Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF80 water 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 scrf=(smd,Solvent=Water) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3482,.617,-.3003;-.6267,-.1105,1.583;4.6514,2.1681,-.942;-2.59,-1.3496,-.5611;-3.2428,-.204,.153;-1.8698,-.013,-.4604;-2.1243,-2.5334,.2512;-3.061,-1.7392,-1.9411;-4.3892,.5312,-.4167;-.6871,.148,.4022;-5.5047,.8959,.2248;1.6146,.8033,.3399;-6.5951,1.6306,-.4967;-5.7986,.6174,1.6674;2.3306,2.0086,-.2504;2.5244,-.3672,.0589;3.6973,.0299,-.46;3.7026,1.4883,-.6007;2.1224,-1.7487,.4125;4.8823,-.8082,-.795;5.7881,-1.0932,.3678;5.5763,-.7619,1.6356;-3.235,-.3011,1.2332;-1.8282,.5461,-1.3887;-1.8981,-2.2871,1.2861;-2.907,-3.294,.2635;-1.2355,-2.9878,-.1922;-2.2843,-2.3029,-2.4609;-3.9438,-2.378,-1.875;-3.3153,-.8826,-2.5632;-4.3089,.7938,-1.4676;1.4757,.9144,1.4173;-6.7799,2.6061,-.0394;-6.3599,1.7905,-1.5488;-7.5391,1.0822,-.4412;-6.6475,-.0654,1.7579;-4.9647,.1792,2.2123;-6.0881,1.536,2.1836;2.3895,2.8535,.4355;1.8399,2.3585,-1.1618;2.9004,-2.4737,.1829;1.2158,-2.0472,-.1196;1.8977,-1.8157,1.4789;4.5629,-1.7611,-1.227;5.4668,-.321,-1.5806;6.6929,-1.6354,.1111;6.2929,-1.0242,2.403;4.6944,-.2229,1.961; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710947/Gau-1578322.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710947/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Allethrin CONF80 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3362 1.4312 1.2103 1.2162 1.4995 1.5217 1.5093 1.5093 1.5159 1.4762 1.0846 1.4727 1.0845 1.0876 1.0915 1.0923 1.0914 1.0917 1.0888 1.3375 1.0862 1.4998 1.4983 1.5211 1.509 1.092 1.0931 1.0898 1.0931 1.0932 1.0882 1.0928 1.5086 1.0898 1.0926 1.3426 1.4816 1.4651 1.4896 1.088 1.0927 1.092 1.5013 1.094 1.0936 1.3274 1.0856 1.0822 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 119.745 118.5049 119.7914 120.4792 115.7854 112.6988 122.3273 113.7524 118.979 114.0632 115.7544 120.9938 114.4733 120.276 116.4889 114.4753 113.4969 109.3532 111.0354 107.2268 108.1353 107.346 110.29 110.3652 113.0899 107.5881 107.4859 107.8174 126.755 115.8709 117.3735 123.314 110.6501 126.0331 120.6099 125.076 114.3106 110.2501 110.4415 109.9989 104.9857 111.231 109.8369 111.0249 112.2958 110.9632 108.022 106.2861 107.9974 110.3739 113.9982 110.5166 107.5811 106.2696 107.7571 104.1762 113.2933 111.4678 111.3744 108.9774 107.5177 111.6687 121.0135 127.2366 109.5526 127.9862 122.3818 125.5854 125.8864 108.5282 112.1405 111.3263 110.2502 107.9691 108.2022 106.7446 114.3677 110.2837 109.6421 108.4554 108.5699 105.0962 126.59 114.4911 118.9155 120.734 122.7412 116.5248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 1.5713 -177.8456 -145.9779 98.4504 -22.9517 -141.6946 5.476 3.0808 150.2515 1.5129 145.0691 -139.8952 3.661 -25.7451 93.9228 -147.8066 44.6182 164.2861 -77.4433 -172.8857 -53.2178 65.0528 158.7998 -82.4571 38.411 89.8317 -151.4252 -30.5571 -54.5272 64.2158 -174.916 136.8291 -8.9556 -5.4771 -151.2617 135.1347 -44.5768 -153.126 27.1625 -11.4335 168.855 124.873 -54.5245 -165.1119 15.4906 -18.6825 161.92 -179.3345 -0.0522 0.3731 179.6555 -120.0549 0.9984 121.9764 60.5896 -178.3571 -57.3791 -114.4043 6.7963 128.3331 64.9179 -173.8815 -52.3447 -128.899 109.9017 -11.5281 -9.9442 -131.1435 107.4268 108.7977 -12.4016 -133.8313 125.8232 -57.2253 6.997 -176.0515 -112.6788 64.2727 -170.0453 9.9486 -47.5763 132.4177 70.8744 -109.1316 -0.712 176.0711 -177.4301 -0.6469 -177.7404 61.1687 -57.1056 -1.2995 -122.3904 119.3353 173.9613 -6.0326 -3.0367 176.9694 -83.4104 39.1306 154.3904 92.9996 -144.4594 -29.1996 5.3813 -175.3024 -118.1481 61.1682 128.1638 -52.5199 179.434 -0.5932 0.1448 -179.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1782.6148191111 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= 1.45D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.78D-07 NBFU= 639 Berny optimization. local minimum Step number 12 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00201 0.00619 0.00640 0.00747 0.00769 0.00886 0.00955 0.00974 0.01134 0.01140 0.01300 0.01370 0.01382 0.01718 0.01730 0.01828 0.02023 0.02040 0.02403 0.02559 0.02897 0.02915 0.02966 0.03049 0.03051 0.04318 0.04447 0.04494 0.04754 0.04897 0.05456 0.05547 0.05626 0.05704 0.05887 0.05916 0.06352 0.06485 0.06896 0.07061 0.07220 0.07344 0.07388 0.07456 0.07562 0.08370 0.09783 0.09874 0.10389 0.10457 0.12097 0.13543 0.14491 0.15083 0.15935 0.15982 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16009 0.16020 0.16026 0.16051 0.16104 0.16306 0.18345 0.18862 0.21358 0.21921 0.22252 0.22411 0.23074 0.24205 0.24667 0.24837 0.24983 0.25015 0.25024 0.25380 0.25762 0.26032 0.28038 0.29436 0.30309 0.30822 0.31351 0.31552 0.32001 0.32476 0.32732 0.33301 0.33922 0.34316 0.34360 0.34410 0.34441 0.34455 0.34466 0.34485 0.34505 0.34517 0.34559 0.34570 0.34609 0.34628 0.34657 0.34667 0.34820 0.34853 0.34955 0.35026 0.35085 0.35147 0.35223 0.35243 0.35342 0.35421 0.35518 0.35576 0.35700 0.35771 0.37688 0.39416 0.54822 0.55750 0.58735 0.60565 0.94520 0.97941 -4.56493042e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-0.00621 0.00221 -3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.000906 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.213304e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3572 1.4552 1.2191 1.2291 1.5106 1.5382 1.5161 1.5167 1.5308 1.4804 1.0838 1.472 1.0828 1.0898 1.0946 1.0949 1.0943 1.095 1.0906 1.3428 1.087 1.5079 1.5063 1.5263 1.5151 1.0905 1.0966 1.0924 1.0966 1.0964 1.0899 1.0963 1.5158 1.0908 1.093 1.3509 1.486 1.4679 1.4974 1.0898 1.0951 1.0951 1.5112 1.0958 1.0956 1.3319 1.0882 1.0849 1.0857 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.8343 118.0522 120.218 119.7677 115.6974 113.1653 123.2449 113.1788 119.1525 112.7616 116.0725 120.7784 114.7246 120.0426 117.1535 114.2654 112.5114 109.3046 110.5977 108.1132 108.3222 107.853 109.949 109.9745 112.7395 107.8518 108.0015 108.1784 126.817 115.6163 117.5667 123.0383 110.5335 126.4218 120.7648 125.0493 114.1858 109.9953 110.4911 108.4869 105.2858 112.3673 110.2036 110.6445 112.1517 110.6666 108.3587 106.4493 108.3639 110.0529 113.7805 110.1558 108.0084 106.4042 108.1461 103.9949 113.7774 110.9077 110.9665 108.8645 108.2227 111.4684 120.6376 127.8481 109.553 128.1584 122.2368 125.0741 126.0776 108.8483 112.1565 110.4874 109.7223 108.846 108.8747 106.5834 114.8533 110.0841 108.9526 108.4154 108.342 105.7953 126.4981 114.2556 119.2447 120.9658 122.1315 116.9027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 2.1237 -177.0084 -147.5635 96.6207 -24.2893 -142.4158 6.0492 3.296 151.761 1.4754 144.6885 -139.6167 3.5965 -29.9797 90.1369 -151.2643 39.9862 160.1027 -81.2985 -178.0083 -57.8917 60.7071 157.7199 -83.665 37.1492 88.6131 -152.7719 -31.9577 -55.0163 63.5987 -175.5871 135.9786 -10.1387 -5.2631 -151.3804 139.5421 -40.4834 -148.1034 31.8711 -8.0956 171.8789 123.8811 -55.2148 -166.5234 14.3808 -19.4881 161.4161 179.9596 -0.1985 -0.0144 179.8274 -121.1678 -0.0509 121.0881 58.9742 -179.909 -58.77 -120.9862 0.3786 121.9984 58.8648 -179.7704 -58.1506 -127.996 111.1547 -11.129 -8.9424 -129.7916 107.9246 111.0322 -9.8171 -132.1008 125.5696 -56.709 6.8473 -175.4313 -114.5479 63.1735 -171.4957 8.461 -48.779 131.1776 70.222 -109.8214 -1.5066 175.8909 -179.0237 -1.6262 -179.9975 58.3695 -58.8637 -2.6832 -124.3162 118.4506 175.3784 -4.5777 -2.2025 177.8415 -82.984 39.7029 155.2974 94.1164 -143.1967 -27.6022 4.7891 -175.672 -118.7906 60.7483 126.839 -53.6221 179.6445 -0.3553 0.1263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493848067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.3482,.617,-.3003;-.6267,-.1105,1.583;4.6514,2.1681,-.942;-2.59,-1.3496,-.5611;-3.2428,-.204,.153;-1.8698,-.013,-.4604;-2.1243,-2.5334,.2512;-3.061,-1.7392,-1.9411;-4.3892,.5312,-.4167;-.6871,.148,.4022;-5.5047,.8959,.2248;1.6146,.8033,.3399;-6.5951,1.6306,-.4967;-5.7986,.6174,1.6674;2.3306,2.0086,-.2504;2.5244,-.3672,.0589;3.6973,.0299,-.46;3.7026,1.4883,-.6007;2.1224,-1.7487,.4125;4.8823,-.8081,-.795;5.7881,-1.0932,.3678;5.5763,-.7619,1.6356;-3.235,-.3011,1.2332;-1.8282,.5461,-1.3887;-1.8981,-2.2871,1.2861;-2.907,-3.294,.2635;-1.2355,-2.9878,-.1922;-2.2843,-2.3029,-2.4609;-3.9438,-2.378,-1.875;-3.3153,-.8826,-2.5632;-4.3089,.7938,-1.4676;1.4757,.9144,1.4173;-6.7799,2.6061,-.0394;-6.3599,1.7905,-1.5488;-7.5391,1.0822,-.4413;-6.6475,-.0654,1.7579;-4.9647,.1792,2.2123;-6.0881,1.536,2.1836;2.3895,2.8535,.4355;1.8399,2.3585,-1.1618;2.9004,-2.4737,.1829;1.2158,-2.0472,-.1196;1.8977,-1.8157,1.479;4.5629,-1.7612,-1.227;5.4668,-.321,-1.5806;6.6929,-1.6354,.1111;6.2929,-1.0242,2.403;4.6944,-.2229,1.961; 0.000000 2.241969 0.000000 4.619055 6.279035 0.000000 3.545248 3.160314 8.059672 0.000000 3.711423 2.982930 8.315335 1.499463 0.000000 2.311263 2.393807 6.893146 1.521672 1.515858 0.000000 4.042526 3.144354 8.332937 1.509319 2.585837 2.631237 0.000000 4.457192 4.582362 8.703257 1.509274 2.602904 2.567384 2.512773 0.000000 4.739615 4.308990 9.202659 2.606751 1.476250 2.577887 3.868756 3.040184 0.000000 1.336174 1.210260 5.864133 2.606160 2.591807 1.472653 3.046004 3.832516 3.810889 0.000000 5.883040 5.162655 10.301824 3.762385 2.516227 3.808986 4.815408 4.196107 1.337531 4.878525 0.000000 1.431184 2.720968 3.567687 4.808931 4.964251 3.667102 5.012035 5.790370 6.057405 2.393993 7.120843 0.000000 7.019665 6.555857 11.268212 4.992632 3.876345 5.003146 6.155179 5.092365 2.466008 6.157153 1.499778 8.293600 0.000000 6.454030 5.223559 10.881940 4.373787 3.082238 4.512217 5.043145 5.105812 2.517379 5.286563 1.498305 7.533382 2.518820 0.000000 2.422629 4.074008 2.426926 5.965499 6.010111 4.666309 6.381795 6.780439 6.882360 3.604793 7.928220 1.521129 8.937166 8.467430 0.000000 2.415322 3.509738 3.457456 5.244742 5.770298 4.438957 5.132210 6.089265 6.987980 3.270710 8.129606 1.508971 9.352353 8.534001 2.403722 0.000000 3.403954 4.784401 2.390528 6.437719 6.971057 5.567280 6.400558 7.141297 8.102178 4.469997 9.268048 2.361311 10.416250 9.749002 2.413938 1.342628 0.000000 3.478694 5.105585 1.216151 6.903059 7.188191 5.772763 7.131024 7.613099 8.150288 4.698052 9.263203 2.390302 10.299233 9.806871 1.508556 2.294774 1.465144 0.000000 3.041734 3.407486 4.855121 4.828435 5.589103 4.439789 4.321528 5.692642 6.948793 3.389819 8.074744 2.603049 9.393646 8.361471 3.820997 1.481577 2.530827 3.741851 0.000000 4.778501 6.040751 2.988814 7.495591 8.202495 6.806991 7.291308 8.079363 9.375396 5.776370 10.575182 3.816138 11.737466 11.053370 3.839514 2.546213 1.489553 2.589021 3.155952 0.000000 5.741405 6.602400 3.693775 8.433366 9.077094 7.777912 8.043206 9.168105 10.335939 6.593214 11.467558 4.584306 12.708689 11.784143 4.685893 3.357668 2.513550 3.457075 3.724145 1.501285 0.000000 5.742960 6.237250 4.010526 8.476992 8.960185 7.771583 8.022034 9.399450 10.256436 6.448188 11.292771 4.452364 12.586236 11.458190 4.665465 3.457645 2.923828 3.684383 3.794640 2.528178 1.327415 0.000000 4.004209 2.638555 8.545427 2.176001 1.084636 2.194322 2.679742 3.489244 2.178815 2.717313 2.757089 5.053328 4.244386 2.757567 6.205796 5.878282 7.143764 7.395600 5.609819 8.382199 9.099021 8.832439 0.000000 2.434472 3.272031 6.694537 2.204291 2.222706 1.084492 3.501418 2.654707 2.739264 2.160595 4.030184 3.861014 4.969398 5.010828 4.553147 4.677147 5.626815 5.665593 4.910967 6.871544 7.986328 8.104572 3.093748 0.000000 3.999517 2.538157 8.228587 2.184012 2.726050 2.867498 1.087610 3.473786 4.128890 2.859627 4.926020 4.773353 6.370925 4.878018 6.220600 4.974992 6.302853 7.012903 4.149347 7.245151 7.832368 7.636379 2.394604 3.896982 0.000000 5.119616 4.132308 9.403105 2.135742 3.110189 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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:-.3845,-.7101,-.3107;.5717,.1626,1.5485;-4.6931,-2.3381,-.8847;2.4901,1.366,-.6873;3.1967,.296,.1111;1.8251,-.0079,-.4969;1.952,2.5724,.0567;2.9415,1.6882,-2.099;4.3837,-.4362,-.3851;.6497,-.1613,.3758;5.4726,-.7775,.3226;-1.6622,-.882,.3642;6.609,-1.5283,-.3244;5.6893,-.4665,1.7804;-2.3712,-2.1241,-.169;-2.5891,.2739,.0474;-3.7692,-.1598,-.447;-3.7508,-1.6241,-.5488;-2.1795,1.6733,.3335;-4.9773,.6505,-.8022;-5.8844,.9814,.3604;-5.6618,.702,1.6434;3.1532,.4634,1.181;1.8044,-.6279,-1.3844;1.6632,2.3363,1.0807;2.722,3.3496,.0909;1.08,2.9862,-.4601;2.1255,2.1626,-2.6527;3.7814,2.3902,-2.0721;3.2553,.8031,-2.6536;4.3559,-.7207,-1.4339;-1.4815,-.9363,1.4383;6.7837,-2.482,.188;6.4181,-1.7348,-1.38;7.5429,-.9587,-.2472;6.5978,.1343,1.9056;4.8624,.0727,2.2424;5.8505,-1.3927,2.3444;-2.4364,-2.9379,.5544;-1.8734,-2.5027,-1.0654;-2.9486,2.3923,.0523;-1.2545,1.9184,-.199;-1.9642,1.7844,1.4014;-4.674,1.5876,-1.2823;-5.5624,.1069,-1.5521;-6.7959,1.5059,.0809;-6.3754,.9877,2.4089;-4.7677,.1827,1.9746; 0.6479300 0.1073405 0.1021315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.51D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 1.84185595e+00 1.60344733e+00 -5.28597930e-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 0.000734668 0.004129773 -0.011801854 0.000696065 -0.003850202 0.015498719 0.014311979 0.011434367 -0.005287679 -0.000563587 -0.006691038 -0.001671201 -0.006928342 0.002133066 0.005327405 0.006004609 0.005902156 -0.003046022 0.001110791 -0.003190406 0.002566292 -0.000801319 -0.000511506 -0.004531750 0.001830431 0.000710960 -0.002115941 -0.010749525 -0.001393132 -0.006092825 -0.001268161 0.000662836 0.000409901 0.007952788 0.001881676 0.005347175 -0.002191070 0.001725871 -0.002303299 0.000489740 -0.000955418 0.003789772 -0.002083458 0.005634136 0.000767338 -0.002751014 -0.004008349 0.002742481 0.002661763 0.001609622 -0.002879595 -0.010005471 -0.009192123 0.002733040 -0.000236291 -0.003697512 -0.000203836 0.000684677 -0.001303986 -0.002956343 0.002958025 -0.001744032 -0.000779747 -0.000059251 0.000921734 0.004426884 0.001262730 -0.000033999 -0.000581334 0.001100077 -0.000111268 0.001072263 0.000986500 0.002262259 0.001179592 -0.001950898 -0.001211745 -0.000413729 0.001722253 -0.000310811 -0.001119217 0.001849719 -0.001233589 -0.000507803 -0.001761518 -0.001318099 0.000676476 -0.000258912 0.001347598 -0.000286518 0.000354662 -0.000185153 -0.000524962 -0.002142432 -0.000957492 -0.000658711 -0.000232606 0.001981641 0.001458539 0.000718730 0.000117712 -0.001801118 -0.001967230 -0.001477564 0.000517480 -0.002085787 -0.001289875 -0.000215566 0.001310911 -0.000764688 0.000263950 -0.000618598 0.002093832 0.000613570 0.000934072 0.000811771 0.000466533 -0.000416953 -0.000952024 -0.000673756 0.001384349 -0.000555205 -0.000473171 -0.002298534 0.001069369 -0.000558219 -0.000942406 0.000809254 0.001904498 -0.000731363 -0.001304267 -0.000222918 0.000545882 0.001698272 -0.000562049 0.001518290 -0.000945201 -0.000647453 0.001321818 -0.000448835 0.001423805 -0.001400807 0.000699614 -0.000269099 0.015498719 0.003488684 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639679906733 -965.639687877705 -0.000007970971 -965.639687943891 -0.000000066186 -965.639687966024 -0.000000022133 -965.639687970379 -0.000000004356 -965.639687971383 -0.000000001004 -965.639687971328 0.000000000055 -965.639687971418 -0.000000000090 -965.639687971269 0.000000000149 -965.639687971 9 9.613213880530e+02 -5.796568327997e+03 2.094860901208e+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) PT41253.900S 2025-01-27T12:58:39.000 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 0.153217 -0.353844 -0.451081 0.305547 0.558840 -0.110435 -0.617552 -0.581027 -0.105781 -0.327018 0.091470 -0.712342 -0.648546 -0.782146 -0.350406 0.748669 1.083128 -0.332598 -0.748212 -0.875398 0.038142 -0.506846 0.167778 0.191770 0.159839 0.161185 0.159260 0.161889 0.158380 0.151542 0.138706 0.239444 0.158931 0.149083 0.158209 0.168781 0.150697 0.158194 0.221751 0.232138 0.178029 0.194669 0.203177 0.194886 0.186607 0.164043 0.158668 0.156564 -0.00000 -19.17675 -19.12180 -19.12153 -10.31421 -10.26719 -10.24390 -10.20851 -10.19875 -10.18715 -10.18612 -10.18362 -10.17845 -10.17836 -10.17793 -10.17560 -10.16814 -10.16078 -10.15938 -10.15644 -10.15545 -10.15498 -10.15493 -1.11472 -1.04983 -1.03108 -0.88513 -0.87308 -0.80650 -0.80299 -0.76261 -0.74608 -0.73288 -0.71016 -0.69014 -0.68619 -0.68052 -0.67226 -0.63106 -0.57986 -0.56797 -0.56176 -0.55442 -0.53590 -0.51698 -0.50103 -0.49233 -0.48090 -0.47441 -0.46857 -0.46707 -0.45623 -0.44762 -0.44012 -0.43012 -0.42887 -0.42484 -0.41991 -0.41543 -0.40797 -0.39885 -0.39671 -0.39187 -0.38844 -0.38308 -0.38024 -0.37921 -0.37836 -0.36980 -0.36753 -0.36279 -0.35783 -0.35150 -0.34900 -0.32787 -0.31921 -0.31417 -0.29714 -0.28098 -0.27210 -0.26777 -0.26208 -0.22737 -0.06238 -0.01665 0.00109 0.00448 0.01086 0.01445 0.02057 0.02189 0.02302 0.03048 0.03144 0.03758 0.03998 0.04266 0.04923 0.05107 0.05360 0.05580 0.05890 0.06186 0.06422 0.06729 0.07013 0.07415 0.07732 0.08153 0.08416 0.08605 0.08710 0.08956 0.09699 0.09961 0.10172 0.10383 0.10727 0.11200 0.11538 0.12043 0.12455 0.12495 0.12621 0.13024 0.13296 0.13570 0.13844 0.13957 0.14286 0.14420 0.14532 0.15252 0.15359 0.15642 0.15794 0.16336 0.16711 0.16915 0.17257 0.17464 0.17791 0.18304 0.18424 0.18586 0.19000 0.19260 0.19645 0.20010 0.20300 0.20445 0.20537 0.20806 0.21147 0.21188 0.21339 0.21549 0.21900 0.22115 0.22564 0.22835 0.23117 0.23451 0.23713 0.23764 0.23909 0.24469 0.24537 0.24602 0.24777 0.25108 0.25362 0.25555 0.26010 0.26195 0.26551 0.26956 0.27499 0.27622 0.27774 0.28041 0.28338 0.28424 0.28725 0.29087 0.29418 0.29683 0.30063 0.30337 0.30587 0.30949 0.31169 0.31720 0.32020 0.32562 0.32594 0.32967 0.33199 0.34065 0.34765 0.34884 0.35193 0.35825 0.36254 0.36650 0.37032 0.37334 0.37858 0.38203 0.38711 0.38988 0.39772 0.40216 0.40990 0.42156 0.42525 0.42641 0.43496 0.43826 0.43884 0.45168 0.45523 0.45965 0.46267 0.47270 0.48160 0.48701 0.48848 0.49457 0.50976 0.51444 0.52174 0.52705 0.53232 0.53737 0.54380 0.55127 0.55513 0.55975 0.56773 0.57433 0.57691 0.58464 0.58837 0.59252 0.60157 0.61007 0.61302 0.61692 0.62253 0.62776 0.62912 0.63247 0.63866 0.64034 0.64641 0.65073 0.65333 0.66113 0.66419 0.66807 0.66980 0.67920 0.68248 0.68373 0.68503 0.68729 0.69413 0.69757 0.69868 0.70283 0.70578 0.71225 0.71359 0.71830 0.72220 0.72312 0.73021 0.73293 0.73879 0.74252 0.74761 0.74831 0.75498 0.76358 0.76651 0.76874 0.77482 0.77518 0.78647 0.79225 0.79566 0.80005 0.80809 0.81841 0.82475 0.82996 0.83972 0.84176 0.84846 0.85563 0.86532 0.87911 0.88693 0.89709 0.90224 0.91462 0.92400 0.93171 0.93650 0.94229 0.94677 0.96907 0.98505 0.99025 1.00303 1.00608 1.00916 1.04405 1.04859 1.06670 1.07738 1.08180 1.09046 1.10092 1.10627 1.11094 1.12607 1.13116 1.14761 1.14920 1.15662 1.16776 1.18563 1.18882 1.19221 1.20794 1.22171 1.24564 1.24953 1.26129 1.27664 1.28451 1.29150 1.31137 1.31781 1.32855 1.35058 1.36381 1.37616 1.38094 1.38427 1.40333 1.40520 1.41550 1.42409 1.42973 1.43560 1.45445 1.45883 1.46449 1.46922 1.47141 1.47305 1.47839 1.48351 1.49452 1.50380 1.50765 1.51411 1.52151 1.52494 1.53498 1.53538 1.54940 1.56133 1.56783 1.57047 1.57333 1.58544 1.58892 1.59057 1.59944 1.60512 1.61006 1.62150 1.62739 1.63263 1.63794 1.64009 1.64622 1.65772 1.65983 1.66867 1.67777 1.68376 1.68675 1.68913 1.69929 1.70262 1.70999 1.71522 1.71763 1.72459 1.73268 1.73482 1.73995 1.74816 1.75455 1.76473 1.77433 1.78174 1.78715 1.79737 1.80439 1.81013 1.81811 1.82863 1.83345 1.83819 1.85175 1.86031 1.86676 1.87638 1.89280 1.89572 1.90223 1.90390 1.91929 1.92229 1.93869 1.95194 1.95700 1.96748 1.97682 1.98807 2.00007 2.01041 2.02155 2.03466 2.04656 2.04899 2.05639 2.06446 2.07633 2.09584 2.09995 2.10695 2.11312 2.12383 2.13804 2.14312 2.14725 2.16103 2.16637 2.17892 2.18353 2.18772 2.19291 2.21226 2.21975 2.23219 2.23848 2.24598 2.27047 2.29014 2.30263 2.31679 2.32453 2.33504 2.35056 2.36917 2.38230 2.39075 2.40718 2.41956 2.42854 2.44383 2.45263 2.46124 2.47672 2.47843 2.48285 2.48468 2.50414 2.51334 2.51728 2.52789 2.53277 2.54371 2.54827 2.55148 2.55383 2.55738 2.56704 2.57077 2.57648 2.58320 2.58926 2.60104 2.61579 2.61672 2.62938 2.63350 2.64097 2.64974 2.66222 2.66777 2.67560 2.68603 2.69516 2.69756 2.70375 2.72830 2.73529 2.74484 2.75109 2.75669 2.76515 2.77019 2.77694 2.79120 2.80105 2.81449 2.83112 2.83846 2.84694 2.85420 2.85749 2.87427 2.87659 2.88309 2.89070 2.89647 2.90637 2.91818 2.92688 2.93822 2.95003 2.95301 2.96453 2.98194 2.98340 3.00261 3.01811 3.05465 3.06243 3.07473 3.07685 3.09129 3.10826 3.11371 3.13435 3.14815 3.16130 3.16460 3.19586 3.20718 3.21695 3.22786 3.23710 3.25325 3.26846 3.29191 3.31126 3.34205 3.35159 3.36774 3.37134 3.45393 3.50264 3.52931 3.54759 3.58141 3.61884 3.65865 3.66882 3.68594 3.70537 3.76393 3.76922 3.78119 3.80492 3.81619 3.82143 3.83191 3.83629 3.84325 3.84649 3.85620 3.85904 3.86897 3.89413 3.92646 3.99208 4.05036 4.09810 4.15391 4.16872 4.21084 4.26565 4.28126 4.30387 4.31548 4.40576 4.45133 4.53487 4.57078 4.59838 5.07153 5.10261 5.13648 5.21201 5.28582 5.38512 5.66436 5.73362 5.90835 23.65053 23.69695 23.77625 23.80714 23.83150 23.86124 23.88442 23.89582 23.90739 23.94161 23.95137 23.97728 23.99689 23.99974 24.00508 24.01853 24.19772 24.24976 24.27293 49.93005 50.01758 50.02291 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 0.123567 -0.345657 -0.455610 0.289400 0.571325 -0.125103 -0.602344 -0.566923 -0.167786 -0.355105 0.136029 -0.673225 -0.644833 -0.775429 -0.363213 0.721491 1.110375 -0.316522 -0.736111 -0.901913 0.038401 -0.511024 0.169050 0.193260 0.156883 0.163411 0.158831 0.164227 0.160628 0.153480 0.139495 0.239715 0.158500 0.150722 0.160188 0.164987 0.151877 0.162322 0.223869 0.232377 0.180141 0.196165 0.205781 0.194869 0.187012 0.165429 0.160163 0.156825 -0.00000 1.92348572e+00 1.65166823e+00 -4.04673908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8890 4.1981 -1.0286 6.5257 -146.7618 -138.1131 -135.5755 -23.8739 -7.3777 -7.0390 -6.6116 2.0370 4.5746 -23.8739 -7.3777 -7.0390 205.8172 19.7035 -7.0485 46.9093 123.2719 34.0662 2.0934 -2.5057 8.8329 27.0931 -12714.6318 -1637.8489 -946.8138 -825.2863 5.6602 -97.2370 -48.0857 -23.5122 5.7144 -2584.1889 -2176.5004 -423.1043 -130.7724 -38.3545 -23.9906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.639688 2.418E-9 1.169E-5 -5.7249952,2.8463975,2.8785978,-17.2756257,6.5199891,5.0987533 C01 [X(C19H26O3)] -1.9585402 -1.6284991 -0.3219896 0.000016742 0.000032379 -0.000048457 -0.000009918 0.000001084 -0.000030671 -0.000007051 -0.000004771 0.000008977 0.000002895 0.000001525 0.000016587 0.000011055 -0.000016896 -0.000003376 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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:.3338,.655,-.3489;-.646,-.0948,1.5511;4.6788,2.1546,-.9942;-2.5851,-1.3749,-.6235;-3.2698,-.248,.1135;-1.8903,-.0076,-.5051;-2.0756,-2.5508,.1865;-3.04,-1.7629,-2.0173;-4.4391,.4822,-.426;-.7139,.1669,.3624;-5.5219,.8851,.2584;1.6134,.835,.3204;-6.6398,1.6246,-.4324;-5.7491,.6581,1.73;2.3509,2.0306,-.2765;2.5152,-.3564,.0698;3.7058,.0239,-.4429;3.7201,1.4806,-.6237;2.0741,-1.729,.4295;4.8966,-.8307,-.7494;5.7933,-1.1181,.4325;5.5737,-.765,1.6978;-3.2327,-.3583,1.191;-1.8537,.5629,-1.4247;-1.7841,-2.2662,1.1974;-2.8627,-3.3079,.2598;-1.2117,-3.011,-.304;-2.2333,-2.2843,-2.5417;-3.8953,-2.4438,-1.9557;-3.3328,-.9024,-2.6201;-4.4024,.7089,-1.4884;1.4312,.9512,1.3893;-6.7946,2.6082,.0272;-6.4418,1.7695,-1.4969;-7.5863,1.0806,-.3279;-6.6709,.085,1.8841;-4.9354,.1266,2.2235;-5.8911,1.6168,2.2426;2.4324,2.8806,.4022;1.8638,2.371,-1.1939;2.8278,-2.4789,.1903;1.1452,-1.9822,-.0924;1.8537,-1.7775,1.5011;4.5738,-1.7855,-1.1794;5.4954,-.3414,-1.5255;6.6937,-1.6769,.1851;6.279,-1.0246,2.4802;4.6905,-.209,1.9972; Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF80 water 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:.3338,.655,-.3489;-.646,-.0948,1.5511;4.6788,2.1546,-.9942;-2.5851,-1.3749,-.6235;-3.2698,-.248,.1135;-1.8903,-.0076,-.5051;-2.0756,-2.5508,.1865;-3.04,-1.7629,-2.0173;-4.4391,.4822,-.4259;-.7139,.1669,.3624;-5.522,.8851,.2584;1.6134,.835,.3204;-6.6398,1.6246,-.4324;-5.7491,.6581,1.73;2.3509,2.0306,-.2765;2.5152,-.3564,.0698;3.7058,.0239,-.4429;3.7201,1.4806,-.6237;2.0741,-1.729,.4295;4.8966,-.8307,-.7494;5.7933,-1.1181,.4325;5.5737,-.765,1.6978;-3.2327,-.3583,1.191;-1.8537,.5629,-1.4247;-1.7841,-2.2662,1.1974;-2.8627,-3.3079,.2598;-1.2117,-3.011,-.304;-2.2333,-2.2843,-2.5417;-3.8953,-2.4438,-1.9557;-3.3328,-.9024,-2.6201;-4.4024,.7089,-1.4884;1.4312,.9512,1.3893;-6.7946,2.6082,.0272;-6.4418,1.7695,-1.4969;-7.5863,1.0806,-.3279;-6.6709,.085,1.8841;-4.9354,.1266,2.2235;-5.8911,1.6168,2.2426;2.4324,2.8806,.4022;1.8638,2.371,-1.1939;2.8278,-2.4789,.1903;1.1452,-1.9822,-.0924;1.8537,-1.7775,1.5011;4.5738,-1.7855,-1.1794;5.4954,-.3414,-1.5255;6.6937,-1.6769,.1851;6.279,-1.0246,2.4802;4.6905,-.209,1.9972; Optimization Allethrin CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3572 1.4552 1.2191 1.2291 1.5106 1.5382 1.5161 1.5167 1.5308 1.4804 1.0838 1.472 1.0828 1.0898 1.0946 1.0949 1.0943 1.095 1.0906 1.3428 1.087 1.5079 1.5063 1.5263 1.5151 1.0905 1.0966 1.0924 1.0966 1.0964 1.0899 1.0963 1.5158 1.0908 1.093 1.3509 1.486 1.4679 1.4974 1.0898 1.0951 1.0951 1.5112 1.0958 1.0956 1.3319 1.0882 1.0849 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.8343 118.0522 120.218 119.7677 115.6974 113.1653 123.2449 113.1788 119.1525 112.7616 116.0725 120.7784 114.7246 120.0426 117.1535 114.2654 112.5114 109.3046 110.5977 108.1132 108.3222 107.853 109.949 109.9745 112.7395 107.8518 108.0015 108.1784 126.817 115.6163 117.5667 123.0383 110.5335 126.4218 120.7648 125.0493 114.1858 109.9953 110.4911 108.4869 105.2858 112.3673 110.2036 110.6445 112.1517 110.6666 108.3587 106.4493 108.3639 110.0529 113.7805 110.1558 108.0084 106.4042 108.1461 103.9949 113.7774 110.9077 110.9665 108.8645 108.2227 111.4684 120.6376 127.8481 109.553 128.1584 122.2368 125.0741 126.0776 108.8483 112.1565 110.4874 109.7223 108.846 108.8747 106.5834 114.8533 110.0841 108.9526 108.4154 108.342 105.7953 126.4981 114.2556 119.2447 120.9658 122.1315 116.9027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 2.1237 -177.0084 -147.5635 96.6207 -24.2893 -142.4158 6.0492 3.296 151.761 1.4754 144.6885 -139.6167 3.5965 -29.9797 90.1369 -151.2643 39.9862 160.1027 -81.2985 -178.0083 -57.8917 60.7071 157.7199 -83.665 37.1492 88.6131 -152.7719 -31.9577 -55.0163 63.5987 -175.5871 135.9786 -10.1387 -5.2631 -151.3804 139.5421 -40.4834 -148.1034 31.8711 -8.0956 171.8789 123.8811 -55.2148 -166.5234 14.3808 -19.4881 161.4161 179.9596 -0.1985 -0.0144 179.8274 -121.1678 -0.0509 121.0881 58.9742 -179.909 -58.77 -120.9862 0.3786 121.9984 58.8648 -179.7704 -58.1506 -127.996 111.1547 -11.129 -8.9424 -129.7916 107.9246 111.0322 -9.8171 -132.1008 125.5696 -56.709 6.8473 -175.4313 -114.5479 63.1735 -171.4957 8.461 -48.779 131.1776 70.222 -109.8214 -1.5066 175.8909 -179.0237 -1.6262 -179.9975 58.3695 -58.8637 -2.6832 -124.3162 118.4506 175.3784 -4.5777 -2.2025 177.8415 -82.984 39.7029 155.2974 94.1164 -143.1967 -27.6022 4.7891 -175.672 -118.7906 60.7483 126.839 -53.6221 179.6445 -0.3553 0.1263 -179.8735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00115 0.00140 0.00153 0.00171 0.00195 0.00215 0.00245 0.00262 0.00295 0.00712 0.00821 0.01254 0.01387 0.01475 0.01788 0.01849 0.01896 0.01923 0.01968 0.02118 0.02462 0.02498 0.02632 0.02987 0.03147 0.03422 0.03702 0.03857 0.03975 0.04356 0.04411 0.04543 0.04546 0.04616 0.04635 0.04835 0.05250 0.05427 0.05443 0.05554 0.05617 0.05746 0.05861 0.06093 0.06286 0.06374 0.06644 0.06730 0.08460 0.08829 0.09433 0.10250 0.11118 0.11859 0.11928 0.12027 0.12107 0.12171 0.12229 0.12378 0.12877 0.13206 0.13280 0.13618 0.13933 0.13974 0.14081 0.14223 0.14407 0.14642 0.14731 0.15003 0.15430 0.15642 0.17018 0.17090 0.17773 0.18203 0.18488 0.19291 0.19615 0.20396 0.20596 0.21100 0.22264 0.22491 0.23050 0.23286 0.23552 0.25383 0.26103 0.26513 0.27688 0.28486 0.29949 0.31051 0.31499 0.31700 0.31809 0.31821 0.32282 0.32314 0.32421 0.32453 0.32696 0.32813 0.32818 0.32899 0.32998 0.33223 0.33382 0.33558 0.33567 0.33675 0.34024 0.34041 0.34217 0.34295 0.34448 0.34487 0.34675 0.34735 0.34785 0.34877 0.35043 0.35098 0.35581 0.35681 0.36219 0.37797 0.38183 0.44853 0.53836 0.61003 0.61846 0.73148 0.78103 Angle between quadratic step and forces= 78.77 degrees. 1 2 0.00052466 0.00000024 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56476 2.74989 2.30372 2.32271 2.85455 2.90682 2.86496 2.86608 2.89276 2.79751 2.04807 2.78169 2.04625 2.05946 2.06845 2.06909 2.06796 2.06916 2.06102 2.53754 2.05406 2.84944 2.84644 2.88430 2.86311 2.06082 2.07236 2.06439 2.07228 2.07189 2.05971 2.07180 2.86443 2.06131 2.06552 2.55288 2.80808 2.77390 2.82971 2.05938 2.06952 2.06946 2.85578 2.07076 2.07032 2.51684 2.05638 2.05018 2.05167 2.07405 2.06040 2.09820 2.09034 2.01930 1.97511 2.15103 1.97534 2.07960 1.96806 2.02585 2.10798 2.00232 2.09514 2.04471 1.99431 1.96369 1.90773 1.93029 1.88693 1.89058 1.88239 1.91897 1.91942 1.96768 1.88237 1.88498 1.88807 2.21337 2.01788 2.05193 2.14742 1.92917 2.20648 2.10774 2.18252 1.99292 1.91978 1.92843 1.89345 1.83758 1.96118 1.92341 1.93111 1.95742 1.93150 1.89122 1.85789 1.89131 1.92079 1.98584 1.92258 1.88510 1.85710 1.88751 1.81505 1.98579 1.93571 1.93673 1.90004 1.88884 1.94549 2.10552 2.23137 1.91206 2.23679 2.13343 2.18295 2.20047 1.89976 1.95750 1.92837 1.91501 1.89972 1.90022 1.86023 2.00457 1.92133 1.90158 1.89221 1.89092 1.84648 2.20781 1.99414 2.08121 2.11125 2.13160 2.04034 0.03707 -3.08938 -2.57547 1.68635 -0.42393 -2.48562 0.10558 0.05753 2.64873 0.02575 2.52529 -2.43677 0.06277 -0.52324 1.57319 -2.64006 0.69789 2.79432 -1.41893 -3.10683 -1.01040 1.05954 2.75273 -1.46023 0.64838 1.54659 -2.66637 -0.55777 -0.96022 1.11001 -3.06457 2.37327 -0.17695 -0.09186 -2.64209 2.43547 -0.70657 -2.58489 0.55626 -0.14129 2.99985 2.16213 -0.96368 -2.90638 0.25099 -0.34013 2.81724 3.14089 -0.00347 -0.00025 3.13858 -2.11478 -0.00089 2.11339 1.02929 -3.14000 -1.02573 -2.11161 0.00661 2.12927 1.02738 -3.13759 -1.01492 -2.23395 1.94002 -0.19424 -0.15607 -2.26529 1.88364 1.93788 -0.17134 -2.30559 2.19160 -0.98976 0.11951 -3.06185 -1.99924 1.10259 -2.99316 0.14767 -0.85135 2.28948 1.22560 -1.91674 -0.02630 3.06988 -3.12455 -0.02838 -3.14155 1.01874 -1.02736 -0.04683 -2.16973 2.06735 3.06093 -0.07990 -0.03844 3.10392 -1.44834 0.69295 2.71045 1.64264 -2.49925 -0.48175 0.08359 -3.06605 -2.07329 1.06026 2.21376 -0.93588 3.13539 -0.00620 0.00220 -3.13939 0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 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-0.48163 0.08364 -3.06599 -2.07326 1.06029 2.21382 -0.93581 3.13540 -0.00619 0.00221 -3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.002270 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.372037e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1774.7794858715 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 -0.0492808260 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.265457 0.000000 4.641560 6.316020 0.000000 3.565946 3.182378 8.084504 0.000000 3.743685 2.995731 8.377316 1.510565 0.000000 2.326010 2.404955 6.933108 1.538221 1.530780 0.000000 4.045857 3.152379 8.316059 1.516072 2.595046 2.642017 0.000000 4.473534 4.609488 8.716276 1.516666 2.624537 2.586433 2.531369 0.000000 4.776715 4.316182 9.287449 2.631575 1.480377 2.596658 3.893629 3.087183 0.000000 1.357214 1.219076 5.905358 2.617299 2.601211 1.472005 3.044792 3.846771 3.820705 0.000000 5.891697 5.138699 10.355498 3.809234 2.525302 3.816888 4.866999 4.283811 1.342809 4.862456 0.000000 1.455180 2.735690 3.586979 4.837526 5.006074 3.696925 5.008978 5.819595 6.108536 2.421687 7.135774 0.000000 7.041248 6.543427 11.344967 5.047191 3.893804 5.022678 6.216823 5.190976 2.479552 6.154061 1.507860 8.324989 0.000000 6.428353 5.161408 10.881251 4.436524 3.095337 4.508756 5.116013 5.219507 2.528854 5.240616 1.506270 7.498260 2.530520 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0.6479300 0.1073405 0.1021315 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= 1.51D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639687971370 -965.639687971 1 9.613213880728e+02 -5.796568325636e+03 2.094860898827e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.47D+02 5.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.03D+01 1.41D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 2.85D-01 6.47D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 8.86D-04 2.57D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.01D-06 1.08D-04. 111 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 3.22D-09 3.78D-06. 35 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 4.49D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.92D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 869 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.281 9.409 317.382 32.412 3.393 315.383 379.200 16.635 314.465 38.423 4.336 325.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT46737.700S 2025-01-27T14:38:13.000 -19.17675 -19.12180 -19.12153 -10.31421 -10.26719 -10.24390 -10.20851 -10.19875 -10.18715 -10.18612 -10.18362 -10.17845 -10.17836 -10.17793 -10.17560 -10.16814 -10.16078 -10.15938 -10.15644 -10.15545 -10.15498 -10.15493 -1.11472 -1.04983 -1.03108 -0.88513 -0.87308 -0.80650 -0.80299 -0.76261 -0.74608 -0.73288 -0.71016 -0.69014 -0.68619 -0.68052 -0.67226 -0.63106 -0.57986 -0.56797 -0.56176 -0.55442 -0.53590 -0.51698 -0.50103 -0.49233 -0.48090 -0.47441 -0.46857 -0.46707 -0.45623 -0.44762 -0.44012 -0.43012 -0.42887 -0.42484 -0.41991 -0.41543 -0.40797 -0.39885 -0.39671 -0.39187 -0.38844 -0.38308 -0.38024 -0.37921 -0.37836 -0.36980 -0.36753 -0.36279 -0.35783 -0.35150 -0.34900 -0.32787 -0.31921 -0.31417 -0.29714 -0.28098 -0.27210 -0.26777 -0.26208 -0.22737 -0.06238 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2.21226 2.21975 2.23219 2.23848 2.24598 2.27047 2.29014 2.30263 2.31679 2.32453 2.33504 2.35056 2.36917 2.38230 2.39075 2.40718 2.41956 2.42854 2.44383 2.45263 2.46124 2.47672 2.47843 2.48285 2.48468 2.50414 2.51334 2.51728 2.52789 2.53277 2.54371 2.54827 2.55148 2.55383 2.55738 2.56704 2.57077 2.57648 2.58320 2.58926 2.60104 2.61579 2.61672 2.62938 2.63350 2.64097 2.64974 2.66222 2.66777 2.67560 2.68603 2.69516 2.69756 2.70375 2.72830 2.73529 2.74484 2.75109 2.75669 2.76515 2.77019 2.77694 2.79120 2.80105 2.81449 2.83112 2.83846 2.84694 2.85420 2.85749 2.87427 2.87659 2.88309 2.89070 2.89647 2.90637 2.91818 2.92688 2.93822 2.95003 2.95301 2.96453 2.98194 2.98340 3.00261 3.01811 3.05465 3.06243 3.07473 3.07685 3.09129 3.10826 3.11371 3.13435 3.14815 3.16130 3.16460 3.19586 3.20718 3.21695 3.22786 3.23710 3.25325 3.26846 3.29191 3.31126 3.34205 3.35159 3.36774 3.37134 3.45393 3.50264 3.52931 3.54759 3.58141 3.61884 3.65865 3.66882 3.68594 3.70537 3.76393 3.76922 3.78119 3.80492 3.81619 3.82143 3.83191 3.83629 3.84325 3.84649 3.85620 3.85904 3.86897 3.89413 3.92646 3.99208 4.05036 4.09810 4.15391 4.16872 4.21084 4.26565 4.28126 4.30387 4.31548 4.40576 4.45133 4.53487 4.57078 4.59838 5.07153 5.10261 5.13648 5.21201 5.28582 5.38512 5.66436 5.73362 5.90835 23.65053 23.69695 23.77625 23.80714 23.83150 23.86124 23.88442 23.89582 23.90739 23.94161 23.95137 23.97728 23.99689 23.99974 24.00508 24.01853 24.19772 24.24976 24.27293 49.93005 50.01758 50.02291 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 0.123567 -0.345657 -0.455610 0.289400 0.571325 -0.125103 -0.602344 -0.566923 -0.167786 -0.355105 0.136029 -0.673225 -0.644833 -0.775429 -0.363213 0.721491 1.110375 -0.316522 -0.736111 -0.901913 0.038401 -0.511024 0.169050 0.193260 0.156883 0.163411 0.158831 0.164227 0.160628 0.153480 0.139495 0.239715 0.158500 0.150722 0.160188 0.164987 0.151877 0.162322 0.223869 0.232377 0.180141 0.196165 0.205781 0.194869 0.187012 0.165429 0.160163 0.156825 -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 0.123567 -0.345657 -0.455610 0.289400 0.740375 0.068156 -0.123218 -0.088588 -0.028291 -0.355105 0.136029 -0.433510 -0.175423 -0.296244 0.093033 0.721491 1.110375 -0.316522 -0.154023 -0.520032 0.203830 -0.194035 0.00000 1.92348592e+00 1.65166805e+00 -4.04673568e-01 3.97280524e+02 9.40891715e+00 3.17381544e+02 3.24123405e+01 3.39342490e+00 3.15383169e+02 -9.0867 -4.0073 -0.0006 -0.0004 0.0008 4.6454 15.7077 20.4964 24.6343 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 15.5670 19.8756 24.5247 32.4029 39.9428 65.5140 78.8467 82.7167 100.8721 117.3136 126.7035 130.7077 141.4169 156.1103 170.2970 182.5581 191.5946 213.8167 229.2298 243.4826 273.7718 287.8281 300.4439 308.6675 315.1858 343.0080 356.4810 374.7891 399.3808 436.3806 445.5617 470.9149 491.2915 510.0756 535.9915 547.3770 554.7999 594.4591 611.0688 635.1530 656.0739 680.2437 740.9807 763.0463 793.3414 832.7856 836.5614 854.2947 878.1622 893.7631 916.2997 928.3950 942.3857 959.2290 968.3382 974.3089 977.8112 987.6723 1005.7048 1010.7867 1029.4870 1031.5943 1047.1495 1050.2599 1061.4124 1062.1886 1076.3251 1087.4686 1097.1415 1098.0900 1115.8767 1126.7496 1158.3543 1169.2493 1186.4164 1209.7733 1212.3372 1235.6447 1258.2049 1278.3420 1311.6814 1315.7220 1321.1976 1331.9085 1345.3169 1361.5117 1375.0140 1392.3185 1405.9080 1407.8011 1409.1455 1410.4767 1416.9079 1427.0695 1436.6036 1449.4497 1451.1302 1456.5239 1464.6915 1470.9512 1471.6918 1474.2046 1476.6471 1477.3791 1479.0755 1487.0563 1496.6036 1650.2912 1684.2011 1688.1782 1698.3041 1713.8747 3003.1461 3011.2155 3019.7087 3023.6314 3025.0358 3026.8431 3045.9254 3050.0044 3053.0979 3066.4555 3073.5221 3075.0399 3076.8455 3093.1790 3093.3185 3113.0901 3116.9072 3117.7917 3123.3064 3123.5404 3127.5061 3136.4952 3137.9385 3165.0355 3176.8922 3209.7945 4.4161 4.1168 3.7849 3.3834 4.5684 4.4608 3.8617 3.9228 3.2338 2.0057 2.6717 1.1910 2.6929 2.6936 1.1305 1.4089 1.3596 1.9818 2.2678 1.3763 3.5423 3.6259 2.5624 2.8999 3.1576 4.1006 2.9962 3.5676 2.4873 2.7578 2.9076 2.6141 2.9455 2.7371 3.2263 2.6870 1.5443 2.8790 3.5865 3.9884 3.9405 4.6474 4.4314 4.1204 3.6799 3.5921 3.5518 2.7130 1.6199 2.5120 2.7564 3.2843 1.3765 1.7483 1.4014 1.8545 1.4611 1.6669 2.0112 1.3032 1.3246 1.6352 2.2212 1.8882 2.0877 1.9803 1.6386 1.9382 1.6181 1.4708 2.0789 1.9177 2.2949 2.5618 1.3721 2.2360 1.9460 1.2992 2.4545 1.6162 1.9529 1.3883 1.8332 1.7872 1.4222 1.3677 1.7454 1.3465 1.3149 1.5109 1.3845 1.2703 1.2430 1.1099 1.1956 1.6206 1.1451 1.0461 1.1094 1.0423 1.0444 1.0714 1.0588 1.0937 1.1050 1.0515 1.2596 9.6983 11.2626 4.5826 9.5754 6.2672 1.0379 1.0412 1.0387 1.0387 1.0575 1.0417 1.0999 1.0994 1.1007 1.0622 1.1018 1.0989 1.1015 1.0856 1.1006 1.0994 1.0968 1.1021 1.0980 1.0608 1.1005 1.0896 1.0879 1.0875 1.0881 1.1156 0.0006 0.0010 0.0013 0.0021 0.0043 0.0113 0.0141 0.0158 0.0194 0.0163 0.0253 0.0120 0.0317 0.0387 0.0193 0.0277 0.0294 0.0534 0.0702 0.0481 0.1564 0.1770 0.1363 0.1628 0.1848 0.2843 0.2243 0.2953 0.2337 0.3094 0.3401 0.3416 0.4189 0.4196 0.5461 0.4743 0.2801 0.5994 0.7890 0.9480 0.9993 1.2670 1.4335 1.4135 1.3646 1.4678 1.4645 1.1666 0.7360 1.1822 1.3635 1.6679 0.7202 0.9478 0.7742 1.0372 0.8231 0.9580 1.1985 0.7845 0.8271 1.0253 1.4350 1.2271 1.3857 1.3164 1.1184 1.3504 1.1476 1.0449 1.5251 1.4344 1.8143 2.0636 1.1379 1.9281 1.6852 1.1687 2.2893 1.5561 1.9797 1.4160 1.8854 1.8680 1.5165 1.4938 1.9443 1.5379 1.5313 1.7643 1.6198 1.4890 1.4703 1.3318 1.4538 2.0059 1.4207 1.3076 1.4023 1.3288 1.3328 1.3719 1.3602 1.4065 1.4243 1.3700 1.6623 15.5620 18.8225 7.6949 16.2720 10.8463 5.5154 5.5622 5.5802 5.5950 5.7014 5.6229 6.0122 6.0259 6.0450 5.8845 6.1321 6.1221 6.1439 6.1199 6.2048 6.2778 6.2778 6.3119 6.3107 6.0979 6.3419 6.3156 6.3112 6.4184 6.4704 6.7719 0.3139 0.4095 0.2304 1.5280 5.5685 3.1722 1.9849 2.6509 8.7502 0.7866 0.7564 0.9416 0.9441 4.7939 1.5715 1.4262 2.1708 1.0449 4.9920 0.6047 2.6334 11.9103 10.6547 4.2271 5.7573 6.9977 2.2819 9.0354 3.0319 4.2439 7.7286 5.0714 2.8081 15.3764 0.2091 29.9807 21.3306 22.4306 6.7101 4.9306 2.9055 16.9853 8.7088 55.2776 10.1305 29.8930 22.1535 6.4744 107.0180 19.4980 3.5158 25.0555 111.7293 1.6323 2.7665 33.3463 19.7625 12.4490 201.5623 17.7609 20.6329 59.0414 40.4967 23.7058 5.8815 23.5290 53.1265 117.3857 8.4718 38.9815 53.2854 379.1999 461.8488 177.7534 20.6427 47.0759 85.1088 42.6605 34.8043 3.7594 63.3866 19.3265 50.3339 18.5918 33.8683 47.1447 29.2739 92.7194 9.6252 84.3966 34.3249 16.0792 5.3338 16.3508 9.0006 82.9839 18.7380 0.0542 20.1590 25.6718 7.7680 11.1079 0.5528 51.5781 10.8956 28.1005 9.5670 1206.2462 601.0083 93.8388 105.6239 20.2674 51.6523 83.9217 28.1301 83.9825 25.9453 9.3336 27.4616 49.7566 11.6375 6.0397 22.1962 6.5052 84.8510 9.8726 46.9162 28.7532 40.9115 8.0157 19.7472 18.8665 20.9503 19.2631 23.9283 10.3262 8.7736 18.2960 -0.01 -0.08 -0.01 0.00 -0.13 0.01 -0.06 0.09 -0.10 -0.06 -0.09 -0.03 -0.02 -0.04 0.00 -0.00 -0.11 0.01 -0.10 -0.08 -0.07 -0.06 -0.11 -0.04 0.02 0.00 0.03 -0.00 -0.11 0.01 0.05 0.11 0.03 -0.02 -0.07 -0.01 0.09 0.14 0.05 0.05 0.21 0.01 -0.06 -0.02 -0.07 0.02 -0.02 0.04 0.01 0.04 0.01 -0.04 0.05 -0.06 0.06 -0.05 0.10 0.04 0.10 0.03 0.05 0.10 0.04 0.04 0.05 0.03 -0.03 -0.00 -0.00 0.02 -0.13 0.02 -0.11 -0.07 -0.07 -0.13 -0.06 -0.07 -0.11 -0.12 -0.09 -0.08 -0.16 -0.06 -0.09 -0.08 -0.06 -0.02 -0.12 -0.01 0.02 -0.06 0.04 -0.02 -0.12 -0.01 0.15 0.18 0.10 0.08 0.07 0.07 0.05 0.21 0.01 0.01 0.29 -0.05 0.02 0.17 -0.01 0.15 0.25 0.06 -0.10 -0.04 -0.10 -0.06 -0.00 -0.08 0.08 -0.01 0.15 0.06 -0.04 0.10 0.08 -0.11 0.11 0.08 0.10 0.06 0.02 0.15 0.01 0.08 0.15 0.05 0.05 0.06 0.04 0.02 0.01 0.02 -0.01 -0.04 0.07 0.01 -0.07 0.07 0.01 -0.05 0.03 -0.04 0.01 0.09 -0.01 -0.02 0.03 -0.02 -0.01 0.05 -0.03 -0.03 0.14 -0.08 0.06 0.09 -0.02 0.02 -0.04 -0.01 -0.05 0.07 0.02 0.02 -0.09 -0.01 -0.02 0.06 0.01 0.06 -0.16 0.08 -0.00 -0.09 -0.01 -0.04 0.09 -0.00 -0.03 -0.00 0.01 -0.04 -0.02 0.00 -0.04 0.03 0.00 -0.02 -0.04 0.04 -0.04 -0.11 0.04 0.10 -0.15 0.02 0.23 -0.12 0.02 -0.06 0.03 -0.04 0.02 0.03 0.00 -0.07 0.14 -0.04 -0.02 0.15 -0.05 -0.02 0.19 -0.10 0.08 0.13 -0.09 0.07 0.09 -0.09 0.09 0.04 -0.05 0.04 -0.04 -0.03 0.01 0.06 0.05 0.05 -0.18 -0.03 0.08 -0.15 0.00 0.08 -0.18 0.07 0.01 -0.12 0.08 -0.03 -0.05 0.12 -0.01 -0.12 -0.04 -0.01 0.13 0.01 -0.09 0.13 0.02 -0.03 -0.09 0.02 -0.05 -0.02 -0.03 0.01 -0.04 0.07 -0.09 -0.19 0.03 -0.09 -0.06 0.05 0.10 -0.21 0.02 0.33 -0.16 0.00 0.25 -0.06 0.01 -0.02 -0.06 -0.02 -0.02 -0.05 -0.01 -0.07 0.03 -0.02 0.03 -0.01 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.05 0.02 -0.01 0.00 0.06 0.00 0.01 0.06 0.01 -0.00 -0.01 -0.05 -0.03 0.01 0.05 0.01 -0.04 -0.07 -0.00 0.04 0.07 -0.12 -0.09 0.08 0.02 -0.04 -0.09 -0.00 -0.05 -0.05 -0.02 -0.06 -0.00 -0.01 -0.06 -0.01 -0.01 -0.04 -0.07 -0.04 -0.06 0.05 0.09 0.08 0.11 0.22 0.22 0.12 -0.04 0.02 -0.01 0.03 0.03 -0.04 -0.06 0.00 -0.01 -0.06 0.03 0.01 -0.05 0.01 -0.02 0.00 0.05 -0.01 -0.01 0.07 0.02 0.02 0.07 -0.01 0.07 0.13 -0.01 0.01 -0.06 -0.07 -0.04 0.00 0.02 0.05 0.11 0.05 -0.00 0.02 0.16 -0.11 -0.13 0.18 -0.13 -0.10 0.07 -0.18 -0.13 0.03 0.07 -0.07 -0.12 -0.01 0.01 -0.13 -0.02 -0.05 -0.06 -0.02 -0.04 -0.08 0.01 -0.03 -0.07 -0.06 -0.11 -0.07 -0.13 -0.11 0.16 0.07 0.07 0.14 0.30 0.32 0.15 0.24 0.24 0.08 -0.02 0.04 -0.06 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Allethrin CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1774.7794858715 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 -0.0492808260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265457 0.000000 4.641560 6.316020 0.000000 3.565946 3.182378 8.084504 0.000000 3.743685 2.995731 8.377316 1.510565 0.000000 2.326010 2.404955 6.933108 1.538221 1.530780 0.000000 4.045857 3.152379 8.316059 1.516072 2.595046 2.642017 0.000000 4.473534 4.609488 8.716276 1.516666 2.624537 2.586433 2.531369 0.000000 4.776715 4.316182 9.287449 2.631575 1.480377 2.596658 3.893629 3.087183 0.000000 1.357214 1.219076 5.905358 2.617299 2.601211 1.472005 3.044792 3.846771 3.820705 0.000000 5.891697 5.138699 10.355498 3.809234 2.525302 3.816888 4.866999 4.283811 1.342809 4.862456 0.000000 1.455180 2.735690 3.586979 4.837526 5.006074 3.696925 5.008978 5.819595 6.108536 2.421687 7.135774 0.000000 7.041248 6.543427 11.344967 5.047191 3.893804 5.022678 6.216823 5.190976 2.479552 6.154061 1.507860 8.324989 0.000000 6.428353 5.161408 10.881251 4.436524 3.095337 4.508756 5.116013 5.219507 2.528854 5.240616 1.506270 7.498260 2.530520 0.000000 2.442563 4.103519 2.439176 6.006819 6.077508 4.711119 6.387268 6.817835 6.965958 3.643472 7.973734 1.526308 9.001265 8.456924 0.000000 2.440623 3.500863 3.481127 5.247042 5.786189 4.456568 5.089669 6.098759 7.022259 3.284369 8.134691 1.515094 9.380383 8.490237 2.417526 0.000000 3.431799 4.788366 2.406319 6.447091 7.003024 5.596565 6.360040 7.153836 8.157840 4.494806 9.294358 2.370381 10.468739 9.722063 2.426923 1.350927 0.000000 3.496262 5.125839 1.229125 6.921653 7.238066 5.805653 7.106222 7.626355 8.222457 4.728514 9.303124 2.397134 10.362693 9.791898 1.515793 2.303700 1.467886 0.000000 3.052491 3.365615 4.888158 4.789787 5.554275 4.421868 4.237221 5.669352 6.931300 3.372247 8.035069 2.607349 9.376641 8.281973 3.835294 1.485974 2.548830 3.757667 0.000000 4.815205 6.046000 3.003208 7.502508 8.232467 6.840986 7.241964 8.091081 9.433119 5.805980 10.606857 3.833848 11.799052 11.031497 3.858857 2.562600 1.497419 2.596519 3.188014 0.000000 5.793089 6.615313 3.740118 8.448559 9.110300 7.819830 8.001994 9.189332 10.392297 6.633254 11.492488 4.615055 12.761360 11.750048 4.718764 3.384865 2.535394 3.488116 3.769028 1.511214 0.000000 5.801862 6.257423 4.070866 8.504507 8.999142 7.819080 7.999052 9.433654 10.311286 6.495109 11.309656 4.487932 12.626089 11.411887 4.700996 3.488792 2.948595 3.723944 3.845190 2.540064 1.331856 0.000000 4.014752 2.624897 8.583811 2.178341 1.083791 2.191267 2.674828 3.507629 2.185504 2.703053 2.767040 5.066195 4.263303 2.766905 6.247963 5.856257 7.138534 7.417263 5.533573 8.370991 9.089576 8.830337 0.000000 2.439475 3.278162 6.737384 2.220804 2.242492 1.082831 3.512892 2.677325 2.772809 2.156251 4.048783 3.890982 5.001892 5.013498 4.599031 4.708088 5.671195 5.705335 4.911028 6.925624 8.046809 8.165756 3.097107 0.000000 3.925532 2.476932 8.131173 2.179760 2.730355 2.830274 1.089817 3.487775 4.151788 2.786076 4.978255 4.682881 6.432052 4.955341 6.142706 4.837700 6.170476 6.902963 3.970395 7.105126 7.701954 7.526090 2.395437 3.857917 0.000000 5.127638 4.111581 9.396040 2.143311 3.090350 3.524527 1.094579 2.757475 4.161764 4.086785 4.965170 6.099370 6.251030 5.120748 7.481210 6.137550 7.398654 8.187982 5.185862 8.207390 8.930298 8.927875 3.115154 4.340366 1.768483 0.000000 3.978728 3.502260 7.864992 2.159928 3.470515 3.085667 1.094917 2.799251 4.757506 3.284981 5.837330 4.812770 7.139334 6.179622 6.173383 4.590955 5.780326 6.678270 3.602475 6.501019 7.293486 7.422515 3.654656 3.800152 1.771094 1.769687 0.000000 4.476391 4.905552 8.359201 2.151823 3.502982 3.073881 2.745751 1.094317 4.122584 4.092753 5.357312 5.720014 6.256697 6.266263 6.690640 5.752006 6.708666 7.300448 5.262112 7.494041 8.638984 9.012849 4.317556 3.081995 3.765978 3.048289 2.564939 0.000000 5.483561 5.326615 9.776746 2.152621 3.081231 3.472577 2.812806 1.094952 3.346175 4.723328 4.316137 6.802650 5.138487 5.161605 7.864764 7.039509 8.133573 8.670010 6.467867 9.019665 10.066246 10.287299 3.832695 3.672901 3.798694 2.592548 3.201801 1.769490 0.000000 4.585611 5.026892 8.727807 2.183708 2.811489 2.711917 3.489230 1.090647 2.820505 4.110566 4.033978 6.010769 4.701928 5.215059 6.811708 6.460110 7.425644 7.707637 6.262370 8.439616 9.625489 9.898934 3.851005 2.400814 4.339445 3.781658 3.782775 1.767691 1.770186 0.000000 4.871679 4.898452 9.208836 2.897033 2.182745 2.791209 4.341074 2.871582 1.086961 4.162173 2.082199 6.283070 2.638115 3.489146 6.987332 7.170525 8.203982 8.204766 7.180969 9.454495 10.534685 10.575768 3.112258 2.553684 4.787407 4.643446 5.041951 3.843693 3.227188 2.240793 0.000000 2.076829 2.331316 4.204323 5.058906 5.016443 3.942125 5.099806 6.242019 6.162425 2.504248 7.044808 1.090540 8.301383 7.194292 2.187629 2.150821 3.064434 3.093750 2.918588 4.445031 4.921922 4.494561 4.848285 4.342750 4.552651 6.152488 5.054848 6.272942 7.147440 6.496633 6.509238 0.000000 7.400795 6.887260 11.527758 5.831679 4.537605 5.583750 6.993548 6.114259 3.205249 6.561024 2.154596 8.597961 1.096647 2.792094 9.168821 9.770584 10.823997 10.595037 9.880648 12.211211 13.134120 12.928469 4.779338 5.541120 7.087552 7.107364 7.928097 7.165306 6.153030 5.596118 3.409828 8.500880 0.000000 6.961996 6.808609 11.138638 5.052130 4.089646 4.985768 6.368857 4.931651 2.610506 6.231650 2.170080 8.310334 1.092428 3.482534 8.880861 9.338223 10.350460 10.203447 9.405877 11.656699 12.718411 12.688665 4.695808 4.744663 6.725987 6.455685 7.185424 5.936030 4.944324 4.250464 2.298707 8.425164 1.775020 0.000000 7.931557 7.285569 12.330020 5.579283 4.537845 5.801675 6.619597 5.622143 3.205020 6.967063 2.154841 9.225717 1.096604 2.790874 9.982618 10.210940 11.341988 11.317293 10.089082 12.635348 13.580293 13.442264 4.830232 5.859456 6.869616 6.474311 7.574779 6.699082 5.356650 5.222854 3.409066 9.180395 1.756770 1.775042 0.000000 7.374173 6.036815 11.890553 5.011341 3.848908 5.345223 5.562934 5.640942 3.236560 6.148835 2.145569 8.463911 2.781660 1.096396 9.478804 9.374030 10.634659 10.780095 9.048853 11.898812 12.605984 12.275518 3.535322 5.863675 5.466267 5.352858 6.646567 6.700320 5.370541 5.692633 4.112107 8.163305 3.135325 3.784371 2.592755 0.000000 5.887375 4.347421 10.339210 3.985427 2.714170 4.090915 4.415431 5.014722 2.718842 4.613661 2.186518 6.856384 3.493196 1.089949 7.935068 7.770683 9.043821 9.211782 7.469565 10.316124 10.948101 10.559946 2.049481 4.795441 4.087612 4.466348 5.486275 5.985046 5.015349 5.204521 3.794843 6.473724 3.799818 4.336963 3.800886 1.768888 0.000000 6.811118 5.560492 11.067522 5.300418 3.857730 5.118116 6.012834 6.139923 3.242968 5.695661 2.146832 7.786127 2.777813 1.096348 8.628360 8.904009 10.092100 10.030439 8.827571 11.459365 12.135933 11.722277 3.474784 5.555233 5.747761 6.111922 7.056852 7.175509 6.172250 6.044590 4.118350 7.401841 2.589882 3.782928 3.125488 1.755847 1.770393 0.000000 3.149824 4.432761 2.742931 6.658543 6.510432 5.277370 7.061736 7.573835 7.324989 4.155125 8.202063 2.204990 9.196664 8.581272 1.090800 3.255071 3.239829 2.161189 4.623608 4.601347 5.223656 4.983682 6.573094 5.203783 6.700769 8.145882 6.963424 7.557221 8.599282 7.528768 7.416496 2.387304 9.238632 9.142863 10.205179 9.637514 8.073736 8.617700 0.000000 2.449430 4.462559 2.830331 5.843837 5.909517 4.497356 6.453604 6.466473 6.624562 3.731638 7.672484 2.171411 8.570266 8.333035 1.093024 3.075708 3.076633 2.136286 4.414737 4.432393 5.500902 5.653278 6.253918 4.140367 6.366260 7.530173 6.262380 6.346331 7.545226 6.305134 6.489625 2.979196 8.747368 8.332919 9.577025 9.356421 7.933793 8.515735 1.769242 0.000000 4.041243 4.427503 5.128200 5.583964 6.493325 5.371339 4.903932 6.310085 7.871215 4.424227 9.002185 3.531780 10.337417 9.261425 4.558548 2.148766 2.726896 4.139573 1.089779 2.807043 3.271730 3.570712 6.498292 5.811810 4.725421 5.750976 4.104276 5.754703 7.057392 6.952448 8.078109 3.892768 10.885602 10.335420 11.017770 9.983415 8.437400 9.849164 5.378231 5.134868 0.000000 2.771011 3.077546 5.514790 3.816491 4.747763 3.644597 3.282423 4.611803 6.112969 2.877762 7.265970 2.885473 8.586617 7.604094 4.194015 2.132277 3.271750 4.347787 1.095143 3.978805 4.756794 4.929354 4.842460 4.152765 3.213238 4.236067 2.580316 4.183822 5.393614 5.254237 6.321859 3.298768 9.172013 8.579584 9.255996 8.322915 6.839823 8.240974 5.054510 4.547544 1.777075 0.000000 3.413104 3.013689 5.446915 4.937515 5.524030 4.601610 4.214922 6.027257 6.958401 3.416153 7.939389 2.876938 9.351598 7.986643 4.231794 2.122661 3.233345 4.314259 1.095110 3.901327 4.134796 3.860327 5.289767 5.270901 3.683092 5.111507 3.765227 5.771040 6.741252 6.682039 7.365996 2.763457 9.808177 9.507067 10.031296 8.734129 7.087972 8.488407 4.820785 4.947009 1.777367 1.755902 0.000000 4.962163 6.128648 3.945884 7.192190 8.096743 6.737986 6.831241 7.659789 9.324334 5.843748 10.541523 4.228539 11.744468 10.999888 4.507663 2.800112 2.137754 3.421289 2.973264 1.095801 2.128572 3.212417 8.282332 6.847492 6.804667 7.725932 5.978291 6.959996 8.530054 8.085167 9.321484 4.895295 12.247539 11.579409 12.522258 11.803739 10.279136 11.523910 5.372164 4.961990 2.324920 3.602208 3.818890 0.000000 5.386927 6.873370 2.679417 8.196116 8.917590 7.463350 8.070468 8.666907 10.029076 6.509893 11.228039 4.456617 12.341966 11.748860 4.132092 3.380338 2.123244 2.699043 4.177677 1.095566 2.127451 3.252002 9.141085 7.405218 8.006910 9.046813 7.321467 8.033713 9.632775 8.913471 9.953453 5.165747 12.734066 12.122454 13.213115 12.642295 11.093947 12.152636 4.845613 4.544869 3.824765 4.865247 4.948186 1.747745 0.000000 6.794869 7.631474 4.486763 9.318830 10.065635 8.771977 8.812691 9.980084 11.356679 7.635692 12.481603 5.668973 13.750024 12.753831 5.728688 4.383646 3.494941 4.412038 4.626342 2.195237 1.088191 2.091434 10.063940 8.981406 8.558336 9.694808 8.032043 9.353904 10.830398 10.440262 11.472378 6.004225 14.153493 13.683839 14.552776 13.586880 11.943302 13.170357 6.243145 6.450954 3.948164 5.563833 5.016664 2.523397 2.479061 0.000000 6.794851 7.048645 4.973905 9.398314 9.868324 8.756950 8.797142 10.373853 11.206899 7.403134 12.159194 5.467281 13.505463 12.168337 5.688877 4.519150 4.033065 4.738997 4.731104 3.518465 2.106603 1.084906 9.621766 9.160203 8.258439 9.680620 8.234606 9.963254 11.189642 10.881862 11.525938 5.347464 13.788932 13.617758 14.302553 13.011045 11.276254 12.455722 5.862204 6.672546 4.389715 5.821680 4.594425 4.108486 4.138472 2.421771 0.000000 5.023101 5.356348 3.812578 7.820616 8.180236 7.043403 7.385297 8.848267 9.471006 5.658830 10.417064 3.656595 11.732086 10.478933 3.957192 2.910080 2.641640 3.265829 3.407924 2.823669 2.119132 1.085697 7.965520 7.425096 6.840529 8.347001 6.926977 8.535109 9.712659 9.282985 9.781266 3.512705 11.988608 11.834359 12.561398 11.365818 9.634420 10.740803 4.146006 4.982963 3.447725 4.481086 3.279255 3.548212 3.615962 3.074226 1.849779 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:-.3845,-.7101,-.3107;.5717,.1626,1.5485;-4.6931,-2.3381,-.8847;2.4901,1.366,-.6873;3.1967,.296,.1111;1.8251,-.0079,-.4969;1.952,2.5724,.0567;2.9415,1.6882,-2.099;4.3837,-.4362,-.3851;.6497,-.1613,.3758;5.4726,-.7775,.3226;-1.6622,-.882,.3642;6.609,-1.5283,-.3244;5.6893,-.4665,1.7804;-2.3712,-2.1241,-.169;-2.5891,.2739,.0474;-3.7692,-.1598,-.447;-3.7508,-1.6241,-.5488;-2.1795,1.6733,.3335;-4.9773,.6505,-.8022;-5.8844,.9814,.3604;-5.6618,.702,1.6434;3.1532,.4634,1.181;1.8044,-.6279,-1.3844;1.6632,2.3363,1.0807;2.722,3.3496,.0909;1.08,2.9862,-.4601;2.1255,2.1626,-2.6527;3.7814,2.3902,-2.0721;3.2553,.8031,-2.6536;4.3559,-.7207,-1.4339;-1.4815,-.9363,1.4383;6.7837,-2.482,.188;6.4181,-1.7348,-1.38;7.5429,-.9587,-.2472;6.5978,.1343,1.9056;4.8624,.0727,2.2424;5.8505,-1.3927,2.3444;-2.4364,-2.9379,.5544;-1.8734,-2.5027,-1.0654;-2.9486,2.3923,.0523;-1.2545,1.9184,-.199;-1.9642,1.7844,1.4014;-4.674,1.5876,-1.2823;-5.5624,.1069,-1.5521;-6.7959,1.5059,.0809;-6.3754,.9877,2.4089;-4.7677,.1827,1.9746; 0.6479300 0.1073405 0.1021315 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= 1.51D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639687971355 -965.639687971 1 9.613213879372e+02 -5.796568325744e+03 2.094860899071e+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. PT395S 2025-01-27T14:39:05.000 -19.17675 -19.12180 -19.12153 -10.31421 -10.26719 -10.24390 -10.20851 -10.19875 -10.18715 -10.18612 -10.18362 -10.17845 -10.17836 -10.17793 -10.17560 -10.16814 -10.16078 -10.15938 -10.15644 -10.15545 -10.15498 -10.15493 -1.11472 -1.04983 -1.03108 -0.88513 -0.87308 -0.80650 -0.80299 -0.76261 -0.74608 -0.73288 -0.71016 -0.69014 -0.68619 -0.68052 -0.67226 -0.63106 -0.57986 -0.56797 -0.56176 -0.55442 -0.53590 -0.51698 -0.50103 -0.49233 -0.48090 -0.47441 -0.46857 -0.46707 -0.45623 -0.44762 -0.44012 -0.43012 -0.42887 -0.42484 -0.41991 -0.41543 -0.40797 -0.39885 -0.39671 -0.39187 -0.38844 -0.38308 -0.38024 -0.37921 -0.37836 -0.36980 -0.36753 -0.36279 -0.35783 -0.35150 -0.34900 -0.32787 -0.31921 -0.31417 -0.29714 -0.28098 -0.27210 -0.26777 -0.26208 -0.22737 -0.06238 -0.01665 0.00109 0.00448 0.01086 0.01445 0.02057 0.02189 0.02302 0.03048 0.03144 0.03758 0.03998 0.04266 0.04923 0.05107 0.05360 0.05580 0.05890 0.06186 0.06422 0.06729 0.07013 0.07415 0.07732 0.08153 0.08416 0.08605 0.08710 0.08956 0.09699 0.09961 0.10172 0.10383 0.10727 0.11200 0.11538 0.12043 0.12455 0.12495 0.12621 0.13024 0.13296 0.13570 0.13844 0.13957 0.14286 0.14420 0.14532 0.15252 0.15359 0.15642 0.15794 0.16336 0.16711 0.16915 0.17257 0.17464 0.17791 0.18304 0.18424 0.18586 0.19000 0.19260 0.19645 0.20010 0.20300 0.20445 0.20537 0.20806 0.21147 0.21188 0.21339 0.21549 0.21900 0.22115 0.22564 0.22835 0.23117 0.23451 0.23713 0.23764 0.23909 0.24469 0.24537 0.24602 0.24777 0.25108 0.25362 0.25555 0.26010 0.26195 0.26551 0.26956 0.27499 0.27622 0.27774 0.28041 0.28338 0.28424 0.28725 0.29087 0.29418 0.29683 0.30063 0.30337 0.30587 0.30949 0.31169 0.31720 0.32020 0.32562 0.32594 0.32967 0.33199 0.34065 0.34765 0.34884 0.35193 0.35825 0.36254 0.36650 0.37032 0.37334 0.37858 0.38203 0.38711 0.38988 0.39772 0.40216 0.40990 0.42156 0.42525 0.42641 0.43496 0.43826 0.43884 0.45168 0.45523 0.45965 0.46267 0.47270 0.48160 0.48701 0.48848 0.49457 0.50976 0.51444 0.52174 0.52705 0.53232 0.53737 0.54380 0.55127 0.55513 0.55975 0.56773 0.57433 0.57691 0.58464 0.58837 0.59252 0.60157 0.61007 0.61302 0.61692 0.62253 0.62776 0.62912 0.63247 0.63866 0.64034 0.64641 0.65073 0.65333 0.66113 0.66419 0.66807 0.66980 0.67920 0.68248 0.68373 0.68503 0.68729 0.69413 0.69757 0.69868 0.70283 0.70578 0.71225 0.71359 0.71830 0.72220 0.72312 0.73021 0.73293 0.73879 0.74252 0.74761 0.74831 0.75498 0.76358 0.76651 0.76874 0.77482 0.77518 0.78647 0.79225 0.79566 0.80005 0.80809 0.81841 0.82475 0.82996 0.83972 0.84176 0.84846 0.85563 0.86532 0.87911 0.88693 0.89709 0.90224 0.91462 0.92400 0.93171 0.93650 0.94229 0.94677 0.96907 0.98505 0.99025 1.00303 1.00608 1.00916 1.04405 1.04859 1.06670 1.07738 1.08180 1.09046 1.10092 1.10627 1.11094 1.12607 1.13116 1.14761 1.14920 1.15662 1.16776 1.18563 1.18882 1.19221 1.20794 1.22171 1.24564 1.24953 1.26129 1.27664 1.28451 1.29150 1.31137 1.31781 1.32855 1.35058 1.36381 1.37616 1.38094 1.38427 1.40333 1.40520 1.41550 1.42409 1.42973 1.43560 1.45445 1.45883 1.46449 1.46922 1.47141 1.47305 1.47839 1.48351 1.49452 1.50380 1.50765 1.51411 1.52151 1.52494 1.53498 1.53538 1.54940 1.56133 1.56783 1.57047 1.57333 1.58544 1.58892 1.59057 1.59944 1.60512 1.61006 1.62150 1.62739 1.63263 1.63794 1.64009 1.64622 1.65772 1.65983 1.66867 1.67777 1.68376 1.68675 1.68913 1.69929 1.70262 1.70999 1.71522 1.71763 1.72459 1.73268 1.73482 1.73995 1.74816 1.75455 1.76473 1.77433 1.78174 1.78715 1.79737 1.80439 1.81013 1.81811 1.82863 1.83345 1.83819 1.85175 1.86031 1.86676 1.87638 1.89280 1.89572 1.90223 1.90390 1.91929 1.92229 1.93869 1.95194 1.95700 1.96748 1.97682 1.98807 2.00007 2.01041 2.02155 2.03466 2.04656 2.04899 2.05639 2.06446 2.07633 2.09584 2.09995 2.10695 2.11312 2.12383 2.13804 2.14312 2.14725 2.16103 2.16637 2.17892 2.18353 2.18772 2.19291 2.21226 2.21975 2.23219 2.23848 2.24598 2.27047 2.29014 2.30263 2.31679 2.32453 2.33504 2.35056 2.36917 2.38230 2.39075 2.40718 2.41956 2.42854 2.44383 2.45263 2.46124 2.47672 2.47843 2.48285 2.48468 2.50414 2.51334 2.51728 2.52789 2.53277 2.54371 2.54827 2.55148 2.55383 2.55738 2.56704 2.57077 2.57648 2.58320 2.58926 2.60104 2.61579 2.61672 2.62938 2.63350 2.64097 2.64974 2.66222 2.66777 2.67560 2.68603 2.69516 2.69756 2.70375 2.72830 2.73529 2.74484 2.75109 2.75669 2.76515 2.77019 2.77694 2.79120 2.80105 2.81449 2.83112 2.83846 2.84694 2.85420 2.85749 2.87427 2.87659 2.88309 2.89070 2.89647 2.90637 2.91818 2.92688 2.93822 2.95003 2.95301 2.96453 2.98194 2.98340 3.00261 3.01811 3.05465 3.06243 3.07473 3.07685 3.09129 3.10826 3.11371 3.13435 3.14815 3.16130 3.16460 3.19586 3.20718 3.21695 3.22786 3.23710 3.25325 3.26846 3.29191 3.31126 3.34205 3.35159 3.36774 3.37134 3.45393 3.50264 3.52931 3.54759 3.58141 3.61884 3.65865 3.66882 3.68594 3.70537 3.76393 3.76922 3.78119 3.80492 3.81619 3.82143 3.83191 3.83629 3.84325 3.84649 3.85620 3.85904 3.86897 3.89413 3.92646 3.99208 4.05036 4.09810 4.15391 4.16872 4.21084 4.26565 4.28126 4.30387 4.31548 4.40576 4.45133 4.53487 4.57078 4.59838 5.07153 5.10261 5.13648 5.21201 5.28582 5.38512 5.66436 5.73362 5.90835 23.65053 23.69695 23.77625 23.80714 23.83150 23.86124 23.88442 23.89582 23.90739 23.94161 23.95137 23.97728 23.99689 23.99974 24.00508 24.01853 24.19772 24.24976 24.27293 49.93005 50.01758 50.02291 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 0.123567 -0.345657 -0.455609 0.289400 0.571325 -0.125103 -0.602344 -0.566923 -0.167786 -0.355104 0.136029 -0.673225 -0.644833 -0.775429 -0.363213 0.721491 1.110375 -0.316522 -0.736111 -0.901913 0.038401 -0.511024 0.169050 0.193260 0.156883 0.163411 0.158831 0.164227 0.160628 0.153480 0.139495 0.239715 0.158500 0.150722 0.160188 0.164987 0.151877 0.162322 0.223869 0.232377 0.180141 0.196165 0.205781 0.194869 0.187012 0.165429 0.160163 0.156825 -0.00000 4.8890 4.1981 -1.0286 6.5257 -146.7618 -138.1131 -135.5755 -23.8739 -7.3777 -7.0390 -6.6116 2.0370 4.5746 -23.8739 -7.3777 -7.0390 205.8172 19.7035 -7.0485 46.9093 123.2719 34.0662 2.0934 -2.5057 8.8329 27.0931 -12714.6319 -1637.8489 -946.8138 -825.2863 5.6602 -97.2370 -48.0857 -23.5122 5.7144 -2584.1889 -2176.5004 -423.1043 -130.7724 -38.3545 -23.9906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639688 RMSD=3.063e-09 Dipole=-1.9585399,-1.6284991,-0.3219899 Quadrupole=-5.7249959,2.8463983,2.8785976,-17.2756247,6.5199884,5.0987531 PG=C01 [X(C19H26O3)] 0 0.3338451997 0.65496928 -0.3489232389 0 -0.6459928181 -0.0948226571 1.5510831832 0 4.6788149676 2.1545998759 -0.9942330901 0 -2.5850965189 -1.37489767 -0.6235005756 0 -3.2697680534 -0.2479937644 0.1134657332 0 -1.8903112642 -0.007645904 -0.5050976663 0 -2.0755877651 -2.5507874057 0.1865362186 0 -3.0399702291 -1.7629329761 -2.0173425889 0 -4.4391223167 0.4821828486 -0.425950362 0 -0.7139478604 0.166891717 0.3623720067 0 -5.5219497154 0.8850682374 0.2583774201 0 1.6133789504 0.8349879657 0.3203560369 0 -6.6398267935 1.624564169 -0.4323741063 0 -5.7490550236 0.6580861715 1.7300264452 0 2.3509268068 2.0305609657 -0.2765071241 0 2.5152403891 -0.3563854552 0.0697887069 0 3.7058193166 0.0239402073 -0.4429271994 0 3.7200995434 1.4805862692 -0.6236685411 0 2.0740766435 -1.7290165324 0.4294779393 0 4.8965874218 -0.8306828026 -0.7494459442 0 5.7932675341 -1.1181324164 0.4325465332 0 5.5737093502 -0.7649822604 1.6978205811 0 -3.2326860241 -0.3583221432 1.1909886537 0 -1.8536869142 0.5629134046 -1.4246866127 0 -1.7841475235 -2.2661515796 1.1973513112 0 -2.8626672827 -3.3079167628 0.2597734608 0 -1.2116782431 -3.0110398653 -0.3040461371 0 -2.2333038817 -2.2843417719 -2.541701381 0 -3.8953055942 -2.4437547392 -1.9556698822 0 -3.3327954782 -0.9024202368 -2.6200707386 0 -4.4023988121 0.7088998247 -1.4883695923 0 1.4311816626 0.9512160357 1.3892676458 0 -6.7946411446 2.6081716215 0.0271741339 0 -6.4418081155 1.7694605344 -1.4968889081 0 -7.5862552475 1.0805946129 -0.3279244672 0 -6.6709313894 0.0849596577 1.8841495834 0 -4.9353918606 0.1266139982 2.2234625683 0 -5.8911193416 1.6167518764 2.2426254159 0 2.4323554028 2.8806081994 0.4021923919 0 1.8638412807 2.3710447868 -1.1938512843 0 2.827815065 -2.4788770843 0.1903012737 0 1.1451525083 -1.9821652904 -0.0923969284 0 1.8537203641 -1.7774562 1.5010950828 0 4.5738119839 -1.7855393129 -1.1793818445 0 5.4954111629 -0.3414307887 -1.525530397 0 6.6936682431 -1.6769096027 0.1851484777 0 6.279006893 -1.0245673046 2.4802475211 0 4.6905208834 -0.2090394207 1.9972253454 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.3338,.655,-.3489;-.646,-.0948,1.5511;4.6788,2.1546,-.9942;-2.5851,-1.3749,-.6235;-3.2698,-.248,.1135;-1.8903,-.0076,-.5051;-2.0756,-2.5508,.1865;-3.04,-1.7629,-2.0173;-4.4391,.4822,-.4259;-.7139,.1669,.3624;-5.522,.8851,.2584;1.6134,.835,.3204;-6.6398,1.6246,-.4324;-5.7491,.6581,1.73;2.3509,2.0306,-.2765;2.5152,-.3564,.0698;3.7058,.0239,-.4429;3.7201,1.4806,-.6237;2.0741,-1.729,.4295;4.8966,-.8307,-.7494;5.7933,-1.1181,.4325;5.5737,-.765,1.6978;-3.2327,-.3583,1.191;-1.8537,.5629,-1.4247;-1.7841,-2.2662,1.1974;-2.8627,-3.3079,.2598;-1.2117,-3.011,-.304;-2.2333,-2.2843,-2.5417;-3.8953,-2.4438,-1.9557;-3.3328,-.9024,-2.6201;-4.4024,.7089,-1.4884;1.4312,.9512,1.3893;-6.7946,2.6082,.0272;-6.4418,1.7695,-1.4969;-7.5863,1.0806,-.3279;-6.6709,.085,1.8841;-4.9354,.1266,2.2235;-5.8911,1.6168,2.2426;2.4324,2.8806,.4022;1.8638,2.371,-1.1939;2.8278,-2.4789,.1903;1.1452,-1.9822,-.0924;1.8537,-1.7775,1.5011;4.5738,-1.7855,-1.1794;5.4954,-.3414,-1.5255;6.6937,-1.6769,.1851;6.279,-1.0246,2.4802;4.6905,-.209,1.9972; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Allethrin CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1774.7794858715 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 -0.0492808260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265457 0.000000 4.641560 6.316020 0.000000 3.565946 3.182378 8.084504 0.000000 3.743685 2.995731 8.377316 1.510565 0.000000 2.326010 2.404955 6.933108 1.538221 1.530780 0.000000 4.045857 3.152379 8.316059 1.516072 2.595046 2.642017 0.000000 4.473534 4.609488 8.716276 1.516666 2.624537 2.586433 2.531369 0.000000 4.776715 4.316182 9.287449 2.631575 1.480377 2.596658 3.893629 3.087183 0.000000 1.357214 1.219076 5.905358 2.617299 2.601211 1.472005 3.044792 3.846771 3.820705 0.000000 5.891697 5.138699 10.355498 3.809234 2.525302 3.816888 4.866999 4.283811 1.342809 4.862456 0.000000 1.455180 2.735690 3.586979 4.837526 5.006074 3.696925 5.008978 5.819595 6.108536 2.421687 7.135774 0.000000 7.041248 6.543427 11.344967 5.047191 3.893804 5.022678 6.216823 5.190976 2.479552 6.154061 1.507860 8.324989 0.000000 6.428353 5.161408 10.881251 4.436524 3.095337 4.508756 5.116013 5.219507 2.528854 5.240616 1.506270 7.498260 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3.857917 0.000000 5.127638 4.111581 9.396040 2.143311 3.090350 3.524527 1.094579 2.757475 4.161764 4.086785 4.965170 6.099370 6.251030 5.120748 7.481210 6.137550 7.398654 8.187982 5.185862 8.207390 8.930298 8.927875 3.115154 4.340366 1.768483 0.000000 3.978728 3.502260 7.864992 2.159928 3.470515 3.085667 1.094917 2.799251 4.757506 3.284981 5.837330 4.812770 7.139334 6.179622 6.173383 4.590955 5.780326 6.678270 3.602475 6.501019 7.293486 7.422515 3.654656 3.800152 1.771094 1.769687 0.000000 4.476391 4.905552 8.359201 2.151823 3.502982 3.073881 2.745751 1.094317 4.122584 4.092753 5.357312 5.720014 6.256697 6.266263 6.690640 5.752006 6.708666 7.300448 5.262112 7.494041 8.638984 9.012849 4.317556 3.081995 3.765978 3.048289 2.564939 0.000000 5.483561 5.326615 9.776746 2.152621 3.081231 3.472577 2.812806 1.094952 3.346175 4.723328 4.316137 6.802650 5.138487 5.161605 7.864764 7.039509 8.133573 8.670010 6.467867 9.019665 10.066246 10.287299 3.832695 3.672901 3.798694 2.592548 3.201801 1.769490 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7.403134 12.159194 5.467281 13.505463 12.168337 5.688877 4.519150 4.033065 4.738997 4.731104 3.518465 2.106603 1.084906 9.621766 9.160203 8.258439 9.680620 8.234606 9.963254 11.189642 10.881862 11.525938 5.347464 13.788932 13.617758 14.302553 13.011045 11.276254 12.455722 5.862204 6.672546 4.389715 5.821680 4.594425 4.108486 4.138472 2.421771 0.000000 5.023101 5.356348 3.812578 7.820616 8.180236 7.043403 7.385297 8.848267 9.471006 5.658830 10.417064 3.656595 11.732086 10.478933 3.957192 2.910080 2.641640 3.265829 3.407924 2.823669 2.119132 1.085697 7.965520 7.425096 6.840529 8.347001 6.926977 8.535109 9.712659 9.282985 9.781266 3.512705 11.988608 11.834359 12.561398 11.365818 9.634420 10.740803 4.146006 4.982963 3.447725 4.481086 3.279255 3.548212 3.615962 3.074226 1.849779 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:-.3845,-.7101,-.3107;.5717,.1626,1.5485;-4.6931,-2.3381,-.8847;2.4901,1.366,-.6873;3.1967,.296,.1111;1.8251,-.0079,-.4969;1.952,2.5724,.0567;2.9415,1.6882,-2.099;4.3837,-.4362,-.3851;.6497,-.1613,.3758;5.4726,-.7775,.3226;-1.6622,-.882,.3642;6.609,-1.5283,-.3244;5.6893,-.4665,1.7804;-2.3712,-2.1241,-.169;-2.5891,.2739,.0474;-3.7692,-.1598,-.447;-3.7508,-1.6241,-.5488;-2.1795,1.6733,.3335;-4.9773,.6505,-.8022;-5.8844,.9814,.3604;-5.6618,.702,1.6434;3.1532,.4634,1.181;1.8044,-.6279,-1.3844;1.6632,2.3363,1.0807;2.722,3.3496,.0909;1.08,2.9862,-.4601;2.1255,2.1626,-2.6527;3.7814,2.3902,-2.0721;3.2553,.8031,-2.6536;4.3559,-.7207,-1.4339;-1.4815,-.9363,1.4383;6.7837,-2.482,.188;6.4181,-1.7348,-1.38;7.5429,-.9587,-.2472;6.5978,.1343,1.9056;4.8624,.0727,2.2424;5.8505,-1.3927,2.3444;-2.4364,-2.9379,.5544;-1.8734,-2.5027,-1.0654;-2.9486,2.3923,.0523;-1.2545,1.9184,-.199;-1.9642,1.7844,1.4014;-4.674,1.5876,-1.2823;-5.5624,.1069,-1.5521;-6.7959,1.5059,.0809;-6.3754,.9877,2.4089;-4.7677,.1827,1.9746; 0.6479300 0.1073405 0.1021315 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= 1.51D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639687971357 -965.639687971 1 9.613213879371e+02 -5.796568325744e+03 2.094860899071e+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 4.0624 305.20 0.0005 0.000 79 83 -0.30177 80 83 0.26343 81 83 -0.34816 82 83 0.45900 -965.490395803 2 Singlet-A 4.1253 300.54 0.0024 0.000 79 83 0.25739 80 83 -0.22115 81 83 0.30092 82 83 0.53647 3 Singlet-A 4.7165 262.87 0.0049 0.000 80 83 0.51732 81 83 0.47124 4 Singlet-A 5.0198 246.99 0.1679 0.000 82 84 0.69530 5 Singlet-A 5.2602 235.70 0.3773 0.000 78 83 -0.28080 79 83 0.50453 80 83 0.29864 81 83 -0.21889 6 Singlet-A 5.4404 227.89 0.1082 0.000 78 83 0.63674 79 83 0.24110 80 83 0.11787 7 Singlet-A 5.5975 221.50 0.0048 0.000 76 83 -0.24075 77 83 0.61732 77 84 0.18889 8 Singlet-A 5.6157 220.78 0.0111 0.000 82 85 0.20050 82 86 0.49061 82 87 -0.44347 82 89 0.10640 9 Singlet-A 5.8637 211.44 0.0040 0.000 76 83 0.42590 77 84 0.39990 78 84 -0.16764 79 84 0.23718 80 84 0.12223 81 84 -0.13013 10 Singlet-A 5.9205 209.41 0.0110 0.000 82 85 0.64519 82 87 0.23421 82 89 -0.14519 PT17800.600S 2025-01-27T15:16:46.000 -19.17675 -19.12180 -19.12153 -10.31421 -10.26719 -10.24390 -10.20851 -10.19875 -10.18715 -10.18612 -10.18362 -10.17845 -10.17836 -10.17793 -10.17560 -10.16814 -10.16078 -10.15938 -10.15644 -10.15545 -10.15498 -10.15493 -1.11472 -1.04983 -1.03108 -0.88513 -0.87308 -0.80650 -0.80299 -0.76261 -0.74608 -0.73288 -0.71016 -0.69014 -0.68619 -0.68052 -0.67226 -0.63106 -0.57986 -0.56797 -0.56176 -0.55442 -0.53590 -0.51698 -0.50103 -0.49233 -0.48090 -0.47441 -0.46857 -0.46707 -0.45623 -0.44762 -0.44012 -0.43012 -0.42887 -0.42484 -0.41991 -0.41543 -0.40797 -0.39885 -0.39671 -0.39187 -0.38844 -0.38308 -0.38024 -0.37921 -0.37836 -0.36980 -0.36753 -0.36279 -0.35783 -0.35150 -0.34900 -0.32787 -0.31921 -0.31417 -0.29714 -0.28098 -0.27210 -0.26777 -0.26208 -0.22737 -0.06238 -0.01665 0.00109 0.00448 0.01086 0.01445 0.02057 0.02189 0.02302 0.03048 0.03144 0.03758 0.03998 0.04266 0.04923 0.05107 0.05360 0.05580 0.05890 0.06186 0.06422 0.06729 0.07013 0.07415 0.07732 0.08153 0.08416 0.08605 0.08710 0.08956 0.09699 0.09961 0.10172 0.10383 0.10727 0.11200 0.11538 0.12043 0.12455 0.12495 0.12621 0.13024 0.13296 0.13570 0.13844 0.13957 0.14286 0.14420 0.14532 0.15252 0.15359 0.15642 0.15794 0.16336 0.16711 0.16915 0.17257 0.17464 0.17791 0.18304 0.18424 0.18586 0.19000 0.19260 0.19645 0.20010 0.20300 0.20445 0.20537 0.20806 0.21147 0.21188 0.21339 0.21549 0.21900 0.22115 0.22564 0.22835 0.23117 0.23451 0.23713 0.23764 0.23909 0.24469 0.24537 0.24602 0.24777 0.25108 0.25362 0.25555 0.26010 0.26195 0.26551 0.26956 0.27499 0.27622 0.27774 0.28041 0.28338 0.28424 0.28725 0.29087 0.29418 0.29683 0.30063 0.30337 0.30587 0.30949 0.31169 0.31720 0.32020 0.32562 0.32594 0.32967 0.33199 0.34065 0.34765 0.34884 0.35193 0.35825 0.36254 0.36650 0.37032 0.37334 0.37858 0.38203 0.38711 0.38988 0.39772 0.40216 0.40990 0.42156 0.42525 0.42641 0.43496 0.43826 0.43884 0.45168 0.45523 0.45965 0.46267 0.47270 0.48160 0.48701 0.48848 0.49457 0.50976 0.51444 0.52174 0.52705 0.53232 0.53737 0.54380 0.55127 0.55513 0.55975 0.56773 0.57433 0.57691 0.58464 0.58837 0.59252 0.60157 0.61007 0.61302 0.61692 0.62253 0.62776 0.62912 0.63247 0.63866 0.64034 0.64641 0.65073 0.65333 0.66113 0.66419 0.66807 0.66980 0.67920 0.68248 0.68373 0.68503 0.68729 0.69413 0.69757 0.69868 0.70283 0.70578 0.71225 0.71359 0.71830 0.72220 0.72312 0.73021 0.73293 0.73879 0.74252 0.74761 0.74831 0.75498 0.76358 0.76651 0.76874 0.77482 0.77518 0.78647 0.79225 0.79566 0.80005 0.80809 0.81841 0.82475 0.82996 0.83972 0.84176 0.84846 0.85563 0.86532 0.87911 0.88693 0.89709 0.90224 0.91462 0.92400 0.93171 0.93650 0.94229 0.94677 0.96907 0.98505 0.99025 1.00303 1.00608 1.00916 1.04405 1.04859 1.06670 1.07738 1.08180 1.09046 1.10092 1.10627 1.11094 1.12607 1.13116 1.14761 1.14920 1.15662 1.16776 1.18563 1.18882 1.19221 1.20794 1.22171 1.24564 1.24953 1.26129 1.27664 1.28451 1.29150 1.31137 1.31781 1.32855 1.35058 1.36381 1.37616 1.38094 1.38427 1.40333 1.40520 1.41550 1.42409 1.42973 1.43560 1.45445 1.45883 1.46449 1.46922 1.47141 1.47305 1.47839 1.48351 1.49452 1.50380 1.50765 1.51411 1.52151 1.52494 1.53498 1.53538 1.54940 1.56133 1.56783 1.57047 1.57333 1.58544 1.58892 1.59057 1.59944 1.60512 1.61006 1.62150 1.62739 1.63263 1.63794 1.64009 1.64622 1.65772 1.65983 1.66867 1.67777 1.68376 1.68675 1.68913 1.69929 1.70262 1.70999 1.71522 1.71763 1.72459 1.73268 1.73482 1.73995 1.74816 1.75455 1.76473 1.77433 1.78174 1.78715 1.79737 1.80439 1.81013 1.81811 1.82863 1.83345 1.83819 1.85175 1.86031 1.86676 1.87638 1.89280 1.89572 1.90223 1.90390 1.91929 1.92229 1.93869 1.95194 1.95700 1.96748 1.97682 1.98807 2.00007 2.01041 2.02155 2.03466 2.04656 2.04899 2.05639 2.06446 2.07633 2.09584 2.09995 2.10695 2.11312 2.12383 2.13804 2.14312 2.14725 2.16103 2.16637 2.17892 2.18353 2.18772 2.19291 2.21226 2.21975 2.23219 2.23848 2.24598 2.27047 2.29014 2.30263 2.31679 2.32453 2.33504 2.35056 2.36917 2.38230 2.39075 2.40718 2.41956 2.42854 2.44383 2.45263 2.46124 2.47672 2.47843 2.48285 2.48468 2.50414 2.51334 2.51728 2.52789 2.53277 2.54371 2.54827 2.55148 2.55383 2.55738 2.56704 2.57077 2.57648 2.58320 2.58926 2.60104 2.61579 2.61672 2.62938 2.63350 2.64097 2.64974 2.66222 2.66777 2.67560 2.68603 2.69516 2.69756 2.70375 2.72830 2.73529 2.74484 2.75109 2.75669 2.76515 2.77019 2.77694 2.79120 2.80105 2.81449 2.83112 2.83846 2.84694 2.85420 2.85749 2.87427 2.87659 2.88309 2.89070 2.89647 2.90637 2.91818 2.92688 2.93822 2.95003 2.95301 2.96453 2.98194 2.98340 3.00261 3.01811 3.05465 3.06243 3.07473 3.07685 3.09129 3.10826 3.11371 3.13435 3.14815 3.16130 3.16460 3.19586 3.20718 3.21695 3.22786 3.23710 3.25325 3.26846 3.29191 3.31126 3.34205 3.35159 3.36774 3.37134 3.45393 3.50264 3.52931 3.54759 3.58141 3.61884 3.65865 3.66882 3.68594 3.70537 3.76393 3.76922 3.78119 3.80492 3.81619 3.82143 3.83191 3.83629 3.84325 3.84649 3.85620 3.85904 3.86897 3.89413 3.92646 3.99208 4.05036 4.09810 4.15391 4.16872 4.21084 4.26565 4.28126 4.30387 4.31548 4.40576 4.45133 4.53487 4.57078 4.59838 5.07153 5.10261 5.13648 5.21201 5.28582 5.38512 5.66436 5.73362 5.90835 23.65053 23.69695 23.77625 23.80714 23.83150 23.86124 23.88442 23.89582 23.90739 23.94161 23.95137 23.97728 23.99689 23.99974 24.00508 24.01853 24.19772 24.24976 24.27293 49.93005 50.01758 50.02291 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 0.123567 -0.345657 -0.455609 0.289400 0.571325 -0.125103 -0.602344 -0.566923 -0.167786 -0.355104 0.136029 -0.673225 -0.644833 -0.775429 -0.363213 0.721491 1.110375 -0.316522 -0.736111 -0.901913 0.038401 -0.511024 0.169050 0.193260 0.156883 0.163411 0.158831 0.164227 0.160628 0.153480 0.139495 0.239715 0.158500 0.150722 0.160188 0.164987 0.151877 0.162322 0.223869 0.232377 0.180141 0.196165 0.205781 0.194869 0.187012 0.165429 0.160163 0.156825 -0.00000 4.8890 4.1981 -1.0286 6.5257 -146.7618 -138.1131 -135.5755 -23.8739 -7.3777 -7.0390 -6.6116 2.0370 4.5746 -23.8739 -7.3777 -7.0390 205.8172 19.7035 -7.0485 46.9093 123.2719 34.0662 2.0934 -2.5057 8.8329 27.0931 -12714.6319 -1637.8489 -946.8138 -825.2863 5.6602 -97.2370 -48.0857 -23.5122 5.7144 -2584.1889 -2176.5004 -423.1043 -130.7724 -38.3545 -23.9906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639688 RMSD=3.063e-09 PG=C01 [X(C19H26O3)] 0 0.3338451997 0.65496928 -0.3489232389 0 -0.6459928181 -0.0948226571 1.5510831832 0 4.6788149676 2.1545998759 -0.9942330901 0 -2.5850965189 -1.37489767 -0.6235005756 0 -3.2697680534 -0.2479937644 0.1134657332 0 -1.8903112642 -0.007645904 -0.5050976663 0 -2.0755877651 -2.5507874057 0.1865362186 0 -3.0399702291 -1.7629329761 -2.0173425889 0 -4.4391223167 0.4821828486 -0.425950362 0 -0.7139478604 0.166891717 0.3623720067 0 -5.5219497154 0.8850682374 0.2583774201 0 1.6133789504 0.8349879657 0.3203560369 0 -6.6398267935 1.624564169 -0.4323741063 0 -5.7490550236 0.6580861715 1.7300264452 0 2.3509268068 2.0305609657 -0.2765071241 0 2.5152403891 -0.3563854552 0.0697887069 0 3.7058193166 0.0239402073 -0.4429271994 0 3.7200995434 1.4805862692 -0.6236685411 0 2.0740766435 -1.7290165324 0.4294779393 0 4.8965874218 -0.8306828026 -0.7494459442 0 5.7932675341 -1.1181324164 0.4325465332 0 5.5737093502 -0.7649822604 1.6978205811 0 -3.2326860241 -0.3583221432 1.1909886537 0 -1.8536869142 0.5629134046 -1.4246866127 0 -1.7841475235 -2.2661515796 1.1973513112 0 -2.8626672827 -3.3079167628 0.2597734608 0 -1.2116782431 -3.0110398653 -0.3040461371 0 -2.2333038817 -2.2843417719 -2.541701381 0 -3.8953055942 -2.4437547392 -1.9556698822 0 -3.3327954782 -0.9024202368 -2.6200707386 0 -4.4023988121 0.7088998247 -1.4883695923 0 1.4311816626 0.9512160357 1.3892676458 0 -6.7946411446 2.6081716215 0.0271741339 0 -6.4418081155 1.7694605344 -1.4968889081 0 -7.5862552475 1.0805946129 -0.3279244672 0 -6.6709313894 0.0849596577 1.8841495834 0 -4.9353918606 0.1266139982 2.2234625683 0 -5.8911193416 1.6167518764 2.2426254159 0 2.4323554028 2.8806081994 0.4021923919 0 1.8638412807 2.3710447868 -1.1938512843 0 2.827815065 -2.4788770843 0.1903012737 0 1.1451525083 -1.9821652904 -0.0923969284 0 1.8537203641 -1.7774562 1.5010950828 0 4.5738119839 -1.7855393129 -1.1793818445 0 5.4954111629 -0.3414307887 -1.525530397 0 6.6936682431 -1.6769096027 0.1851484777 0 6.279006893 -1.0245673046 2.4802475211 0 4.6905208834 -0.2090394207 1.9972253454 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.3338,.655,-.3489;-.646,-.0948,1.5511;4.6788,2.1546,-.9942;-2.5851,-1.3749,-.6235;-3.2698,-.248,.1135;-1.8903,-.0076,-.5051;-2.0756,-2.5508,.1865;-3.04,-1.7629,-2.0173;-4.4391,.4822,-.4259;-.7139,.1669,.3624;-5.522,.8851,.2584;1.6134,.835,.3204;-6.6398,1.6246,-.4324;-5.7491,.6581,1.73;2.3509,2.0306,-.2765;2.5152,-.3564,.0698;3.7058,.0239,-.4429;3.7201,1.4806,-.6237;2.0741,-1.729,.4295;4.8966,-.8307,-.7494;5.7933,-1.1181,.4325;5.5737,-.765,1.6978;-3.2327,-.3583,1.191;-1.8537,.5629,-1.4247;-1.7841,-2.2662,1.1974;-2.8627,-3.3079,.2598;-1.2117,-3.011,-.304;-2.2333,-2.2843,-2.5417;-3.8953,-2.4438,-1.9557;-3.3328,-.9024,-2.6201;-4.4024,.7089,-1.4884;1.4312,.9512,1.3893;-6.7946,2.6082,.0272;-6.4418,1.7695,-1.4969;-7.5863,1.0806,-.3279;-6.6709,.085,1.8841;-4.9354,.1266,2.2235;-5.8911,1.6168,2.2426;2.4324,2.8806,.4022;1.8638,2.371,-1.1939;2.8278,-2.4789,.1903;1.1452,-1.9822,-.0924;1.8537,-1.7775,1.5011;4.5738,-1.7855,-1.1794;5.4954,-.3414,-1.5255;6.6937,-1.6769,.1851;6.279,-1.0246,2.4802;4.6905,-.209,1.9972; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Allethrin CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1774.7794858715 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 -0.0492808260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265457 0.000000 4.641560 6.316020 0.000000 3.565946 3.182378 8.084504 0.000000 3.743685 2.995731 8.377316 1.510565 0.000000 2.326010 2.404955 6.933108 1.538221 1.530780 0.000000 4.045857 3.152379 8.316059 1.516072 2.595046 2.642017 0.000000 4.473534 4.609488 8.716276 1.516666 2.624537 2.586433 2.531369 0.000000 4.776715 4.316182 9.287449 2.631575 1.480377 2.596658 3.893629 3.087183 0.000000 1.357214 1.219076 5.905358 2.617299 2.601211 1.472005 3.044792 3.846771 3.820705 0.000000 5.891697 5.138699 10.355498 3.809234 2.525302 3.816888 4.866999 4.283811 1.342809 4.862456 0.000000 1.455180 2.735690 3.586979 4.837526 5.006074 3.696925 5.008978 5.819595 6.108536 2.421687 7.135774 0.000000 7.041248 6.543427 11.344967 5.047191 3.893804 5.022678 6.216823 5.190976 2.479552 6.154061 1.507860 8.324989 0.000000 6.428353 5.161408 10.881251 4.436524 3.095337 4.508756 5.116013 5.219507 2.528854 5.240616 1.506270 7.498260 2.530520 0.000000 2.442563 4.103519 2.439176 6.006819 6.077508 4.711119 6.387268 6.817835 6.965958 3.643472 7.973734 1.526308 9.001265 8.456924 0.000000 2.440623 3.500863 3.481127 5.247042 5.786189 4.456568 5.089669 6.098759 7.022259 3.284369 8.134691 1.515094 9.380383 8.490237 2.417526 0.000000 3.431799 4.788366 2.406319 6.447091 7.003024 5.596565 6.360040 7.153836 8.157840 4.494806 9.294358 2.370381 10.468739 9.722063 2.426923 1.350927 0.000000 3.496262 5.125839 1.229125 6.921653 7.238066 5.805653 7.106222 7.626355 8.222457 4.728514 9.303124 2.397134 10.362693 9.791898 1.515793 2.303700 1.467886 0.000000 3.052491 3.365615 4.888158 4.789787 5.554275 4.421868 4.237221 5.669352 6.931300 3.372247 8.035069 2.607349 9.376641 8.281973 3.835294 1.485974 2.548830 3.757667 0.000000 4.815205 6.046000 3.003208 7.502508 8.232467 6.840986 7.241964 8.091081 9.433119 5.805980 10.606857 3.833848 11.799052 11.031497 3.858857 2.562600 1.497419 2.596519 3.188014 0.000000 5.793089 6.615313 3.740118 8.448559 9.110300 7.819830 8.001994 9.189332 10.392297 6.633254 11.492488 4.615055 12.761360 11.750048 4.718764 3.384865 2.535394 3.488116 3.769028 1.511214 0.000000 5.801862 6.257423 4.070866 8.504507 8.999142 7.819080 7.999052 9.433654 10.311286 6.495109 11.309656 4.487932 12.626089 11.411887 4.700996 3.488792 2.948595 3.723944 3.845190 2.540064 1.331856 0.000000 4.014752 2.624897 8.583811 2.178341 1.083791 2.191267 2.674828 3.507629 2.185504 2.703053 2.767040 5.066195 4.263303 2.766905 6.247963 5.856257 7.138534 7.417263 5.533573 8.370991 9.089576 8.830337 0.000000 2.439475 3.278162 6.737384 2.220804 2.242492 1.082831 3.512892 2.677325 2.772809 2.156251 4.048783 3.890982 5.001892 5.013498 4.599031 4.708088 5.671195 5.705335 4.911028 6.925624 8.046809 8.165756 3.097107 0.000000 3.925532 2.476932 8.131173 2.179760 2.730355 2.830274 1.089817 3.487775 4.151788 2.786076 4.978255 4.682881 6.432052 4.955341 6.142706 4.837700 6.170476 6.902963 3.970395 7.105126 7.701954 7.526090 2.395437 3.857917 0.000000 5.127638 4.111581 9.396040 2.143311 3.090350 3.524527 1.094579 2.757475 4.161764 4.086785 4.965170 6.099370 6.251030 5.120748 7.481210 6.137550 7.398654 8.187982 5.185862 8.207390 8.930298 8.927875 3.115154 4.340366 1.768483 0.000000 3.978728 3.502260 7.864992 2.159928 3.470515 3.085667 1.094917 2.799251 4.757506 3.284981 5.837330 4.812770 7.139334 6.179622 6.173383 4.590955 5.780326 6.678270 3.602475 6.501019 7.293486 7.422515 3.654656 3.800152 1.771094 1.769687 0.000000 4.476391 4.905552 8.359201 2.151823 3.502982 3.073881 2.745751 1.094317 4.122584 4.092753 5.357312 5.720014 6.256697 6.266263 6.690640 5.752006 6.708666 7.300448 5.262112 7.494041 8.638984 9.012849 4.317556 3.081995 3.765978 3.048289 2.564939 0.000000 5.483561 5.326615 9.776746 2.152621 3.081231 3.472577 2.812806 1.094952 3.346175 4.723328 4.316137 6.802650 5.138487 5.161605 7.864764 7.039509 8.133573 8.670010 6.467867 9.019665 10.066246 10.287299 3.832695 3.672901 3.798694 2.592548 3.201801 1.769490 0.000000 4.585611 5.026892 8.727807 2.183708 2.811489 2.711917 3.489230 1.090647 2.820505 4.110566 4.033978 6.010769 4.701928 5.215059 6.811708 6.460110 7.425644 7.707637 6.262370 8.439616 9.625489 9.898934 3.851005 2.400814 4.339445 3.781658 3.782775 1.767691 1.770186 0.000000 4.871679 4.898452 9.208836 2.897033 2.182745 2.791209 4.341074 2.871582 1.086961 4.162173 2.082199 6.283070 2.638115 3.489146 6.987332 7.170525 8.203982 8.204766 7.180969 9.454495 10.534685 10.575768 3.112258 2.553684 4.787407 4.643446 5.041951 3.843693 3.227188 2.240793 0.000000 2.076829 2.331316 4.204323 5.058906 5.016443 3.942125 5.099806 6.242019 6.162425 2.504248 7.044808 1.090540 8.301383 7.194292 2.187629 2.150821 3.064434 3.093750 2.918588 4.445031 4.921922 4.494561 4.848285 4.342750 4.552651 6.152488 5.054848 6.272942 7.147440 6.496633 6.509238 0.000000 7.400795 6.887260 11.527758 5.831679 4.537605 5.583750 6.993548 6.114259 3.205249 6.561024 2.154596 8.597961 1.096647 2.792094 9.168821 9.770584 10.823997 10.595037 9.880648 12.211211 13.134120 12.928469 4.779338 5.541120 7.087552 7.107364 7.928097 7.165306 6.153030 5.596118 3.409828 8.500880 0.000000 6.961996 6.808609 11.138638 5.052130 4.089646 4.985768 6.368857 4.931651 2.610506 6.231650 2.170080 8.310334 1.092428 3.482534 8.880861 9.338223 10.350460 10.203447 9.405877 11.656699 12.718411 12.688665 4.695808 4.744663 6.725987 6.455685 7.185424 5.936030 4.944324 4.250464 2.298707 8.425164 1.775020 0.000000 7.931557 7.285569 12.330020 5.579283 4.537845 5.801675 6.619597 5.622143 3.205020 6.967063 2.154841 9.225717 1.096604 2.790874 9.982618 10.210940 11.341988 11.317293 10.089082 12.635348 13.580293 13.442264 4.830232 5.859456 6.869616 6.474311 7.574779 6.699082 5.356650 5.222854 3.409066 9.180395 1.756770 1.775042 0.000000 7.374173 6.036815 11.890553 5.011341 3.848908 5.345223 5.562934 5.640942 3.236560 6.148835 2.145569 8.463911 2.781660 1.096396 9.478804 9.374030 10.634659 10.780095 9.048853 11.898812 12.605984 12.275518 3.535322 5.863675 5.466267 5.352858 6.646567 6.700320 5.370541 5.692633 4.112107 8.163305 3.135325 3.784371 2.592755 0.000000 5.887375 4.347421 10.339210 3.985427 2.714170 4.090915 4.415431 5.014722 2.718842 4.613661 2.186518 6.856384 3.493196 1.089949 7.935068 7.770683 9.043821 9.211782 7.469565 10.316124 10.948101 10.559946 2.049481 4.795441 4.087612 4.466348 5.486275 5.985046 5.015349 5.204521 3.794843 6.473724 3.799818 4.336963 3.800886 1.768888 0.000000 6.811118 5.560492 11.067522 5.300418 3.857730 5.118116 6.012834 6.139923 3.242968 5.695661 2.146832 7.786127 2.777813 1.096348 8.628360 8.904009 10.092100 10.030439 8.827571 11.459365 12.135933 11.722277 3.474784 5.555233 5.747761 6.111922 7.056852 7.175509 6.172250 6.044590 4.118350 7.401841 2.589882 3.782928 3.125488 1.755847 1.770393 0.000000 3.149824 4.432761 2.742931 6.658543 6.510432 5.277370 7.061736 7.573835 7.324989 4.155125 8.202063 2.204990 9.196664 8.581272 1.090800 3.255071 3.239829 2.161189 4.623608 4.601347 5.223656 4.983682 6.573094 5.203783 6.700769 8.145882 6.963424 7.557221 8.599282 7.528768 7.416496 2.387304 9.238632 9.142863 10.205179 9.637514 8.073736 8.617700 0.000000 2.449430 4.462559 2.830331 5.843837 5.909517 4.497356 6.453604 6.466473 6.624562 3.731638 7.672484 2.171411 8.570266 8.333035 1.093024 3.075708 3.076633 2.136286 4.414737 4.432393 5.500902 5.653278 6.253918 4.140367 6.366260 7.530173 6.262380 6.346331 7.545226 6.305134 6.489625 2.979196 8.747368 8.332919 9.577025 9.356421 7.933793 8.515735 1.769242 0.000000 4.041243 4.427503 5.128200 5.583964 6.493325 5.371339 4.903932 6.310085 7.871215 4.424227 9.002185 3.531780 10.337417 9.261425 4.558548 2.148766 2.726896 4.139573 1.089779 2.807043 3.271730 3.570712 6.498292 5.811810 4.725421 5.750976 4.104276 5.754703 7.057392 6.952448 8.078109 3.892768 10.885602 10.335420 11.017770 9.983415 8.437400 9.849164 5.378231 5.134868 0.000000 2.771011 3.077546 5.514790 3.816491 4.747763 3.644597 3.282423 4.611803 6.112969 2.877762 7.265970 2.885473 8.586617 7.604094 4.194015 2.132277 3.271750 4.347787 1.095143 3.978805 4.756794 4.929354 4.842460 4.152765 3.213238 4.236067 2.580316 4.183822 5.393614 5.254237 6.321859 3.298768 9.172013 8.579584 9.255996 8.322915 6.839823 8.240974 5.054510 4.547544 1.777075 0.000000 3.413104 3.013689 5.446915 4.937515 5.524030 4.601610 4.214922 6.027257 6.958401 3.416153 7.939389 2.876938 9.351598 7.986643 4.231794 2.122661 3.233345 4.314259 1.095110 3.901327 4.134796 3.860327 5.289767 5.270901 3.683092 5.111507 3.765227 5.771040 6.741252 6.682039 7.365996 2.763457 9.808177 9.507067 10.031296 8.734129 7.087972 8.488407 4.820785 4.947009 1.777367 1.755902 0.000000 4.962163 6.128648 3.945884 7.192190 8.096743 6.737986 6.831241 7.659789 9.324334 5.843748 10.541523 4.228539 11.744468 10.999888 4.507663 2.800112 2.137754 3.421289 2.973264 1.095801 2.128572 3.212417 8.282332 6.847492 6.804667 7.725932 5.978291 6.959996 8.530054 8.085167 9.321484 4.895295 12.247539 11.579409 12.522258 11.803739 10.279136 11.523910 5.372164 4.961990 2.324920 3.602208 3.818890 0.000000 5.386927 6.873370 2.679417 8.196116 8.917590 7.463350 8.070468 8.666907 10.029076 6.509893 11.228039 4.456617 12.341966 11.748860 4.132092 3.380338 2.123244 2.699043 4.177677 1.095566 2.127451 3.252002 9.141085 7.405218 8.006910 9.046813 7.321467 8.033713 9.632775 8.913471 9.953453 5.165747 12.734066 12.122454 13.213115 12.642295 11.093947 12.152636 4.845613 4.544869 3.824765 4.865247 4.948186 1.747745 0.000000 6.794869 7.631474 4.486763 9.318830 10.065635 8.771977 8.812691 9.980084 11.356679 7.635692 12.481603 5.668973 13.750024 12.753831 5.728688 4.383646 3.494941 4.412038 4.626342 2.195237 1.088191 2.091434 10.063940 8.981406 8.558336 9.694808 8.032043 9.353904 10.830398 10.440262 11.472378 6.004225 14.153493 13.683839 14.552776 13.586880 11.943302 13.170357 6.243145 6.450954 3.948164 5.563833 5.016664 2.523397 2.479061 0.000000 6.794851 7.048645 4.973905 9.398314 9.868324 8.756950 8.797142 10.373853 11.206899 7.403134 12.159194 5.467281 13.505463 12.168337 5.688877 4.519150 4.033065 4.738997 4.731104 3.518465 2.106603 1.084906 9.621766 9.160203 8.258439 9.680620 8.234606 9.963254 11.189642 10.881862 11.525938 5.347464 13.788932 13.617758 14.302553 13.011045 11.276254 12.455722 5.862204 6.672546 4.389715 5.821680 4.594425 4.108486 4.138472 2.421771 0.000000 5.023101 5.356348 3.812578 7.820616 8.180236 7.043403 7.385297 8.848267 9.471006 5.658830 10.417064 3.656595 11.732086 10.478933 3.957192 2.910080 2.641640 3.265829 3.407924 2.823669 2.119132 1.085697 7.965520 7.425096 6.840529 8.347001 6.926977 8.535109 9.712659 9.282985 9.781266 3.512705 11.988608 11.834359 12.561398 11.365818 9.634420 10.740803 4.146006 4.982963 3.447725 4.481086 3.279255 3.548212 3.615962 3.074226 1.849779 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:-.3845,-.7101,-.3107;.5717,.1626,1.5485;-4.6931,-2.3381,-.8847;2.4901,1.366,-.6873;3.1967,.296,.1111;1.8251,-.0079,-.4969;1.952,2.5724,.0567;2.9415,1.6882,-2.099;4.3837,-.4362,-.3851;.6497,-.1613,.3758;5.4726,-.7775,.3226;-1.6622,-.882,.3642;6.609,-1.5283,-.3244;5.6893,-.4665,1.7804;-2.3712,-2.1241,-.169;-2.5891,.2739,.0474;-3.7692,-.1598,-.447;-3.7508,-1.6241,-.5488;-2.1795,1.6733,.3335;-4.9773,.6505,-.8022;-5.8844,.9814,.3604;-5.6618,.702,1.6434;3.1532,.4634,1.181;1.8044,-.6279,-1.3844;1.6632,2.3363,1.0807;2.722,3.3496,.0909;1.08,2.9862,-.4601;2.1255,2.1626,-2.6527;3.7814,2.3902,-2.0721;3.2553,.8031,-2.6536;4.3559,-.7207,-1.4339;-1.4815,-.9363,1.4383;6.7837,-2.482,.188;6.4181,-1.7348,-1.38;7.5429,-.9587,-.2472;6.5978,.1343,1.9056;4.8624,.0727,2.2424;5.8505,-1.3927,2.3444;-2.4364,-2.9379,.5544;-1.8734,-2.5027,-1.0654;-2.9486,2.3923,.0523;-1.2545,1.9184,-.199;-1.9642,1.7844,1.4014;-4.674,1.5876,-1.2823;-5.5624,.1069,-1.5521;-6.7959,1.5059,.0809;-6.3754,.9877,2.4089;-4.7677,.1827,1.9746; 0.6479300 0.1073405 0.1021315 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= 1.20D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.07D-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= 1168 1167 1167 1167 1168 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646506677341 -965.702311018477 -0.055804341136 -965.702364834199 -0.000053815722 -965.702521213388 -0.000156379190 -965.702539628458 -0.000018415070 -965.702543082730 -0.000003454272 -965.702543189628 -0.000000106898 -965.702543218264 -0.000000028636 -965.702543218684 -0.000000000420 -965.702543218939 -0.000000000255 -965.702543219007 -0.000000000068 -965.702543219 11 9.610732719351e+02 -5.796631572182e+03 2.095109406264e+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. PT14991.500S 2025-01-27T15:48:11.000 -19.17571 -19.12028 -19.11986 -10.31066 -10.26458 -10.24172 -10.20714 -10.19772 -10.18554 -10.18462 -10.18234 -10.17738 -10.17671 -10.17671 -10.17497 -10.16672 -10.15991 -10.15842 -10.15526 -10.15432 -10.15381 -10.15377 -1.11056 -1.04618 -1.02719 -0.88340 -0.87086 -0.80542 -0.80169 -0.76125 -0.74457 -0.73176 -0.70885 -0.68938 -0.68557 -0.67919 -0.67093 -0.62965 -0.57817 -0.56666 -0.56068 -0.55318 -0.53493 -0.51582 -0.49971 -0.49092 -0.47983 -0.47337 -0.46758 -0.46613 -0.45536 -0.44661 -0.43914 -0.42959 -0.42797 -0.42434 -0.41919 -0.41458 -0.40711 -0.39816 -0.39609 -0.39086 -0.38777 -0.38202 -0.37934 -0.37881 -0.37814 -0.36898 -0.36690 -0.36216 -0.35681 -0.35096 -0.34843 -0.32731 -0.31886 -0.31317 -0.29607 -0.28060 -0.27136 -0.26752 -0.26172 -0.22734 -0.06154 -0.01551 0.00052 0.00336 0.00959 0.01408 0.01953 0.02079 0.02198 0.02952 0.03071 0.03635 0.03859 0.04176 0.04793 0.05019 0.05225 0.05468 0.05770 0.06059 0.06275 0.06603 0.06879 0.07307 0.07578 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0.94475 0.95556 0.96357 0.96669 0.97531 0.97716 0.98347 0.98933 0.99490 0.99744 1.00109 1.00434 1.00933 1.01847 1.02407 1.02925 1.03355 1.03668 1.03988 1.04530 1.05382 1.06254 1.06499 1.07025 1.07442 1.07682 1.08432 1.08703 1.09264 1.09514 1.10062 1.10396 1.10869 1.11354 1.11614 1.12232 1.12438 1.12638 1.13259 1.13653 1.14285 1.14437 1.14756 1.15271 1.15667 1.15968 1.16513 1.16560 1.17212 1.17934 1.18026 1.18776 1.18895 1.19259 1.19355 1.19933 1.20543 1.20824 1.21598 1.21764 1.22753 1.22893 1.22995 1.23582 1.24428 1.24895 1.25568 1.26009 1.26268 1.26601 1.26708 1.27528 1.27585 1.28241 1.28647 1.29265 1.29932 1.30387 1.30790 1.30816 1.32043 1.32126 1.32295 1.32733 1.33059 1.33922 1.34021 1.34757 1.34860 1.35469 1.35581 1.36162 1.36846 1.37367 1.37783 1.37913 1.38328 1.38795 1.38847 1.39295 1.39660 1.40550 1.40929 1.41277 1.41755 1.42190 1.43105 1.43350 1.44136 1.44524 1.44976 1.45337 1.45813 1.45979 1.46098 1.46562 1.47323 1.47910 1.48387 1.48850 1.49260 1.49900 1.50070 1.50284 1.51485 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4.60351 4.60780 4.62539 4.63278 4.63812 4.65139 4.65181 4.66058 4.66667 4.67686 4.68760 4.69558 4.70611 4.72494 4.73038 4.75077 4.76054 4.77369 4.78016 4.78958 4.79653 4.80009 4.81533 4.81743 4.83896 4.85758 4.86585 4.89260 4.90669 4.91579 4.95352 4.98663 4.99179 5.02051 5.03931 5.07891 5.10016 5.10304 5.11809 5.12489 5.17455 5.23025 5.23507 5.30916 5.32139 5.34888 5.35814 5.39830 5.40963 5.44156 5.44644 5.47339 5.48670 5.50620 5.51121 5.54181 5.54581 5.55834 5.56431 5.59833 5.61744 5.62608 5.64553 5.65670 5.69371 5.69461 5.72040 5.72961 5.74457 5.74720 5.76366 5.76605 5.76966 5.77863 5.78524 5.80199 5.81120 5.81891 5.82270 5.82749 5.85095 5.85505 5.86613 5.88186 5.90462 5.91035 5.92204 6.01889 6.03310 6.12522 6.12888 6.16447 6.19553 6.29394 6.34586 6.44534 6.61235 6.62649 6.69881 6.94958 7.07462 7.10835 7.12151 7.14109 7.17219 7.18727 7.19380 7.20134 7.22525 7.23527 7.23837 7.25914 7.27887 7.28067 7.29332 7.30473 7.31028 7.31848 7.34934 7.35396 7.36941 7.37463 7.38826 7.40407 7.41717 7.43399 7.44102 7.45084 7.46195 7.46942 7.48446 7.50217 7.50738 7.51512 7.57177 7.58386 7.59752 7.61383 7.61622 7.64503 7.65813 7.67187 7.68817 7.69665 7.71829 7.72460 7.74349 7.76512 7.78129 7.79306 7.79821 7.80237 7.83258 7.83920 7.86206 7.87332 7.92888 7.93670 7.94630 7.97089 7.99839 8.02557 8.03803 8.05183 8.05368 8.06351 8.09322 8.10211 8.10768 8.11457 8.12789 8.13365 8.14516 8.15498 8.16623 8.18097 8.21839 8.24267 8.28387 8.30142 8.34645 8.40461 8.42031 8.43711 8.45259 8.48794 8.61061 8.61561 8.62498 8.65038 8.70667 8.74721 8.76885 8.87838 9.04453 9.30784 14.40417 14.43635 14.43888 14.44730 14.47194 14.49992 14.61091 14.66241 14.69067 14.79558 14.80484 14.97474 15.03860 15.09898 15.21820 24.16098 24.24259 24.25831 24.34076 24.44983 24.45619 24.46152 24.53025 24.53347 24.57162 24.59616 24.66711 24.67218 24.76406 25.10763 25.14787 25.66484 25.72736 25.76909 50.25815 50.41071 50.49738 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 -0.540909 -0.794431 -0.899508 0.369755 0.271628 -0.266155 -0.576061 -0.494420 -0.656269 0.481658 0.464488 0.403126 -0.582990 -0.563614 0.044578 0.345500 0.518036 -0.097907 -0.634192 -0.394576 -0.262349 -0.472373 0.149583 0.134859 0.168033 0.149174 0.163756 0.153716 0.153739 0.162052 0.153604 0.174263 0.167165 0.141845 0.169082 0.167294 0.165142 0.164532 0.176159 0.197488 0.160064 0.234766 0.187937 0.171440 0.163834 0.150370 0.170125 0.186962 -0.00000 4.8340 4.1648 -1.0850 6.4723 -146.7017 -137.9630 -135.3475 -23.6492 -7.1903 -6.9905 -6.6976 2.0410 4.6566 -23.6492 -7.1903 -6.9905 202.7782 19.0820 -6.9954 46.5380 122.5628 33.6224 1.2714 -2.5778 8.7516 26.8226 -12714.9226 -1637.4050 -946.2926 -808.0723 11.2943 -96.2722 -47.8717 -21.6373 5.9685 -2580.1394 -2176.6714 -422.9314 -131.1522 -37.2105 -23.4367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7025432 RMSD=4.819e-09 Dipole=-1.9365501,-1.6170954,-0.3448025 Quadrupole=-5.7807893,2.8386272,2.9421621,-17.1149651,6.3707358,5.0699292 PG=C01 [X(C19H26O3)] 0 0.3338451997 0.65496928 -0.3489232389 0 -0.6459928181 -0.0948226571 1.5510831832 0 4.6788149676 2.1545998759 -0.9942330901 0 -2.5850965189 -1.37489767 -0.6235005756 0 -3.2697680534 -0.2479937644 0.1134657332 0 -1.8903112642 -0.007645904 -0.5050976663 0 -2.0755877651 -2.5507874057 0.1865362186 0 -3.0399702291 -1.7629329761 -2.0173425889 0 -4.4391223167 0.4821828486 -0.425950362 0 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2.6081716215 0.0271741339 0 -6.4418081155 1.7694605344 -1.4968889081 0 -7.5862552475 1.0805946129 -0.3279244672 0 -6.6709313894 0.0849596577 1.8841495834 0 -4.9353918606 0.1266139982 2.2234625683 0 -5.8911193416 1.6167518764 2.2426254159 0 2.4323554028 2.8806081994 0.4021923919 0 1.8638412807 2.3710447868 -1.1938512843 0 2.827815065 -2.4788770843 0.1903012737 0 1.1451525083 -1.9821652904 -0.0923969284 0 1.8537203641 -1.7774562 1.5010950828 0 4.5738119839 -1.7855393129 -1.1793818445 0 5.4954111629 -0.3414307887 -1.525530397 0 6.6936682431 -1.6769096027 0.1851484777 0 6.279006893 -1.0245673046 2.4802475211 0 4.6905208834 -0.2090394207 1.9972253454