Gaussian 16 GINC-GASCONES APULGAR Optimization Allethrin_RR CONF1 gas EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2392,-.4945,.1334;.878,.1871,-1.6889;-4.4644,-2.3016,.4612;2.7088,1.4916,.5174;3.3679,.2834,-.0761;1.951,.1777,.4483;3.1046,1.9565,1.8986;2.3443,2.6339,-.4001;4.447,-.4579,.6025;.8413,-.0292,-.5055;5.5641,-.935,.0483;-1.4181,-.7925,-.6182;6.5663,-1.6878,.8724;5.9374,-.7844,-1.3954;-2.1191,-2.003,-.0263;-2.4224,.3261,-.509;-3.6327,-.1069,-.0989;-3.5603,-1.5663,.1583;-2.0196,1.706,-.8829;-4.8236,.7091,.0626;-6.0231,.2978,.4819;-7.1981,1.2029,.6255;3.4199,.3038,-1.1588;1.8208,-.3247,1.4005;2.319,2.5783,2.3309;3.287,1.1361,2.591;4.0159,2.5551,1.8519;1.4774,3.1782,-.0184;3.1753,3.3395,-.452;2.1185,2.312,-1.4136;4.3027,-.6417,1.663;-1.1487,-.9482,-1.6665;7.5403,-1.1921,.8583;6.2557,-1.7843,1.9121;6.7241,-2.6938,.4755;6.0816,-1.7634,-1.8593;5.2009,-.2448,-1.9862;6.8882,-.2537,-1.491;-1.6994,-2.2601,.9486;-2.0598,-2.8949,-.65;-2.854,2.403,-.8834;-1.5609,1.7174,-1.8728;-1.2698,2.0917,-.1882;-4.711,1.7611,-.1832;-6.1784,-.7424,.736;-6.9622,2.2314,.3527;-8.0275,.8681,-.0013;-7.5683,1.2022,1.653; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710924/Gau-2566071.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710924/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Allethrin_RR CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 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 22 45 46 47 48 1.3387 1.4295 1.2035 1.2041 1.4989 1.5184 1.5102 1.5097 1.5145 1.4745 1.0841 1.4779 1.0845 1.0913 1.0889 1.0913 1.0925 1.0914 1.0871 1.3351 1.086 1.5 1.4987 1.5189 1.5072 1.0936 1.093 1.0894 1.0929 1.0929 1.0875 1.093 1.5171 1.0921 1.09 1.3492 1.4853 1.4836 1.4527 1.0872 1.0911 1.0926 1.3356 1.0862 1.4901 1.082 1.0899 1.0922 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 119.1543 119.6705 118.3883 116.0283 120.4361 112.7189 123.0146 113.6576 119.3563 113.0727 115.7217 121.6872 114.8875 119.264 116.6617 114.308 110.424 113.1753 110.3975 107.3399 107.7918 107.5024 110.8696 109.5269 113.1237 107.3777 107.9623 107.7715 126.9371 115.9295 117.1282 123.8057 110.2862 125.9075 120.6844 124.9126 114.4029 109.9912 110.9039 109.3007 104.8138 111.9495 109.8297 111.1433 112.2295 111.0353 107.851 106.5006 107.8309 110.5971 113.8575 110.472 107.6464 106.4434 107.4934 104.8597 110.9854 113.8323 108.9222 110.9055 107.287 112.4315 119.3759 128.1619 108.94 126.0816 124.9777 124.6186 127.4199 107.9615 112.8059 110.6181 110.7369 108.393 107.4984 106.5336 126.7412 115.7127 117.5457 123.459 119.9112 116.6297 112.2386 110.9355 110.9497 108.055 108.0272 106.3961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 18 18 17 17 44 44 20 20 20 45 45 45 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 20 20 20 20 21 21 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 21 21 21 21 22 22 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 21 44 22 45 22 45 46 47 48 46 47 48 1.7325 -178.5333 144.5987 -99.9216 21.3107 -2.8689 -151.0497 141.5347 -6.6461 141.6581 -3.3924 -0.1016 -145.1521 -158.9827 -38.6275 81.9174 -89.9128 30.4423 150.9872 54.7383 175.0934 -64.3617 151.0867 -90.5959 29.6415 80.7537 -160.9288 -40.6915 -62.1635 56.154 176.3913 -134.8764 9.157 6.4605 150.4939 -137.3475 43.5154 150.5961 -28.541 10.2376 -168.8995 -128.7665 50.9608 161.3044 -18.9683 16.4687 -163.8039 -179.2512 0.7791 -0.1231 179.9071 -120.3119 0.5596 121.329 59.6609 -179.4676 -58.6982 -121.8727 -0.5199 120.5407 58.1559 179.5086 -59.4307 129.0138 11.5551 -109.601 9.7425 -107.7163 131.1277 -109.2629 133.2783 12.1223 -126.2586 55.5944 -7.6021 174.2509 112.821 -65.326 170.9666 -9.0369 -70.1751 109.8213 47.6785 -132.325 1.9167 -177.7816 179.8629 0.1646 172.8206 51.2252 -66.6507 -5.0009 -126.5962 115.5278 -175.355 4.6487 4.3475 -175.6488 -179.172 0.5792 1.1763 -179.0725 179.7795 -0.3229 0.0323 179.9299 -0.1711 120.8215 -121.1382 179.9282 -59.0791 58.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1757.7018879086 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= 1.67D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 5.91D-07 NBFU= 638 Berny optimization. local minimum Step number 15 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00221 0.00404 0.00606 0.00750 0.00770 0.00876 0.00904 0.00960 0.01054 0.01145 0.01307 0.01383 0.01389 0.01733 0.01743 0.01853 0.02010 0.02055 0.02180 0.02361 0.02441 0.02595 0.02869 0.02943 0.02949 0.04270 0.04387 0.04426 0.04777 0.05275 0.05538 0.05577 0.05729 0.05840 0.05912 0.06282 0.06897 0.07054 0.07086 0.07129 0.07312 0.07377 0.07400 0.07410 0.07562 0.08409 0.09708 0.09841 0.10472 0.12165 0.14018 0.14928 0.15873 0.15972 0.15989 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16010 0.16012 0.16019 0.16035 0.16082 0.16115 0.16354 0.18507 0.18543 0.21774 0.22003 0.22208 0.22451 0.22732 0.23929 0.24592 0.24901 0.24985 0.25009 0.25089 0.25855 0.26717 0.27677 0.29225 0.29717 0.30033 0.31009 0.31437 0.31721 0.31793 0.32505 0.32586 0.33554 0.34133 0.34220 0.34461 0.34470 0.34473 0.34481 0.34509 0.34532 0.34536 0.34561 0.34575 0.34625 0.34658 0.34672 0.34690 0.34751 0.34827 0.34838 0.34900 0.34985 0.35085 0.35143 0.35209 0.35263 0.35318 0.35476 0.35513 0.35559 0.36118 0.37028 0.39253 0.42137 0.54078 0.55762 0.59063 0.60101 1.02431 1.03210 -3.51672238e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.88989 1.85690 0.00577 3.13807 2.57997 -1.68102 0.42481 -0.05907 -2.66225 2.47073 -0.13244 2.47668 -0.06080 0.00645 -2.53102 -2.75718 -0.65461 1.45030 -1.54679 0.55578 2.66070 0.96874 3.07132 -1.10696 2.67972 -1.53521 0.56832 1.45476 -2.76017 -0.65664 -1.03304 1.03521 3.13874 -2.34290 0.16809 0.11314 2.62413 -2.48502 0.66209 2.53060 -0.60548 0.10316 -3.03291 -2.29028 0.84172 2.78347 -0.36772 0.25389 -2.89729 -3.13840 0.00319 -0.00240 3.13919 -2.11284 -0.00095 2.11018 1.02876 3.14065 -1.03140 -2.12172 -0.00399 2.11335 1.01986 3.13760 -1.02825 2.26366 0.22638 -1.90341 0.17994 -1.85734 2.29605 -1.91985 2.32606 0.19626 -2.21552 0.94432 -0.14334 3.01650 1.98830 -1.13504 2.97700 -0.16396 -1.24894 1.89329 0.81794 -2.32302 0.03952 -3.09415 -3.12249 0.02702 3.03485 0.89607 -1.14075 -0.08510 -2.22388 2.02248 -3.05947 0.08146 0.07436 -3.06789 -3.12702 0.01403 0.02369 -3.11844 -3.14049 -0.00243 0.00165 3.13971 -0.00074 2.11245 -2.11467 -3.13887 -1.02568 1.03039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000002 0.001311 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.519209e-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 21 21 22 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 22 45 46 47 48 1.3585 1.4548 1.2119 1.2128 1.5101 1.5345 1.5183 1.5176 1.5327 1.4784 1.0836 1.4785 1.0831 1.0942 1.0908 1.0946 1.0955 1.0945 1.0892 1.341 1.087 1.5084 1.5071 1.5233 1.5132 1.0925 1.0966 1.0921 1.0966 1.0962 1.0894 1.0963 1.5266 1.0928 1.0908 1.358 1.4912 1.4924 1.4571 1.0894 1.0939 1.0957 1.3417 1.088 1.4971 1.0845 1.0933 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 117.9373 120.0135 117.924 115.916 119.9387 113.0853 123.7254 113.0176 119.7955 111.7222 116.1116 121.4922 115.4058 118.6812 117.2761 114.1941 110.1063 112.8961 110.1482 107.7525 107.9408 107.834 110.621 109.4596 112.2307 107.6844 108.2178 108.4967 126.9612 115.7513 117.2868 123.4712 110.414 126.1123 120.8329 124.9175 114.2496 109.8787 110.8662 107.6861 105.2019 113.0156 110.2237 110.81 112.1623 110.7695 108.1723 106.5509 108.1613 110.2776 113.7126 110.2513 107.8955 106.5187 107.8931 104.5994 110.3511 114.4298 108.6852 110.6574 107.9922 112.1999 119.113 128.6773 108.8713 126.394 124.7329 124.499 127.4787 108.0222 112.8285 110.2805 109.8387 109.3043 108.16 106.1914 126.1713 115.8156 118.0131 123.9287 119.047 117.0239 112.1567 110.7388 110.7809 108.2731 108.2825 106.3923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 17 17 44 44 20 20 20 45 45 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 20 20 20 20 21 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 21 21 21 21 22 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 21 44 22 45 22 45 46 47 48 46 47 0.3369 179.8052 147.8067 -96.3294 24.3246 -3.3825 -152.5373 141.568 -7.5868 141.9027 -3.4877 0.3736 -145.0168 -157.9707 -37.5019 83.1006 -88.6188 31.85 152.4526 55.5055 175.9742 -63.4232 153.5249 -87.9733 32.5508 83.3389 -158.1593 -37.6353 -59.1972 59.3047 179.8287 -134.2371 9.6303 6.4823 150.3497 -142.3792 37.9373 144.9959 -34.6875 5.9164 -173.767 -131.2354 48.2156 159.4699 -21.0791 14.5387 -166.0103 -179.8171 0.1828 -0.1379 179.862 -121.0504 -0.0485 120.9108 58.9497 179.9516 -59.0891 -121.5597 -0.2225 121.092 58.4402 179.7774 -58.908 129.7025 12.9771 -109.0514 10.3132 -106.4121 131.5593 -109.9937 133.2809 11.2524 -126.9446 54.0998 -8.2153 172.829 113.9174 -65.0382 170.5668 -9.3979 -71.5636 108.4717 46.8599 -133.1049 2.2647 -177.2806 -178.9041 1.5506 173.8855 51.3423 -65.3597 -4.8759 -127.4191 115.8789 -175.2936 4.6697 4.261 -175.7757 -179.163 0.8073 1.3605 -178.6691 -179.935 -0.1381 0.0952 179.8921 -0.0418 121.0352 -121.1605 -179.8424 -58.7654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470286851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.2392,-.4946,.1334;.878,.1871,-1.6889;-4.4644,-2.3016,.4612;2.7088,1.4916,.5174;3.3679,.2834,-.0761;1.951,.1777,.4483;3.1046,1.9565,1.8986;2.3443,2.6339,-.4001;4.447,-.4579,.6024;.8413,-.0292,-.5055;5.5641,-.935,.0483;-1.4181,-.7925,-.6182;6.5663,-1.6878,.8724;5.9374,-.7844,-1.3953;-2.1191,-2.003,-.0263;-2.4224,.326,-.509;-3.6327,-.1069,-.0989;-3.5603,-1.5663,.1583;-2.0196,1.706,-.8829;-4.8236,.7091,.0626;-6.0231,.2978,.4819;-7.1981,1.2029,.6255;3.4199,.3038,-1.1588;1.8208,-.3247,1.4005;2.319,2.5783,2.3309;3.287,1.1361,2.591;4.0159,2.5551,1.8519;1.4774,3.1782,-.0184;3.1753,3.3395,-.452;2.1185,2.312,-1.4136;4.3028,-.6417,1.663;-1.1487,-.9482,-1.6665;7.5403,-1.1921,.8583;6.2557,-1.7843,1.9121;6.7241,-2.6938,.4755;6.0816,-1.7634,-1.8593;5.2009,-.2448,-1.9862;6.8882,-.2537,-1.491;-1.6994,-2.2601,.9486;-2.0598,-2.8949,-.65;-2.854,2.403,-.8834;-1.5609,1.7174,-1.8728;-1.2698,2.0917,-.1882;-4.711,1.7611,-.1832;-6.1783,-.7424,.736;-6.9622,2.2314,.3526;-8.0275,.8681,-.0013;-7.5683,1.2022,1.653; 0.000000 2.243505 0.000000 4.607080 6.273551 0.000000 3.575308 3.149778 8.114543 0.000000 3.695989 2.968188 8.265347 1.498862 0.000000 2.312583 2.391428 6.877814 1.518359 1.514532 0.000000 4.506082 4.578074 8.802682 1.510175 2.601571 2.568742 0.000000 4.092167 3.130110 8.453302 1.509737 2.584114 2.628154 2.514165 0.000000 4.709761 4.289998 9.101231 2.613284 1.474541 2.580257 3.051430 3.871094 0.000000 1.338671 1.203528 5.852174 2.616672 2.581911 1.477884 3.853030 3.059781 3.796431 0.000000 5.820549 5.122120 10.129552 3.776387 2.514522 3.801590 4.222924 4.827494 1.335094 4.840666 0.000000 1.429498 2.716275 3.566813 4.851591 4.935343 3.664645 5.860579 5.093443 6.000136 2.387467 7.015353 0.000000 6.948640 6.513928 11.055347 5.011432 3.874797 4.995996 5.129950 6.174171 2.465068 6.117582 1.500034 8.171479 0.000000 6.369565 5.160215 10.674556 4.388972 3.079424 4.496225 5.136884 5.058249 2.513780 5.228101 1.498737 7.396477 2.520709 0.000000 2.415561 4.067336 2.413947 5.984668 5.944538 4.641812 6.831546 6.446839 6.774715 3.590131 7.757404 1.518853 8.737416 8.262377 0.000000 2.419247 3.507737 3.466307 5.361122 5.806707 4.479478 6.245304 5.297133 7.002825 3.282982 8.104639 1.507238 9.314520 8.479745 2.397774 0.000000 3.423465 4.791726 2.412886 6.568812 7.011531 5.617666 7.323877 6.582299 8.117681 4.493047 9.235124 2.375714 10.366321 9.681253 2.427174 1.349195 0.000000 3.489847 5.117104 1.204076 6.984342 7.174715 5.787927 7.736919 7.267533 8.095860 4.709222 9.146827 2.406357 10.152409 9.655650 1.517147 2.306717 1.483639 0.000000 3.007531 3.369411 4.883007 4.936078 5.630358 4.458028 5.835922 4.487547 6.978999 3.367216 8.084220 2.583476 9.397662 8.353429 3.807865 1.485331 2.550103 3.763683 0.000000 4.740363 5.987378 3.058101 7.586604 8.203805 6.806406 8.233137 7.436260 9.359402 5.740979 10.517009 3.783626 11.667477 10.961593 3.831123 2.497839 1.452684 2.604326 3.122508 0.000000 5.848367 7.235339 3.030940 8.813225 9.407649 7.975130 9.384807 8.732068 10.498081 6.942748 11.660651 4.858508 12.750967 12.155249 4.559925 3.734667 2.493063 3.105639 4.457984 1.335595 0.000000 7.179837 8.462346 4.447620 9.911677 10.629153 9.208086 10.408417 9.703431 11.762973 8.211481 12.952852 6.239913 14.066766 13.437820 6.041381 4.986264 3.866842 4.595674 5.417062 2.489728 1.490103 0.000000 3.961772 2.599174 8.460136 2.173934 1.084121 2.180841 3.489748 2.676097 2.176502 2.680839 2.754877 4.990008 4.241666 2.752888 6.106068 5.878368 7.143557 7.345375 5.624095 8.343335 9.584469 10.804301 0.000000 2.424432 3.270339 6.655335 2.206223 2.223491 1.084474 2.664591 3.502730 2.748090 2.163266 4.026584 3.845029 4.965549 4.997529 4.513876 4.698366 5.660010 5.660429 4.907776 6.856140 7.921984 9.180076 3.082568 0.000000 4.562425 4.894147 8.562875 2.149804 3.487232 3.072893 1.091261 2.731626 4.090821 4.126512 5.299471 5.833100 6.194058 6.187593 6.800071 5.968148 6.966802 7.514226 5.469260 7.723716 8.843646 9.765986 4.308484 3.088879 0.000000 4.597025 5.002122 8.742812 2.181913 2.801291 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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:-.2816,-.5683,.224;.7979,.1049,-1.6499;-4.5467,-2.3853,.5525;2.6259,1.5782,.4518;3.3161,.3418,-.0728;1.8924,.2308,.4838;3.0185,2.1523,1.8014;2.2139,2.6412,-.5499;4.4319,-.3333,.6236;.7866,-.069,-.4506;5.5073,-.9028,.0602;-1.4687,-.917,-.5412;6.567,-1.561,.9081;5.7796,-.9544,-1.4213;-2.1759,-2.0989,.1096;-2.4767,.2113,-.5164;-3.7042,-.206,-.112;-3.632,-1.6566,.231;-2.0484,1.5763,-.9371;-4.91,.6078,-.029;-6.1171,.1946,.3861;-7.3256,1.076,.45;3.3287,.2906,-1.1551;1.7764,-.2119,1.4655;2.2052,2.7663,2.2;3.2467,1.3825,2.5398;3.9023,2.7895,1.6974;1.361,3.2163,-.1732;3.0434,3.3386,-.7034;1.9381,2.2146,-1.5134;4.3591,-.3698,1.7075;-1.1542,-1.1199,-1.5676;7.5444,-1.0919,.7438;6.3364,-1.5033,1.974;6.6789,-2.6182,.6394;5.876,-1.9945,-1.7538;5.0071,-.48,-2.0255;6.7336,-.4646,-1.649;-1.7785,-2.2742,1.1124;-2.1026,-3.0324,-.4499;-2.8754,2.2839,-.9816;-1.5549,1.535,-1.9126;-1.3034,1.9655,-.2341;-4.803,1.6461,-.3361;-6.2431,-.8375,.6944;-7.1102,2.0957,.1198;-8.1317,.6753,-.1753;-7.7202,1.1215,1.4716; 0.6560411 0.1009771 0.0943956 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= 639 638 639 639 639 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= 1.87D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.17D-07 NBFU= 638 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= 635 634 634 635 635 MxSgAt= 48 MxSgA2= 48. 1 9.39828789e-01 9.76910070e-01 2.05151592e-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 -0.001935559 -0.003322240 0.012251712 0.000355926 0.003377985 -0.014327399 -0.011602477 -0.009231963 0.003741486 0.000450854 0.006590333 0.001546824 0.007570428 -0.002808991 -0.004997708 -0.006454779 -0.005257998 0.003500330 0.000778770 0.000702079 0.004312802 -0.000818861 0.002634181 -0.003031207 -0.002389447 -0.000235978 0.002322827 0.009938572 0.002018519 0.005149094 0.001542808 -0.000765283 -0.000451130 -0.007769079 -0.003262938 -0.006043654 0.001871824 -0.001559171 0.002519132 -0.000099844 0.000977668 -0.003607268 0.003220181 -0.005130095 -0.000087621 0.003727979 0.003887279 -0.002848270 -0.005243226 0.000968581 0.001553646 0.006006439 0.004602249 -0.001507941 -0.000028196 0.003527504 -0.000773224 0.002882297 0.001798508 -0.001278336 -0.003289542 -0.002127704 0.001370161 -0.001830871 0.001738655 0.000156847 -0.001387302 0.000054429 0.000231500 -0.001063484 -0.000048063 -0.000954933 -0.001731660 0.001373225 0.000427300 0.000260042 -0.001271633 0.000444223 0.001810080 0.001323181 -0.000412007 -0.001692490 0.000881722 0.000995731 0.001888114 0.001336276 0.000231660 -0.000929235 -0.002183416 -0.001131985 -0.000344642 0.000223603 0.000727015 0.002258942 0.001108103 0.000567632 0.002156279 0.001198357 -0.000508886 -0.000743005 -0.000015381 0.001825538 0.000334765 -0.002115819 -0.001260321 0.000440819 -0.002144453 -0.000624694 -0.001177906 0.000777928 -0.000525734 0.002138385 0.000903252 0.000135234 0.000328920 0.000866897 0.000676488 -0.000843280 -0.000910679 -0.000472211 -0.001519992 0.000792736 0.000228926 0.001741940 -0.000746483 -0.001533177 0.002170503 -0.000422644 0.001209548 0.000282212 0.001121769 -0.000291195 0.001069365 -0.002030789 0.000128291 0.000656342 0.002142516 -0.000662947 -0.002033806 -0.001042044 -0.001371866 -0.000954098 -0.000293769 0.002449767 0.014327399 0.003201243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.634985204055 -965.634988291771 -0.000003087716 -965.634988279663 0.000000012108 -965.634988320531 -0.000000040867 -965.634988323388 -0.000000002858 -965.634988323861 -0.000000000473 -965.634988323723 0.000000000138 -965.634988323826 -0.000000000103 -965.634988323850 -0.000000000024 -965.634988324 9 9.613746767723e+02 -5.748889508160e+03 2.071125978354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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) PT46840.200S 2025-01-27T13:00:16.000 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 0.206619 -0.214721 -0.271840 0.194895 0.645063 -0.056127 -0.524618 -0.551499 0.000324 -0.610928 0.025137 -0.662922 -0.612236 -0.738246 -0.557098 0.850993 0.951196 -0.411757 -0.657407 -0.077932 -0.205374 -0.662457 0.144389 0.158775 0.148067 0.127964 0.146154 0.135168 0.145261 0.168006 0.090058 0.217914 0.145165 0.132955 0.143350 0.147004 0.133774 0.148084 0.205912 0.192682 0.146287 0.183674 0.170106 0.108083 0.171064 0.128898 0.151800 0.150340 -0.00000 -19.17528 -19.11693 -19.11236 -10.31007 -10.26228 -10.24802 -10.20884 -10.20832 -10.19596 -10.19318 -10.19274 -10.18435 -10.18380 -10.18165 -10.17776 -10.17635 -10.17319 -10.17118 -10.16950 -10.16900 -10.16863 -10.16660 -1.11416 -1.04681 -1.02981 -0.89380 -0.87364 -0.81642 -0.80571 -0.77047 -0.75333 -0.74079 -0.71609 -0.70234 -0.69886 -0.68678 -0.67714 -0.63589 -0.58820 -0.58175 -0.56256 -0.55796 -0.54516 -0.52687 -0.50536 -0.49265 -0.48542 -0.47729 -0.47540 -0.46352 -0.45475 -0.44363 -0.44089 -0.43833 -0.43309 -0.43137 -0.42549 -0.41796 -0.41613 -0.41144 -0.40852 -0.40177 -0.39895 -0.39225 -0.39185 -0.38657 -0.38024 -0.37716 -0.37452 -0.37368 -0.36526 -0.36313 -0.35865 -0.33812 -0.32872 -0.31548 -0.31336 -0.29497 -0.28714 -0.25255 -0.23630 -0.23422 -0.06163 -0.01799 -0.01538 -0.00558 0.00268 0.00865 0.01137 0.01432 0.01642 0.02269 0.03163 0.03185 0.03367 0.03757 0.04106 0.04669 0.04769 0.05006 0.05026 0.05391 0.05694 0.05933 0.06422 0.06803 0.06983 0.07653 0.07705 0.07890 0.08030 0.08533 0.08707 0.08871 0.09393 0.09538 0.09951 0.10301 0.10728 0.11098 0.11262 0.11445 0.11730 0.12242 0.12427 0.12836 0.13170 0.13350 0.13612 0.13931 0.14454 0.14541 0.14762 0.15131 0.15303 0.15926 0.16103 0.16621 0.17169 0.17310 0.17488 0.17792 0.17987 0.18101 0.18697 0.18768 0.19051 0.19212 0.19381 0.19872 0.20272 0.20424 0.20725 0.21000 0.21320 0.21395 0.21514 0.21937 0.22273 0.22363 0.22748 0.22834 0.23007 0.23239 0.23435 0.23539 0.23807 0.24107 0.24499 0.24664 0.24904 0.25165 0.25430 0.25825 0.26118 0.26290 0.26781 0.26971 0.27178 0.27445 0.27658 0.28057 0.28130 0.28525 0.28957 0.29356 0.29699 0.30098 0.30202 0.30820 0.31231 0.31502 0.31590 0.32005 0.32408 0.32807 0.33575 0.33838 0.34351 0.34621 0.34795 0.35829 0.36197 0.36561 0.37116 0.37908 0.38648 0.38875 0.39512 0.39833 0.40630 0.41012 0.41379 0.41951 0.42275 0.42707 0.42965 0.43650 0.44227 0.44563 0.45509 0.45781 0.45974 0.46517 0.47628 0.48056 0.48640 0.48893 0.49690 0.50051 0.51915 0.52026 0.53177 0.53706 0.54174 0.54431 0.54892 0.55773 0.56450 0.57051 0.58012 0.58465 0.58857 0.59544 0.60181 0.60654 0.60980 0.61070 0.61286 0.61756 0.61970 0.62156 0.62807 0.63328 0.63704 0.63854 0.64692 0.65245 0.65294 0.65905 0.66153 0.66527 0.66766 0.67087 0.67780 0.68122 0.68767 0.69150 0.69392 0.69806 0.69996 0.70369 0.70960 0.71084 0.71559 0.72251 0.72576 0.73053 0.73428 0.73633 0.73885 0.74485 0.74836 0.75205 0.75417 0.75785 0.76108 0.76881 0.77466 0.79139 0.79957 0.80482 0.80873 0.81341 0.82443 0.83499 0.83835 0.84771 0.86613 0.87269 0.87455 0.89030 0.89411 0.90232 0.91736 0.92706 0.93085 0.93740 0.94699 0.94768 0.96003 0.97179 0.97769 0.98300 1.00234 1.01045 1.01473 1.03485 1.04312 1.05805 1.06994 1.07955 1.08332 1.09238 1.09911 1.10330 1.10943 1.11407 1.13486 1.13926 1.14916 1.17362 1.18745 1.19656 1.21138 1.21956 1.23721 1.25011 1.25229 1.26516 1.27228 1.28515 1.31006 1.32428 1.32677 1.34518 1.35706 1.35976 1.37095 1.38081 1.39361 1.39722 1.39963 1.41126 1.41599 1.43012 1.44728 1.44814 1.45367 1.45449 1.45755 1.45967 1.46343 1.46712 1.47100 1.49616 1.50243 1.50660 1.51122 1.51551 1.51927 1.52646 1.53957 1.55050 1.55503 1.56211 1.56527 1.57113 1.57171 1.57593 1.57857 1.58092 1.59070 1.59669 1.60455 1.60812 1.61689 1.62663 1.62746 1.64315 1.64503 1.65474 1.66350 1.67046 1.67643 1.68026 1.68426 1.69063 1.69978 1.70159 1.70768 1.71111 1.72447 1.72971 1.73272 1.74578 1.74746 1.75572 1.76331 1.76694 1.77460 1.78129 1.78758 1.79322 1.79642 1.81465 1.81666 1.83104 1.83552 1.84874 1.85549 1.86821 1.87638 1.88736 1.89541 1.89958 1.91429 1.91868 1.93669 1.94836 1.95946 1.96201 1.97478 1.99649 2.00411 2.01507 2.02935 2.03647 2.04027 2.04133 2.05055 2.05659 2.06506 2.08297 2.08699 2.09282 2.09970 2.10929 2.11617 2.13392 2.13630 2.14023 2.16122 2.16307 2.17040 2.17316 2.18057 2.19249 2.20782 2.23306 2.24360 2.26410 2.27417 2.28416 2.30337 2.31451 2.32724 2.33875 2.35334 2.35527 2.36106 2.38818 2.39767 2.40696 2.41623 2.42702 2.42957 2.43949 2.44631 2.46034 2.46300 2.47786 2.48638 2.49852 2.50539 2.50780 2.51051 2.51428 2.51981 2.52669 2.53097 2.53806 2.54199 2.54469 2.55270 2.56226 2.56985 2.57507 2.57881 2.58245 2.58790 2.60380 2.61213 2.61809 2.62804 2.64626 2.65189 2.65604 2.66778 2.68254 2.68779 2.70381 2.71538 2.71785 2.73036 2.74390 2.74766 2.75932 2.76807 2.78325 2.79720 2.80746 2.81715 2.83240 2.83899 2.84594 2.85035 2.86691 2.87654 2.88462 2.88887 2.89750 2.91201 2.91911 2.93282 2.93503 2.94762 2.96524 2.96654 2.97058 2.97783 2.99635 3.01537 3.03604 3.04438 3.05249 3.06475 3.07481 3.08499 3.09660 3.11099 3.12739 3.14955 3.15498 3.18192 3.18827 3.21005 3.22730 3.24553 3.24893 3.27381 3.28798 3.30989 3.33945 3.36010 3.37123 3.38179 3.44642 3.47726 3.56574 3.57898 3.58354 3.62351 3.64830 3.67572 3.68735 3.70293 3.75025 3.75700 3.78491 3.78714 3.79785 3.81297 3.81379 3.82372 3.82933 3.83431 3.83672 3.84297 3.84350 3.86099 3.91820 3.95961 4.04418 4.09917 4.15296 4.16602 4.22726 4.26103 4.27127 4.29913 4.31351 4.39669 4.50174 4.55955 4.56343 4.58964 5.07563 5.10454 5.14251 5.24133 5.30259 5.39386 5.66575 5.75051 5.91188 23.62429 23.68668 23.79831 23.80980 23.83020 23.86490 23.88354 23.88789 23.91897 23.92975 23.95767 23.96300 23.98270 23.98439 23.98916 24.01027 24.15558 24.24019 24.24596 49.93280 50.03176 50.03558 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 0.180970 -0.213537 -0.270738 0.209952 0.636890 -0.065761 -0.503914 -0.545990 -0.086524 -0.620325 0.089689 -0.570901 -0.609168 -0.737518 -0.559504 0.827881 0.920232 -0.428471 -0.677925 -0.081423 -0.202184 -0.664889 0.144521 0.160876 0.150118 0.129217 0.148414 0.135338 0.146488 0.167690 0.090937 0.219642 0.145587 0.134304 0.144476 0.147817 0.136502 0.148134 0.207162 0.192939 0.146997 0.187051 0.171894 0.109903 0.173805 0.130083 0.152359 0.150906 -0.00000 1.01796494e+00 9.76937156e-01 1.72688661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5874 2.4831 0.4389 3.6129 -131.8978 -136.1075 -137.1962 -14.0821 4.5662 2.3161 3.1694 -1.0404 -2.1290 -14.0821 4.5662 2.3161 45.1488 11.5378 7.8425 28.1676 58.5852 -12.0475 3.9939 -5.4226 -11.2974 -6.2637 -12936.6233 -1773.7067 -776.7719 -419.8216 -91.0847 -73.7110 20.5447 1.3160 -10.7766 -2690.0606 -2390.9162 -418.7939 40.1450 26.4804 9.0587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6349883 2.382E-9 5.172E-6 2.0452778,-0.6987013,-1.3465764,-10.7211231,2.6959669,1.7259675 C01 [X(C19H26O3)] 1.0320427 0.9478587 0.2386042 0.000009512 0.000004740 -0.000013634 0.000003481 0.000003991 -0.000021536 -0.000003288 -0.000001351 0.000002112 -0.000008447 0.000002106 0.000005546 -0.000003773 -0.000006989 0.000001011 0.000016398 0.000003713 -0.000006252 0.000001525 0.000002436 0.000005204 0.000002509 0.000004140 -0.000005624 0.000001335 -0.000000195 -0.000001442 -0.000027281 -0.000015273 0.000033153 -0.000003366 0.000002614 -0.000001168 0.000010248 0.000000368 0.000000503 0.000001745 -0.000001481 0.000002535 0.000000052 0.000000016 -0.000002047 -0.000000252 0.000001554 0.000007296 -0.000004888 0.000000169 0.000002417 -0.000001043 0.000006698 -0.000000394 0.000004979 -0.000001743 -0.000002092 -0.000000831 0.000002719 -0.000000231 0.000001918 -0.000001813 -0.000000794 -0.000000347 -0.000000764 -0.000000757 -0.000000676 0.000002077 0.000000651 0.000001002 0.000001440 -0.000000594 -0.000002837 -0.000001526 0.000000536 -0.000000454 -0.000000364 -0.000001647 0.000000054 -0.000001033 -0.000001244 -0.000000136 -0.000000011 -0.000001620 0.000000582 0.000000011 0.000001479 0.000000412 -0.000001129 -0.000000431 -0.000000842 -0.000001101 0.000000585 0.000000485 0.000000539 0.000000149 0.000000451 -0.000000398 -0.000000028 0.000000149 0.000000071 -0.000001241 -0.000000123 0.000000687 -0.000000299 -0.000000655 -0.000000454 -0.000000527 0.000000311 -0.000000553 0.000000479 -0.000001315 -0.000000139 0.000000221 0.000000140 0.000000732 0.000000896 0.000000527 -0.000001116 -0.000000649 -0.000001242 0.000000795 -0.000001825 -0.000000326 -0.000000901 0.000000099 0.000001378 -0.000000764 -0.000000217 0.000000921 -0.000000320 -0.000000425 0.000000064 0.000000408 0.000000397 0.000000965 -0.000001001 0.000000444 0.000000695 -0.000000317 0.000000118 0.000000287 -0.000000797 -0.000000027 -0.000000002 -0.000000494 0.000000916 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:-.2188,-.5416,.1978;.8715,.2421,-1.6262;-4.5102,-2.3142,.4031;2.7197,1.5415,.5705;3.392,.3339,-.0376;1.9665,.2059,.5107;3.1198,2.0163,1.956;2.3238,2.6764,-.3561;4.4974,-.4035,.6106;.857,-.0131,-.4416;5.5647,-.9488,.0092;-1.4104,-.8199,-.5891;6.6141,-1.6789,.8097;5.8371,-.9031,-1.4724;-2.1352,-2.0329,-.0201;-2.4019,.3188,-.4868;-3.6355,-.1072,-.1114;-3.5848,-1.5787,.1318;-1.9533,1.7029,-.8135;-4.8294,.7166,.0275;-6.0426,.2938,.4139;-7.2382,1.1863,.5383;3.4045,.3565,-1.1209;1.8435,-.301,1.4598;2.3153,2.6135,2.3959;3.3363,1.1947,2.64;4.0129,2.6462,1.8954;1.4792,3.2368,.0593;3.1636,3.3704,-.462;2.0425,2.3207,-1.3464;4.4234,-.5128,1.6895;-1.0983,-.9568,-1.627;7.5984,-1.2139,.6775;6.3837,-1.6907,1.8772;6.7107,-2.7168,.4694;5.9185,-1.9193,-1.8753;5.072,-.3773,-2.0425;6.7983,-.4129,-1.6666;-1.7411,-2.2821,.9681;-2.0752,-2.927,-.6421;-2.7699,2.4239,-.8092;-1.4599,1.7211,-1.7897;-1.2032,2.0322,-.0859;-4.707,1.7718,-.208;-6.1839,-.755,.651;-7.0076,2.2229,.2785;-8.0497,.8411,-.1126;-7.6326,1.1677,1.5608; Gaussian 16 GINC-GASCONES APULGAR Optimization Allethrin_RR CONF1 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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:-.2188,-.5416,.1978;.8715,.2421,-1.6262;-4.5102,-2.3142,.4031;2.7197,1.5415,.5705;3.392,.3339,-.0376;1.9665,.2059,.5107;3.1198,2.0163,1.956;2.3238,2.6764,-.3561;4.4974,-.4035,.6106;.857,-.0131,-.4416;5.5647,-.9488,.0092;-1.4104,-.8199,-.5891;6.6141,-1.6789,.8097;5.8371,-.9031,-1.4724;-2.1352,-2.0329,-.0201;-2.4019,.3188,-.4868;-3.6355,-.1072,-.1114;-3.5848,-1.5787,.1318;-1.9533,1.7029,-.8135;-4.8294,.7166,.0275;-6.0426,.2938,.4139;-7.2382,1.1863,.5383;3.4045,.3565,-1.1209;1.8435,-.301,1.4598;2.3153,2.6135,2.3959;3.3363,1.1947,2.64;4.0129,2.6462,1.8954;1.4792,3.2369,.0593;3.1636,3.3704,-.462;2.0425,2.3207,-1.3464;4.4234,-.5128,1.6895;-1.0983,-.9568,-1.627;7.5984,-1.2139,.6775;6.3837,-1.6907,1.8772;6.7107,-2.7168,.4694;5.9185,-1.9193,-1.8753;5.072,-.3773,-2.0425;6.7983,-.4129,-1.6666;-1.7411,-2.2821,.9681;-2.0752,-2.927,-.6421;-2.7699,2.4239,-.8092;-1.4599,1.7211,-1.7897;-1.2032,2.0322,-.0859;-4.707,1.7718,-.208;-6.1839,-.755,.651;-7.0076,2.2229,.2785;-8.0497,.8411,-.1126;-7.6326,1.1677,1.5608; Optimization Allethrin_RR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 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 22 45 46 47 48 1.3585 1.4548 1.2119 1.2128 1.5101 1.5345 1.5183 1.5176 1.5327 1.4784 1.0836 1.4785 1.0831 1.0942 1.0908 1.0946 1.0955 1.0945 1.0892 1.341 1.087 1.5084 1.5071 1.5233 1.5132 1.0925 1.0966 1.0921 1.0966 1.0962 1.0894 1.0963 1.5266 1.0928 1.0908 1.358 1.4912 1.4924 1.4571 1.0894 1.0939 1.0957 1.3417 1.088 1.4971 1.0845 1.0933 1.0961 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 117.9373 120.0135 117.924 115.916 119.9387 113.0853 123.7254 113.0176 119.7955 111.7222 116.1116 121.4922 115.4058 118.6812 117.2761 114.1941 110.1063 112.8961 110.1482 107.7525 107.9408 107.834 110.621 109.4596 112.2307 107.6844 108.2178 108.4967 126.9612 115.7513 117.2868 123.4712 110.414 126.1123 120.8329 124.9175 114.2496 109.8787 110.8662 107.6861 105.2019 113.0156 110.2237 110.81 112.1623 110.7695 108.1723 106.5509 108.1613 110.2776 113.7126 110.2513 107.8955 106.5187 107.8931 104.5994 110.3511 114.4298 108.6852 110.6574 107.9922 112.1999 119.113 128.6773 108.8713 126.394 124.7329 124.499 127.4787 108.0222 112.8285 110.2805 109.8387 109.3043 108.16 106.1914 126.1713 115.8156 118.0131 123.9287 119.047 117.0239 112.1567 110.7388 110.7809 108.2731 108.2825 106.3923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 18 18 17 17 44 44 20 20 20 45 45 45 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 20 20 20 20 21 21 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 21 21 21 21 22 22 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 21 44 22 45 22 45 46 47 48 46 47 48 0.3369 179.8052 147.8067 -96.3294 24.3246 -3.3825 -152.5373 141.568 -7.5868 141.9027 -3.4877 0.3736 -145.0168 -157.9707 -37.5019 83.1006 -88.6188 31.85 152.4526 55.5055 175.9742 -63.4232 153.5249 -87.9733 32.5508 83.3389 -158.1593 -37.6353 -59.1972 59.3047 179.8287 -134.2371 9.6303 6.4823 150.3497 -142.3792 37.9373 144.9959 -34.6875 5.9164 -173.767 -131.2354 48.2156 159.4699 -21.0791 14.5387 -166.0103 -179.8171 0.1828 -0.1379 179.862 -121.0504 -0.0485 120.9108 58.9497 179.9516 -59.0891 -121.5597 -0.2225 121.092 58.4402 179.7774 -58.908 129.7025 12.9771 -109.0514 10.3132 -106.4121 131.5593 -109.9937 133.2809 11.2524 -126.9446 54.0998 -8.2153 172.829 113.9174 -65.0382 170.5668 -9.3979 -71.5636 108.4717 46.8599 -133.1049 2.2647 -177.2806 -178.9041 1.5506 173.8855 51.3423 -65.3597 -4.8759 -127.4191 115.8789 -175.2936 4.6697 4.261 -175.7757 -179.163 0.8073 1.3605 -178.6691 -179.935 -0.1381 0.0952 179.8921 -0.0418 121.0352 -121.1605 -179.8424 -58.7654 59.0388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00100 0.00110 0.00133 0.00179 0.00218 0.00243 0.00257 0.00293 0.00317 0.00686 0.00744 0.01269 0.01448 0.01487 0.01723 0.01875 0.01900 0.01907 0.01988 0.02124 0.02309 0.02440 0.02482 0.02854 0.02920 0.03091 0.03480 0.03691 0.04057 0.04433 0.04553 0.04609 0.04614 0.04740 0.05240 0.05372 0.05526 0.05579 0.05634 0.05775 0.05788 0.05842 0.06002 0.06133 0.06275 0.06435 0.06666 0.06784 0.08882 0.09578 0.11387 0.11943 0.12046 0.12074 0.12096 0.12195 0.12370 0.12549 0.12948 0.13058 0.13451 0.13738 0.14032 0.14074 0.14125 0.14218 0.14396 0.14609 0.14669 0.14853 0.15007 0.15106 0.15733 0.16039 0.16709 0.17112 0.17469 0.18184 0.18557 0.18847 0.19536 0.20372 0.21164 0.21245 0.21609 0.23145 0.23436 0.23944 0.25536 0.25836 0.25999 0.27777 0.28222 0.28926 0.29862 0.31574 0.31588 0.31741 0.31769 0.32176 0.32265 0.32397 0.32431 0.32497 0.32689 0.32804 0.32898 0.32924 0.33230 0.33297 0.33338 0.33461 0.33576 0.33687 0.33858 0.34069 0.34116 0.34176 0.34183 0.34386 0.34518 0.34591 0.34813 0.35006 0.35060 0.35078 0.35442 0.35573 0.37043 0.38596 0.43900 0.46632 0.53062 0.60043 0.61489 0.82010 0.83137 Angle between quadratic step and forces= 80.29 degrees. 1 2 0.00059766 0.00000011 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.56714 2.74916 2.29011 2.29187 2.85362 2.89975 2.86913 2.86777 2.89631 2.79379 2.04774 2.79396 2.04669 2.06783 2.06126 2.06846 2.07014 2.06839 2.05836 2.53408 2.05408 2.85047 2.84803 2.87860 2.85961 2.06453 2.07219 2.06369 2.07219 2.07154 2.05872 2.07173 2.88491 2.06507 2.06138 2.56630 2.81801 2.82023 2.75357 2.05859 2.06718 2.07061 2.53536 2.05611 2.82916 2.04937 2.06598 2.07130 2.07133 2.05839 2.09463 2.05816 2.02312 2.09333 1.97371 2.15942 1.97253 2.09083 1.94992 2.02653 2.12044 2.01421 2.07138 2.04685 1.99306 1.92172 1.97041 1.92245 1.88064 1.88392 1.88206 1.93070 1.91043 1.95879 1.87945 1.88876 1.89363 2.21589 2.02024 2.04704 2.15498 1.92709 2.20108 2.10893 2.18022 1.99403 1.91774 1.93498 1.87948 1.83612 1.97249 1.92377 1.93400 1.95760 1.93329 1.88796 1.85966 1.88777 1.92471 1.98466 1.92425 1.88313 1.85910 1.88309 1.82560 1.92599 1.99718 1.89692 1.93134 1.88482 1.95826 2.07891 2.24584 1.90016 2.20599 2.17700 2.17292 2.22492 1.88534 1.96923 1.92476 1.91705 1.90772 1.88775 1.85339 2.20210 2.02136 2.05972 2.16296 2.07776 2.04245 1.95750 1.93276 1.93349 1.88972 1.88989 1.85690 0.00588 3.13819 2.57971 -1.68127 0.42454 -0.05904 -2.66228 2.47083 -0.13242 2.47667 -0.06087 0.00652 -2.53102 -2.75711 -0.65453 1.45038 -1.54669 0.55589 2.66080 0.96875 3.07133 -1.10694 2.67952 -1.53542 0.56812 1.45454 -2.76040 -0.65686 -1.03319 1.03506 3.13860 -2.34288 0.16808 0.11314 2.62410 -2.48499 0.66213 2.53066 -0.60541 0.10326 -3.03281 -2.29049 0.84152 2.78328 -0.36790 0.25375 -2.89743 -3.13840 0.00319 -0.00241 3.13918 -2.11273 -0.00085 2.11029 1.02887 3.14075 -1.03130 -2.12162 -0.00388 2.11345 1.01997 3.13771 -1.02814 2.26373 0.22649 -1.90331 0.18000 -1.85724 2.29614 -1.91975 2.32619 0.19639 -2.21560 0.94422 -0.14338 3.01644 1.98823 -1.13513 2.97695 -0.16402 -1.24902 1.89319 0.81786 -2.32312 0.03953 -3.09413 -3.12247 0.02706 3.03487 0.89609 -1.14074 -0.08510 -2.22388 2.02247 -3.05945 0.08150 0.07437 -3.06786 -3.12699 0.01409 0.02375 -3.11836 -3.14046 -0.00241 0.00166 3.13971 -0.00073 2.11246 -2.11465 -3.13884 -1.02565 1.03042 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.6560411 0.1009771 0.0943956 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= 1.87D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.17D-07 NBFU= 638 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= 635 634 634 635 635 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634988323900 -965.634988324 1 9.613746770896e+02 -5.748889507849e+03 2.071125977726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15005 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.26% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 3.52D+02 8.78D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 7.58D+01 1.82D+00. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 6.25D-01 9.66D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 2.57D-03 4.73D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 6.49D-06 2.02D-04. 112 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 8.92D-09 6.00D-06. 33 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 1.03D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.26D-14 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 868 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.702 -8.916 218.447 -21.503 -3.654 183.057 447.283 14.301 318.206 -48.527 -11.356 295.423 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42836.500S 2025-01-27T14:32:35.000 -19.17528 -19.11693 -19.11236 -10.31007 -10.26228 -10.24802 -10.20884 -10.20832 -10.19596 -10.19318 -10.19274 -10.18435 -10.18380 -10.18165 -10.17776 -10.17635 -10.17319 -10.17118 -10.16950 -10.16900 -10.16863 -10.16660 -1.11416 -1.04681 -1.02981 -0.89380 -0.87364 -0.81642 -0.80571 -0.77047 -0.75333 -0.74079 -0.71609 -0.70234 -0.69886 -0.68678 -0.67714 -0.63589 -0.58820 -0.58175 -0.56256 -0.55796 -0.54516 -0.52687 -0.50536 -0.49265 -0.48542 -0.47729 -0.47540 -0.46352 -0.45475 -0.44363 -0.44089 -0.43833 -0.43309 -0.43137 -0.42549 -0.41796 -0.41613 -0.41144 -0.40852 -0.40177 -0.39895 -0.39225 -0.39185 -0.38657 -0.38024 -0.37716 -0.37452 -0.37368 -0.36526 -0.36313 -0.35865 -0.33812 -0.32872 -0.31548 -0.31336 -0.29497 -0.28714 -0.25255 -0.23630 -0.23422 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3.79785 3.81297 3.81379 3.82372 3.82933 3.83431 3.83672 3.84297 3.84350 3.86099 3.91820 3.95961 4.04418 4.09917 4.15296 4.16602 4.22726 4.26103 4.27127 4.29913 4.31351 4.39669 4.50174 4.55955 4.56343 4.58964 5.07563 5.10454 5.14251 5.24133 5.30259 5.39386 5.66575 5.75051 5.91188 23.62429 23.68668 23.79831 23.80980 23.83020 23.86490 23.88354 23.88789 23.91897 23.92975 23.95767 23.96300 23.98270 23.98439 23.98916 24.01027 24.15558 24.24019 24.24596 49.93280 50.03176 50.03558 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 0.180970 -0.213537 -0.270738 0.209952 0.636890 -0.065761 -0.503914 -0.545990 -0.086524 -0.620325 0.089689 -0.570901 -0.609168 -0.737518 -0.559504 0.827880 0.920232 -0.428470 -0.677925 -0.081424 -0.202184 -0.664889 0.144521 0.160876 0.150118 0.129217 0.148414 0.135338 0.146488 0.167690 0.090937 0.219642 0.145587 0.134304 0.144476 0.147817 0.136502 0.148134 0.207162 0.192939 0.146997 0.187051 0.171894 0.109903 0.173805 0.130083 0.152359 0.150906 -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 0.180970 -0.213537 -0.270738 0.209952 0.781410 0.095115 -0.076165 -0.096473 0.004413 -0.620325 0.089689 -0.351259 -0.184802 -0.305065 -0.159402 0.827880 0.920232 -0.428470 -0.171984 0.028480 -0.028379 -0.231541 0.00000 1.01796417e+00 9.76937042e-01 1.72688622e-01 3.61701783e+02 -8.91607932e+00 2.18447035e+02 -2.15031655e+01 -3.65367250e+00 1.83057196e+02 -3.6457 -2.0222 -0.0008 -0.0007 0.0002 4.0787 12.2110 17.6951 25.1570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1727 17.6880 25.1557 32.9199 63.9676 68.5454 84.7706 91.9026 99.9852 126.9356 130.5880 140.5731 147.8081 157.7955 163.4790 179.6547 193.9250 200.9682 212.5746 230.1541 251.9714 278.8954 291.0418 303.4656 309.9222 336.6514 350.6558 358.0336 370.6165 399.4042 431.0151 439.3941 457.9647 476.5048 513.0990 527.0468 548.2587 570.9965 608.2007 629.2236 660.8726 707.8891 726.9729 760.5866 788.3055 831.7306 834.7717 840.8215 863.3690 879.1195 927.0805 933.6130 955.0644 966.1565 975.8862 983.8821 994.1730 1004.6189 1012.1676 1013.1712 1028.9274 1038.9144 1051.1766 1064.2982 1068.8754 1069.4402 1091.6063 1099.9077 1103.9006 1107.2596 1134.6940 1140.9077 1166.5458 1178.9582 1189.2066 1211.6478 1215.6027 1260.0033 1273.9536 1315.4278 1317.7483 1335.9111 1350.7371 1355.6110 1368.1014 1372.3450 1403.6649 1412.2020 1413.1485 1416.5205 1418.4876 1424.1593 1430.6254 1456.0747 1460.6240 1471.4068 1474.5671 1475.9138 1482.5267 1487.0395 1489.5680 1489.9713 1492.7077 1493.1062 1499.8022 1512.9855 1514.8724 1647.2057 1705.5925 1722.6538 1758.3442 1771.0154 3001.1462 3005.7052 3009.7344 3014.7702 3022.0840 3023.1002 3043.1290 3048.0746 3049.4035 3062.8469 3064.8599 3067.0621 3071.1181 3076.7449 3084.2234 3093.7814 3106.0031 3110.9152 3118.6130 3118.8160 3128.4109 3128.7140 3133.8099 3162.7896 3170.6149 3181.1368 4.0219 4.0426 3.3027 4.0068 4.2173 3.3359 3.4622 1.7891 3.3003 1.0833 1.1053 2.7778 3.5821 2.8809 2.7101 1.4873 1.4428 1.2648 2.0778 1.8790 1.4555 2.9720 3.7861 3.5442 2.8232 4.6650 3.8984 2.9861 3.3833 2.5962 3.8831 2.4799 3.0875 2.9959 2.7722 2.7223 3.2562 5.0659 3.3828 3.9518 3.9683 4.3098 4.0370 4.1106 4.6387 2.3567 2.5239 2.8060 2.4042 1.9046 3.2939 2.7773 1.6420 1.4075 1.6016 1.6497 1.8718 1.1380 1.5013 1.5352 2.3296 2.0484 1.7921 1.6316 1.7608 2.4040 1.9304 1.6494 2.2339 1.4662 2.3842 1.8541 2.1575 2.5586 1.4693 2.4174 2.3968 2.4778 1.5433 1.9001 1.9888 1.2978 1.4302 1.5752 1.4316 2.1269 1.4094 1.2510 1.3810 1.3071 1.3933 1.2436 1.2424 1.1838 1.7187 1.0458 1.0636 1.0454 1.0830 1.0532 1.0606 1.0566 1.0417 1.0533 1.0938 1.1060 1.1011 6.6497 5.5693 6.2866 11.1889 12.4817 1.0382 1.0362 1.0410 1.0400 1.0377 1.0411 1.0994 1.0990 1.0988 1.0619 1.0840 1.1004 1.0947 1.1015 1.1013 1.0994 1.0988 1.1029 1.0925 1.0958 1.0968 1.0953 1.0872 1.0883 1.0869 1.0891 0.0004 0.0007 0.0012 0.0026 0.0102 0.0092 0.0147 0.0089 0.0194 0.0103 0.0111 0.0323 0.0461 0.0423 0.0427 0.0283 0.0320 0.0301 0.0553 0.0586 0.0544 0.1362 0.1890 0.1923 0.1598 0.3115 0.2824 0.2255 0.2738 0.2440 0.4250 0.2821 0.3815 0.4008 0.4300 0.4455 0.5767 0.9731 0.7373 0.9218 1.0211 1.2724 1.2570 1.4011 1.6984 0.9605 1.0362 1.1688 1.0559 0.8673 1.6680 1.4263 0.8825 0.7741 0.8987 0.9409 1.0900 0.6767 0.9062 0.9285 1.4531 1.3027 1.1667 1.0889 1.1853 1.6199 1.3553 1.1757 1.6039 1.0591 1.8087 1.4220 1.7298 2.0953 1.2243 2.0910 2.0868 2.3177 1.4757 1.9371 2.0347 1.3646 1.5374 1.7055 1.5787 2.3601 1.6362 1.4699 1.6249 1.5453 1.6518 1.4861 1.4981 1.4787 2.1604 1.3340 1.3626 1.3417 1.4024 1.3722 1.3866 1.3820 1.3676 1.3835 1.4497 1.4916 1.4888 10.6304 9.5455 10.9916 20.3820 23.0657 5.5092 5.5154 5.5560 5.5690 5.5839 5.6059 5.9988 6.0157 6.0199 5.8693 5.9994 6.0989 6.0833 6.1434 6.1723 6.2001 6.2456 6.2887 6.2603 6.2797 6.3243 6.3169 6.2910 6.4144 6.4375 6.4936 0.0580 0.1635 0.1408 1.7403 2.0220 1.1623 1.8657 0.3566 2.2453 0.4753 0.3980 0.6952 1.6869 0.6560 1.9378 0.6975 0.5251 0.4401 0.2679 2.9505 0.6168 1.4187 9.6769 1.8025 2.2042 4.4519 2.7912 1.4263 3.5982 0.6563 5.7393 0.4319 3.6329 2.1404 6.1958 0.3819 17.0895 2.6365 3.4975 2.9005 1.0248 1.3097 11.5197 13.9549 13.8738 10.8912 0.1299 21.8280 6.5482 35.1451 17.1189 11.3472 72.7710 0.8963 3.6328 15.3122 13.5050 26.9831 59.7642 49.9882 0.9145 18.5795 4.2547 0.7376 16.5626 49.7935 19.5593 0.5684 37.5864 8.4473 10.1680 193.9511 150.3471 414.0458 1.7095 47.2629 95.0966 48.5785 2.6156 22.1160 69.0115 16.3093 37.3509 26.8402 20.1951 9.5248 97.0614 2.4867 9.9827 15.3491 23.3910 8.2810 7.7294 13.1545 57.3216 0.1847 19.8035 11.9255 26.6159 8.5187 13.8952 8.4673 15.1892 8.1990 2.2210 16.7296 3.8713 45.0987 17.1665 4.0645 199.3127 313.2288 38.8877 40.7284 66.6452 25.8869 43.3848 14.6455 11.6546 30.3858 16.4911 3.7554 8.2292 25.8011 7.5140 40.3234 21.2150 23.2655 18.0319 7.2536 3.7518 24.6847 6.0530 34.1510 16.7193 1.4769 7.6363 0.2664 -0.01 -0.08 -0.00 -0.00 -0.12 -0.01 -0.07 0.05 0.04 -0.05 -0.08 0.02 -0.02 -0.05 -0.00 -0.01 -0.10 -0.00 -0.06 -0.08 0.02 -0.08 -0.07 0.03 0.01 -0.02 -0.01 -0.01 -0.10 -0.00 0.07 0.11 -0.02 -0.02 -0.06 0.00 0.09 0.12 -0.03 0.14 0.25 -0.01 -0.06 -0.03 0.02 0.01 -0.03 -0.02 -0.00 0.02 -0.00 -0.05 0.02 0.02 0.05 -0.05 -0.04 0.02 0.05 -0.01 0.01 0.10 0.00 0.04 0.14 -0.01 -0.01 -0.03 -0.00 0.00 -0.11 -0.01 -0.08 -0.12 0.04 -0.03 -0.09 0.01 -0.08 -0.05 0.03 -0.10 -0.10 0.04 -0.11 -0.05 0.04 -0.08 -0.07 0.03 -0.03 -0.11 -0.02 -0.03 -0.09 0.01 0.06 0.20 0.05 0.04 0.01 -0.03 0.18 0.15 -0.11 0.23 0.29 -0.09 0.12 0.24 0.00 0.11 0.34 0.07 -0.06 -0.03 0.02 -0.09 -0.04 0.04 0.07 -0.03 -0.06 0.05 -0.08 -0.04 0.06 -0.06 -0.05 0.05 0.05 -0.03 -0.02 0.11 0.02 0.07 0.13 -0.03 0.02 0.15 0.00 0.05 0.17 -0.01 -0.01 -0.01 -0.10 0.02 -0.01 -0.08 0.02 -0.02 -0.05 -0.02 -0.00 -0.06 -0.01 -0.02 -0.01 -0.03 0.00 -0.06 -0.06 0.03 -0.06 0.02 -0.02 -0.10 -0.04 -0.01 0.05 -0.00 -0.01 -0.08 -0.00 0.00 0.11 -0.01 0.01 -0.11 -0.04 0.01 0.17 0.09 0.01 0.13 -0.00 -0.02 -0.15 -0.01 0.01 -0.04 0.00 0.00 -0.00 0.01 -0.01 -0.06 -0.02 0.02 -0.01 0.01 0.01 0.09 0.04 0.01 0.15 0.05 0.02 0.26 0.03 -0.04 -0.01 -0.06 0.03 -0.05 -0.07 0.04 -0.11 -0.09 0.04 -0.04 -0.05 0.02 -0.05 0.01 -0.01 -0.15 0.03 -0.03 -0.09 0.06 -0.04 -0.10 -0.10 -0.01 0.05 -0.02 0.06 -0.12 -0.04 0.02 0.23 -0.11 0.00 0.16 -0.02 0.01 0.17 0.11 0.01 0.13 0.12 0.01 0.08 0.09 0.02 0.19 0.04 -0.10 -0.18 -0.04 0.02 -0.22 -0.02 0.03 0.04 -0.04 0.05 -0.02 -0.00 -0.00 -0.01 0.01 0.02 0.12 0.04 -0.00 0.12 0.04 0.03 0.28 0.00 0.05 0.30 0.11 -0.01 0.28 -0.02 0.06 0.03 -0.04 0.03 0.01 -0.01 -0.02 -0.01 0.07 -0.02 -0.06 0.00 -0.07 -0.03 0.00 0.01 -0.01 0.12 -0.01 -0.08 0.12 -0.03 -0.08 -0.03 -0.11 -0.01 -0.02 0.04 0.01 0.04 -0.01 0.02 -0.03 0.05 0.04 -0.02 -0.08 0.03 0.16 0.17 0.03 -0.01 0.04 0.05 -0.04 0.04 0.05 -0.04 0.01 0.03 -0.02 0.01 0.02 -0.06 0.05 0.08 -0.06 -0.02 0.01 -0.07 -0.05 -0.04 -0.09 -0.08 -0.06 -0.00 -0.10 -0.03 -0.01 0.04 -0.00 0.16 0.04 -0.08 0.10 -0.00 -0.06 0.15 -0.06 -0.11 0.15 0.03 -0.09 0.15 -0.08 -0.11 0.09 -0.04 -0.07 -0.12 -0.23 -0.02 -0.04 0.06 0.04 -0.02 -0.03 0.17 -0.11 -0.21 0.02 0.04 -0.05 -0.08 0.22 0.21 -0.09 0.20 0.22 0.03 0.17 0.23 0.17 -0.02 0.07 0.06 0.03 0.03 0.06 -0.06 0.04 0.09 -0.06 0.07 0.07 -0.05 0.04 0.08 -0.07 -0.01 0.03 -0.05 -0.06 -0.06 -0.10 -0.07 -0.04 -0.06 -0.09 -0.10 -0.13 -0.11 -0.08 0.02 -0.04 0.04 0.01 -0.10 0.01 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Allethrin_RR CONF1 gas Redundant internal coordinates found in file. 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0.6560411 0.1009771 0.0943956 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= 1.87D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.17D-07 NBFU= 638 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= 635 634 634 635 635 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634988323858 -965.634988324 1 9.613746761519e+02 -5.748889507708e+03 2.071125978522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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. PT264.900S 2025-01-27T14:33:09.000 -19.17528 -19.11693 -19.11236 -10.31007 -10.26228 -10.24802 -10.20884 -10.20832 -10.19596 -10.19318 -10.19274 -10.18435 -10.18380 -10.18165 -10.17777 -10.17635 -10.17319 -10.17118 -10.16950 -10.16900 -10.16863 -10.16660 -1.11416 -1.04681 -1.02981 -0.89380 -0.87364 -0.81642 -0.80571 -0.77047 -0.75333 -0.74079 -0.71609 -0.70234 -0.69886 -0.68678 -0.67714 -0.63589 -0.58820 -0.58175 -0.56256 -0.55796 -0.54516 -0.52687 -0.50536 -0.49265 -0.48542 -0.47729 -0.47540 -0.46352 -0.45475 -0.44363 -0.44089 -0.43833 -0.43309 -0.43137 -0.42549 -0.41796 -0.41613 -0.41144 -0.40852 -0.40177 -0.39895 -0.39225 -0.39185 -0.38657 -0.38024 -0.37716 -0.37452 -0.37368 -0.36526 -0.36313 -0.35865 -0.33812 -0.32872 -0.31548 -0.31336 -0.29497 -0.28714 -0.25255 -0.23630 -0.23422 -0.06163 -0.01799 -0.01538 -0.00558 0.00268 0.00865 0.01137 0.01432 0.01642 0.02269 0.03163 0.03185 0.03367 0.03757 0.04106 0.04669 0.04769 0.05006 0.05026 0.05391 0.05694 0.05933 0.06422 0.06803 0.06983 0.07653 0.07705 0.07890 0.08030 0.08533 0.08707 0.08871 0.09393 0.09538 0.09951 0.10301 0.10728 0.11098 0.11262 0.11445 0.11730 0.12242 0.12427 0.12836 0.13170 0.13350 0.13612 0.13931 0.14454 0.14541 0.14762 0.15131 0.15303 0.15926 0.16103 0.16621 0.17169 0.17310 0.17488 0.17792 0.17987 0.18101 0.18697 0.18768 0.19051 0.19212 0.19381 0.19872 0.20272 0.20424 0.20725 0.21000 0.21320 0.21395 0.21514 0.21937 0.22273 0.22363 0.22748 0.22834 0.23007 0.23239 0.23435 0.23539 0.23807 0.24107 0.24499 0.24664 0.24904 0.25165 0.25430 0.25825 0.26118 0.26290 0.26781 0.26971 0.27178 0.27445 0.27658 0.28057 0.28130 0.28525 0.28957 0.29356 0.29700 0.30098 0.30202 0.30820 0.31231 0.31502 0.31590 0.32005 0.32408 0.32807 0.33575 0.33838 0.34351 0.34621 0.34795 0.35829 0.36197 0.36561 0.37116 0.37908 0.38648 0.38875 0.39512 0.39833 0.40630 0.41012 0.41379 0.41951 0.42275 0.42707 0.42965 0.43650 0.44227 0.44563 0.45509 0.45781 0.45974 0.46517 0.47628 0.48056 0.48640 0.48893 0.49690 0.50051 0.51915 0.52026 0.53177 0.53706 0.54174 0.54431 0.54892 0.55773 0.56450 0.57051 0.58012 0.58465 0.58857 0.59544 0.60181 0.60654 0.60980 0.61070 0.61286 0.61756 0.61970 0.62156 0.62807 0.63328 0.63704 0.63854 0.64692 0.65245 0.65294 0.65905 0.66153 0.66527 0.66766 0.67087 0.67780 0.68122 0.68767 0.69150 0.69392 0.69806 0.69996 0.70369 0.70960 0.71084 0.71559 0.72251 0.72576 0.73053 0.73428 0.73633 0.73885 0.74485 0.74836 0.75205 0.75417 0.75785 0.76108 0.76881 0.77466 0.79139 0.79957 0.80482 0.80873 0.81341 0.82443 0.83499 0.83835 0.84771 0.86613 0.87269 0.87455 0.89030 0.89411 0.90232 0.91736 0.92706 0.93085 0.93740 0.94699 0.94768 0.96003 0.97179 0.97769 0.98300 1.00234 1.01045 1.01473 1.03485 1.04312 1.05805 1.06994 1.07955 1.08332 1.09238 1.09911 1.10330 1.10943 1.11407 1.13486 1.13926 1.14916 1.17362 1.18745 1.19656 1.21138 1.21956 1.23721 1.25011 1.25229 1.26516 1.27228 1.28515 1.31006 1.32428 1.32677 1.34518 1.35706 1.35976 1.37095 1.38081 1.39361 1.39722 1.39963 1.41126 1.41599 1.43012 1.44728 1.44814 1.45367 1.45449 1.45755 1.45967 1.46343 1.46712 1.47100 1.49616 1.50243 1.50660 1.51122 1.51551 1.51927 1.52646 1.53957 1.55050 1.55503 1.56211 1.56527 1.57113 1.57171 1.57593 1.57857 1.58092 1.59070 1.59669 1.60455 1.60812 1.61689 1.62663 1.62746 1.64315 1.64503 1.65474 1.66350 1.67046 1.67643 1.68026 1.68426 1.69063 1.69978 1.70159 1.70768 1.71111 1.72447 1.72971 1.73272 1.74578 1.74746 1.75572 1.76331 1.76694 1.77460 1.78129 1.78758 1.79322 1.79642 1.81465 1.81666 1.83104 1.83552 1.84874 1.85549 1.86821 1.87638 1.88736 1.89541 1.89958 1.91429 1.91868 1.93669 1.94836 1.95946 1.96201 1.97478 1.99649 2.00411 2.01507 2.02935 2.03647 2.04027 2.04133 2.05055 2.05659 2.06506 2.08297 2.08699 2.09282 2.09970 2.10929 2.11617 2.13392 2.13630 2.14023 2.16122 2.16307 2.17040 2.17316 2.18057 2.19249 2.20782 2.23306 2.24360 2.26410 2.27417 2.28416 2.30337 2.31451 2.32724 2.33875 2.35334 2.35527 2.36106 2.38818 2.39767 2.40696 2.41623 2.42702 2.42957 2.43949 2.44631 2.46034 2.46300 2.47786 2.48638 2.49852 2.50539 2.50780 2.51051 2.51428 2.51981 2.52669 2.53097 2.53806 2.54199 2.54469 2.55270 2.56226 2.56985 2.57507 2.57881 2.58245 2.58790 2.60380 2.61213 2.61809 2.62804 2.64626 2.65189 2.65604 2.66778 2.68254 2.68779 2.70381 2.71538 2.71785 2.73036 2.74390 2.74766 2.75932 2.76807 2.78325 2.79720 2.80746 2.81715 2.83240 2.83899 2.84594 2.85035 2.86691 2.87654 2.88462 2.88887 2.89750 2.91201 2.91911 2.93282 2.93503 2.94762 2.96524 2.96654 2.97058 2.97783 2.99635 3.01537 3.03604 3.04438 3.05249 3.06475 3.07481 3.08499 3.09660 3.11099 3.12739 3.14955 3.15498 3.18192 3.18827 3.21005 3.22730 3.24553 3.24893 3.27381 3.28798 3.30989 3.33945 3.36010 3.37123 3.38179 3.44642 3.47726 3.56574 3.57898 3.58354 3.62351 3.64830 3.67572 3.68735 3.70293 3.75025 3.75700 3.78491 3.78714 3.79785 3.81297 3.81379 3.82372 3.82933 3.83431 3.83672 3.84297 3.84350 3.86099 3.91820 3.95961 4.04418 4.09917 4.15296 4.16602 4.22726 4.26103 4.27127 4.29913 4.31351 4.39669 4.50174 4.55955 4.56343 4.58964 5.07563 5.10454 5.14251 5.24133 5.30259 5.39386 5.66575 5.75051 5.91188 23.62429 23.68668 23.79831 23.80980 23.83020 23.86490 23.88354 23.88789 23.91897 23.92975 23.95767 23.96300 23.98270 23.98439 23.98916 24.01027 24.15558 24.24019 24.24596 49.93280 50.03176 50.03558 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 0.180970 -0.213537 -0.270738 0.209952 0.636890 -0.065761 -0.503914 -0.545990 -0.086524 -0.620325 0.089690 -0.570901 -0.609168 -0.737518 -0.559504 0.827881 0.920232 -0.428471 -0.677925 -0.081423 -0.202185 -0.664889 0.144521 0.160876 0.150118 0.129217 0.148414 0.135338 0.146488 0.167690 0.090937 0.219642 0.145587 0.134304 0.144476 0.147817 0.136502 0.148134 0.207162 0.192939 0.146997 0.187051 0.171894 0.109903 0.173805 0.130083 0.152359 0.150906 -0.00000 2.5874 2.4831 0.4389 3.6129 -131.8978 -136.1075 -137.1962 -14.0821 4.5662 2.3161 3.1694 -1.0403 -2.1290 -14.0821 4.5662 2.3161 45.1490 11.5378 7.8425 28.1676 58.5852 -12.0475 3.9939 -5.4226 -11.2974 -6.2637 -12936.6244 -1773.7067 -776.7719 -419.8216 -91.0846 -73.7110 20.5447 1.3160 -10.7766 -2690.0605 -2390.9163 -418.7939 40.1450 26.4804 9.0587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6349883 RMSD=3.734e-09 Dipole=1.0320436,0.9478589,0.238604 Quadrupole=2.0452661,-0.6986946,-1.3465715,-10.7211246,2.6959696,1.7259671 PG=C01 [X(C19H26O3)] 0 -0.2188224806 -0.5416366054 0.1977622571 0 0.8715176592 0.2421482979 -1.6261985261 0 -4.5102166553 -2.3141790744 0.4031232366 0 2.7196576436 1.5415470581 0.5704654215 0 3.3920168335 0.3338780652 -0.0376355256 0 1.9665246117 0.2059415648 0.5106796325 0 3.1197892407 2.0162714616 1.9559974524 0 2.3238483837 2.6763620102 -0.356094021 0 4.4973810435 -0.4034801993 0.6105632359 0 0.8569594824 -0.0131046499 -0.4416028566 0 5.5646786617 -0.9488268727 0.0091515929 0 -1.4104355722 -0.8198607487 -0.5890536847 0 6.6141443916 -1.6788650598 0.8097486335 0 5.8370603749 -0.9030933307 -1.4724357349 0 -2.1352274948 -2.032885769 -0.0201372612 0 -2.4018589807 0.318784732 -0.4867870124 0 -3.6355157792 -0.1071587064 -0.111420877 0 -3.584804788 -1.5787397464 0.1317550219 0 -1.9532989811 1.7029111531 -0.8135070984 0 -4.8293937063 0.7165973487 0.0274776473 0 -6.0426312296 0.293765059 0.4138727793 0 -7.2381530295 1.1863107622 0.5383154922 0 3.4044973373 0.3565007957 -1.1209425312 0 1.843453717 -0.3009987992 1.4598304334 0 2.3153129621 2.6135025837 2.3958954918 0 3.3362565318 1.1946692459 2.6400240228 0 4.0129019411 2.6461779717 1.8953979101 0 1.4792321963 3.236849956 0.0592809682 0 3.1635683003 3.3703927632 -0.4620045471 0 2.0424632224 2.3207092112 -1.3464326596 0 4.4233879578 -0.512804718 1.6894871324 0 -1.0983092814 -0.9567724537 -1.6270268696 0 7.5984112606 -1.2139434199 0.6774599688 0 6.3837486142 -1.6906817688 1.8771588462 0 6.7106596892 -2.7167906194 0.4694109192 0 5.9184731741 -1.9193388531 -1.8752960351 0 5.0719610318 -0.3772890799 -2.0425238601 0 6.7982526322 -0.4128773818 -1.6666066846 0 -1.7410590922 -2.2821460137 0.9681389826 0 -2.0752455202 -2.9269941908 -0.6421487883 0 -2.7699041424 2.4239092055 -0.8092210807 0 -1.4599404416 1.7211094884 -1.7896692623 0 -1.2031695828 2.0322051201 -0.0858568798 0 -4.7070330854 1.7717780749 -0.208047813 0 -6.1838713163 -0.7550018099 0.6510149667 0 -7.0076286911 2.2229275382 0.2784565609 0 -8.0496544521 0.8411413398 -0.1126222614 0 -7.6326110078 1.1677082496 1.560807882 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2188,-.5416,.1978;.8715,.2421,-1.6262;-4.5102,-2.3142,.4031;2.7197,1.5415,.5705;3.392,.3339,-.0376;1.9665,.2059,.5107;3.1198,2.0163,1.956;2.3238,2.6764,-.3561;4.4974,-.4035,.6106;.857,-.0131,-.4416;5.5647,-.9488,.0092;-1.4104,-.8199,-.5891;6.6141,-1.6789,.8097;5.8371,-.9031,-1.4724;-2.1352,-2.0329,-.0201;-2.4019,.3188,-.4868;-3.6355,-.1072,-.1114;-3.5848,-1.5787,.1318;-1.9533,1.7029,-.8135;-4.8294,.7166,.0275;-6.0426,.2938,.4139;-7.2382,1.1863,.5383;3.4045,.3565,-1.1209;1.8435,-.301,1.4598;2.3153,2.6135,2.3959;3.3363,1.1947,2.64;4.0129,2.6462,1.8954;1.4792,3.2369,.0593;3.1636,3.3704,-.462;2.0425,2.3207,-1.3464;4.4234,-.5128,1.6895;-1.0983,-.9568,-1.627;7.5984,-1.2139,.6775;6.3837,-1.6907,1.8772;6.7107,-2.7168,.4694;5.9185,-1.9193,-1.8753;5.072,-.3773,-2.0425;6.7983,-.4129,-1.6666;-1.7411,-2.2821,.9681;-2.0752,-2.927,-.6421;-2.7699,2.4239,-.8092;-1.4599,1.7211,-1.7897;-1.2032,2.0322,-.0859;-4.707,1.7718,-.208;-6.1839,-.755,.651;-7.0076,2.2229,.2785;-8.0497,.8411,-.1126;-7.6326,1.1677,1.5608; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Allethrin_RR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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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:-.2816,-.5683,.224;.7979,.1049,-1.6499;-4.5467,-2.3853,.5525;2.6259,1.5782,.4518;3.3161,.3418,-.0728;1.8924,.2308,.4838;3.0185,2.1523,1.8014;2.2139,2.6412,-.5499;4.4319,-.3333,.6236;.7866,-.069,-.4506;5.5073,-.9028,.0602;-1.4687,-.917,-.5412;6.567,-1.561,.9081;5.7796,-.9544,-1.4213;-2.1759,-2.0989,.1096;-2.4767,.2113,-.5164;-3.7042,-.206,-.112;-3.632,-1.6566,.231;-2.0484,1.5763,-.9371;-4.91,.6078,-.029;-6.1171,.1946,.3861;-7.3256,1.076,.45;3.3287,.2906,-1.1551;1.7764,-.2119,1.4655;2.2052,2.7663,2.2;3.2467,1.3825,2.5398;3.9023,2.7895,1.6974;1.361,3.2163,-.1732;3.0434,3.3386,-.7034;1.9381,2.2146,-1.5134;4.3591,-.3698,1.7075;-1.1542,-1.1199,-1.5676;7.5444,-1.0919,.7438;6.3364,-1.5033,1.974;6.6789,-2.6182,.6394;5.876,-1.9945,-1.7538;5.0071,-.48,-2.0255;6.7336,-.4646,-1.649;-1.7785,-2.2742,1.1124;-2.1026,-3.0324,-.4499;-2.8754,2.2839,-.9816;-1.5549,1.535,-1.9126;-1.3034,1.9655,-.2341;-4.803,1.6461,-.3361;-6.2431,-.8375,.6944;-7.1102,2.0957,.1198;-8.1317,.6753,-.1753;-7.7202,1.1215,1.4716; 0.6560411 0.1009771 0.0943956 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= 1.87D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.17D-07 NBFU= 638 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= 635 634 634 635 635 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634988323855 -965.634988324 1 9.613746761519e+02 -5.748889507708e+03 2.071125978522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7985 326.41 0.0016 0.000 80 83 0.66469 80 85 -0.14741 81 83 0.15529 -965.495396971 2 Singlet-A 4.3242 286.72 0.0212 0.000 81 83 -0.24106 82 83 0.65867 3 Singlet-A 4.4300 279.87 0.2708 0.000 80 83 -0.13668 81 83 0.61850 81 85 -0.14271 82 83 0.22468 4 Singlet-A 5.2006 238.40 0.0108 0.000 80 83 0.17484 80 84 0.22405 80 85 0.61481 81 85 0.14180 5 Singlet-A 5.2634 235.56 0.1760 0.000 81 84 -0.23178 82 84 0.61451 82 85 -0.14967 82 88 -0.13287 6 Singlet-A 5.3552 231.52 0.1390 0.000 78 83 -0.10604 79 83 -0.27855 79 84 -0.14834 81 84 0.55233 82 84 0.21988 7 Singlet-A 5.4455 227.68 0.0061 0.000 78 83 0.20937 79 83 0.55075 79 84 0.10135 81 84 0.30783 82 84 0.13530 8 Singlet-A 5.5346 224.02 0.0471 0.000 81 86 -0.28181 81 87 -0.18988 82 86 0.54703 82 87 0.24890 9 Singlet-A 5.5925 221.70 0.4251 0.000 81 83 0.12180 81 85 0.23849 82 84 0.11363 82 85 0.59878 10 Singlet-A 5.6584 219.11 0.0024 0.000 81 85 0.17878 81 86 0.44467 81 87 -0.25321 81 89 0.11543 82 85 -0.17748 82 86 0.24798 82 87 -0.27570 PT16823.500S 2025-01-27T15:08:44.000 -19.17528 -19.11693 -19.11236 -10.31007 -10.26228 -10.24802 -10.20884 -10.20832 -10.19596 -10.19318 -10.19274 -10.18435 -10.18380 -10.18165 -10.17777 -10.17635 -10.17319 -10.17118 -10.16950 -10.16900 -10.16863 -10.16660 -1.11416 -1.04681 -1.02981 -0.89380 -0.87364 -0.81642 -0.80571 -0.77047 -0.75333 -0.74079 -0.71609 -0.70234 -0.69886 -0.68678 -0.67714 -0.63589 -0.58820 -0.58175 -0.56256 -0.55796 -0.54516 -0.52687 -0.50536 -0.49265 -0.48542 -0.47729 -0.47540 -0.46352 -0.45475 -0.44363 -0.44089 -0.43833 -0.43309 -0.43137 -0.42549 -0.41796 -0.41613 -0.41144 -0.40852 -0.40177 -0.39895 -0.39225 -0.39185 -0.38657 -0.38024 -0.37716 -0.37452 -0.37368 -0.36526 -0.36313 -0.35865 -0.33812 -0.32872 -0.31548 -0.31336 -0.29497 -0.28714 -0.25255 -0.23630 -0.23422 -0.06163 -0.01799 -0.01538 -0.00558 0.00268 0.00865 0.01137 0.01432 0.01642 0.02269 0.03163 0.03185 0.03367 0.03757 0.04106 0.04669 0.04769 0.05006 0.05026 0.05391 0.05694 0.05933 0.06422 0.06803 0.06983 0.07653 0.07705 0.07890 0.08030 0.08533 0.08707 0.08871 0.09393 0.09538 0.09951 0.10301 0.10728 0.11098 0.11262 0.11445 0.11730 0.12242 0.12427 0.12836 0.13170 0.13350 0.13612 0.13931 0.14454 0.14541 0.14762 0.15131 0.15303 0.15926 0.16103 0.16621 0.17169 0.17310 0.17488 0.17792 0.17987 0.18101 0.18697 0.18768 0.19051 0.19212 0.19381 0.19872 0.20272 0.20424 0.20725 0.21000 0.21320 0.21395 0.21514 0.21937 0.22273 0.22363 0.22748 0.22834 0.23007 0.23239 0.23435 0.23539 0.23807 0.24107 0.24499 0.24664 0.24904 0.25165 0.25430 0.25825 0.26118 0.26290 0.26781 0.26971 0.27178 0.27445 0.27658 0.28057 0.28130 0.28525 0.28957 0.29356 0.29700 0.30098 0.30202 0.30820 0.31231 0.31502 0.31590 0.32005 0.32408 0.32807 0.33575 0.33838 0.34351 0.34621 0.34795 0.35829 0.36197 0.36561 0.37116 0.37908 0.38648 0.38875 0.39512 0.39833 0.40630 0.41012 0.41379 0.41951 0.42275 0.42707 0.42965 0.43650 0.44227 0.44563 0.45509 0.45781 0.45974 0.46517 0.47628 0.48056 0.48640 0.48893 0.49690 0.50051 0.51915 0.52026 0.53177 0.53706 0.54174 0.54431 0.54892 0.55773 0.56450 0.57051 0.58012 0.58465 0.58857 0.59544 0.60181 0.60654 0.60980 0.61070 0.61286 0.61756 0.61970 0.62156 0.62807 0.63328 0.63704 0.63854 0.64692 0.65245 0.65294 0.65905 0.66153 0.66527 0.66766 0.67087 0.67780 0.68122 0.68767 0.69150 0.69392 0.69806 0.69996 0.70369 0.70960 0.71084 0.71559 0.72251 0.72576 0.73053 0.73428 0.73633 0.73885 0.74485 0.74836 0.75205 0.75417 0.75785 0.76108 0.76881 0.77466 0.79139 0.79957 0.80482 0.80873 0.81341 0.82443 0.83499 0.83835 0.84771 0.86613 0.87269 0.87455 0.89030 0.89411 0.90232 0.91736 0.92706 0.93085 0.93740 0.94699 0.94768 0.96003 0.97179 0.97769 0.98300 1.00234 1.01045 1.01473 1.03485 1.04312 1.05805 1.06994 1.07955 1.08332 1.09238 1.09911 1.10330 1.10943 1.11407 1.13486 1.13926 1.14916 1.17362 1.18745 1.19656 1.21138 1.21956 1.23721 1.25011 1.25229 1.26516 1.27228 1.28515 1.31006 1.32428 1.32677 1.34518 1.35706 1.35976 1.37095 1.38081 1.39361 1.39722 1.39963 1.41126 1.41599 1.43012 1.44728 1.44814 1.45367 1.45449 1.45755 1.45967 1.46343 1.46712 1.47100 1.49616 1.50243 1.50660 1.51122 1.51551 1.51927 1.52646 1.53957 1.55050 1.55503 1.56211 1.56527 1.57113 1.57171 1.57593 1.57857 1.58092 1.59070 1.59669 1.60455 1.60812 1.61689 1.62663 1.62746 1.64315 1.64503 1.65474 1.66350 1.67046 1.67643 1.68026 1.68426 1.69063 1.69978 1.70159 1.70768 1.71111 1.72447 1.72971 1.73272 1.74578 1.74746 1.75572 1.76331 1.76694 1.77460 1.78129 1.78758 1.79322 1.79642 1.81465 1.81666 1.83104 1.83552 1.84874 1.85549 1.86821 1.87638 1.88736 1.89541 1.89958 1.91429 1.91868 1.93669 1.94836 1.95946 1.96201 1.97478 1.99649 2.00411 2.01507 2.02935 2.03647 2.04027 2.04133 2.05055 2.05659 2.06506 2.08297 2.08699 2.09282 2.09970 2.10929 2.11617 2.13392 2.13630 2.14023 2.16122 2.16307 2.17040 2.17316 2.18057 2.19249 2.20782 2.23306 2.24360 2.26410 2.27417 2.28416 2.30337 2.31451 2.32724 2.33875 2.35334 2.35527 2.36106 2.38818 2.39767 2.40696 2.41623 2.42702 2.42957 2.43949 2.44631 2.46034 2.46300 2.47786 2.48638 2.49852 2.50539 2.50780 2.51051 2.51428 2.51981 2.52669 2.53097 2.53806 2.54199 2.54469 2.55270 2.56226 2.56985 2.57507 2.57881 2.58245 2.58790 2.60380 2.61213 2.61809 2.62804 2.64626 2.65189 2.65604 2.66778 2.68254 2.68779 2.70381 2.71538 2.71785 2.73036 2.74390 2.74766 2.75932 2.76807 2.78325 2.79720 2.80746 2.81715 2.83240 2.83899 2.84594 2.85035 2.86691 2.87654 2.88462 2.88887 2.89750 2.91201 2.91911 2.93282 2.93503 2.94762 2.96524 2.96654 2.97058 2.97783 2.99635 3.01537 3.03604 3.04438 3.05249 3.06475 3.07481 3.08499 3.09660 3.11099 3.12739 3.14955 3.15498 3.18192 3.18827 3.21005 3.22730 3.24553 3.24893 3.27381 3.28798 3.30989 3.33945 3.36010 3.37123 3.38179 3.44642 3.47726 3.56574 3.57898 3.58354 3.62351 3.64830 3.67572 3.68735 3.70293 3.75025 3.75700 3.78491 3.78714 3.79785 3.81297 3.81379 3.82372 3.82933 3.83431 3.83672 3.84297 3.84350 3.86099 3.91820 3.95961 4.04418 4.09917 4.15296 4.16602 4.22726 4.26103 4.27127 4.29913 4.31351 4.39669 4.50174 4.55955 4.56343 4.58964 5.07563 5.10454 5.14251 5.24133 5.30259 5.39386 5.66575 5.75051 5.91188 23.62429 23.68668 23.79831 23.80980 23.83020 23.86490 23.88354 23.88789 23.91897 23.92975 23.95767 23.96300 23.98270 23.98439 23.98916 24.01027 24.15558 24.24019 24.24596 49.93280 50.03176 50.03558 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 0.180970 -0.213537 -0.270738 0.209952 0.636890 -0.065761 -0.503914 -0.545990 -0.086524 -0.620325 0.089690 -0.570901 -0.609168 -0.737518 -0.559504 0.827881 0.920232 -0.428471 -0.677925 -0.081423 -0.202185 -0.664889 0.144521 0.160876 0.150118 0.129217 0.148414 0.135338 0.146488 0.167690 0.090937 0.219642 0.145587 0.134304 0.144476 0.147817 0.136502 0.148134 0.207162 0.192939 0.146997 0.187051 0.171894 0.109903 0.173805 0.130083 0.152359 0.150906 -0.00000 2.5874 2.4831 0.4389 3.6129 -131.8978 -136.1075 -137.1962 -14.0821 4.5662 2.3161 3.1694 -1.0403 -2.1290 -14.0821 4.5662 2.3161 45.1490 11.5378 7.8425 28.1676 58.5852 -12.0475 3.9939 -5.4226 -11.2974 -6.2637 -12936.6244 -1773.7067 -776.7719 -419.8216 -91.0846 -73.7110 20.5447 1.3160 -10.7766 -2690.0605 -2390.9163 -418.7939 40.1450 26.4804 9.0587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6349883 RMSD=4.252e-09 PG=C01 [X(C19H26O3)] 0 -0.2188224806 -0.5416366054 0.1977622571 0 0.8715176592 0.2421482979 -1.6261985261 0 -4.5102166553 -2.3141790744 0.4031232366 0 2.7196576436 1.5415470581 0.5704654215 0 3.3920168335 0.3338780652 -0.0376355256 0 1.9665246117 0.2059415648 0.5106796325 0 3.1197892407 2.0162714616 1.9559974524 0 2.3238483837 2.6763620102 -0.356094021 0 4.4973810435 -0.4034801993 0.6105632359 0 0.8569594824 -0.0131046499 -0.4416028566 0 5.5646786617 -0.9488268727 0.0091515929 0 -1.4104355722 -0.8198607487 -0.5890536847 0 6.6141443916 -1.6788650598 0.8097486335 0 5.8370603749 -0.9030933307 -1.4724357349 0 -2.1352274948 -2.032885769 -0.0201372612 0 -2.4018589807 0.318784732 -0.4867870124 0 -3.6355157792 -0.1071587064 -0.111420877 0 -3.584804788 -1.5787397464 0.1317550219 0 -1.9532989811 1.7029111531 -0.8135070984 0 -4.8293937063 0.7165973487 0.0274776473 0 -6.0426312296 0.293765059 0.4138727793 0 -7.2381530295 1.1863107622 0.5383154922 0 3.4044973373 0.3565007957 -1.1209425312 0 1.843453717 -0.3009987992 1.4598304334 0 2.3153129621 2.6135025837 2.3958954918 0 3.3362565318 1.1946692459 2.6400240228 0 4.0129019411 2.6461779717 1.8953979101 0 1.4792321963 3.236849956 0.0592809682 0 3.1635683003 3.3703927632 -0.4620045471 0 2.0424632224 2.3207092112 -1.3464326596 0 4.4233879578 -0.512804718 1.6894871324 0 -1.0983092814 -0.9567724537 -1.6270268696 0 7.5984112606 -1.2139434199 0.6774599688 0 6.3837486142 -1.6906817688 1.8771588462 0 6.7106596892 -2.7167906194 0.4694109192 0 5.9184731741 -1.9193388531 -1.8752960351 0 5.0719610318 -0.3772890799 -2.0425238601 0 6.7982526322 -0.4128773818 -1.6666066846 0 -1.7410590922 -2.2821460137 0.9681389826 0 -2.0752455202 -2.9269941908 -0.6421487883 0 -2.7699041424 2.4239092055 -0.8092210807 0 -1.4599404416 1.7211094884 -1.7896692623 0 -1.2031695828 2.0322051201 -0.0858568798 0 -4.7070330854 1.7717780749 -0.208047813 0 -6.1838713163 -0.7550018099 0.6510149667 0 -7.0076286911 2.2229275382 0.2784565609 0 -8.0496544521 0.8411413398 -0.1126222614 0 -7.6326110078 1.1677082496 1.560807882 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2188,-.5416,.1978;.8715,.2421,-1.6262;-4.5102,-2.3142,.4031;2.7197,1.5415,.5705;3.392,.3339,-.0376;1.9665,.2059,.5107;3.1198,2.0163,1.956;2.3238,2.6764,-.3561;4.4974,-.4035,.6106;.857,-.0131,-.4416;5.5647,-.9488,.0092;-1.4104,-.8199,-.5891;6.6141,-1.6789,.8097;5.8371,-.9031,-1.4724;-2.1352,-2.0329,-.0201;-2.4019,.3188,-.4868;-3.6355,-.1072,-.1114;-3.5848,-1.5787,.1318;-1.9533,1.7029,-.8135;-4.8294,.7166,.0275;-6.0426,.2938,.4139;-7.2382,1.1863,.5383;3.4045,.3565,-1.1209;1.8435,-.301,1.4598;2.3153,2.6135,2.3959;3.3363,1.1947,2.64;4.0129,2.6462,1.8954;1.4792,3.2369,.0593;3.1636,3.3704,-.462;2.0425,2.3207,-1.3464;4.4234,-.5128,1.6895;-1.0983,-.9568,-1.627;7.5984,-1.2139,.6775;6.3837,-1.6907,1.8772;6.7107,-2.7168,.4694;5.9185,-1.9193,-1.8753;5.072,-.3773,-2.0425;6.7983,-.4129,-1.6666;-1.7411,-2.2821,.9681;-2.0752,-2.927,-.6421;-2.7699,2.4239,-.8092;-1.4599,1.7211,-1.7897;-1.2032,2.0322,-.0859;-4.707,1.7718,-.208;-6.1839,-.755,.651;-7.0076,2.2229,.2785;-8.0497,.8411,-.1126;-7.6326,1.1677,1.5608; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Allethrin_RR CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1750.8009775718 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 -0.0471128617 0.000000 2.264949 0.000000 4.647595 6.294126 0.000000 3.621219 3.151094 8.195469 0.000000 3.722915 2.980749 8.345764 1.510072 0.000000 2.330779 2.401374 6.950594 1.534479 1.532660 0.000000 4.558576 4.586324 8.909613 1.518278 2.622809 2.587713 0.000000 4.138532 3.106095 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6.856469 6.949367 3.471067 2.571373 1.774287 0.000000 7.729425 9.128739 4.818000 10.406248 11.171066 9.704183 10.793069 10.250933 12.268183 8.802089 13.455698 6.876613 14.547753 13.961405 6.554725 5.681028 4.516459 5.096067 6.178867 3.226861 2.146456 1.096099 11.387168 9.589739 10.087065 11.021864 11.743756 9.463700 11.202726 10.168015 12.173241 7.574484 15.441393 14.308348 14.899996 14.316723 13.295757 14.871593 6.852965 7.245959 5.553467 7.045127 6.693024 3.471708 2.573594 1.774406 1.755261 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:-.2816,-.5683,.224;.7979,.1049,-1.6499;-4.5467,-2.3853,.5525;2.6259,1.5782,.4518;3.3161,.3418,-.0728;1.8924,.2308,.4838;3.0185,2.1523,1.8014;2.2139,2.6412,-.5499;4.4319,-.3333,.6236;.7866,-.069,-.4506;5.5073,-.9028,.0602;-1.4687,-.917,-.5412;6.567,-1.561,.9081;5.7796,-.9544,-1.4213;-2.1759,-2.0989,.1096;-2.4767,.2113,-.5164;-3.7042,-.206,-.112;-3.632,-1.6566,.231;-2.0484,1.5763,-.9371;-4.91,.6078,-.029;-6.1171,.1946,.3861;-7.3256,1.076,.45;3.3287,.2906,-1.1551;1.7764,-.2119,1.4655;2.2052,2.7663,2.2;3.2467,1.3825,2.5398;3.9023,2.7895,1.6974;1.361,3.2163,-.1732;3.0434,3.3386,-.7034;1.9381,2.2146,-1.5134;4.3591,-.3698,1.7075;-1.1542,-1.1199,-1.5676;7.5444,-1.0919,.7438;6.3364,-1.5033,1.974;6.6789,-2.6182,.6394;5.876,-1.9945,-1.7538;5.0071,-.48,-2.0255;6.7336,-.4646,-1.649;-1.7785,-2.2742,1.1124;-2.1026,-3.0324,-.4499;-2.8754,2.2839,-.9816;-1.5549,1.535,-1.9126;-1.3034,1.9655,-.2341;-4.803,1.6461,-.3361;-6.2431,-.8375,.6944;-7.1102,2.0957,.1198;-8.1317,.6753,-.1753;-7.7202,1.1215,1.4716; 0.6560411 0.1009771 0.0943956 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= 1.10D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 3.86D-07 NBFU= 1090 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= 1146 1144 1144 1146 1146 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.641698880359 -965.699220303820 -0.057521423462 -965.699227172798 -0.000006868978 -965.699432390497 -0.000205217699 -965.699476103600 -0.000043713103 -965.699482247026 -0.000006143426 -965.699482670819 -0.000000423793 -965.699482728776 -0.000000057958 -965.699482731381 -0.000000002605 -965.699482731954 -0.000000000573 -965.699482732268 -0.000000000315 -965.699482732280 -0.000000000012 -965.699482732 12 9.611156200618e+02 -5.748950073425e+03 2.071381105921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 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. PT15003.200S 2025-01-27T15:40:30.000 -19.17478 -19.11515 -19.11100 -10.30686 -10.25970 -10.24579 -10.20774 -10.20736 -10.19455 -10.19189 -10.19155 -10.18382 -10.18191 -10.18003 -10.17679 -10.17520 -10.17191 -10.17029 -10.16807 -10.16772 -10.16732 -10.16520 -1.11023 -1.04281 -1.02602 -0.89218 -0.87138 -0.81534 -0.80425 -0.76902 -0.75213 -0.73942 -0.71490 -0.70149 -0.69809 -0.68520 -0.67571 -0.63450 -0.58683 -0.58034 -0.56124 -0.55657 -0.54421 -0.52563 -0.50442 -0.49142 -0.48422 -0.47622 -0.47412 -0.46268 -0.45364 -0.44265 -0.44041 -0.43768 -0.43215 -0.43077 -0.42446 -0.41743 -0.41507 -0.41046 -0.40785 -0.40049 -0.39804 -0.39176 -0.39148 -0.38556 -0.37944 -0.37625 -0.37373 -0.37261 -0.36445 -0.36247 -0.35775 -0.33743 -0.32855 -0.31506 -0.31271 -0.29449 -0.28641 -0.25172 -0.23625 -0.23424 -0.06105 -0.01756 -0.01573 -0.00672 0.00167 0.00825 0.01033 0.01325 0.01534 0.02172 0.03038 0.03067 0.03264 0.03636 0.03968 0.04563 0.04647 0.04874 0.04882 0.05254 0.05556 0.05830 0.06277 0.06648 0.06815 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0.43735 0.44173 0.44394 0.44665 0.44820 0.45019 0.45523 0.45906 0.46129 0.46996 0.47301 0.47887 0.48310 0.48629 0.48896 0.49196 0.49790 0.50453 0.50749 0.51089 0.51686 0.52142 0.52729 0.52929 0.53176 0.53515 0.53915 0.54287 0.54530 0.55013 0.55213 0.55460 0.55634 0.55960 0.56448 0.56791 0.57293 0.57445 0.57901 0.58256 0.58663 0.58732 0.59110 0.59267 0.59424 0.59840 0.60320 0.60709 0.60836 0.61196 0.61317 0.61791 0.61896 0.62292 0.62841 0.62920 0.63550 0.63704 0.64164 0.64432 0.64795 0.64969 0.65227 0.65835 0.66042 0.66140 0.66533 0.66801 0.67025 0.67316 0.67622 0.68021 0.68247 0.68663 0.69482 0.69834 0.70425 0.70528 0.70703 0.71146 0.71974 0.72384 0.72650 0.73138 0.73410 0.73852 0.74313 0.74469 0.74830 0.75123 0.75673 0.75909 0.76604 0.76849 0.78132 0.78269 0.78549 0.79163 0.79295 0.79916 0.80186 0.80596 0.81327 0.81981 0.82854 0.83621 0.83752 0.84461 0.85067 0.85679 0.85780 0.86025 0.86492 0.86996 0.87785 0.88373 0.89221 0.89727 0.89979 0.90131 0.91032 0.91508 0.91715 0.92338 0.93615 0.93717 0.94575 0.95340 0.96284 0.96487 0.96986 0.97440 0.98063 0.98469 0.98834 0.99307 0.99741 1.00163 1.00445 1.01683 1.01913 1.02552 1.02752 1.03272 1.03756 1.04240 1.04901 1.05619 1.06123 1.06591 1.06753 1.07450 1.08082 1.08276 1.08384 1.09296 1.09448 1.10195 1.10323 1.10706 1.11212 1.11369 1.11466 1.11690 1.11888 1.12450 1.12878 1.13330 1.13808 1.14151 1.14641 1.14994 1.15414 1.15579 1.16013 1.17103 1.17417 1.18486 1.18844 1.19094 1.19308 1.19897 1.20253 1.20406 1.21475 1.21605 1.22351 1.22887 1.22973 1.23287 1.24097 1.24389 1.24723 1.25152 1.25889 1.26127 1.26526 1.27227 1.27406 1.27767 1.28228 1.28431 1.28701 1.28926 1.29756 1.29993 1.30647 1.31008 1.31227 1.31542 1.32068 1.32537 1.32991 1.33727 1.33903 1.34584 1.35099 1.35490 1.35982 1.36023 1.36330 1.37028 1.37198 1.37790 1.38563 1.38738 1.39201 1.39979 1.40371 1.40852 1.41349 1.41697 1.42259 1.42504 1.42865 1.43483 1.43856 1.44043 1.45052 1.45101 1.45701 1.45982 1.46568 1.46954 1.47609 1.48026 1.48364 1.49096 1.49390 1.49613 1.50550 1.51526 1.51942 1.52366 1.52455 1.52992 1.53373 1.54264 1.54434 1.55233 1.56026 1.56333 1.57269 1.57598 1.57964 1.58601 1.59264 1.59639 1.60564 1.60855 1.61132 1.62625 1.63590 1.63956 1.64480 1.66125 1.66353 1.66659 1.67404 1.68070 1.68390 1.69103 1.70452 1.70778 1.71986 1.72167 1.72842 1.73551 1.73928 1.74425 1.75035 1.76475 1.77529 1.78436 1.79637 1.80748 1.81055 1.81958 1.82625 1.84301 1.84911 1.85090 1.85700 1.86665 1.87104 1.87787 1.88941 1.90340 1.90601 1.91561 1.91736 1.93412 1.93845 1.94116 1.94944 1.95378 1.96109 1.96945 1.97742 1.98887 1.98951 2.00155 2.01045 2.01645 2.02182 2.02324 2.03029 2.05082 2.05727 2.05924 2.06731 2.07997 2.08197 2.09471 2.10124 2.10893 2.12225 2.12838 2.13800 2.14444 2.15050 2.16986 2.17421 2.18067 2.18394 2.18618 2.20121 2.20937 2.21425 2.22139 2.22629 2.24371 2.25551 2.26374 2.26541 2.27203 2.28411 2.29742 2.30329 2.31383 2.32859 2.33381 2.33750 2.35593 2.36660 2.38205 2.38367 2.38723 2.41463 2.42125 2.43093 2.44989 2.46770 2.47129 2.48156 2.50292 2.52610 2.53208 2.53779 2.55061 2.59077 2.59305 2.61546 2.63869 2.64508 2.65630 2.67338 2.68324 2.69227 2.69377 2.70876 2.72493 2.74313 2.76370 2.77989 2.78380 2.79806 2.80260 2.80647 2.80824 2.81230 2.81855 2.82300 2.82757 2.83708 2.84596 2.85634 2.86473 2.87093 2.88700 2.89071 2.89673 2.90180 2.90494 2.90984 2.91446 2.92524 2.93376 2.93832 2.94516 2.95314 2.96033 2.96873 2.97412 2.98105 2.98427 2.98944 2.99203 2.99993 3.00215 3.01358 3.01774 3.02293 3.03728 3.04077 3.04771 3.05495 3.05726 3.06106 3.06890 3.08257 3.08334 3.08804 3.08891 3.09792 3.10628 3.11692 3.12093 3.12513 3.14211 3.14319 3.15363 3.16558 3.17056 3.17186 3.17709 3.18210 3.19609 3.20511 3.20630 3.21564 3.22318 3.22974 3.23211 3.23854 3.24598 3.25007 3.25232 3.25884 3.26186 3.26681 3.27121 3.27779 3.28604 3.28937 3.29582 3.30006 3.31202 3.31968 3.32120 3.33057 3.33183 3.33990 3.34122 3.34331 3.35664 3.35954 3.36505 3.36673 3.37275 3.38723 3.39450 3.41025 3.41972 3.42371 3.42804 3.44654 3.45526 3.46098 3.47058 3.49945 3.50236 3.50483 3.51470 3.52720 3.53285 3.53908 3.56077 3.56478 3.57228 3.57797 3.58353 3.59284 3.59671 3.59783 3.61666 3.62459 3.62894 3.63807 3.64735 3.65271 3.67778 3.68084 3.68640 3.69349 3.69597 3.70643 3.72231 3.72604 3.73265 3.74015 3.74591 3.75341 3.76345 3.77315 3.77775 3.80052 3.80102 3.82582 3.83189 3.83853 3.85022 3.85638 3.86840 3.88676 3.89923 3.91492 3.91788 3.92585 3.92842 3.94396 3.94530 3.95134 3.97077 3.98290 3.99039 3.99416 4.00765 4.02924 4.04349 4.05157 4.06148 4.06938 4.07322 4.08114 4.09863 4.12027 4.12771 4.13811 4.15500 4.15855 4.17193 4.19439 4.20003 4.20885 4.22948 4.23467 4.24815 4.26304 4.27079 4.27713 4.28240 4.29855 4.31200 4.32200 4.32589 4.33395 4.33541 4.33927 4.34328 4.34691 4.35311 4.35797 4.36123 4.36212 4.37069 4.37382 4.37665 4.38204 4.38370 4.39157 4.39815 4.41531 4.42152 4.42558 4.43387 4.43805 4.44154 4.45335 4.46367 4.47757 4.48933 4.49179 4.49988 4.50786 4.51162 4.52455 4.53263 4.53737 4.55096 4.55261 4.55533 4.56276 4.56414 4.57374 4.58828 4.59053 4.59597 4.61058 4.61949 4.62543 4.63556 4.64995 4.66139 4.66766 4.67270 4.67397 4.69643 4.70074 4.71639 4.73110 4.75232 4.75685 4.77040 4.77458 4.77962 4.78961 4.79702 4.81041 4.81592 4.85090 4.86869 4.87757 4.90005 4.90758 4.93894 4.95512 4.97509 4.99358 5.01593 5.07664 5.10803 5.11553 5.11989 5.13078 5.17651 5.21319 5.23726 5.30145 5.30828 5.34299 5.35649 5.37531 5.41253 5.43363 5.44578 5.46661 5.50238 5.51468 5.53035 5.54590 5.55843 5.57338 5.59525 5.61421 5.63121 5.63672 5.65936 5.66753 5.68770 5.71721 5.72840 5.74223 5.75347 5.75405 5.75863 5.76517 5.77115 5.77375 5.78253 5.78892 5.79820 5.80994 5.81418 5.81984 5.83662 5.84058 5.85418 5.87626 5.90558 5.92394 5.96577 6.01180 6.02573 6.04388 6.11994 6.16737 6.23485 6.34105 6.36735 6.44384 6.60537 6.61892 6.74672 6.96092 7.07090 7.09372 7.11353 7.13019 7.14277 7.16522 7.18418 7.19574 7.22235 7.22589 7.24737 7.26510 7.27988 7.28736 7.28998 7.29574 7.30066 7.32025 7.33793 7.35117 7.35789 7.37444 7.38145 7.39717 7.40275 7.42884 7.43353 7.44475 7.44970 7.45551 7.47168 7.49319 7.50286 7.51187 7.56185 7.57167 7.57489 7.59415 7.61459 7.63673 7.65093 7.66646 7.70618 7.71240 7.72166 7.73912 7.74952 7.75226 7.77507 7.78757 7.80232 7.81056 7.82557 7.85199 7.85954 7.88361 7.92370 7.93203 7.93948 7.96678 7.98764 8.01578 8.03037 8.04364 8.05163 8.05834 8.06751 8.07612 8.08318 8.09926 8.10329 8.11474 8.12210 8.13683 8.15092 8.15620 8.22466 8.23875 8.27395 8.30979 8.33486 8.40683 8.41677 8.45089 8.46219 8.49682 8.60004 8.61559 8.61960 8.64325 8.69432 8.73414 8.75238 8.81129 9.03254 9.28950 14.41316 14.44096 14.45821 14.47476 14.48398 14.50327 14.61757 14.69195 14.70620 14.81318 14.84509 14.97783 15.05587 15.10446 15.22291 24.20495 24.24942 24.32070 24.33218 24.43504 24.43855 24.44662 24.51958 24.52961 24.53143 24.58312 24.66326 24.68330 24.75840 25.09329 25.16674 25.59119 25.73318 25.75861 50.25879 50.45173 50.52202 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 -0.489503 -0.693464 -0.788018 0.312467 0.256762 -0.118207 -0.437987 -0.552698 -0.563687 0.268501 0.425184 0.651474 -0.555763 -0.515975 -0.280930 0.268120 0.285967 -0.121443 -0.603780 -0.027785 -0.123931 -0.531233 0.137259 0.119485 0.143049 0.146852 0.144156 0.145004 0.137370 0.171145 0.125419 0.169431 0.157195 0.126729 0.156336 0.153540 0.154230 0.154111 0.181080 0.157299 0.146194 0.177999 0.199020 0.114382 0.172150 0.129368 0.159457 0.157669 -0.00000 2.5706 2.4453 0.4519 3.5765 -131.9410 -135.9689 -136.8962 -13.8323 4.4712 2.3118 2.9943 -1.0335 -1.9608 -13.8323 4.4712 2.3118 45.0029 10.5602 7.2779 27.9941 57.6300 -12.6490 3.0935 -5.4183 -11.1002 -6.1959 -12943.5453 -1772.1256 -775.4741 -405.4805 -89.6568 -70.6403 20.1808 0.1573 -10.6344 -2686.4156 -2388.6886 -418.6670 40.4639 25.6734 9.3406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6994827 RMSD=2.648e-09 Dipole=1.0252033,0.9327665,0.2426884 Quadrupole=1.9206555,-0.6982244,-1.2224311,-10.5291428,2.6381039,1.7154406 PG=C01 [X(C19H26O3)] 0 -0.2188224806 -0.5416366054 0.1977622571 0 0.8715176592 0.2421482979 -1.6261985261 0 -4.5102166553 -2.3141790744 0.4031232366 0 2.7196576436 1.5415470581 0.5704654215 0 3.3920168335 0.3338780652 -0.0376355256 0 1.9665246117 0.2059415648 0.5106796325 0 3.1197892407 2.0162714616 1.9559974524 0 2.3238483837 2.6763620102 -0.356094021 0 4.4973810435 -0.4034801993 0.6105632359 0 0.8569594824 -0.0131046499 -0.4416028566 0 5.5646786617 -0.9488268727 0.0091515929 0 -1.4104355722 -0.8198607487 -0.5890536847 0 6.6141443916 -1.6788650598 0.8097486335 0 5.8370603749 -0.9030933307 -1.4724357349 0 -2.1352274948 -2.032885769 -0.0201372612 0 -2.4018589807 0.318784732 -0.4867870124 0 -3.6355157792 -0.1071587064 -0.111420877 0 -3.584804788 -1.5787397464 0.1317550219 0 -1.9532989811 1.7029111531 -0.8135070984 0 -4.8293937063 0.7165973487 0.0274776473 0 -6.0426312296 0.293765059 0.4138727793 0 -7.2381530295 1.1863107622 0.5383154922 0 3.4044973373 0.3565007957 -1.1209425312 0 1.843453717 -0.3009987992 1.4598304334 0 2.3153129621 2.6135025837 2.3958954918 0 3.3362565318 1.1946692459 2.6400240228 0 4.0129019411 2.6461779717 1.8953979101 0 1.4792321963 3.236849956 0.0592809682 0 3.1635683003 3.3703927632 -0.4620045471 0 2.0424632224 2.3207092112 -1.3464326596 0 4.4233879578 -0.512804718 1.6894871324 0 -1.0983092814 -0.9567724537 -1.6270268696 0 7.5984112606 -1.2139434199 0.6774599688 0 6.3837486142 -1.6906817688 1.8771588462 0 6.7106596892 -2.7167906194 0.4694109192 0 5.9184731741 -1.9193388531 -1.8752960351 0 5.0719610318 -0.3772890799 -2.0425238601 0 6.7982526322 -0.4128773818 -1.6666066846 0 -1.7410590922 -2.2821460137 0.9681389826 0 -2.0752455202 -2.9269941908 -0.6421487883 0 -2.7699041424 2.4239092055 -0.8092210807 0 -1.4599404416 1.7211094884 -1.7896692623 0 -1.2031695828 2.0322051201 -0.0858568798 0 -4.7070330854 1.7717780749 -0.208047813 0 -6.1838713163 -0.7550018099 0.6510149667 0 -7.0076286911 2.2229275382 0.2784565609 0 -8.0496544521 0.8411413398 -0.1126222614 0 -7.6326110078 1.1677082496 1.560807882