.68704 -0.67992 -0.67083 -0.62978 -0.57809 -0.56486 -0.56010 -0.55267 -0.53603 -0.52003 -0.50212 -0.49221 -0.48387 -0.47131 -0.46805 -0.46354 -0.45114 -0.44904 -0.44077 -0.43126 -0.42972 -0.42659 -0.42076 -0.41711 -0.40884 -0.40567 -0.39750 -0.39376 -0.38783 -0.38450 -0.37942 -0.37842 -0.37024 -0.36865 -0.36515 -0.36354 -0.35410 -0.35211 -0.34737 -0.32823 -0.31969 -0.31908 -0.29476 -0.28202 -0.27353 -0.26567 -0.25898 -0.22744 -0.06061 -0.01590 -0.00343 0.00362 0.01148 0.01516 0.01840 0.02105 0.02497 0.02815 0.03488 0.03690 0.04065 0.04452 0.04746 0.04779 0.05349 0.05376 0.05673 0.05988 0.06249 0.06388 0.07082 0.07290 0.07614 0.07786 0.08036 0.08300 0.08664 0.09017 0.09385 0.09490 0.09928 0.10069 0.10554 0.11135 0.11205 0.11379 0.11767 0.12211 0.12617 0.12726 0.13106 0.13395 0.13513 0.13661 0.13925 0.14192 0.14559 0.14839 0.15257 0.15442 0.15945 0.16199 0.16620 0.16949 0.17289 0.17467 0.18010 0.18244 0.18447 0.18703 0.18876 0.19414 0.19535 0.19895 0.19985 0.20116 0.20284 0.20465 0.20999 0.21151 0.21396 0.21638 0.21773 0.21957 0.22253 0.22753 0.22795 0.22947 0.23304 0.23873 0.23930 0.24191 0.24322 0.24649 0.24760 0.24934 0.25181 0.25373 0.25763 0.26336 0.26353 0.26521 0.26967 0.27349 0.27670 0.28038 0.28306 0.28359 0.28826 0.29217 0.29369 0.29595 0.30183 0.30321 0.30643 0.30741 0.31331 0.31780 0.31909 0.32176 0.32411 0.33356 0.33501 0.33896 0.34315 0.34538 0.34829 0.35539 0.35721 0.36399 0.36729 0.37050 0.37675 0.37822 0.38588 0.39139 0.39356 0.40256 0.40555 0.40907 0.42150 0.42286 0.42975 0.43439 0.44176 0.44812 0.45214 0.46388 0.46498 0.47299 0.47583 0.48396 0.49308 0.49884 0.50616 0.50823 0.51666 0.52098 0.52866 0.53581 0.54186 0.54648 0.55096 0.56039 0.56489 0.57087 0.57612 0.58565 0.58892 0.59204 0.59920 0.60314 0.61410 0.61618 0.62048 0.62482 0.62825 0.63096 0.63741 0.64241 0.64627 0.65046 0.65636 0.65986 0.66377 0.66545 0.66965 0.67291 0.67684 0.67911 0.68059 0.68878 0.69315 0.69664 0.69977 0.70168 0.70563 0.70853 0.71193 0.71626 0.71885 0.72059 0.72722 0.73184 0.73457 0.73891 0.74172 0.74268 0.75277 0.75362 0.75514 0.76452 0.76809 0.76986 0.77724 0.78218 0.79355 0.79625 0.80372 0.80840 0.81657 0.82116 0.83243 0.83464 0.83926 0.84399 0.85870 0.86727 0.88148 0.89389 0.90205 0.90480 0.91522 0.93006 0.93089 0.94352 0.95393 0.96891 0.98596 0.99465 0.99992 1.00862 1.01361 1.02737 1.03396 1.04661 1.05021 1.07837 1.08655 1.09390 1.09793 1.10333 1.11090 1.12061 1.13456 1.14863 1.15296 1.16795 1.18012 1.18344 1.19764 1.20999 1.22389 1.23886 1.25265 1.25821 1.27712 1.28111 1.30835 1.31678 1.32361 1.33715 1.34486 1.35730 1.36005 1.37891 1.38577 1.39578 1.40634 1.41481 1.42269 1.42933 1.43566 1.44229 1.45026 1.46063 1.46381 1.46804 1.47184 1.47489 1.47736 1.48172 1.49221 1.49895 1.50418 1.51460 1.52404 1.52935 1.53346 1.54661 1.54808 1.55533 1.56680 1.57727 1.58111 1.58695 1.58813 1.59428 1.59815 1.60490 1.61273 1.62026 1.62786 1.63258 1.64055 1.64742 1.64932 1.65552 1.66298 1.66325 1.67616 1.68516 1.68991 1.69261 1.70167 1.70669 1.71778 1.72044 1.72288 1.72572 1.73566 1.74859 1.75353 1.76033 1.76062 1.76967 1.77375 1.78252 1.78631 1.79731 1.80375 1.81673 1.82885 1.83311 1.84632 1.85231 1.85814 1.86871 1.87784 1.88199 1.89100 1.89521 1.90389 1.91337 1.91810 1.92500 1.95150 1.95866 1.96308 1.97519 1.97677 2.00512 2.00594 2.01910 2.02453 2.04365 2.04714 2.05347 2.06359 2.07784 2.08215 2.09104 2.10355 2.11405 2.12273 2.12975 2.14293 2.14784 2.15256 2.16641 2.17665 2.18023 2.18806 2.19454 2.20354 2.22117 2.22428 2.24648 2.26033 2.27584 2.28912 2.29555 2.31108 2.32335 2.33128 2.34879 2.35481 2.37177 2.38913 2.40188 2.41196 2.42312 2.43680 2.44422 2.44955 2.46766 2.47414 2.48105 2.49135 2.50397 2.51030 2.51424 2.52077 2.53053 2.53806 2.54844 2.55023 2.55364 2.55744 2.56020 2.56176 2.56658 2.57878 2.58427 2.59024 2.59492 2.60802 2.61674 2.62965 2.63666 2.63744 2.65199 2.66314 2.67070 2.67227 2.69301 2.69856 2.71209 2.72341 2.73104 2.73478 2.75195 2.75825 2.76198 2.76915 2.77299 2.78228 2.78771 2.80368 2.83010 2.83625 2.84057 2.85578 2.85973 2.86673 2.87627 2.88308 2.88936 2.89297 2.90001 2.91338 2.92389 2.93265 2.94995 2.95291 2.96541 2.97347 2.98304 2.99925 3.01464 3.05490 3.06678 3.07753 3.08286 3.08980 3.09478 3.11053 3.12592 3.12776 3.13679 3.16788 3.16935 3.19695 3.20883 3.22718 3.23001 3.24272 3.26027 3.28602 3.31159 3.34556 3.35716 3.36140 3.37445 3.45102 3.48577 3.53908 3.54869 3.58589 3.62443 3.65777 3.67118 3.68125 3.70011 3.74313 3.76687 3.76773 3.80062 3.80605 3.82384 3.82813 3.83405 3.83969 3.84343 3.85218 3.85525 3.86457 3.90482 3.92755 3.99774 4.05088 4.08034 4.14906 4.19370 4.22507 4.27330 4.28097 4.31385 4.32123 4.40182 4.40760 4.53754 4.57270 4.59739 5.07354 5.09296 5.11786 5.22303 5.29802 5.40202 5.66261 5.73387 5.89436 23.63615 23.69691 23.75923 23.80740 23.83089 23.86825 23.87881 23.89197 23.91249 23.93937 23.94747 23.97483 23.98621 23.99481 23.99794 24.01624 24.20234 24.24848 24.27712 49.93312 50.02018 50.02729 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 0.116177 -0.318533 -0.412924 0.268593 0.552360 -0.105726 -0.578826 -0.595130 -0.162455 -0.464376 0.132046 -0.350750 -0.773982 -0.643627 -0.197721 0.258430 0.466343 -0.089237 -0.683289 -0.272680 -0.070087 -0.485360 0.166543 0.184665 0.149242 0.161371 0.159166 0.156116 0.159370 0.159786 0.130226 0.229165 0.160785 0.150720 0.161518 0.156157 0.158475 0.148061 0.235037 0.222507 0.195567 0.183085 0.171665 0.189213 0.161076 0.160413 0.154986 0.145840 -0.00000 3.9481 5.2317 0.4925 6.5728 -145.5709 -138.6387 -130.8873 -17.4991 6.5870 -5.3906 -7.2053 -0.2730 7.4783 -17.4991 6.5870 -5.3906 198.8422 28.2188 -0.7610 30.1085 104.6586 -28.0628 -10.6619 3.9939 2.6343 1.8155 -12463.6536 -1899.0372 -1202.1498 -347.2168 -0.7021 -144.1846 -8.2360 -4.8533 -1.9521 -2429.3613 -2133.5197 -497.6729 -44.9240 18.0971 15.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2024-10-15T00:00:00.000 0 Wavefunction Bioallethrin CONF201 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6489176 RMSD=3.999e-09 Dipole=1.5543754,2.0615909,0.1442195 Quadrupole=-5.3657248,-0.3776009,5.7433257,-12.8890636,5.2073005,-3.8641367 PG=C01 [X(C19H26O3)] 0 -0.4940811952 0.0635823988 -0.2421388569 0 0.8425675185 -1.3508163806 -1.3837192634 0 -4.5394106313 -2.178238229 -0.1745127092 0 2.583271244 -1.0743847018 1.2563383104 0 3.2041956616 -0.2843117899 0.1296066647 0 1.7210826177 -0.0801648444 0.4626253383 0 2.8665769655 -0.6971202037 2.6984849602 0 2.390072236 -2.565438805 1.0587960682 0 4.1530661058 0.831480094 0.3400444442 0 0.6937746678 -0.5391801743 -0.4889305489 0 5.2427768006 1.1121890619 -0.3927124811 0 -1.6118609077 -0.3088661864 -1.0951538147 0 5.7109268879 0.3208984412 -1.5860462961 0 6.1157965054 2.2943848014 -0.0545189061 0 -2.2194020431 -1.6647980871 -0.7289459536 0 -2.7101873897 0.7026450254 -0.8601129699 0 -3.8725523522 0.1056797664 -0.521042116 0 -3.6750694011 -1.3506927883 -0.4340273333 0 -2.4333637453 2.1534049752 -1.0298682238 0 -5.2006146997 0.7464674137 -0.2281688279 0 -5.3421192883 1.0861913496 1.2354895891 0 -5.5535009945 2.3116312547 1.7114972373 0 3.3484700805 -0.8686598145 -0.771713366 0 1.4567730659 0.8237310909 0.9976992152 0 2.9264047265 0.3814649223 2.8516516666 0 2.0768004455 -1.0847584647 3.3499618621 0 3.8152859283 -1.1380663399 3.0227122377 0 1.53364884 -2.9247508297 1.6396113675 0 2.2291430572 -2.8308345725 0.0140218442 0 3.2799222002 -3.0971517099 1.4116595303 0 3.9300674316 1.4870080113 1.1781464267 0 -1.2702096878 -0.2720271068 -2.1322801453 0 5.7526853936 0.962826552 -2.4744135583 0 5.0812670615 -0.5377314889 -1.8201193816 0 6.7314513523 -0.0450323111 -1.4200973149 0 6.1766229933 2.9873952237 -0.9028279302 0 7.1427085977 1.9716385763 0.1570460466 0 5.7455131018 2.8469154119 0.8125037412 0 -1.7484735159 -2.0796582395 0.1660202692 0 -2.1400337872 -2.4075120464 -1.5245179136 0 -1.7259787687 2.4883279942 -0.2632414704 0 -1.9561243671 2.3381693841 -1.9986346606 0 -3.3359580167 2.760049742 -0.9539378399 0 -5.9877601821 0.0363735776 -0.5073161214 0 -5.3330537004 1.6447871294 -0.8359129063 0 -5.2520105639 0.2476776736 1.9237689307 0 -5.6462586096 2.4973399302 2.7770223335 0 -5.6448606389 3.1716853124 1.0530278257 Gaussian 16 15-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 scrf=(smd,Solvent=n-Octanol) 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:-.4941,.0636,-.2421;.8426,-1.3508,-1.3837;-4.5394,-2.1782,-.1745;2.5833,-1.0744,1.2563;3.2042,-.2843,.1296;1.7211,-.0802,.4626;2.8666,-.6971,2.6985;2.3901,-2.5654,1.0588;4.1531,.8315,.34;.6938,-.5392,-.4889;5.2428,1.1122,-.3927;-1.6119,-.3089,-1.0952;5.7109,.3209,-1.586;6.1158,2.2944,-.0545;-2.2194,-1.6648,-.7289;-2.7102,.7026,-.8601;-3.8726,.1057,-.521;-3.6751,-1.3507,-.434;-2.4334,2.1534,-1.0299;-5.2006,.7465,-.2282;-5.3421,1.0862,1.2355;-5.5535,2.3116,1.7115;3.3485,-.8687,-.7717;1.4568,.8237,.9977;2.9264,.3815,2.8517;2.0768,-1.0848,3.35;3.8153,-1.1381,3.0227;1.5336,-2.9248,1.6396;2.2291,-2.8308,.014;3.2799,-3.0972,1.4117;3.9301,1.487,1.1781;-1.2702,-.272,-2.1323;5.7527,.9628,-2.4744;5.0813,-.5377,-1.8201;6.7315,-.045,-1.4201;6.1766,2.9874,-.9028;7.1427,1.9716,.157;5.7455,2.8469,.8125;-1.7485,-2.0797,.166;-2.14,-2.4075,-1.5245;-1.726,2.4883,-.2632;-1.9561,2.3382,-1.9986;-3.336,2.7601,-.9539;-5.9878,.0364,-.5073;-5.3331,1.6448,-.8359;-5.252,.2477,1.9238;-5.6463,2.4973,2.777;-5.6449,3.1717,1.053; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF201 octanol 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 1759.3754229449 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 -0.0470586381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.256183 0.000000 4.625475 5.577858 0.000000 3.607007 3.174330 7.348362 0.000000 3.733159 3.000812 7.977649 1.509731 0.000000 2.329014 2.407350 6.633373 1.536822 1.533689 0.000000 4.529896 4.603078 8.080624 1.517359 2.623649 2.586863 0.000000 4.113700 3.136233 7.049022 1.516440 2.594172 2.641884 2.531057 0.000000 4.746007 4.323561 9.213160 2.633661 1.479740 2.600128 3.090941 3.894074 0.000000 1.354707 1.217185 5.492868 2.627281 2.598030 1.473606 3.860781 3.062451 3.812166 0.000000 5.833848 5.139098 10.323067 3.817518 2.525638 3.815186 4.298305 4.875423 1.342833 4.840423 0.000000 1.454573 2.682005 3.593422 4.869771 4.969411 3.686122 5.882078 5.074159 6.049344 2.395101 7.035544 0.000000 6.354087 5.151358 10.644601 4.450640 3.097329 4.502973 5.242509 5.133635 2.529318 5.207227 1.506437 7.366193 0.000000 6.978694 6.546847 11.556478 5.054274 3.893713 5.021895 5.204379 6.224016 2.479532 6.133199 1.508020 8.220494 2.530641 0.000000 2.490183 3.146899 2.439971 5.230259 5.662002 4.411159 6.208934 5.025378 6.926940 3.132287 7.969242 1.530283 8.219959 9.252325 0.000000 2.387765 4.136778 3.480746 5.971424 6.077298 4.690265 6.761898 6.354151 6.968588 3.642371 7.977207 1.511529 8.460962 9.004477 2.421335 0.000000 3.390225 5.009785 2.404384 6.799213 7.117289 5.682508 7.511705 6.989365 8.104246 4.611748 9.171628 2.369004 9.644876 10.235975 2.431198 1.349974 0.000000 3.486500 4.616379 1.224445 6.488491 6.984206 5.615753 7.282371 6.363181 8.163380 4.443913 9.251782 2.404022 9.603036 10.454266 1.518093 2.308407 1.472274 0.000000 2.957819 4.810042 4.891850 6.388426 6.250514 4.947302 7.079229 7.063677 6.856034 4.161925 7.772595 2.596519 8.366414 8.605773 3.836015 1.486658 2.554084 3.765045 0.000000 4.755837 6.500304 2.998995 8.130691 8.475338 7.005028 8.702231 8.381141 9.371309 6.038602 10.451089 3.839863 11.003939 11.423107 3.866860 2.569728 1.503374 2.601489 3.206224 0.000000 5.170357 7.144901 3.645401 8.214642 8.725867 7.200453 8.526620 8.552918 9.540715 6.484402 10.709423 4.614424 11.433135 11.593433 4.601990 3.386107 2.491271 3.391865 3.838183 1.509216 0.000000 5.870958 7.993971 4.974368 8.824927 9.270305 7.758862 8.995801 9.344099 9.914090 7.210927 11.064627 5.502801 11.904795 11.802187 5.734455 4.157697 3.560343 4.641594 4.156366 2.517255 1.331529 0.000000 3.989326 2.624228 8.018124 2.177348 1.083815 2.189453 3.507695 2.673640 2.184916 2.689969 2.766912 5.002286 2.767560 4.263486 5.624666 6.259724 7.290771 7.048155 6.529098 8.717278 9.131082 9.773724 0.000000 2.433281 3.282843 6.807358 2.222327 2.243843 1.083140 2.682016 3.515857 2.775350 2.156331 4.043548 3.883211 5.002640 4.997648 4.763228 4.563955 5.587833 5.754456 4.583910 6.769751 6.808110 7.201895 3.094111 0.000000 4.623020 5.028075 8.452701 2.186839 2.816018 2.715391 1.091048 3.490877 2.831145 4.122101 4.052831 6.053898 5.239312 4.719885 6.594482 6.756591 7.594533 7.574663 6.850773 8.698676 8.454414 8.771220 3.856128 2.406773 0.000000 4.564133 4.899169 7.575742 2.154038 3.504629 3.077735 1.094729 2.745905 4.128250 4.116735 5.371927 5.828146 6.288634 6.270772 5.952419 6.620785 7.196986 6.890087 7.071789 8.313674 8.014012 8.511259 4.318802 3.091910 1.766338 0.000000 5.538398 5.319676 9.005840 2.154528 3.077724 3.472591 1.095265 2.815243 3.345133 4.736468 4.332032 6.862821 5.192561 5.152031 7.125296 7.813216 8.556165 8.252253 8.142654 9.767608 9.591640 10.069452 3.832514 3.675855 1.768713 1.769821 0.000000 4.072199 3.477843 6.382036 2.161587 3.470268 3.084169 2.803614 1.095405 4.760199 3.305605 5.846782 4.920978 6.195866 7.148813 4.613343 6.116925 6.563455 5.823090 6.975025 7.894096 7.970393 8.812069 3.651790 3.803824 3.786803 2.570192 3.211087 0.000000 3.982363 2.463072 6.802554 2.180338 2.729261 2.832941 3.487894 1.089902 4.149737 2.803925 4.979443 4.726934 4.961498 6.432624 4.658454 6.135680 6.792650 6.103384 6.904442 8.249669 8.611567 9.481346 2.391736 3.862645 4.342486 3.768353 3.799149 1.770614 0.000000 5.193110 4.099333 8.031333 2.145002 3.092161 3.526026 2.754437 1.095018 4.164719 4.104098 4.982681 6.163456 5.155491 6.265822 6.072594 7.448545 8.071639 7.404633 8.134558 9.454203 9.584936 10.362152 3.120576 4.343795 3.781445 3.042079 2.592320 1.769507 1.768743 0.000000 4.859675 4.914169 9.327153 2.894945 2.182636 2.801360 2.865808 4.336837 1.087134 4.166314 2.081176 6.253481 3.488844 2.636045 7.168463 6.990187 8.104084 8.275854 6.768506 9.267981 9.281023 9.534282 3.112777 2.567038 2.242807 3.842573 3.210391 5.041764 4.784568 4.635918 0.000000 2.070663 2.487560 4.260771 5.193826 5.013640 3.964615 6.374167 5.370323 6.061521 2.574724 6.881943 1.092572 7.027532 8.090528 2.193199 2.154514 3.083981 3.135432 2.907054 4.484535 5.455921 6.308447 4.851733 4.293471 6.548145 6.474410 7.292889 5.396826 4.837311 6.422191 6.410617 0.000000 6.694310 5.536408 11.003775 5.302257 3.851114 5.095866 6.151742 6.019916 3.239939 5.638328 2.148440 7.599744 1.096819 2.785819 8.573520 8.619390 9.858781 9.919582 8.397356 11.183345 11.699286 12.131404 3.468974 5.525376 6.057459 7.185269 6.195616 7.059655 5.744521 6.139996 4.115568 7.138836 0.000000 5.825471 4.337986 9.897309 3.999071 2.718281 4.087925 5.034684 4.431961 2.720773 4.584992 2.187650 6.736165 1.090187 3.494063 7.467309 7.947761 9.070417 8.902561 8.020997 10.483347 10.982753 11.562417 2.052134 4.788595 5.226260 6.004648 5.041441 5.500290 4.093532 4.498874 3.796634 6.364692 1.769344 0.000000 7.321728 6.032027 11.538387 5.042844 3.860100 5.352539 5.685525 5.598655 3.242598 6.129012 2.147285 8.353805 1.096775 2.777896 9.122451 9.487737 10.643116 10.534361 9.432881 12.017544 12.413820 12.894991 3.541656 5.867088 5.736560 6.745389 5.425615 6.683693 5.485269 5.408080 4.116524 8.036499 1.756515 1.768015 0.000000 7.313240 6.892277 11.918372 5.837142 4.539307 5.579088 6.123848 7.001421 3.207411 6.532203 2.156081 8.459480 2.791750 1.097083 9.600332 9.175909 10.461165 10.774722 8.651217 11.615441 11.868800 12.036908 4.783806 5.529053 5.608111 7.174761 6.164837 7.935659 7.090487 7.125268 3.410077 8.221357 2.597784 3.803649 3.125863 0.000000 7.881661 7.287279 12.401747 5.592421 4.538937 5.804938 5.645041 6.632177 3.204904 6.950557 2.156532 9.132973 2.795230 1.097029 10.082548 9.986216 11.192747 11.331883 9.651060 12.409958 12.562563 12.795532 4.829714 5.861250 5.250407 6.723072 5.380897 7.591718 6.872214 6.495214 3.405668 9.002902 3.142363 3.802060 2.592966 1.757389 0.000000 6.913158 6.817861 11.489388 5.057011 4.090138 4.988612 4.940181 6.372850 2.611721 6.219279 2.171305 8.229767 3.483533 1.092762 9.282861 8.882253 10.089594 10.388509 8.412450 11.194311 11.234530 11.347354 4.696920 4.745615 4.264263 5.946108 4.948826 7.192777 6.726015 6.462976 2.297583 8.223133 3.788623 4.339097 3.784170 1.774247 1.774229 0.000000 2.516659 3.105865 2.813363 4.578578 5.268162 4.015441 5.442746 4.261525 6.582794 2.960846 7.705690 2.178285 8.029637 9.001535 1.093091 3.117540 3.124015 2.145511 4.451747 4.478800 4.907205 6.012500 5.322095 4.403972 5.926570 5.075434 6.324769 3.695670 4.050778 5.279363 6.781691 2.962845 8.514458 7.277887 8.863667 9.467028 9.770681 8.991602 0.000000 3.234187 3.167387 2.762624 5.640922 5.983719 4.926815 6.769442 5.217309 7.319205 3.548743 8.256826 2.206272 8.311774 9.613920 1.091264 3.231035 3.213210 2.159252 4.597030 4.582059 5.484246 6.662872 5.749648 5.453396 7.252451 6.579660 7.599647 4.875981 4.651453 6.202634 7.701806 2.384589 8.634611 7.465296 9.181256 9.932689 10.400669 9.759740 1.765992 0.000000 2.719818 4.753097 5.449781 5.794107 5.669963 4.359618 6.325383 6.650580 6.137774 3.882261 7.104511 2.920513 7.858443 7.846950 4.208183 2.124520 3.217336 4.308852 1.095575 3.886953 4.157963 4.310538 6.105566 3.806674 5.982149 6.346914 7.392824 6.599049 6.634256 7.685175 5.922086 3.364609 7.946500 7.610486 8.904176 7.944133 8.893662 7.557050 4.588166 5.072624 0.000000 3.224375 4.671125 5.513504 6.545723 6.167311 5.042618 7.384739 7.230676 6.712804 4.192888 7.477044 2.818083 7.938721 8.302856 4.207752 2.130677 3.292413 4.360100 1.095629 4.024274 4.846852 5.167872 6.318846 4.787422 7.154933 7.522526 8.402816 7.287913 6.948802 8.281848 6.742675 2.702122 7.844978 7.604443 9.027089 8.231881 9.357888 8.214411 4.924028 4.772850 1.757016 0.000000 3.981690 5.877415 5.142226 7.390905 7.294917 5.970522 7.985215 8.074611 7.840871 5.228757 8.753577 3.522882 9.391227 9.505865 4.569091 2.152512 2.742446 4.157344 1.090165 2.838697 3.408823 3.496158 7.608043 5.525259 7.704373 7.912273 9.063628 7.921902 7.947659 9.147280 7.678642 3.853479 9.388573 9.081592 10.461287 9.515435 10.566851 9.252080 5.215092 5.334744 1.772830 1.781380 0.000000 5.500143 7.024653 2.667017 8.820819 9.219575 7.770497 9.445341 8.911241 10.207182 6.706304 11.282530 4.428684 11.751761 12.320703 4.140486 3.363163 2.116387 2.697751 4.169966 1.096246 2.134559 3.207571 9.383719 7.635842 9.532266 9.009588 10.485234 8.363561 8.718381 9.969523 10.164075 4.999090 11.940094 11.161380 12.752182 12.523465 13.288937 12.137165 4.785658 4.670361 4.922848 4.876103 3.827524 0.000000 5.125274 6.885639 3.960157 8.627839 8.805582 7.377161 9.230950 8.997922 9.593269 6.419717 10.598504 4.210848 11.148313 11.493856 4.545286 2.787050 2.145008 3.447220 2.950341 1.092644 2.145418 2.642457 9.038274 7.080820 9.133059 8.937444 10.311420 8.611649 8.828386 10.085679 9.480862 4.675623 11.226904 10.685978 12.196272 11.587913 12.519483 11.264858 5.265413 5.204871 3.748400 3.638180 2.290444 1.767374 0.000000 5.230960 7.116076 3.285674 7.974017 8.660800 7.132072 8.210012 8.189214 9.555338 6.464722 10.782116 4.761757 11.511306 11.718774 4.459952 3.797086 2.810724 3.255877 4.505612 2.209586 1.088556 2.096631 9.081856 6.796854 8.231971 7.584252 9.238172 7.496014 8.312162 9.178454 9.295292 5.707571 11.872606 11.018629 12.444697 12.087571 12.638133 11.355020 4.558612 5.350244 4.715552 5.533378 4.273695 2.548755 3.094241 0.000000 6.448522 8.615390 5.638945 9.099168 9.647639 8.141111 9.092806 9.652287 10.234291 7.751318 11.425277 6.256589 12.359568 12.099783 6.431062 5.007015 4.443343 5.385516 4.993336 3.506469 2.111910 1.085558 10.238585 7.511326 8.830235 8.532604 10.138904 9.068839 9.901796 10.622582 9.761311 7.135857 12.643901 12.059236 13.314923 12.392013 13.065157 11.565206 6.554309 7.406378 4.961036 6.037328 4.396199 4.118235 3.725352 2.438125 0.000000 6.153722 8.275112 5.599157 9.261350 9.544759 8.073427 9.493143 9.872931 10.098726 7.505095 11.174629 5.744041 12.001900 11.845226 6.188761 4.285858 3.875456 5.152020 3.960942 2.778579 2.115238 1.087024 10.026668 7.479917 9.191679 9.111381 10.580548 9.436186 9.955386 10.912318 9.722810 6.414274 12.133670 11.707458 13.024466 11.983606 12.874969 11.397541 6.598881 7.074956 4.190129 4.859441 3.086808 3.518868 2.448824 3.076092 1.851189 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:-.4942,.0677,-.2419;.8435,-1.3186,-1.4163;-4.5385,-2.1771,-.2291;2.5831,-1.1041,1.2303;3.2041,-.2872,.1229;1.7207,-.0917,.4601;2.8657,-.7611,2.6811;2.3907,-2.5901,.9973;4.1523,.8237,.3601;.694,-.5285,-.5025;5.2422,1.1223,-.3653;-1.6115,-.2849,-1.104;5.7111,.3598,-1.577;6.1145,2.2966,.0012;-2.2185,-1.6495,-.7703;-2.7104,.7202,-.8454;-3.8726,.1148,-.521;-3.6745,-1.3432,-.4686;-2.4343,2.1747,-.9805;-5.2011,.7478,-.2135;-5.3433,1.0525,1.2577;-5.5555,2.2662,1.7627;3.349,-.8499,-.792;1.4558,.7991,1.0164;2.9249,.3136,2.8599;2.0759,-1.1645,3.3228;3.8145,-1.2092,2.9951;1.5343,-2.9636,1.569;2.2303,-2.8307,-.0536;3.2807,-3.1297,1.3377;3.9287,1.4591,1.2135;-1.2695,-.2233,-2.1398;5.7529,1.0227,-2.4498;5.082,-.4933,-1.8316;6.7318,-.0094,-1.4194;6.1753,3.0096,-.8304;7.1415,1.9694,.2054;5.7436,2.8281,.881;-1.7477,-2.0853,.1147;-2.1385,-2.373,-1.5833;-1.7273,2.4916,-.2059;-1.9567,2.3827,-1.9444;-3.3372,2.7789,-.8905;-5.9878,.0441,-.5098;-5.3338,1.6602,-.7998;-5.2531,.198,1.9259;-5.6487,2.4265,2.8323;-5.647,3.1416,1.1248; 0.5208803 0.1094829 0.1041885 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= 1.78D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.50D-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 -965.648917564870 -965.648917565 1 9.613139063887e+02 -5.765918565271e+03 2.079626088388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245832818 LenY= 4245393912 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0054 309.54 0.0008 0.000 79 83 -0.10174 80 83 -0.41016 81 83 0.54855 -965.501722249 2 Singlet-A 4.1550 298.40 0.0195 0.000 82 83 0.70659 3 Singlet-A 4.8388 256.23 0.0231 0.000 79 83 0.38043 80 83 0.43272 81 83 0.40397 4 Singlet-A 5.0485 245.59 0.1920 0.000 82 84 0.69499 5 Singlet-A 5.3026 233.82 0.3169 0.000 77 83 -0.12823 79 83 0.56048 80 83 -0.35189 81 83 -0.14440 6 Singlet-A 5.4798 226.26 0.0220 0.000 78 83 0.68248 79 83 -0.10827 7 Singlet-A 5.5911 221.75 0.0201 0.000 82 86 0.58134 82 87 -0.37458 8 Singlet-A 5.7336 216.24 0.0440 0.000 77 83 0.53698 77 84 0.31173 78 84 -0.13173 79 84 -0.10742 80 84 0.21854 9 Singlet-A 5.7752 214.68 0.0302 0.000 77 83 0.42239 77 84 -0.37748 78 84 0.18865 79 84 0.14552 80 84 -0.30017 10 Singlet-A 5.7854 214.31 0.0082 0.000 82 85 0.69984 PT39551.400S 2024-10-15T17:20:46.000 -19.17459 -19.11907 -19.11869 -10.31041 -10.26449 -10.24425 -10.20811 -10.19894 -10.18777 -10.18749 -10.18419 -10.17807 -10.17771 -10.17766 -10.17626 -10.17044 -10.16169 -10.16166 -10.15806 -10.15664 -10.15639 -10.15523 -1.11444 -1.04871 -1.02836 -0.88503 -0.87220 -0.80694 -0.80266 -0.76177 -0.74772 -0.73448 -0.71020 -0.69074 -0.68704 -0.67992 -0.67083 -0.62978 -0.57809 -0.56486 -0.56010 -0.55267 -0.53603 -0.52003 -0.50212 -0.49221 -0.48387 -0.47131 -0.46805 -0.46354 -0.45114 -0.44904 -0.44077 -0.43126 -0.42972 -0.42659 -0.42076 -0.41711 -0.40884 -0.40567 -0.39750 -0.39376 -0.38783 -0.38450 -0.37942 -0.37842 -0.37024 -0.36865 -0.36515 -0.36354 -0.35410 -0.35211 -0.34737 -0.32823 -0.31969 -0.31908 -0.29476 -0.28202 -0.27353 -0.26567 -0.25898 -0.22744 -0.06061 -0.01590 -0.00343 0.00362 0.01148 0.01516 0.01840 0.02105 0.02497 0.02815 0.03488 0.03690 0.04065 0.04452 0.04746 0.04779 0.05349 0.05376 0.05673 0.05988 0.06249 0.06388 0.07082 0.07290 0.07614 0.07786 0.08036 0.08300 0.08664 0.09017 0.09385 0.09490 0.09928 0.10069 0.10554 0.11135 0.11205 0.11379 0.11767 0.12211 0.12617 0.12726 0.13106 0.13395 0.13513 0.13661 0.13925 0.14192 0.14559 0.14839 0.15257 0.15442 0.15945 0.16199 0.16620 0.16949 0.17289 0.17467 0.18010 0.18244 0.18447 0.18703 0.18876 0.19414 0.19535 0.19895 0.19985 0.20116 0.20284 0.20465 0.20999 0.21151 0.21396 0.21638 0.21773 0.21957 0.22253 0.22753 0.22795 0.22947 0.23304 0.23873 0.23930 0.24191 0.24322 0.24649 0.24760 0.24934 0.25181 0.25373 0.25763 0.26336 0.26353 0.26521 0.26967 0.27349 0.27670 0.28038 0.28306 0.28359 0.28826 0.29217 0.29369 0.29595 0.30183 0.30321 0.30643 0.30741 0.31331 0.31780 0.31909 0.32176 0.32411 0.33356 0.33501 0.33896 0.34315 0.34538 0.34829 0.35539 0.35721 0.36399 0.36729 0.37050 0.37675 0.37822 0.38588 0.39139 0.39356 0.40256 0.40555 0.40907 0.42150 0.42286 0.42975 0.43439 0.44176 0.44812 0.45214 0.46388 0.46498 0.47299 0.47583 0.48396 0.49308 0.49884 0.50616 0.50823 0.51666 0.52098 0.52866 0.53581 0.54186 0.54648 0.55096 0.56039 0.56489 0.57087 0.57612 0.58565 0.58892 0.59204 0.59920 0.60314 0.61410 0.61618 0.62048 0.62482 0.62825 0.63096 0.63741 0.64241 0.64627 0.65046 0.65636 0.65986 0.66377 0.66545 0.66965 0.67291 0.67684 0.67911 0.68059 0.68878 0.69315 0.69664 0.69977 0.70168 0.70563 0.70853 0.71193 0.71626 0.71885 0.72059 0.72722 0.73184 0.73457 0.73891 0.74172 0.74268 0.75277 0.75362 0.75514 0.76452 0.76809 0.76986 0.77724 0.78218 0.79355 0.79625 0.80372 0.80840 0.81657 0.82116 0.83243 0.83464 0.83926 0.84399 0.85870 0.86727 0.88148 0.89389 0.90205 0.90480 0.91522 0.93006 0.93089 0.94352 0.95393 0.96891 0.98596 0.99465 0.99992 1.00862 1.01361 1.02737 1.03396 1.04661 1.05021 1.07837 1.08655 1.09390 1.09793 1.10333 1.11090 1.12061 1.13456 1.14863 1.15296 1.16795 1.18012 1.18344 1.19764 1.20999 1.22389 1.23886 1.25265 1.25821 1.27712 1.28111 1.30835 1.31678 1.32361 1.33715 1.34486 1.35730 1.36005 1.37891 1.38577 1.39578 1.40634 1.41481 1.42269 1.42933 1.43566 1.44229 1.45026 1.46063 1.46381 1.46804 1.47184 1.47489 1.47736 1.48172 1.49221 1.49895 1.50418 1.51460 1.52404 1.52935 1.53346 1.54661 1.54808 1.55533 1.56680 1.57727 1.58111 1.58695 1.58813 1.59428 1.59815 1.60490 1.61273 1.62026 1.62786 1.63258 1.64055 1.64742 1.64932 1.65552 1.66298 1.66325 1.67616 1.68516 1.68991 1.69261 1.70167 1.70669 1.71778 1.72044 1.72288 1.72572 1.73566 1.74859 1.75353 1.76033 1.76062 1.76967 1.77375 1.78252 1.78631 1.79731 1.80375 1.81673 1.82885 1.83311 1.84632 1.85231 1.85814 1.86871 1.87784 1.88199 1.89100 1.89521 1.90389 1.91337 1.91810 1.92500 1.95150 1.95866 1.96308 1.97519 1.97677 2.00512 2.00594 2.01910 2.02453 2.04365 2.04714 2.05347 2.06359 2.07784 2.08215 2.09104 2.10355 2.11405 2.12273 2.12975 2.14293 2.14784 2.15256 2.16641 2.17665 2.18023 2.18806 2.19454 2.20354 2.22117 2.22428 2.24648 2.26033 2.27584 2.28912 2.29555 2.31108 2.32335 2.33128 2.34879 2.35481 2.37177 2.38913 2.40188 2.41196 2.42312 2.43680 2.44422 2.44955 2.46766 2.47414 2.48105 2.49135 2.50397 2.51030 2.51424 2.52077 2.53053 2.53806 2.54844 2.55023 2.55364 2.55744 2.56020 2.56176 2.56658 2.57878 2.58427 2.59024 2.59492 2.60802 2.61674 2.62965 2.63666 2.63744 2.65199 2.66314 2.67070 2.67227 2.69301 2.69856 2.71209 2.72341 2.73104 2.73478 2.75195 2.75825 2.76198 2.76915 2.77299 2.78228 2.78771 2.80368 2.83010 2.83625 2.84057 2.85578 2.85973 2.86673 2.87627 2.88308 2.88936 2.89297 2.90001 2.91338 2.92389 2.93265 2.94995 2.95291 2.96541 2.97347 2.98304 2.99925 3.01464 3.05490 3.06678 3.07753 3.08286 3.08980 3.09478 3.11053 3.12592 3.12776 3.13679 3.16788 3.16935 3.19695 3.20883 3.22718 3.23001 3.24272 3.26027 3.28602 3.31159 3.34556 3.35716 3.36140 3.37445 3.45102 3.48577 3.53908 3.54869 3.58589 3.62443 3.65777 3.67118 3.68125 3.70011 3.74313 3.76687 3.76773 3.80062 3.80605 3.82384 3.82813 3.83405 3.83969 3.84343 3.85218 3.85525 3.86457 3.90482 3.92755 3.99774 4.05088 4.08034 4.14906 4.19370 4.22507 4.27330 4.28097 4.31385 4.32123 4.40182 4.40760 4.53754 4.57270 4.59739 5.07354 5.09296 5.11786 5.22303 5.29802 5.40202 5.66261 5.73387 5.89436 23.63615 23.69691 23.75923 23.80740 23.83089 23.86825 23.87881 23.89197 23.91249 23.93937 23.94747 23.97483 23.98621 23.99481 23.99794 24.01624 24.20234 24.24848 24.27712 49.93312 50.02018 50.02729 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 0.116177 -0.318533 -0.412924 0.268593 0.552360 -0.105726 -0.578826 -0.595130 -0.162455 -0.464376 0.132046 -0.350750 -0.773982 -0.643627 -0.197721 0.258430 0.466343 -0.089237 -0.683289 -0.272680 -0.070087 -0.485360 0.166543 0.184665 0.149242 0.161371 0.159166 0.156116 0.159370 0.159786 0.130226 0.229165 0.160785 0.150720 0.161518 0.156157 0.158475 0.148061 0.235037 0.222507 0.195567 0.183085 0.171665 0.189213 0.161076 0.160413 0.154986 0.145840 -0.00000 3.9481 5.2317 0.4925 6.5728 -145.5709 -138.6387 -130.8873 -17.4991 6.5870 -5.3906 -7.2053 -0.2730 7.4783 -17.4991 6.5870 -5.3906 198.8422 28.2188 -0.7610 30.1085 104.6586 -28.0628 -10.6619 3.9939 2.6343 1.8155 -12463.6536 -1899.0372 -1202.1498 -347.2168 -0.7021 -144.1846 -8.2360 -4.8533 -1.9521 -2429.3613 -2133.5197 -497.6729 -44.9240 18.0971 15.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2024-10-15T00:00:00.000 0 Electronic spectrum Bioallethrin CONF201 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6489176 RMSD=3.924e-09 PG=C01 [X(C19H26O3)] 0 -0.4940811952 0.0635823988 -0.2421388569 0 0.8425675185 -1.3508163806 -1.3837192634 0 -4.5394106313 -2.178238229 -0.1745127092 0 2.583271244 -1.0743847018 1.2563383104 0 3.2041956616 -0.2843117899 0.1296066647 0 1.7210826177 -0.0801648444 0.4626253383 0 2.8665769655 -0.6971202037 2.6984849602 0 2.390072236 -2.565438805 1.0587960682 0 4.1530661058 0.831480094 0.3400444442 0 0.6937746678 -0.5391801743 -0.4889305489 0 5.2427768006 1.1121890619 -0.3927124811 0 -1.6118609077 -0.3088661864 -1.0951538147 0 5.7109268879 0.3208984412 -1.5860462961 0 6.1157965054 2.2943848014 -0.0545189061 0 -2.2194020431 -1.6647980871 -0.7289459536 0 -2.7101873897 0.7026450254 -0.8601129699 0 -3.8725523522 0.1056797664 -0.521042116 0 -3.6750694011 -1.3506927883 -0.4340273333 0 -2.4333637453 2.1534049752 -1.0298682238 0 -5.2006146997 0.7464674137 -0.2281688279 0 -5.3421192883 1.0861913496 1.2354895891 0 -5.5535009945 2.3116312547 1.7114972373 0 3.3484700805 -0.8686598145 -0.771713366 0 1.4567730659 0.8237310909 0.9976992152 0 2.9264047265 0.3814649223 2.8516516666 0 2.0768004455 -1.0847584647 3.3499618621 0 3.8152859283 -1.1380663399 3.0227122377 0 1.53364884 -2.9247508297 1.6396113675 0 2.2291430572 -2.8308345725 0.0140218442 0 3.2799222002 -3.0971517099 1.4116595303 0 3.9300674316 1.4870080113 1.1781464267 0 -1.2702096878 -0.2720271068 -2.1322801453 0 5.7526853936 0.962826552 -2.4744135583 0 5.0812670615 -0.5377314889 -1.8201193816 0 6.7314513523 -0.0450323111 -1.4200973149 0 6.1766229933 2.9873952237 -0.9028279302 0 7.1427085977 1.9716385763 0.1570460466 0 5.7455131018 2.8469154119 0.8125037412 0 -1.7484735159 -2.0796582395 0.1660202692 0 -2.1400337872 -2.4075120464 -1.5245179136 0 -1.7259787687 2.4883279942 -0.2632414704 0 -1.9561243671 2.3381693841 -1.9986346606 0 -3.3359580167 2.760049742 -0.9539378399 0 -5.9877601821 0.0363735776 -0.5073161214 0 -5.3330537004 1.6447871294 -0.8359129063 0 -5.2520105639 0.2476776736 1.9237689307 0 -5.6462586096 2.4973399302 2.7770223335 0 -5.6448606389 3.1716853124 1.0530278257 Gaussian 16 15-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 scrf=(smd,Solvent=n-Octanol) 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:-.4941,.0636,-.2421;.8426,-1.3508,-1.3837;-4.5394,-2.1782,-.1745;2.5833,-1.0744,1.2563;3.2042,-.2843,.1296;1.7211,-.0802,.4626;2.8666,-.6971,2.6985;2.3901,-2.5654,1.0588;4.1531,.8315,.34;.6938,-.5392,-.4889;5.2428,1.1122,-.3927;-1.6119,-.3089,-1.0952;5.7109,.3209,-1.586;6.1158,2.2944,-.0545;-2.2194,-1.6648,-.7289;-2.7102,.7026,-.8601;-3.8726,.1057,-.521;-3.6751,-1.3507,-.434;-2.4334,2.1534,-1.0299;-5.2006,.7465,-.2282;-5.3421,1.0862,1.2355;-5.5535,2.3116,1.7115;3.3485,-.8687,-.7717;1.4568,.8237,.9977;2.9264,.3815,2.8517;2.0768,-1.0848,3.35;3.8153,-1.1381,3.0227;1.5336,-2.9248,1.6396;2.2291,-2.8308,.014;3.2799,-3.0972,1.4117;3.9301,1.487,1.1781;-1.2702,-.272,-2.1323;5.7527,.9628,-2.4744;5.0813,-.5377,-1.8201;6.7315,-.045,-1.4201;6.1766,2.9874,-.9028;7.1427,1.9716,.157;5.7455,2.8469,.8125;-1.7485,-2.0797,.166;-2.14,-2.4075,-1.5245;-1.726,2.4883,-.2632;-1.9561,2.3382,-1.9986;-3.336,2.7601,-.9539;-5.9878,.0364,-.5073;-5.3331,1.6448,-.8359;-5.252,.2477,1.9238;-5.6463,2.4973,2.777;-5.6449,3.1717,1.053; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin CONF201 octanol 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 1759.3754229449 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 -0.0470586381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.256183 0.000000 4.625475 5.577858 0.000000 3.607007 3.174330 7.348362 0.000000 3.733159 3.000812 7.977649 1.509731 0.000000 2.329014 2.407350 6.633373 1.536822 1.533689 0.000000 4.529896 4.603078 8.080624 1.517359 2.623649 2.586863 0.000000 4.113700 3.136233 7.049022 1.516440 2.594172 2.641884 2.531057 0.000000 4.746007 4.323561 9.213160 2.633661 1.479740 2.600128 3.090941 3.894074 0.000000 1.354707 1.217185 5.492868 2.627281 2.598030 1.473606 3.860781 3.062451 3.812166 0.000000 5.833848 5.139098 10.323067 3.817518 2.525638 3.815186 4.298305 4.875423 1.342833 4.840423 0.000000 1.454573 2.682005 3.593422 4.869771 4.969411 3.686122 5.882078 5.074159 6.049344 2.395101 7.035544 0.000000 6.354087 5.151358 10.644601 4.450640 3.097329 4.502973 5.242509 5.133635 2.529318 5.207227 1.506437 7.366193 0.000000 6.978694 6.546847 11.556478 5.054274 3.893713 5.021895 5.204379 6.224016 2.479532 6.133199 1.508020 8.220494 2.530641 0.000000 2.490183 3.146899 2.439971 5.230259 5.662002 4.411159 6.208934 5.025378 6.926940 3.132287 7.969242 1.530283 8.219959 9.252325 0.000000 2.387765 4.136778 3.480746 5.971424 6.077298 4.690265 6.761898 6.354151 6.968588 3.642371 7.977207 1.511529 8.460962 9.004477 2.421335 0.000000 3.390225 5.009785 2.404384 6.799213 7.117289 5.682508 7.511705 6.989365 8.104246 4.611748 9.171628 2.369004 9.644876 10.235975 2.431198 1.349974 0.000000 3.486500 4.616379 1.224445 6.488491 6.984206 5.615753 7.282371 6.363181 8.163380 4.443913 9.251782 2.404022 9.603036 10.454266 1.518093 2.308407 1.472274 0.000000 2.957819 4.810042 4.891850 6.388426 6.250514 4.947302 7.079229 7.063677 6.856034 4.161925 7.772595 2.596519 8.366414 8.605773 3.836015 1.486658 2.554084 3.765045 0.000000 4.755837 6.500304 2.998995 8.130691 8.475338 7.005028 8.702231 8.381141 9.371309 6.038602 10.451089 3.839863 11.003939 11.423107 3.866860 2.569728 1.503374 2.601489 3.206224 0.000000 5.170357 7.144901 3.645401 8.214642 8.725867 7.200453 8.526620 8.552918 9.540715 6.484402 10.709423 4.614424 11.433135 11.593433 4.601990 3.386107 2.491271 3.391865 3.838183 1.509216 0.000000 5.870958 7.993971 4.974368 8.824927 9.270305 7.758862 8.995801 9.344099 9.914090 7.210927 11.064627 5.502801 11.904795 11.802187 5.734455 4.157697 3.560343 4.641594 4.156366 2.517255 1.331529 0.000000 3.989326 2.624228 8.018124 2.177348 1.083815 2.189453 3.507695 2.673640 2.184916 2.689969 2.766912 5.002286 2.767560 4.263486 5.624666 6.259724 7.290771 7.048155 6.529098 8.717278 9.131082 9.773724 0.000000 2.433281 3.282843 6.807358 2.222327 2.243843 1.083140 2.682016 3.515857 2.775350 2.156331 4.043548 3.883211 5.002640 4.997648 4.763228 4.563955 5.587833 5.754456 4.583910 6.769751 6.808110 7.201895 3.094111 0.000000 4.623020 5.028075 8.452701 2.186839 2.816018 2.715391 1.091048 3.490877 2.831145 4.122101 4.052831 6.053898 5.239312 4.719885 6.594482 6.756591 7.594533 7.574663 6.850773 8.698676 8.454414 8.771220 3.856128 2.406773 0.000000 4.564133 4.899169 7.575742 2.154038 3.504629 3.077735 1.094729 2.745905 4.128250 4.116735 5.371927 5.828146 6.288634 6.270772 5.952419 6.620785 7.196986 6.890087 7.071789 8.313674 8.014012 8.511259 4.318802 3.091910 1.766338 0.000000 5.538398 5.319676 9.005840 2.154528 3.077724 3.472591 1.095265 2.815243 3.345133 4.736468 4.332032 6.862821 5.192561 5.152031 7.125296 7.813216 8.556165 8.252253 8.142654 9.767608 9.591640 10.069452 3.832514 3.675855 1.768713 1.769821 0.000000 4.072199 3.477843 6.382036 2.161587 3.470268 3.084169 2.803614 1.095405 4.760199 3.305605 5.846782 4.920978 6.195866 7.148813 4.613343 6.116925 6.563455 5.823090 6.975025 7.894096 7.970393 8.812069 3.651790 3.803824 3.786803 2.570192 3.211087 0.000000 3.982363 2.463072 6.802554 2.180338 2.729261 2.832941 3.487894 1.089902 4.149737 2.803925 4.979443 4.726934 4.961498 6.432624 4.658454 6.135680 6.792650 6.103384 6.904442 8.249669 8.611567 9.481346 2.391736 3.862645 4.342486 3.768353 3.799149 1.770614 0.000000 5.193110 4.099333 8.031333 2.145002 3.092161 3.526026 2.754437 1.095018 4.164719 4.104098 4.982681 6.163456 5.155491 6.265822 6.072594 7.448545 8.071639 7.404633 8.134558 9.454203 9.584936 10.362152 3.120576 4.343795 3.781445 3.042079 2.592320 1.769507 1.768743 0.000000 4.859675 4.914169 9.327153 2.894945 2.182636 2.801360 2.865808 4.336837 1.087134 4.166314 2.081176 6.253481 3.488844 2.636045 7.168463 6.990187 8.104084 8.275854 6.768506 9.267981 9.281023 9.534282 3.112777 2.567038 2.242807 3.842573 3.210391 5.041764 4.784568 4.635918 0.000000 2.070663 2.487560 4.260771 5.193826 5.013640 3.964615 6.374167 5.370323 6.061521 2.574724 6.881943 1.092572 7.027532 8.090528 2.193199 2.154514 3.083981 3.135432 2.907054 4.484535 5.455921 6.308447 4.851733 4.293471 6.548145 6.474410 7.292889 5.396826 4.837311 6.422191 6.410617 0.000000 6.694310 5.536408 11.003775 5.302257 3.851114 5.095866 6.151742 6.019916 3.239939 5.638328 2.148440 7.599744 1.096819 2.785819 8.573520 8.619390 9.858781 9.919582 8.397356 11.183345 11.699286 12.131404 3.468974 5.525376 6.057459 7.185269 6.195616 7.059655 5.744521 6.139996 4.115568 7.138836 0.000000 5.825471 4.337986 9.897309 3.999071 2.718281 4.087925 5.034684 4.431961 2.720773 4.584992 2.187650 6.736165 1.090187 3.494063 7.467309 7.947761 9.070417 8.902561 8.020997 10.483347 10.982753 11.562417 2.052134 4.788595 5.226260 6.004648 5.041441 5.500290 4.093532 4.498874 3.796634 6.364692 1.769344 0.000000 7.321728 6.032027 11.538387 5.042844 3.860100 5.352539 5.685525 5.598655 3.242598 6.129012 2.147285 8.353805 1.096775 2.777896 9.122451 9.487737 10.643116 10.534361 9.432881 12.017544 12.413820 12.894991 3.541656 5.867088 5.736560 6.745389 5.425615 6.683693 5.485269 5.408080 4.116524 8.036499 1.756515 1.768015 0.000000 7.313240 6.892277 11.918372 5.837142 4.539307 5.579088 6.123848 7.001421 3.207411 6.532203 2.156081 8.459480 2.791750 1.097083 9.600332 9.175909 10.461165 10.774722 8.651217 11.615441 11.868800 12.036908 4.783806 5.529053 5.608111 7.174761 6.164837 7.935659 7.090487 7.125268 3.410077 8.221357 2.597784 3.803649 3.125863 0.000000 7.881661 7.287279 12.401747 5.592421 4.538937 5.804938 5.645041 6.632177 3.204904 6.950557 2.156532 9.132973 2.795230 1.097029 10.082548 9.986216 11.192747 11.331883 9.651060 12.409958 12.562563 12.795532 4.829714 5.861250 5.250407 6.723072 5.380897 7.591718 6.872214 6.495214 3.405668 9.002902 3.142363 3.802060 2.592966 1.757389 0.000000 6.913158 6.817861 11.489388 5.057011 4.090138 4.988612 4.940181 6.372850 2.611721 6.219279 2.171305 8.229767 3.483533 1.092762 9.282861 8.882253 10.089594 10.388509 8.412450 11.194311 11.234530 11.347354 4.696920 4.745615 4.264263 5.946108 4.948826 7.192777 6.726015 6.462976 2.297583 8.223133 3.788623 4.339097 3.784170 1.774247 1.774229 0.000000 2.516659 3.105865 2.813363 4.578578 5.268162 4.015441 5.442746 4.261525 6.582794 2.960846 7.705690 2.178285 8.029637 9.001535 1.093091 3.117540 3.124015 2.145511 4.451747 4.478800 4.907205 6.012500 5.322095 4.403972 5.926570 5.075434 6.324769 3.695670 4.050778 5.279363 6.781691 2.962845 8.514458 7.277887 8.863667 9.467028 9.770681 8.991602 0.000000 3.234187 3.167387 2.762624 5.640922 5.983719 4.926815 6.769442 5.217309 7.319205 3.548743 8.256826 2.206272 8.311774 9.613920 1.091264 3.231035 3.213210 2.159252 4.597030 4.582059 5.484246 6.662872 5.749648 5.453396 7.252451 6.579660 7.599647 4.875981 4.651453 6.202634 7.701806 2.384589 8.634611 7.465296 9.181256 9.932689 10.400669 9.759740 1.765992 0.000000 2.719818 4.753097 5.449781 5.794107 5.669963 4.359618 6.325383 6.650580 6.137774 3.882261 7.104511 2.920513 7.858443 7.846950 4.208183 2.124520 3.217336 4.308852 1.095575 3.886953 4.157963 4.310538 6.105566 3.806674 5.982149 6.346914 7.392824 6.599049 6.634256 7.685175 5.922086 3.364609 7.946500 7.610486 8.904176 7.944133 8.893662 7.557050 4.588166 5.072624 0.000000 3.224375 4.671125 5.513504 6.545723 6.167311 5.042618 7.384739 7.230676 6.712804 4.192888 7.477044 2.818083 7.938721 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12.137165 4.785658 4.670361 4.922848 4.876103 3.827524 0.000000 5.125274 6.885639 3.960157 8.627839 8.805582 7.377161 9.230950 8.997922 9.593269 6.419717 10.598504 4.210848 11.148313 11.493856 4.545286 2.787050 2.145008 3.447220 2.950341 1.092644 2.145418 2.642457 9.038274 7.080820 9.133059 8.937444 10.311420 8.611649 8.828386 10.085679 9.480862 4.675623 11.226904 10.685978 12.196272 11.587913 12.519483 11.264858 5.265413 5.204871 3.748400 3.638180 2.290444 1.767374 0.000000 5.230960 7.116076 3.285674 7.974017 8.660800 7.132072 8.210012 8.189214 9.555338 6.464722 10.782116 4.761757 11.511306 11.718774 4.459952 3.797086 2.810724 3.255877 4.505612 2.209586 1.088556 2.096631 9.081856 6.796854 8.231971 7.584252 9.238172 7.496014 8.312162 9.178454 9.295292 5.707571 11.872606 11.018629 12.444697 12.087571 12.638133 11.355020 4.558612 5.350244 4.715552 5.533378 4.273695 2.548755 3.094241 0.000000 6.448522 8.615390 5.638945 9.099168 9.647639 8.141111 9.092806 9.652287 10.234291 7.751318 11.425277 6.256589 12.359568 12.099783 6.431062 5.007015 4.443343 5.385516 4.993336 3.506469 2.111910 1.085558 10.238585 7.511326 8.830235 8.532604 10.138904 9.068839 9.901796 10.622582 9.761311 7.135857 12.643901 12.059236 13.314923 12.392013 13.065157 11.565206 6.554309 7.406378 4.961036 6.037328 4.396199 4.118235 3.725352 2.438125 0.000000 6.153722 8.275112 5.599157 9.261350 9.544759 8.073427 9.493143 9.872931 10.098726 7.505095 11.174629 5.744041 12.001900 11.845226 6.188761 4.285858 3.875456 5.152020 3.960942 2.778579 2.115238 1.087024 10.026668 7.479917 9.191679 9.111381 10.580548 9.436186 9.955386 10.912318 9.722810 6.414274 12.133670 11.707458 13.024466 11.983606 12.874969 11.397541 6.598881 7.074956 4.190129 4.859441 3.086808 3.518868 2.448824 3.076092 1.851189 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:-.4942,.0677,-.2419;.8435,-1.3186,-1.4163;-4.5385,-2.1771,-.2291;2.5831,-1.1041,1.2303;3.2041,-.2872,.1229;1.7207,-.0917,.4601;2.8657,-.7611,2.6811;2.3907,-2.5901,.9973;4.1523,.8237,.3601;.694,-.5285,-.5025;5.2422,1.1223,-.3653;-1.6115,-.2849,-1.104;5.7111,.3598,-1.577;6.1145,2.2966,.0012;-2.2185,-1.6495,-.7703;-2.7104,.7202,-.8454;-3.8726,.1148,-.521;-3.6745,-1.3432,-.4686;-2.4343,2.1747,-.9805;-5.2011,.7478,-.2135;-5.3433,1.0525,1.2577;-5.5555,2.2662,1.7627;3.349,-.8499,-.792;1.4558,.7991,1.0164;2.9249,.3136,2.8599;2.0759,-1.1645,3.3228;3.8145,-1.2092,2.9951;1.5343,-2.9636,1.569;2.2303,-2.8307,-.0536;3.2807,-3.1297,1.3377;3.9287,1.4591,1.2135;-1.2695,-.2233,-2.1398;5.7529,1.0227,-2.4498;5.082,-.4933,-1.8316;6.7318,-.0094,-1.4194;6.1753,3.0096,-.8304;7.1415,1.9694,.2054;5.7436,2.8281,.881;-1.7477,-2.0853,.1147;-2.1385,-2.373,-1.5833;-1.7273,2.4916,-.2059;-1.9567,2.3827,-1.9444;-3.3372,2.7789,-.8905;-5.9878,.0441,-.5098;-5.3338,1.6602,-.7998;-5.2531,.198,1.9259;-5.6487,2.4265,2.8323;-5.647,3.1416,1.1248; 0.5208803 0.1094829 0.1041885 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= 1.04D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.58D-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= 1166 1166 1166 1166 1166 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.655689166444 -965.711773180607 -0.056084014162 -965.711819787760 -0.000046607153 -965.711984961911 -0.000165174151 -965.712006752229 -0.000021790318 -965.712010385964 -0.000003633735 -965.712010529275 -0.000000143311 -965.712010562942 -0.000000033667 -965.712010563537 -0.000000000595 -965.712010563801 -0.000000000264 -965.712010563792 0.000000000010 -965.712010564 11 9.610636533279e+02 -5.765972009584e+03 2.079866692763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243695550 LenY= 4242196150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.93177 0.93908 0.94191 0.95389 0.95776 0.97169 0.97994 0.98393 0.98661 0.99532 0.99954 1.00087 1.00498 1.00655 1.00928 1.02091 1.02154 1.02955 1.03340 1.03793 1.04304 1.04770 1.05191 1.05635 1.06156 1.06930 1.07059 1.07381 1.07863 1.08166 1.08631 1.08871 1.09494 1.10332 1.11032 1.11581 1.11695 1.11946 1.12583 1.12939 1.13027 1.13562 1.13834 1.14214 1.14549 1.14971 1.15088 1.15710 1.16023 1.16543 1.17122 1.17640 1.18187 1.18441 1.18557 1.18808 1.19588 1.19836 1.20394 1.21619 1.22180 1.22284 1.22490 1.22700 1.23101 1.24118 1.24428 1.24518 1.25495 1.26045 1.26255 1.26733 1.27216 1.27613 1.28335 1.28496 1.28958 1.29283 1.29715 1.29864 1.30726 1.30902 1.31217 1.31282 1.32008 1.33214 1.33458 1.33806 1.34631 1.34731 1.35245 1.35344 1.36120 1.36659 1.36901 1.37095 1.37658 1.38028 1.38485 1.38710 1.38904 1.39660 1.39687 1.40521 1.40822 1.41105 1.41909 1.42082 1.42677 1.43882 1.44161 1.44379 1.44647 1.45044 1.45588 1.46522 1.46704 1.47055 1.47367 1.47626 1.48375 1.48783 1.48953 1.50264 1.50570 1.50621 1.51685 1.52469 1.52993 1.53354 1.53953 1.54527 1.54906 1.55260 1.55880 1.56180 1.56796 1.56983 1.57451 1.58902 1.59663 1.60362 1.60382 1.60574 1.61108 1.62136 1.62219 1.63489 1.64735 1.64818 1.65815 1.66198 1.66586 1.67442 1.68424 1.69026 1.69300 1.70069 1.71173 1.71553 1.72167 1.72756 1.73122 1.74193 1.75474 1.75774 1.76086 1.76575 1.78033 1.78271 1.79147 1.80218 1.81256 1.82585 1.83753 1.84057 1.85016 1.85919 1.86564 1.87079 1.87899 1.88959 1.89645 1.89767 1.90095 1.91281 1.92032 1.93133 1.93921 1.94217 1.94883 1.96331 1.96610 1.97015 1.97617 1.98485 1.99463 2.00010 2.01556 2.01729 2.02369 2.03249 2.03377 2.05230 2.06209 2.06909 2.08418 2.08915 2.09650 2.10711 2.11089 2.11722 2.13249 2.14537 2.15119 2.15937 2.16769 2.17136 2.17946 2.18296 2.19338 2.19814 2.21490 2.21829 2.22296 2.23053 2.23584 2.23825 2.27003 2.27556 2.28115 2.29065 2.29361 2.30249 2.31386 2.31976 2.34188 2.34315 2.37218 2.37337 2.38683 2.39236 2.40758 2.41469 2.41899 2.43484 2.44137 2.45609 2.47088 2.47306 2.49502 2.50864 2.51384 2.52131 2.53926 2.55510 2.59034 2.60033 2.60793 2.61253 2.64477 2.65697 2.67251 2.68877 2.69102 2.70592 2.72168 2.74544 2.76792 2.77326 2.78608 2.79361 2.80675 2.81269 2.81759 2.82307 2.83465 2.83649 2.84257 2.84972 2.86021 2.86534 2.87115 2.87710 2.88506 2.88839 2.89546 2.91249 2.91489 2.91975 2.92764 2.93213 2.94647 2.95426 2.95838 2.96269 2.96713 2.97028 2.97240 2.97663 2.98383 2.99047 2.99337 3.00420 3.00789 3.01311 3.01819 3.02100 3.02840 3.03212 3.03538 3.04433 3.05875 3.06248 3.06779 3.07215 3.07947 3.08735 3.09012 3.09622 3.10985 3.11860 3.12901 3.13743 3.14391 3.14768 3.15423 3.16059 3.16815 3.17406 3.18921 3.19218 3.19841 3.20541 3.20753 3.21481 3.22573 3.23055 3.23978 3.24403 3.24753 3.25026 3.25825 3.26183 3.26624 3.27243 3.27771 3.27862 3.28492 3.29261 3.29977 3.30259 3.31301 3.31816 3.32246 3.33605 3.34305 3.34403 3.35115 3.35435 3.36197 3.36934 3.36996 3.37959 3.38228 3.39022 3.39717 3.41252 3.41364 3.42430 3.42814 3.43614 3.44848 3.46765 3.48404 3.49257 3.49859 3.50590 3.51806 3.52145 3.53409 3.53898 3.54480 3.55252 3.56554 3.57828 3.58871 3.58963 3.59946 3.60806 3.62160 3.62663 3.63147 3.64014 3.65363 3.65487 3.65911 3.67267 3.68293 3.68470 3.69503 3.69874 3.70749 3.71211 3.72142 3.73476 3.74636 3.75912 3.76623 3.77540 3.78033 3.78296 3.79956 3.80382 3.81816 3.82741 3.84103 3.85718 3.86540 3.86857 3.89854 3.90729 3.92158 3.92615 3.92804 3.94608 3.95186 3.95623 3.96109 3.98343 3.98914 3.99551 4.00926 4.02348 4.03689 4.04766 4.05467 4.05740 4.06992 4.08287 4.09375 4.11503 4.12065 4.12746 4.14204 4.15389 4.16373 4.17079 4.18704 4.20346 4.20772 4.23655 4.24164 4.25546 4.26220 4.26851 4.27309 4.28930 4.29370 4.31095 4.32145 4.33392 4.33721 4.34385 4.35407 4.35650 4.36158 4.36561 4.36858 4.36978 4.37918 4.38154 4.38537 4.39354 4.39889 4.40429 4.40759 4.41461 4.41938 4.42490 4.42999 4.43640 4.44790 4.45520 4.45928 4.46671 4.47476 4.50340 4.50541 4.51056 4.51731 4.51798 4.52203 4.52964 4.54566 4.54990 4.55165 4.56599 4.56837 4.58153 4.58985 4.59161 4.59678 4.60635 4.62704 4.63563 4.64994 4.65134 4.65678 4.66136 4.67673 4.68249 4.70376 4.70818 4.71539 4.72749 4.75076 4.75478 4.76478 4.77853 4.79021 4.79412 4.79830 4.80917 4.82289 4.83972 4.85209 4.86697 4.89200 4.90560 4.91561 4.95023 4.96665 4.98233 4.99492 5.01181 5.09486 5.10773 5.11068 5.11667 5.12820 5.18613 5.23303 5.24225 5.29171 5.31774 5.33347 5.37220 5.38813 5.41086 5.42178 5.44295 5.47611 5.48807 5.53075 5.53705 5.54938 5.55569 5.56702 5.57366 5.58016 5.59349 5.61124 5.62280 5.68041 5.68845 5.69680 5.70546 5.72015 5.73605 5.74955 5.75779 5.76217 5.76661 5.78078 5.79458 5.80018 5.81741 5.82017 5.82429 5.82976 5.84545 5.85978 5.86120 5.88255 5.89051 5.91119 5.92472 6.00258 6.03788 6.12169 6.12866 6.14689 6.17624 6.30449 6.35038 6.44768 6.59269 6.63943 6.69802 6.95015 7.09254 7.09517 7.12125 7.14036 7.16184 7.18460 7.19316 7.20323 7.23100 7.23475 7.23738 7.25432 7.27695 7.29102 7.29417 7.30154 7.30979 7.31805 7.33539 7.35005 7.36683 7.36969 7.38967 7.40888 7.42441 7.42716 7.44006 7.45021 7.46022 7.46660 7.47184 7.50040 7.50448 7.52751 7.57070 7.57966 7.58536 7.59369 7.62711 7.63640 7.64745 7.66172 7.67070 7.70293 7.71562 7.72182 7.73880 7.76118 7.77884 7.79050 7.80987 7.82192 7.83225 7.84744 7.86014 7.88322 7.89105 7.92861 7.94514 7.96937 7.99558 8.02386 8.03153 8.05145 8.05512 8.06372 8.08134 8.09082 8.10367 8.11373 8.13140 8.13437 8.14359 8.15964 8.16868 8.18490 8.23971 8.26392 8.28235 8.31325 8.32719 8.40320 8.41445 8.45082 8.45622 8.49274 8.60792 8.61481 8.62697 8.65121 8.70204 8.74219 8.76132 8.85311 9.04051 9.32085 14.40489 14.43809 14.45357 14.46033 14.47248 14.49576 14.59815 14.67038 14.69673 14.80698 14.81190 14.98237 15.04186 15.08850 15.24410 24.12404 24.24247 24.25961 24.33690 24.44700 24.44908 24.45252 24.52151 24.53161 24.56478 24.59455 24.65924 24.66839 24.76447 25.11108 25.15900 25.66876 25.72672 25.76341 50.26607 50.42032 50.50217 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 -0.502016 -0.786101 -0.877732 0.309668 0.294972 -0.163407 -0.492724 -0.559662 -0.653816 0.338020 0.445799 0.417803 -0.557591 -0.578965 -0.040209 0.270972 0.191370 0.072892 -0.544760 -0.158194 -0.002343 -0.585403 0.145400 0.134182 0.158999 0.150501 0.152045 0.154688 0.169533 0.147497 0.148528 0.156167 0.163784 0.163200 0.164523 0.165810 0.167535 0.139272 0.214673 0.175223 0.186340 0.174901 0.154465 0.157577 0.140558 0.146203 0.171553 0.158268 -0.00000 3.8746 5.2446 0.5047 6.5401 -145.2528 -138.5679 -130.7933 -17.4931 6.5785 -5.4325 -7.0481 -0.3632 7.4113 -17.4931 6.5785 -5.4325 194.6270 27.7683 -1.5339 29.5093 102.8023 -28.2892 -10.8527 3.7972 2.3648 1.7867 -12439.5650 -1899.5210 -1203.0188 -346.8575 3.4457 -141.8213 -8.3148 -3.3043 -2.3258 -2428.3769 -2133.5883 -497.5835 -46.4602 17.3004 16.1876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2024-10-15T00:00:00.000 0 Single Point Bioallethrin CONF201octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7120106 RMSD=4.602e-09 Dipole=1.5254337,2.0667861,0.1489156 Quadrupole=-5.2488588,-0.4461217,5.6949806,-12.8848962,5.2008112,-3.8948114 PG=C01 [X(C19H26O3)] 0 -0.4940811952 0.0635823988 -0.2421388569 0 0.8425675185 -1.3508163806 -1.3837192634 0 -4.5394106313 -2.178238229 -0.1745127092 0 2.583271244 -1.0743847018 1.2563383104 0 3.2041956616 -0.2843117899 0.1296066647 0 1.7210826177 -0.0801648444 0.4626253383 0 2.8665769655 -0.6971202037 2.6984849602 0 2.390072236 -2.565438805 1.0587960682 0 4.1530661058 0.831480094 0.3400444442 0 0.6937746678 -0.5391801743 -0.4889305489 0 5.2427768006 1.1121890619 -0.3927124811 0 -1.6118609077 -0.3088661864 -1.0951538147 0 5.7109268879 0.3208984412 -1.5860462961 0 6.1157965054 2.2943848014 -0.0545189061 0 -2.2194020431 -1.6647980871 -0.7289459536 0 -2.7101873897 0.7026450254 -0.8601129699 0 -3.8725523522 0.1056797664 -0.521042116 0 -3.6750694011 -1.3506927883 -0.4340273333 0 -2.4333637453 2.1534049752 -1.0298682238 0 -5.2006146997 0.7464674137 -0.2281688279 0 -5.3421192883 1.0861913496 1.2354895891 0 -5.5535009945 2.3116312547 1.7114972373 0 3.3484700805 -0.8686598145 -0.771713366 0 1.4567730659 0.8237310909 0.9976992152 0 2.9264047265 0.3814649223 2.8516516666 0 2.0768004455 -1.0847584647 3.3499618621 0 3.8152859283 -1.1380663399 3.0227122377 0 1.53364884 -2.9247508297 1.6396113675 0 2.2291430572 -2.8308345725 0.0140218442 0 3.2799222002 -3.0971517099 1.4116595303 0 3.9300674316 1.4870080113 1.1781464267 0 -1.2702096878 -0.2720271068 -2.1322801453 0 5.7526853936 0.962826552 -2.4744135583 0 5.0812670615 -0.5377314889 -1.8201193816 0 6.7314513523 -0.0450323111 -1.4200973149 0 6.1766229933 2.9873952237 -0.9028279302 0 7.1427085977 1.9716385763 0.1570460466 0 5.7455131018 2.8469154119 0.8125037412 0 -1.7484735159 -2.0796582395 0.1660202692 0 -2.1400337872 -2.4075120464 -1.5245179136 0 -1.7259787687 2.4883279942 -0.2632414704 0 -1.9561243671 2.3381693841 -1.9986346606 0 -3.3359580167 2.760049742 -0.9539378399 0 -5.9877601821 0.0363735776 -0.5073161214 0 -5.3330537004 1.6447871294 -0.8359129063 0 -5.2520105639 0.2476776736 1.9237689307 0 -5.6462586096 2.4973399302 2.7770223335 0 -5.6448606389 3.1716853124 1.0530278257