Gaussian 16 GINC-HUMERA APULGAR Optimization Prallethrin_RS CONF11 water EM64L-G16RevC.01 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 81 81 628 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H24O3)] C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6412,-.0059,1.075;-1.8011,-1.555,2.1773;3.217,-2.1502,.1109;-3.2687,.9636,-.1263;-2.6792,-.0369,-1.0579;-2.8714,-.3965,.4227;-2.5262,2.2244,.2409;-4.7629,1.1785,-.207;-1.3428,.1392,-1.6804;-1.7433,-.7032,1.3138;-.5842,-.852,-2.1545;.5637,-.383,1.7497;.7348,-.5789,-2.8099;-.9738,-2.2956,-2.069;1.129,-1.7175,1.2719;1.5885,.6436,1.3458;2.6269,.0877,.7062;2.4415,-1.3623,.6149;1.3823,2.0809,1.6397;3.8184,.7944,.1339;3.4455,1.6932,-.9517;3.108,2.4348,-1.8359;-3.3975,-.5597,-1.6839;-3.7065,-1.0569,.6243;-2.8128,3.0218,-.4472;-2.7981,2.5501,1.2464;-1.4443,2.1391,.2011;-5.1596,1.5337,.7457;-4.9991,1.927,-.9656;-5.2923,.2617,-.4685;-.9751,1.1564,-1.779;.4043,-.3603,2.8309;.484,-2.2261,.5525;1.3012,-2.4112,2.0959;.9543,.4873,-2.8651;1.549,-1.065,-2.2653;.7613,-.9833,-3.8251;-1.7988,-2.4758,-1.3813;-1.2706,-2.6763,-3.0504;-.1273,-2.9064,-1.7466;.8924,2.2161,2.6044;.7363,2.5362,.8847;2.3197,2.6351,1.6433;4.3266,1.3688,.9135;4.5438,.064,-.2309;2.8254,3.0972,-2.623; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499767/Gau-3870202.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499767/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Prallethrin_RS CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3258 1.4315 1.2143 1.215 1.4888 1.5196 1.5086 1.5117 1.5358 1.4848 1.0868 1.4699 1.0836 1.0916 1.0914 1.086 1.0915 1.0915 1.0905 1.3352 1.0861 1.4979 1.4977 1.5261 1.5058 1.0931 1.09 1.0935 1.0931 1.0891 1.0938 1.0925 1.5101 1.0919 1.0908 1.3403 1.4814 1.4646 1.4989 1.0904 1.093 1.0889 1.4579 1.0936 1.0921 1.2023 1.0669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 118.4407 121.2686 116.9699 122.099 113.8875 112.3774 122.6179 114.9582 122.9977 111.0945 114.2395 127.3302 114.283 122.4962 114.7424 110.5796 109.1377 110.5516 114.5716 107.2964 107.213 107.7805 111.0334 110.3976 111.9092 107.7456 107.8457 107.7446 124.9029 116.9936 118.079 122.4483 114.7736 122.7464 121.3526 123.195 115.4519 113.2389 105.4755 109.7542 105.0748 112.4489 110.5156 112.1957 110.8955 111.1182 108.0656 108.057 106.2633 113.116 110.7884 110.7413 107.6634 107.948 106.2866 104.6245 113.2476 112.2124 109.6579 109.9463 107.1406 111.8686 120.8972 127.2261 110.0201 127.0467 122.9293 125.6407 125.9463 108.4078 111.002 110.4462 112.0014 107.0958 108.7017 107.4019 111.8208 110.1717 109.8891 109.0156 109.477 106.3094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 178.5161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9424 179.6291 179.9146 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 7.653 -170.3472 69.4614 -176.1717 -57.106 -0.1506 -146.8173 143.8249 -2.8417 -1.9764 144.0237 -142.2687 3.7315 92.1537 -150.0584 -28.0513 165.8619 -76.3502 45.6569 -53.3152 64.4728 -173.5201 153.7528 -86.8158 33.186 84.9981 -155.5704 -35.5686 -59.1789 60.2525 -179.7457 -5.1721 -143.974 135.648 -3.154 157.3811 -24.4605 83.9917 -97.85 -55.7367 122.4217 -37.5284 144.478 35.1748 -142.8188 175.4594 -2.5341 177.9064 -2.386 -0.2337 179.4739 -1.6351 119.3135 -122.73 178.6359 -60.4156 57.541 -14.0063 106.9871 -135.3336 165.7172 -73.2895 44.3899 114.2297 -5.1428 -126.6021 -0.3775 -119.75 118.7907 -120.6424 119.9851 -1.4742 -119.2542 59.7839 0.6515 179.6896 122.1877 -58.7742 179.2436 0.0307 -58.9952 121.7919 58.5578 -120.655 -0.651 178.6437 -179.6144 -0.3197 36.6638 -81.9683 158.3693 -144.4573 96.9105 -22.7519 -178.8282 0.3816 1.8425 -178.9477 -64.1971 57.202 174.0136 115.0133 -123.5875 -6.776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 650 A 628 A 984 650 1901.7109227884 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.40D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.10D-07 NBFU= 627 Berny optimization. local minimum Step number 41 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00083 0.00137 0.00211 0.00476 0.00613 0.00708 0.00799 0.01043 0.01128 0.01408 0.01506 0.01623 0.01920 0.01953 0.02226 0.02361 0.02516 0.02857 0.03466 0.03494 0.03619 0.04134 0.04409 0.04606 0.04774 0.04863 0.05520 0.05640 0.05696 0.05830 0.05959 0.06252 0.06614 0.07003 0.07053 0.07098 0.07352 0.07428 0.07440 0.07606 0.07813 0.08359 0.08418 0.08964 0.09341 0.09956 0.10082 0.10803 0.11194 0.14088 0.15262 0.15658 0.15820 0.15901 0.15932 0.15983 0.15996 0.16008 0.16012 0.16032 0.16047 0.16071 0.16122 0.16134 0.16167 0.16285 0.16344 0.16675 0.16903 0.18607 0.18845 0.20674 0.22134 0.22496 0.23621 0.24419 0.24735 0.24997 0.25225 0.25784 0.26481 0.26738 0.27679 0.28294 0.29650 0.30751 0.30951 0.31306 0.31496 0.31724 0.32645 0.32835 0.33391 0.33959 0.34256 0.34341 0.34394 0.34425 0.34444 0.34476 0.34602 0.34612 0.34622 0.34643 0.34662 0.34680 0.34689 0.34718 0.34759 0.34778 0.34879 0.34951 0.35018 0.35027 0.35186 0.35326 0.35523 0.35593 0.36424 0.37578 0.37721 0.38750 0.41219 0.47828 0.55841 0.58424 0.60229 0.85049 0.95226 0.96544 1.04517 -2.86292244e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.53560 2.75042 2.31852 2.31963 2.82947 2.90257 2.86498 2.87125 2.94493 2.81569 2.05322 2.77841 2.04607 2.06861 2.06764 2.05277 2.06843 2.06892 2.06490 2.53200 2.05339 2.84432 2.84347 2.89399 2.86153 2.06205 2.06317 2.07165 2.07225 2.06099 2.07259 2.07107 2.86192 2.06153 2.06298 2.54860 2.80547 2.77452 2.84702 2.06964 2.06819 2.05954 2.76579 2.06483 2.06917 2.27470 2.01435 2.05411 2.10887 2.04751 2.11392 1.99052 1.96803 2.14540 2.00691 2.14025 1.92550 2.00074 2.22601 2.00349 2.13650 2.00417 1.92468 1.90577 1.92169 1.97672 1.88153 1.88825 1.88730 1.93083 1.91874 1.95062 1.88483 1.89001 1.88697 2.18544 2.03483 2.06291 2.13127 2.00750 2.14376 2.11916 2.15392 2.00966 1.96152 1.84980 1.89301 1.84155 1.97420 1.93991 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0.00005 0.00008 0.00004 0.00006 0.00009 0.00005 0.00001 0.00005 0.00000 0.00006 0.00012 -0.00000 0.00006 -0.00000 0.00006 -0.00012 -0.00009 -0.00021 -0.00019 -0.00014 -0.00012 -0.00006 -0.00006 -0.00012 -0.00013 0.00064 0.00062 0.00057 0.00072 0.00069 0.00064 0.00012 0.00010 0.00013 0.00010 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 2.53560 2.75038 2.31851 2.31964 2.82947 2.90261 2.86497 2.87124 2.94491 2.81570 2.05322 2.77842 2.04607 2.06861 2.06764 2.05276 2.06843 2.06893 2.06490 2.53200 2.05338 2.84431 2.84346 2.89402 2.86153 2.06204 2.06317 2.07165 2.07225 2.06099 2.07259 2.07107 2.86192 2.06153 2.06297 2.54861 2.80545 2.77452 2.84701 2.06965 2.06818 2.05954 2.76579 2.06484 2.06918 2.27470 2.01436 2.05413 2.10889 2.04752 2.11390 1.99050 1.96804 2.14541 2.00694 2.14029 1.92549 2.00070 2.22598 2.00349 2.13650 2.00422 1.92467 1.90577 1.92168 1.97672 1.88152 1.88826 1.88730 1.93085 1.91873 1.95062 1.88482 1.89002 1.88698 2.18546 2.03480 2.06292 2.13127 2.00750 2.14376 2.11914 2.15392 2.00968 1.96146 1.84981 1.89303 1.84155 1.97418 1.93995 1.95657 1.92597 1.93638 1.88739 1.89411 1.86011 1.97235 1.92762 1.92289 1.89101 1.88955 1.85626 1.81995 1.95818 1.96715 1.91788 1.91615 1.88395 1.94333 2.09467 2.24519 1.92168 2.24176 2.11973 2.18911 2.19582 1.89814 1.91730 1.91581 1.96420 1.86055 1.90714 1.89584 1.95343 1.92699 1.90132 1.91065 1.90093 1.86835 3.11818 3.14316 3.14931 3.14238 0.13030 -2.97341 1.24179 -3.03840 -0.95395 -0.00788 -2.59386 2.51623 -0.06976 -0.04249 2.51884 -2.48310 0.07822 1.56500 -2.65565 -0.54026 2.84966 -1.37099 0.74440 -0.98478 1.07776 -3.09003 2.68132 -1.52170 0.57377 1.46990 -2.73312 -0.63765 -1.02971 1.05047 -3.13725 -0.08323 -2.49626 2.35838 -0.05465 2.73610 -0.40434 1.45536 -1.68508 -0.95931 2.18343 -0.60761 2.57216 0.65161 -2.45180 3.09329 -0.01012 -3.14156 -0.03361 -0.00114 3.10682 -0.05115 2.05370 -2.17189 3.12146 -1.05687 1.00072 -0.09416 2.02729 -2.21032 3.01573 -1.14601 0.89957 1.99966 -0.07510 -2.20618 -0.00835 -2.08311 2.06899 -2.13258 2.07584 -0.05524 -2.08469 1.05412 -0.00109 3.13772 2.14513 -0.99925 3.14031 0.01461 -1.04089 2.11660 1.02862 -2.09707 0.01065 -3.13758 -3.12785 0.00710 0.94809 -1.09233 3.07721 -2.19683 2.04594 -0.06770 3.14139 -0.01618 0.00589 3.13151 -1.69481 0.43830 2.48527 1.43947 -2.71060 -0.66364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001294 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.411344e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3418 1.4555 1.2269 1.2275 1.4973 1.536 1.5161 1.5194 1.5584 1.49 1.0865 1.4703 1.0827 1.0947 1.0941 1.0863 1.0946 1.0948 1.0927 1.3399 1.0866 1.5051 1.5047 1.5314 1.5143 1.0912 1.0918 1.0963 1.0966 1.0906 1.0968 1.096 1.5145 1.0909 1.0917 1.3487 1.4846 1.4682 1.5066 1.0952 1.0944 1.0899 1.4636 1.0927 1.095 1.2037 1.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.6921 120.8293 117.3138 121.1188 114.0485 112.7599 122.9226 114.9872 122.6272 110.3232 114.634 127.5408 114.7915 122.4123 114.8303 110.2761 109.1923 110.1047 113.2579 107.8036 108.1889 108.1341 110.6286 109.9359 111.7625 107.9928 108.2896 108.1157 125.2167 116.5873 118.196 122.1129 115.0212 122.8284 121.4188 123.4107 115.1451 112.387 105.9855 108.4614 105.5128 113.1134 111.1484 112.1036 110.351 110.9452 108.1406 108.5234 106.5764 113.0084 110.4417 110.1764 108.3457 108.2637 106.3554 104.2759 112.2001 112.7076 109.8861 109.7884 107.9391 111.3446 120.0152 128.64 110.1039 128.4453 121.4498 125.4274 125.811 108.7547 109.8553 109.7642 112.5396 106.6009 109.2733 108.6238 111.9214 110.4094 108.9374 109.4723 108.916 107.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 20 21 20 21 22 21 22 46 22 1 4 1 -1 -1 -2 178.6594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0881 180.4415 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 7.4741 -170.3568 71.1295 -174.1062 -54.6803 -0.4455 -148.6133 144.1701 -3.9977 -2.4332 144.324 -142.2731 4.4842 89.6823 -152.1424 -30.939 163.2892 -78.5355 42.6679 -56.4041 61.7712 -177.0254 153.6314 -87.1832 32.8787 84.2207 -156.5938 -36.5319 -58.9995 60.186 -179.7521 -4.7707 -143.0236 135.126 -3.1268 156.7581 -23.1716 83.3794 -96.5502 -54.9729 125.0974 -34.7941 147.3924 37.3546 -140.459 177.2481 -0.5655 -179.9937 -1.9163 -0.065 178.0123 -2.9011 117.7004 -124.4085 178.8718 -60.5267 57.3644 -5.3827 116.1651 -126.633 172.8048 -65.6474 51.5545 114.5696 -4.3075 -126.4071 -0.4819 -119.359 118.5414 -122.1886 118.9343 -3.1653 -119.4471 60.3899 -0.0623 179.7747 122.9068 -57.2562 179.9329 0.8425 -59.6264 121.2831 58.9438 -120.1466 0.6136 -179.7664 -179.2056 0.4143 54.2845 -62.6216 176.2785 -125.9099 117.184 -3.9158 179.9814 -0.9325 0.3303 179.4164 -97.1063 25.1113 142.3949 82.4753 -155.307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0558789085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6412,-.0059,1.075;-1.8011,-1.555,2.1773;3.217,-2.1502,.1109;-3.2687,.9636,-.1263;-2.6792,-.0369,-1.0579;-2.8714,-.3965,.4227;-2.5262,2.2244,.2409;-4.7629,1.1785,-.207;-1.3427,.1392,-1.6804;-1.7433,-.7032,1.3138;-.5842,-.852,-2.1545;.5637,-.383,1.7497;.7348,-.5789,-2.8099;-.9738,-2.2956,-2.069;1.129,-1.7175,1.2719;1.5885,.6436,1.3458;2.6269,.0876,.7062;2.4415,-1.3623,.6149;1.3823,2.0809,1.6397;3.8184,.7944,.1339;3.4455,1.6932,-.9518;3.1081,2.4348,-1.8359;-3.3975,-.5597,-1.6839;-3.7065,-1.0569,.6243;-2.8128,3.0218,-.4472;-2.7981,2.5501,1.2464;-1.4443,2.1391,.2011;-5.1596,1.5337,.7457;-4.9991,1.927,-.9656;-5.2923,.2617,-.4685;-.9751,1.1564,-1.779;.4043,-.3603,2.8309;.484,-2.2261,.5525;1.3012,-2.4112,2.0959;.9543,.4873,-2.865;1.549,-1.065,-2.2653;.7613,-.9833,-3.8251;-1.7988,-2.4758,-1.3813;-1.2706,-2.6763,-3.0504;-.1273,-2.9064,-1.7466;.8924,2.2161,2.6044;.7363,2.5362,.8847;2.3197,2.6351,1.6433;4.3266,1.3688,.9135;4.5438,.064,-.231;2.8254,3.0972,-2.623; 0.000000 2.227098 0.000000 4.518083 5.459448 0.000000 3.047456 3.715363 7.198356 0.000000 2.950214 3.680000 6.371576 1.488780 0.000000 2.356250 2.359292 6.343613 1.519608 1.535773 0.000000 3.036935 4.308001 7.220614 1.508558 2.612220 2.649766 0.000000 4.475981 4.682843 8.652114 1.511663 2.557914 2.540620 2.509426 0.000000 2.846975 4.238159 5.407492 2.608459 1.484767 2.654585 3.072385 3.866268 0.000000 1.325842 1.214290 5.305236 2.679376 2.635334 1.469944 3.214744 3.869277 3.136114 0.000000 3.338941 4.554040 4.611481 3.823164 2.501176 3.475754 4.355805 5.037549 1.335179 3.659877 0.000000 1.431495 2.673681 3.584539 4.474387 4.303366 3.682542 4.315312 5.885494 3.958871 2.369560 4.096366 0.000000 4.161014 5.679384 4.142542 5.060552 3.875377 4.846431 5.272534 6.331494 2.471393 4.812626 1.497946 4.567013 0.000000 3.903542 4.389042 4.726038 4.434281 3.005360 3.662777 5.308027 5.467460 2.493060 3.817204 1.497680 4.539192 2.532813 0.000000 2.470270 3.071143 2.427886 5.337034 4.770252 4.297676 5.473772 6.729694 4.274701 3.046502 3.927351 1.526132 4.255882 3.989643 0.000000 2.338115 4.124871 3.461550 5.085460 4.945100 4.671698 4.544207 6.560241 4.243116 3.593867 4.382798 1.505762 4.415060 5.183106 2.406599 0.000000 3.290175 4.946646 2.389656 6.018199 5.593060 5.526872 5.597866 7.525447 4.632114 4.482560 4.401970 2.359495 4.048110 5.132865 2.412928 1.340310 0.000000 3.399187 4.525225 1.214973 6.210124 5.547635 5.403392 6.138532 7.683336 4.673653 4.293656 4.133297 2.402733 3.905795 4.442744 1.510071 2.299049 1.464618 0.000000 2.961102 4.862336 4.858496 5.098928 5.315811 5.070760 4.153713 6.479776 4.713665 4.198407 5.183071 2.598594 5.224209 6.201490 3.824568 1.481393 2.528496 3.745339 0.000000 4.627585 6.424486 3.005443 7.093943 6.658123 6.801164 6.504620 8.596635 5.509855 5.879454 5.227812 3.819745 4.478891 6.112762 3.851963 2.542438 1.498935 2.603600 3.139605 0.000000 4.867899 6.918748 3.994140 6.804052 6.365311 6.794145 6.112758 8.258174 5.086617 6.148168 4.915629 4.462479 3.995441 6.057182 4.684459 3.135106 2.448874 3.577552 3.335078 1.457933 0.000000 5.337324 7.491542 4.982292 6.763883 6.340870 6.990817 6.008454 8.135263 5.010332 6.580502 4.953476 5.222052 3.957713 6.252367 5.551235 3.954734 3.493228 4.568177 3.896513 2.659952 1.202253 0.000000 3.938942 4.295094 7.035793 2.182429 1.086781 2.177406 3.494990 2.658307 2.170387 3.426814 2.867373 5.245178 4.283039 3.005998 5.528728 5.957090 6.513455 6.326312 6.392593 7.563575 7.241500 7.163273 0.000000 3.271683 2.508088 7.028071 2.199490 2.219421 1.083602 3.508170 2.608488 3.511375 2.110620 4.184812 4.467150 5.634496 4.031839 4.923256 5.607992 6.436530 6.155582 6.064069 7.764844 7.823016 8.042571 2.381264 0.000000 4.024960 5.372033 7.963657 2.132381 3.121973 3.527775 1.091592 2.694076 3.462858 4.256845 4.784171 5.274462 5.579756 5.855517 6.399636 5.314336 6.287329 6.925065 4.779088 7.019461 6.417724 6.109832 3.833871 4.310818 0.000000 3.348804 4.325721 7.717683 2.150088 3.466515 3.060433 1.091402 2.802525 4.061575 3.420629 5.295426 4.489689 6.222990 6.148186 5.799602 4.783949 5.982100 6.569504 4.224953 6.935278 6.674492 6.663034 4.314713 3.771328 1.758168 0.000000 2.451443 4.204605 6.335057 2.194910 2.800924 2.918072 1.085996 3.478847 2.747675 3.066922 3.903203 3.576409 4.604559 5.004072 4.758357 3.569886 4.586692 5.246887 3.172112 5.432171 5.043610 4.996014 3.827765 3.938466 1.752877 1.759100 0.000000 4.784813 4.782136 9.172831 2.158894 3.445634 3.010937 2.768869 1.091480 4.732737 4.122768 5.919218 6.118595 7.200658 6.333000 7.098889 6.832894 7.919697 8.135107 6.625287 9.029133 8.772390 8.708042 3.659275 2.972826 3.024004 2.619220 3.803496 0.000000 5.185681 5.677047 9.235050 2.150962 3.040946 3.442802 2.767576 1.091499 4.132321 4.765861 5.350505 6.607063 6.523731 5.937223 7.472816 7.098290 8.020849 8.287313 6.894457 8.957715 8.447917 8.169556 3.043777 3.619691 2.499454 3.182119 3.747427 1.763214 0.000000 4.907786 4.742247 8.863429 2.168985 2.695330 2.662325 3.465053 1.090493 4.133091 4.086890 5.123389 6.295098 6.520321 5.267878 6.941157 7.126165 8.007710 7.976339 7.232126 9.146118 8.867490 8.783932 2.396242 2.334021 3.710296 3.794558 4.333605 1.763524 1.762406 0.000000 3.099671 4.866874 5.663784 2.833628 2.201813 3.294751 2.761617 4.101099 1.086083 3.689709 2.080237 4.146026 2.645320 3.464128 4.689874 4.074202 4.504761 4.873138 4.254352 5.173777 4.529295 4.278952 2.970231 4.258609 2.937868 3.797255 2.259818 4.901720 4.177141 4.599592 0.000000 2.074065 2.591918 4.302743 4.897824 4.973458 4.065809 4.687856 6.188373 4.863433 2.651647 5.106123 1.093088 5.654666 5.445448 2.190424 2.148449 3.107237 3.172537 2.886993 4.501505 5.270168 6.074641 5.905622 4.717299 5.703885 4.608209 4.071805 6.236292 6.988643 6.612362 5.045226 0.000000 2.543249 2.883004 2.769524 4.971690 4.170345 3.823989 5.381872 6.300585 3.730607 2.803491 3.218219 2.199244 3.752584 3.000366 1.091867 3.175601 3.157385 2.140517 4.531960 4.518537 5.137605 5.857806 4.779575 4.351119 6.277661 5.836513 4.784996 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4.112792 5.153699 6.344844 6.561449 5.307881 6.980602 7.195773 8.088863 8.028460 7.293760 9.273741 9.195070 9.276718 2.412261 2.372545 3.748652 3.791763 4.336445 1.772777 1.771044 0.000000 3.099636 4.861901 5.595567 2.839547 2.202279 3.300109 2.759801 4.123297 1.086605 3.683054 2.086096 4.166179 2.658074 3.477247 4.633801 4.165179 4.571216 4.836985 4.430857 5.315320 4.827851 4.711095 2.987341 4.265508 2.898077 3.806823 2.274473 4.916658 4.201418 4.620089 0.000000 2.077231 2.551064 4.335356 4.920225 4.996937 4.055675 4.710170 6.207006 4.900090 2.634277 5.134424 1.091187 5.657698 5.463269 2.201806 2.162393 3.123619 3.189773 2.880722 4.530987 5.483299 6.395610 5.912798 4.687806 5.719484 4.661918 4.049172 6.238645 7.011149 6.625719 5.067425 0.000000 2.521934 2.918078 2.785680 4.939810 4.130649 3.817858 5.307060 6.295337 3.636524 2.809067 3.115121 2.190404 3.584435 2.967493 1.090913 3.179663 3.166170 2.146543 4.528768 4.529969 4.949299 5.542487 4.748696 4.371313 6.166740 5.808361 4.644143 6.779559 7.020232 6.388196 4.224182 2.938453 0.000000 3.274133 3.233218 2.780762 6.115202 5.601704 4.933784 6.288758 7.443384 5.234643 3.594031 4.845813 2.197227 5.149235 4.697799 1.091681 3.179104 3.158107 2.145882 4.532120 4.517510 5.395770 6.266381 6.291573 5.400561 7.244902 6.538900 5.578410 7.720603 8.259338 7.596041 5.679901 2.381850 1.765073 0.000000 4.282033 6.071533 4.441482 5.075486 4.108028 5.133428 4.983284 6.381113 2.618323 5.104599 2.166597 4.716270 1.091782 3.487603 4.592454 4.365742 4.045036 4.139679 5.012377 4.342769 3.427585 2.989400 4.662628 6.035111 5.110254 5.955780 4.242423 7.205322 6.456683 6.733397 2.326424 5.795162 4.207607 5.641547 0.000000 4.114640 5.509041 2.990833 5.642815 4.512630 5.196137 5.785791 7.020149 3.184026 4.831208 2.148243 4.165952 1.096268 2.813108 3.495560 4.093653 3.478574 2.976969 5.192539 4.007475 3.458941 3.409470 5.015930 5.972551 6.197244 6.652071 4.998984 7.796518 7.337080 7.211188 3.393331 5.235235 3.024148 4.408916 1.771748 0.000000 5.214553 6.522610 4.682326 5.845751 4.549191 5.648579 6.160198 7.011279 3.227531 5.724675 2.155929 5.626193 1.096590 2.798837 5.076648 5.605303 5.131576 4.728359 6.507540 5.519172 4.653640 4.171683 4.749194 6.333536 6.335356 7.169994 5.573977 7.945145 7.131596 7.097113 3.460469 6.695271 4.402103 5.984233 1.776289 1.757910 0.000000 3.838551 3.787486 5.446092 3.968333 2.609227 3.016609 5.063196 4.853606 2.673086 3.348036 2.176342 4.641751 3.490832 1.090630 4.199739 5.602835 5.794100 5.039253 6.571148 6.977530 6.844753 6.939244 2.442564 3.150855 5.664142 5.825217 4.918504 5.665931 5.446571 4.517098 3.750953 5.345884 3.160132 4.785875 4.325988 3.779352 3.830414 0.000000 5.040186 5.412821 5.461928 5.215679 3.724394 4.580758 6.140179 6.105419 3.195978 4.890148 2.149365 5.678095 2.853960 1.096770 4.997719 6.329583 6.186118 5.381787 7.365436 7.092057 6.659691 6.504251 3.460857 4.839615 6.534264 7.054694 5.873218 7.044455 6.462887 5.801940 4.102015 6.552010 3.961563 5.657327 3.834192 3.252497 2.674750 1.773518 0.000000 4.013850 4.297230 3.955755 5.174231 3.847014 4.206350 5.928792 6.318255 3.247960 3.974830 2.145422 4.302894 2.744725 1.095963 3.374765 5.069699 4.864793 3.853453 6.294720 5.921316 5.796381 5.940219 3.985486 4.565825 6.554699 6.704275 5.466769 7.088515 6.878812 6.147523 4.123451 5.138618 2.326909 3.945814 3.764683 2.571174 3.048972 1.771947 1.755279 0.000000 3.330489 4.811451 5.500857 5.506386 5.963540 5.376807 4.539937 6.763719 5.644805 4.371702 6.188954 2.834900 6.378499 7.059207 4.195060 2.123199 3.275169 4.345126 1.095206 4.004139 4.915244 5.826021 7.036709 6.250819 5.248860 4.318954 3.730574 6.686010 7.277161 7.529314 5.267427 2.684790 4.978043 4.678764 6.036160 6.106605 7.468129 7.118183 8.091187 6.934683 0.000000 2.708379 4.723815 5.459635 4.299602 4.712074 4.507584 3.185999 5.615188 4.266611 3.879463 4.983699 2.891591 5.185170 6.088545 4.218919 2.121474 3.230275 4.317474 1.094436 3.921706 4.317798 4.939275 5.796880 5.520093 3.737593 3.274124 2.236169 5.726656 5.960667 6.443777 3.698943 3.269366 4.689326 5.027460 4.696615 5.170058 6.254095 6.210351 7.043847 6.188071 1.755613 0.000000 3.976160 5.917825 5.143309 6.021714 6.249971 6.095032 4.935457 7.375857 5.540755 5.255546 5.961613 3.527227 5.757543 7.063769 4.571473 2.152263 2.745798 4.158387 1.089860 2.846798 3.510121 4.353987 7.322227 7.100553 5.383201 5.019460 3.945158 7.498351 7.694510 8.180101 4.933039 3.858274 5.289902 5.268154 5.193546 5.495335 6.783087 7.371266 7.982540 6.957649 1.781920 1.774097 0.000000 5.044197 6.885078 3.989554 7.475750 7.294017 7.312036 6.634381 8.945744 6.259538 6.351092 6.211080 4.207352 5.541741 7.195789 4.545256 2.763607 2.147516 3.462694 2.900542 1.092664 2.098146 3.206817 8.281893 8.300343 7.072700 6.933315 5.557887 9.238478 9.276217 9.614524 5.761763 4.729876 5.310123 5.152329 5.062856 4.969273 6.411605 7.758697 7.991245 6.844836 3.585033 3.701778 2.233083 0.000000 5.451021 7.012846 2.738295 8.105047 7.630581 7.678283 7.548056 9.621373 6.502109 6.638221 6.090461 4.432332 5.254552 6.813153 4.153704 3.348785 2.130597 2.739327 4.131407 1.094959 2.092867 3.199380 8.510133 8.582761 8.071236 7.962309 6.473777 10.019220 10.029805 10.132055 6.232340 5.039890 4.860048 4.609962 5.047642 4.415452 5.977462 7.491730 7.516003 6.244303 4.785917 4.931005 3.783194 1.759093 0.000000 6.348743 8.370792 5.053675 7.616455 6.921908 7.787158 7.073458 8.955115 5.464615 7.481097 5.095311 6.280739 3.760923 6.279842 6.178625 5.269264 4.500244 5.062206 5.636830 3.733006 2.269667 1.065950 7.581220 8.776082 7.060076 7.886512 6.157153 9.658275 8.926821 9.478461 4.862358 7.275393 6.217426 7.119163 2.978711 3.707559 4.007518 7.192951 6.551435 6.261539 6.711028 5.650209 5.221369 4.232331 4.223438 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6614,-1.0602,-.3083;-1.7729,-1.5654,-2.1964;3.3142,.4985,-1.8433;-3.3124,-.144,.9187;-2.6985,1.05,.2558;-2.8856,-.2698,-.5514;-2.5757,-.8885,2.0149;-4.8173,-.1287,1.1275;-1.3569,1.5816,.6266;-1.7497,-1.0304,-1.0926;-.5729,2.3228,-.168;.5635,-1.6086,-.8715;.7714,2.8162,.2956;-.9353,2.6882,-1.5819;1.1834,-.6881,-1.9268;1.5626,-1.6517,.2655;2.6448,-.8931,-.003;2.4989,-.2524,-1.3159;1.2748,-2.4605,1.4767;3.8645,-.6654,.8516;3.7704,.578,1.6179;3.6668,1.6058,2.2359;-3.4063,1.8022,-.0814;-3.701,-.2555,-1.2636;-2.8288,-.4457,2.9835;-2.8892,-1.9365,2.034;-1.4957,-.8607,1.9012;-5.2116,-1.149,1.1661;-5.0576,.3629,2.0758;-5.3319,.4078,.3267;-.9968,1.3409,1.6231;.3522,-2.6107,-1.2481;.5611,.1847,-2.1292;1.3668,-1.1974,-2.8748;.975,2.5408,1.3322;1.5678,2.3982,-.3313;.8415,3.9067,.2046;-1.8549,2.2113,-1.9231;-1.0532,3.7743,-1.6787;-.1269,2.4035,-2.265;1.0499,-3.4932,1.1896;.3815,-2.0734,1.9767;2.1008,-2.4566,2.1877;4.0126,-1.5045,1.5356;4.7473,-.6182,.2055;3.5767,2.5164,2.7826; 0.4175918 0.2053704 0.1944059 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 647 647 647 647 647 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 647 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 -9.37009819e-01 -8.14885837e-01 2.14269237e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000445799 0.009324749 -0.006513867 -0.000580953 -0.013747190 0.013845430 0.011177687 -0.012733262 -0.007750200 -0.002768607 0.005697058 -0.000577671 0.000439245 -0.000307520 -0.009038460 -0.001419109 -0.006946341 0.006900994 0.003391443 0.003543571 0.001032722 -0.004350239 -0.000089597 -0.000077017 -0.000245784 0.002735540 -0.001527477 -0.009426286 0.005569503 -0.008611692 0.000716825 -0.000222196 -0.001260019 0.007594596 -0.001505815 0.006064603 0.002922944 0.001440453 -0.001056145 -0.001047781 -0.003598066 0.001613136 -0.002096487 -0.005795368 0.000762033 -0.002107438 0.004489499 0.003142465 0.002708378 -0.002529281 -0.000881034 -0.007763973 0.010245378 0.004794542 0.000032725 0.003032213 0.001384699 0.003404873 0.000969911 -0.000704065 0.000958612 0.000598551 -0.000947720 -0.000459379 0.002279860 -0.002922128 0.000056030 -0.000457197 0.000120379 0.001121181 -0.000275107 0.000956681 -0.000947288 0.001390569 -0.001595713 -0.000790711 0.000039902 0.001980857 0.001028016 -0.002340937 0.000505238 -0.000304732 0.000871499 0.002178231 0.000092788 0.001709948 -0.001621163 -0.000519301 -0.001560238 -0.000452262 -0.000020524 0.000507658 0.000735348 -0.001883281 0.000121881 -0.000739116 -0.000588512 0.001420103 -0.000393179 0.000846919 -0.000642964 0.000444119 0.000308432 0.001574028 0.000293249 0.001297011 -0.000961052 0.001698242 -0.000385759 -0.001346147 -0.002226875 -0.001221393 0.000382711 0.001076974 -0.000185718 -0.000378810 -0.002402359 0.001851629 -0.000631571 0.000775389 -0.001537889 -0.000582101 0.001476225 -0.001354304 -0.000138092 -0.001447817 0.001746846 0.000381705 -0.000504297 0.000143747 0.000826110 0.001390875 -0.000041048 -0.001728884 -0.000386438 -0.000239232 -0.000634662 0.000464280 0.013845430 0.003669634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -964.384718244505 -964.384719923995 -0.000001679490 -964.384719933895 -0.000000009900 -964.384719941749 -0.000000007854 -964.384719942617 -0.000000000868 -964.384719942642 -0.000000000025 -964.384719942895 -0.000000000252 -964.384719942868 0.000000000026 -964.384719943 8 9.601333257500e+02 -6.017926730136e+03 2.206760462549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 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) PT138623S 2024-10-11T04:28:08.000 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.180948 -0.353897 -0.419272 0.117839 0.049451 -0.204195 -0.687224 -0.296283 -0.713805 -0.073803 0.888616 -0.098537 -0.751777 -0.789625 -0.432368 -0.025538 0.731584 -0.045340 -0.806783 -1.025630 1.304466 -0.986181 0.195022 0.190205 0.162190 0.165685 0.146105 0.161073 0.166039 0.156682 0.154543 0.233638 0.245548 0.232652 0.155331 0.164307 0.160253 0.164233 0.173285 0.162549 0.190581 0.220906 0.188158 0.230937 0.214295 0.203138 -0.00000 -19.17419 -19.12411 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18590 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15380 -10.15301 -1.11688 -1.05292 -1.02603 -0.88478 -0.87415 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67608 -0.63716 -0.58785 -0.56283 -0.55691 -0.54522 -0.52547 -0.51604 -0.50055 -0.49594 -0.48107 -0.47344 -0.46994 -0.46531 -0.46454 -0.45005 -0.44186 -0.43505 -0.42898 -0.42218 -0.42055 -0.41497 -0.40833 -0.40627 -0.39716 -0.39489 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34293 -0.32796 -0.32124 -0.31138 -0.29615 -0.28893 -0.28399 -0.27857 -0.27185 -0.26667 -0.23069 -0.06534 -0.02178 0.00213 0.01124 0.01324 0.01568 0.01845 0.02348 0.02552 0.03270 0.03527 0.03601 0.04153 0.04478 0.04842 0.05140 0.05543 0.05712 0.05947 0.06296 0.06588 0.06689 0.07448 0.07989 0.08317 0.08675 0.08982 0.09269 0.09446 0.09941 0.09969 0.10470 0.10799 0.10973 0.11469 0.11624 0.11805 0.12335 0.12584 0.13194 0.13488 0.13784 0.14036 0.14190 0.14501 0.14811 0.15501 0.15663 0.15856 0.16111 0.16530 0.16766 0.16893 0.17170 0.17519 0.17777 0.17984 0.18334 0.18435 0.18868 0.19245 0.19411 0.19577 0.19761 0.19885 0.20318 0.20549 0.20765 0.20920 0.21291 0.21601 0.21648 0.21936 0.22233 0.22405 0.22726 0.22847 0.23421 0.23634 0.23728 0.24063 0.24304 0.24429 0.24885 0.25311 0.25434 0.25498 0.25969 0.26156 0.26403 0.26775 0.27026 0.27510 0.27588 0.27969 0.28253 0.28553 0.28919 0.29235 0.29714 0.30010 0.30371 0.30612 0.31322 0.31676 0.31739 0.32141 0.32490 0.33015 0.33230 0.33754 0.33840 0.34256 0.34364 0.35005 0.35119 0.35690 0.36249 0.36577 0.37059 0.37271 0.37720 0.38080 0.38504 0.38909 0.39716 0.40587 0.41094 0.41468 0.41730 0.42211 0.42928 0.43865 0.44735 0.45397 0.45516 0.46311 0.46369 0.47361 0.48105 0.48392 0.49002 0.49155 0.49538 0.51551 0.51836 0.53352 0.53802 0.55038 0.55462 0.55813 0.56410 0.57037 0.57721 0.58059 0.58499 0.59008 0.59476 0.59880 0.61111 0.61301 0.62101 0.62461 0.62859 0.63464 0.63966 0.64381 0.64481 0.65638 0.65802 0.66046 0.66524 0.66959 0.67454 0.68023 0.68177 0.68596 0.69041 0.69326 0.70045 0.70159 0.70337 0.70882 0.71126 0.71413 0.71912 0.72532 0.72651 0.73053 0.73354 0.73545 0.74173 0.74806 0.75347 0.75605 0.76043 0.76500 0.77478 0.77944 0.78280 0.79043 0.79217 0.79761 0.80411 0.80984 0.81712 0.82314 0.82562 0.82651 0.84706 0.85296 0.85910 0.86879 0.87588 0.88460 0.89090 0.90723 0.91187 0.92106 0.93652 0.94580 0.95031 0.96285 0.97728 0.98901 1.00150 1.00459 1.01912 1.03361 1.03679 1.04032 1.06231 1.06868 1.07660 1.08859 1.10099 1.10408 1.11588 1.12537 1.13354 1.14217 1.16879 1.17573 1.18484 1.19254 1.19304 1.20599 1.21809 1.21879 1.23397 1.23685 1.24961 1.25685 1.26191 1.27317 1.28378 1.29445 1.29932 1.30897 1.31293 1.32808 1.35022 1.35643 1.36645 1.38564 1.38637 1.39700 1.40153 1.41133 1.42805 1.43410 1.44056 1.45125 1.46619 1.48013 1.48378 1.48554 1.49175 1.49467 1.49629 1.50490 1.51079 1.51704 1.52718 1.53078 1.54368 1.54567 1.55699 1.56324 1.56821 1.57642 1.58557 1.58843 1.59649 1.60290 1.61118 1.61209 1.61877 1.63207 1.63626 1.64950 1.65239 1.65511 1.65861 1.66138 1.66658 1.67928 1.68543 1.69237 1.69794 1.70391 1.70834 1.71856 1.72372 1.72866 1.73530 1.73758 1.74703 1.74936 1.75673 1.76832 1.77206 1.77514 1.78227 1.78919 1.80593 1.81141 1.81345 1.82917 1.84371 1.84872 1.86325 1.86970 1.87769 1.88727 1.89386 1.90420 1.91229 1.91729 1.92363 1.94069 1.94698 1.94979 1.95911 1.96990 1.98958 1.99607 2.00166 2.00621 2.01692 2.03608 2.05350 2.05694 2.07024 2.07504 2.08068 2.08811 2.09473 2.11569 2.12002 2.12446 2.13727 2.15878 2.16608 2.17696 2.18498 2.19391 2.20212 2.21552 2.22137 2.23792 2.25003 2.26050 2.27099 2.27534 2.31228 2.32994 2.33590 2.35215 2.36149 2.38939 2.39407 2.40612 2.43821 2.45300 2.46603 2.47877 2.48360 2.49346 2.50365 2.50862 2.51050 2.52370 2.52466 2.53373 2.53953 2.54775 2.55510 2.55721 2.56579 2.57703 2.58311 2.58988 2.60160 2.61346 2.61597 2.62530 2.63768 2.64258 2.65017 2.65463 2.66546 2.66764 2.67510 2.68244 2.68829 2.69794 2.70872 2.71350 2.72504 2.73814 2.74155 2.74680 2.75911 2.77094 2.77683 2.78783 2.79972 2.81002 2.83072 2.83801 2.84233 2.85435 2.86831 2.87514 2.87764 2.88213 2.88757 2.89104 2.89542 2.89847 2.91266 2.93053 2.95745 2.95981 2.96707 2.98555 2.99753 3.01100 3.01456 3.02191 3.03382 3.03849 3.04392 3.07509 3.08317 3.09465 3.12912 3.13655 3.15066 3.16602 3.17611 3.19412 3.19848 3.22747 3.23307 3.24023 3.24717 3.26521 3.29679 3.30457 3.32054 3.33975 3.35174 3.36214 3.36791 3.37779 3.48550 3.50683 3.52603 3.54526 3.59153 3.60823 3.63499 3.67867 3.68921 3.74393 3.77838 3.78613 3.80476 3.81635 3.82150 3.82932 3.85042 3.85442 3.85884 3.86227 3.88165 3.89968 3.90661 3.97077 4.07176 4.08277 4.11499 4.15420 4.18040 4.23222 4.27836 4.29861 4.31375 4.35092 4.40816 4.54328 4.57448 4.62681 5.09939 5.12349 5.17321 5.22824 5.24076 5.44397 5.66033 5.77492 5.89899 23.56522 23.67308 23.74319 23.82535 23.83462 23.87087 23.88210 23.89466 23.91708 23.95622 23.96907 23.97382 23.99479 24.00586 24.01282 24.02146 24.21974 24.28411 25.13242 49.95549 50.02465 50.02712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.166059 -0.359799 -0.415421 0.137967 0.100413 -0.240826 -0.688242 -0.298385 -0.692708 -0.074313 0.887175 -0.139739 -0.787843 -0.797623 -0.403617 0.216503 0.651529 -0.272848 -0.681859 -0.614504 0.887868 -0.979372 0.196359 0.191492 0.163700 0.165568 0.147086 0.162581 0.167257 0.158071 0.154334 0.231903 0.241973 0.233281 0.154787 0.166129 0.161487 0.163282 0.169768 0.164739 0.199731 0.194802 0.174274 0.212262 0.216713 0.208004 -0.00000 -1.11141850e+00 -9.76506930e-01 2.17781399e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8249 -2.4820 5.5355 6.6919 -140.7077 -124.2016 -142.4758 -17.3463 2.9048 -5.2674 -4.9127 11.5934 -6.6807 -17.3463 2.9048 -5.2674 -108.7621 -14.4438 25.7119 25.8334 -36.0221 46.2211 -4.7090 9.0990 18.0876 31.4248 -5507.5192 -1922.9024 -1704.1292 -206.1622 72.9154 8.9702 -9.9500 -39.0835 7.6345 -1217.9080 -1290.4848 -591.5720 -2.6519 36.2788 -44.6833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -964.3847199 3.561E-9 5.232E-6 -3.1059675,-1.8744645,4.980432,5.8206557,11.994306,6.763804 C01 [X(C19H24O3)] -1.0911707 2.3700168 0.3522183 0.000012233 -0.000011918 -0.000007645 -0.000000653 0.000011289 -0.000005998 -0.000000621 -0.000002615 0.000002323 -0.000001570 0.000011520 -0.000009439 0.000000083 0.000006344 0.000003493 -0.000011871 0.000000451 -0.000003410 0.000000843 -0.000003153 0.000001408 0.000002473 -0.000000989 0.000005220 0.000008509 -0.000004582 -0.000002903 0.000000610 -0.000007725 0.000013240 0.000000810 -0.000002802 -0.000002422 -0.000009768 0.000023571 0.000009296 -0.000006220 0.000001596 -0.000001343 -0.000004634 0.000000168 -0.000007801 -0.000004985 -0.000015437 -0.000008334 -0.000003502 0.000009340 0.000004490 0.000011021 -0.000000636 0.000000498 0.000001651 -0.000002008 0.000007601 0.000002610 -0.000014339 -0.000008937 -0.000012953 -0.000004193 -0.000005100 0.000004263 0.000002238 -0.000000411 -0.000000124 -0.000003732 -0.000000491 0.000003519 -0.000004381 0.000000180 0.000000666 0.000000758 0.000002341 0.000001125 0.000000947 -0.000001855 -0.000000581 0.000002849 -0.000001126 -0.000001316 0.000000456 0.000001071 -0.000001552 0.000003046 -0.000000680 0.000000888 0.000001899 -0.000001763 0.000000495 0.000000676 -0.000000458 0.000000119 -0.000001120 0.000004890 -0.000002140 -0.000003549 -0.000003226 -0.000003977 0.000005801 0.000001464 0.000005762 0.000003896 0.000002198 -0.000000511 -0.000001876 0.000000439 -0.000000320 -0.000000577 -0.000000434 0.000001229 -0.000003588 0.000000258 -0.000000092 0.000000098 0.000003972 -0.000001385 -0.000003429 0.000003028 0.000001893 0.000000418 0.000003100 0.000002217 0.000002519 0.000001993 0.000002442 0.000003330 0.000000179 -0.000001398 0.000003516 -0.000000421 0.000002347 -0.000000160 0.000002798 0.000001495 -0.000001223 0.000000085 0.000000870 -0.000002695 -0.000001370 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6622,.0178,1.0792;-1.7624,-1.6481,2.1138;3.2802,-1.9135,-.0693;-3.3321,.9554,-.0891;-2.7434,-.0178,-1.0628;-2.9025,-.4237,.4334;-2.5802,2.2116,.3048;-4.8371,1.16,-.1315;-1.4133,.1823,-1.7038;-1.7507,-.7375,1.2916;-.6449,-.7919,-2.2096;.5741,-.3769,1.7382;.6887,-.492,-2.8398;-1.0145,-2.2496,-2.1584;1.1748,-1.6506,1.1364;1.5736,.7213,1.4419;2.6397,.2457,.7667;2.4807,-1.193,.521;1.3026,2.1117,1.8863;3.8542,.9959,.2848;3.7337,1.3854,-1.1208;3.6084,1.6927,-2.2779;-3.4668,-.5476,-1.6765;-3.7178,-1.107,.6349;-2.8429,3.0195,-.3855;-2.8717,2.5241,1.3121;-1.5011,2.0886,.288;-5.2099,1.4841,.8453;-5.0879,1.9348,-.8632;-5.3627,.2443,-.4126;-1.0484,1.2044,-1.7581;.384,-.4578,2.8096;.5343,-2.085,.3675;1.3691,-2.4199,1.8862;.8978,.5792,-2.8688;1.4938,-.9819,-2.2797;.7358,-.8841,-3.8628;-1.9238,-2.439,-1.5867;-1.1552,-2.6449,-3.1717;-.2001,-2.8306,-1.7108;1.0995,2.1254,2.9624;.4012,2.4888,1.3932;2.1282,2.7887,1.6674;4.0197,1.8861,.8965;4.7359,.3574,.402;3.499,1.964,-3.3029; Gaussian 16 GINC-HUMERA APULGAR Optimization Prallethrin_RS CONF11 water EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6622,.0178,1.0792;-1.7624,-1.6481,2.1138;3.2802,-1.9135,-.0693;-3.3321,.9554,-.0891;-2.7434,-.0178,-1.0628;-2.9025,-.4237,.4334;-2.5802,2.2116,.3048;-4.8371,1.16,-.1315;-1.4133,.1823,-1.7038;-1.7507,-.7375,1.2916;-.6449,-.7919,-2.2096;.5741,-.3769,1.7382;.6887,-.492,-2.8398;-1.0145,-2.2496,-2.1584;1.1748,-1.6506,1.1364;1.5736,.7213,1.4419;2.6397,.2457,.7667;2.4807,-1.193,.521;1.3026,2.1117,1.8863;3.8542,.9959,.2848;3.7337,1.3854,-1.1208;3.6084,1.6927,-2.2779;-3.4668,-.5476,-1.6765;-3.7178,-1.107,.6349;-2.8429,3.0195,-.3855;-2.8717,2.5241,1.3121;-1.5011,2.0886,.288;-5.2099,1.4841,.8453;-5.0879,1.9348,-.8632;-5.3627,.2443,-.4126;-1.0484,1.2044,-1.7581;.384,-.4578,2.8096;.5343,-2.085,.3675;1.3691,-2.4199,1.8862;.8978,.5792,-2.8688;1.4938,-.9819,-2.2797;.7358,-.8841,-3.8628;-1.9238,-2.439,-1.5867;-1.1552,-2.6449,-3.1717;-.2001,-2.8306,-1.7108;1.0995,2.1254,2.9624;.4012,2.4888,1.3932;2.1282,2.7887,1.6674;4.0197,1.8861,.8965;4.7359,.3574,.402;3.499,1.964,-3.3029; Optimization Prallethrin_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 35 36 37 38 39 40 18 33 34 17 19 18 20 41 42 43 21 44 45 22 46 1.3418 1.4555 1.2269 1.2275 1.4973 1.536 1.5161 1.5194 1.5584 1.49 1.0865 1.4703 1.0827 1.0947 1.0941 1.0863 1.0946 1.0948 1.0927 1.3399 1.0866 1.5051 1.5047 1.5314 1.5143 1.0912 1.0918 1.0963 1.0966 1.0906 1.0968 1.096 1.5145 1.0909 1.0917 1.3487 1.4846 1.4682 1.5066 1.0952 1.0944 1.0899 1.4636 1.0927 1.095 1.2037 1.066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 35 35 36 11 11 11 38 38 39 12 12 12 18 18 33 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 35 36 37 36 37 37 38 39 40 39 40 40 18 33 34 33 34 34 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 117.6921 120.8293 117.3138 121.1188 114.0485 112.7599 122.9226 114.9872 122.6272 110.3232 114.634 127.5408 114.7915 122.4123 114.8303 110.2761 109.1923 110.1047 113.2579 107.8036 108.1889 108.1341 110.6286 109.9359 111.7625 107.9928 108.2896 108.1157 125.2167 116.5873 118.196 122.1129 115.0212 122.8284 121.4188 123.4107 115.1451 112.387 105.9855 108.4614 105.5128 113.1134 111.1484 112.1036 110.351 110.9452 108.1406 108.5234 106.5764 113.0084 110.4417 110.1764 108.3457 108.2637 106.3554 104.2759 112.2001 112.7076 109.8861 109.7884 107.9391 111.3446 120.0152 128.64 110.1039 128.4453 121.4498 125.4274 125.811 108.7547 109.8553 109.7642 112.5396 106.6009 109.2733 108.6238 111.9214 110.4094 108.9374 109.4723 108.916 107.0491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 20 21 20 21 21 22 21 22 22 46 22 46 1 4 1 4 -1 -1 -2 -2 178.6594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0881 180.4415 180.0461 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 33 33 34 34 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 35 36 37 35 36 37 38 39 40 38 39 40 18 33 34 18 33 34 18 33 34 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 7.4741 -170.3568 71.1295 -174.1062 -54.6803 -0.4455 -148.6133 144.1701 -3.9977 -2.4332 144.324 -142.2731 4.4842 89.6823 -152.1424 -30.939 163.2892 -78.5355 42.6679 -56.4041 61.7712 -177.0254 153.6314 -87.1832 32.8787 84.2207 -156.5938 -36.5319 -58.9995 60.186 -179.7521 -4.7707 -143.0236 135.126 -3.1268 156.7581 -23.1716 83.3794 -96.5502 -54.9729 125.0974 -34.7941 147.3924 37.3546 -140.459 177.2481 -0.5655 -179.9937 -1.9163 -0.065 178.0123 -2.9011 117.7004 -124.4085 178.8718 -60.5267 57.3644 -5.3827 116.1651 -126.633 172.8048 -65.6474 51.5545 114.5696 -4.3075 -126.4071 -0.4819 -119.359 118.5414 -122.1886 118.9343 -3.1653 -119.4471 60.3899 -0.0623 179.7747 122.9068 -57.2562 179.9329 0.8425 -59.6264 121.2831 58.9438 -120.1466 0.6136 -179.7664 -179.2056 0.4143 54.2845 -62.6216 176.2785 -125.9099 117.184 -3.9158 179.9814 -0.9325 0.3303 179.4164 -97.1063 25.1113 142.3949 82.4753 -155.307 -38.0235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00061 0.00102 0.00135 0.00163 0.00257 0.00270 0.00405 0.00505 0.00813 0.01128 0.01505 0.01564 0.01832 0.01936 0.02000 0.02135 0.02251 0.02677 0.03102 0.03379 0.03699 0.03880 0.04055 0.04163 0.04319 0.04412 0.04475 0.04546 0.04582 0.04659 0.04683 0.05240 0.05400 0.05497 0.05540 0.05592 0.05736 0.05819 0.05945 0.06049 0.06261 0.06388 0.06607 0.06773 0.07885 0.08500 0.08967 0.09311 0.10157 0.11111 0.11889 0.12034 0.12038 0.12162 0.12357 0.12511 0.13158 0.13561 0.13756 0.13834 0.13968 0.14114 0.14153 0.14415 0.14496 0.14627 0.14816 0.15639 0.15891 0.16564 0.17000 0.17342 0.17459 0.17692 0.18767 0.19908 0.20104 0.20512 0.21031 0.21167 0.21997 0.22980 0.23376 0.24044 0.25267 0.26009 0.26570 0.28250 0.29268 0.30779 0.31223 0.31646 0.31800 0.31963 0.32021 0.32310 0.32363 0.32463 0.32612 0.32850 0.32929 0.32934 0.33108 0.33188 0.33282 0.33384 0.33642 0.33759 0.33866 0.33975 0.34029 0.34075 0.34370 0.34518 0.34566 0.34749 0.34850 0.34874 0.35059 0.35458 0.35616 0.37036 0.40416 0.41739 0.47682 0.54266 0.60642 0.73979 0.74765 0.78296 1.07887 Angle between quadratic step and forces= 75.94 degrees. 1 2 0.00044176 0.00000015 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.53560 2.75042 2.31852 2.31963 2.82947 2.90257 2.86498 2.87125 2.94493 2.81569 2.05322 2.77841 2.04607 2.06861 2.06764 2.05277 2.06843 2.06892 2.06490 2.53200 2.05339 2.84432 2.84347 2.89399 2.86153 2.06205 2.06317 2.07165 2.07225 2.06099 2.07259 2.07107 2.86192 2.06153 2.06298 2.54860 2.80547 2.77452 2.84702 2.06964 2.06819 2.05954 2.76579 2.06483 2.06917 2.27470 2.01435 2.05411 2.10887 2.04751 2.11392 1.99052 1.96803 2.14540 2.00691 2.14025 1.92550 2.00074 2.22601 2.00349 2.13650 2.00417 1.92468 1.90577 1.92169 1.97672 1.88153 1.88825 1.88730 1.93083 1.91874 1.95062 1.88483 1.89001 1.88697 2.18544 2.03483 2.06291 2.13127 2.00750 2.14376 2.11916 2.15392 2.00966 1.96152 1.84980 1.89301 1.84155 1.97420 1.93991 1.95658 1.92599 1.93636 1.88741 1.89409 1.86011 1.97237 1.92757 1.92294 1.89099 1.88956 1.85625 1.81996 1.95826 1.96712 1.91787 1.91617 1.88389 1.94333 2.09466 2.24519 1.92168 2.24179 2.11970 2.18912 2.19582 1.89813 1.91734 1.91575 1.96419 1.86054 1.90718 1.89584 1.95340 1.92701 1.90132 1.91065 1.90094 1.86836 3.11819 3.14313 3.14930 3.14240 0.13045 -2.97329 1.24144 -3.03873 -0.95435 -0.00778 -2.59379 2.51624 -0.06977 -0.04247 2.51893 -2.48313 0.07826 1.56525 -2.65539 -0.53999 2.84994 -1.37070 0.74470 -0.98444 1.07811 -3.08968 2.68137 -1.52163 0.57384 1.46993 -2.73308 -0.63760 -1.02974 1.05044 -3.13727 -0.08326 -2.49623 2.35839 -0.05457 2.73595 -0.40442 1.45525 -1.68512 -0.95946 2.18336 -0.60727 2.57248 0.65196 -2.45147 3.09356 -0.00987 -3.14148 -0.03345 -0.00113 3.10690 -0.05063 2.05426 -2.17134 3.12190 -1.05639 1.00120 -0.09395 2.02746 -2.21016 3.01601 -1.14576 0.89980 1.99962 -0.07518 -2.20622 -0.00841 -2.08321 2.06894 -2.13259 2.07579 -0.05525 -2.08474 1.05400 -0.00109 3.13766 2.14513 -0.99931 3.14042 0.01470 -1.04068 2.11679 1.02876 -2.09695 0.01071 -3.13752 -3.12773 0.00723 0.94744 -1.09295 3.07664 -2.19754 2.04525 -0.06834 3.14127 -0.01628 0.00576 3.13141 -1.69483 0.43828 2.48526 1.43947 -2.71062 -0.66363 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00006 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00006 -0.00001 0.00002 0.00001 0.00003 0.00008 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00012 0.00005 0.00004 -0.00001 -0.00001 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00009 -0.00009 0.00002 -0.00003 0.00002 -0.00001 -0.00005 -0.00001 0.00005 -0.00008 0.00009 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00007 0.00004 -0.00001 -0.00006 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00006 -0.00001 -0.00010 -0.00003 0.00050 0.00046 0.00058 -0.00019 -0.00014 -0.00008 -0.00003 -0.00002 -0.00009 0.00003 -0.00003 -0.00049 -0.00050 -0.00052 -0.00053 -0.00054 -0.00055 -0.00059 -0.00060 -0.00062 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 0.00002 0.00002 -0.00000 0.00001 -0.00004 -0.00005 -0.00009 0.00055 0.00050 0.00048 0.00043 0.00053 0.00047 -0.00063 -0.00056 -0.00064 -0.00057 -0.00057 -0.00050 -0.00017 -0.00030 -0.00012 -0.00025 -0.00032 -0.00034 -0.00034 -0.00020 -0.00022 -0.00022 -0.00007 0.00002 0.00005 -0.00019 -0.00011 -0.00008 -0.00008 -0.00011 -0.00019 -0.00007 -0.00010 -0.00018 -0.00014 -0.00017 -0.00025 0.00020 0.00027 0.00007 0.00014 0.00009 0.00016 0.00002 0.00005 -0.00002 0.00001 0.00007 0.00010 -0.00004 -0.00005 -0.00012 -0.00013 0.00097 0.00096 0.00089 0.00105 0.00105 0.00097 0.00002 -0.00001 0.00003 0.00000 0.00042 0.00046 0.00041 0.00040 0.00045 0.00040 0.00002 -0.00004 -0.00002 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00006 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00006 -0.00001 0.00002 0.00001 0.00003 0.00008 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00012 0.00005 0.00004 -0.00001 -0.00001 0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00009 -0.00009 0.00002 -0.00003 0.00002 -0.00001 -0.00005 -0.00001 0.00005 -0.00008 0.00009 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00007 0.00004 -0.00001 -0.00006 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00006 -0.00001 -0.00010 -0.00003 0.00050 0.00046 0.00058 -0.00019 -0.00014 -0.00008 -0.00003 -0.00002 -0.00009 0.00003 -0.00003 -0.00049 -0.00050 -0.00052 -0.00053 -0.00054 -0.00055 -0.00059 -0.00060 -0.00062 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 0.00002 0.00002 -0.00000 0.00001 -0.00004 -0.00005 -0.00009 0.00055 0.00050 0.00048 0.00043 0.00053 0.00047 -0.00063 -0.00056 -0.00064 -0.00057 -0.00057 -0.00050 -0.00017 -0.00030 -0.00012 -0.00025 -0.00032 -0.00034 -0.00034 -0.00020 -0.00022 -0.00022 -0.00007 0.00002 0.00005 -0.00019 -0.00011 -0.00008 -0.00008 -0.00011 -0.00019 -0.00007 -0.00010 -0.00018 -0.00014 -0.00017 -0.00025 0.00020 0.00027 0.00007 0.00014 0.00009 0.00016 0.00002 0.00005 -0.00002 0.00001 0.00007 0.00010 -0.00004 -0.00005 -0.00012 -0.00013 0.00097 0.00096 0.00089 0.00105 0.00105 0.00097 0.00002 -0.00001 0.00003 0.00000 0.00042 0.00046 0.00041 0.00040 0.00045 0.00040 2.53562 2.75037 2.31850 2.31963 2.82947 2.90260 2.86497 2.87124 2.94491 2.81569 2.05322 2.77842 2.04607 2.06861 2.06764 2.05277 2.06843 2.06893 2.06490 2.53200 2.05338 2.84431 2.84346 2.89404 2.86153 2.06203 2.06317 2.07165 2.07225 2.06100 2.07259 2.07108 2.86192 2.06153 2.06298 2.54861 2.80543 2.77453 2.84700 2.06966 2.06818 2.05954 2.76579 2.06485 2.06918 2.27470 2.01436 2.05411 2.10888 2.04753 2.11386 1.99051 1.96805 2.14542 2.00694 2.14033 1.92546 2.00068 2.22600 2.00348 2.13650 2.00421 1.92467 1.90579 1.92167 1.97672 1.88152 1.88826 1.88730 1.93086 1.91873 1.95061 1.88482 1.89002 1.88697 2.18546 2.03480 2.06292 2.13127 2.00749 2.14376 2.11913 2.15393 2.00968 1.96140 1.84984 1.89304 1.84154 1.97419 1.93997 1.95657 1.92599 1.93637 1.88740 1.89410 1.86010 1.97235 1.92766 1.92286 1.89101 1.88953 1.85627 1.81995 1.95821 1.96711 1.91792 1.91609 1.88399 1.94334 2.09467 2.24518 1.92168 2.24176 2.11973 2.18911 2.19582 1.89813 1.91730 1.91582 1.96422 1.86053 1.90712 1.89584 1.95345 1.92700 1.90131 1.91067 1.90092 1.86833 3.11818 3.14314 3.14936 3.14239 0.13035 -2.97331 1.24195 -3.03827 -0.95377 -0.00796 -2.59393 2.51616 -0.06981 -0.04249 2.51884 -2.48310 0.07823 1.56476 -2.65589 -0.54051 2.84940 -1.37124 0.74414 -0.98503 1.07751 -3.09029 2.68130 -1.52171 0.57375 1.46986 -2.73314 -0.63769 -1.02972 1.05046 -3.13727 -0.08326 -2.49627 2.35835 -0.05467 2.73650 -0.40392 1.45573 -1.68469 -0.95893 2.18383 -0.60790 2.57192 0.65132 -2.45204 3.09299 -0.01037 3.14153 -0.03375 -0.00125 3.10665 -0.05095 2.05392 -2.17168 3.12170 -1.05661 1.00098 -0.09401 2.02748 -2.21012 3.01582 -1.14587 0.89972 1.99953 -0.07529 -2.20641 -0.00848 -2.08331 2.06876 -2.13274 2.07562 -0.05550 -2.08455 1.05427 -0.00101 3.13780 2.14522 -0.99915 3.14044 0.01475 -1.04070 2.11680 1.02884 -2.09685 0.01067 -3.13757 -3.12785 0.00710 0.94841 -1.09199 3.07753 -2.19649 2.04629 -0.06737 3.14129 -0.01628 0.00580 3.13141 -1.69441 0.43874 2.48567 1.43987 -2.71017 -0.66323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002536 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.538997e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1886.6873642220 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551273358 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.248538 0.000000 4.537788 5.501243 0.000000 3.061430 3.754275 7.207865 0.000000 2.986765 3.702812 6.392472 1.497293 0.000000 2.372944 2.371256 6.379469 1.535974 1.558388 0.000000 3.015129 4.340285 7.176381 1.516085 2.620513 2.657951 0.000000 4.494455 4.730830 8.679882 1.519399 2.576484 2.563172 2.527732 0.000000 2.887307 4.248102 5.393755 2.624320 1.489997 2.674427 3.084519 3.892366 0.000000 1.341782 1.226906 5.342698 2.696848 2.654529 1.470271 3.218519 3.892534 3.151568 0.000000 3.387047 4.546787 4.609204 3.843273 2.513546 3.495361 4.369026 5.069800 1.339879 3.672030 0.000000 1.455458 2.686245 3.598754 4.513532 4.356556 3.713622 4.324835 5.927760 4.013656 2.394544 4.152404 0.000000 4.176531 5.646413 4.051169 5.082149 3.893771 4.859495 5.280486 6.371654 2.482607 4.804047 1.505148 4.580804 0.000000 3.968282 4.378633 4.787649 4.463739 3.028188 3.689927 5.331082 5.508680 2.505930 3.838029 1.504698 4.605793 2.540524 0.000000 2.482231 3.095504 2.440399 5.348369 4.780619 4.315520 5.450505 6.756463 4.257288 3.068565 3.904358 1.531433 4.169964 4.000907 0.000000 2.371757 4.146589 3.484084 5.144374 5.045395 4.728988 4.557170 6.615484 4.371229 3.633388 4.532646 1.514257 4.537436 5.337312 2.424604 0.000000 3.324515 4.977943 2.402376 6.074432 5.691566 5.592426 5.596921 7.585850 4.747001 4.529675 4.552262 2.366115 4.166182 5.304329 2.424680 1.348662 0.000000 3.414011 4.554971 1.227494 6.227060 5.583904 5.438569 6.103317 7.714408 4.690845 4.325008 4.169623 2.404729 3.872616 4.528979 1.514462 2.309929 1.468214 0.000000 2.982661 4.856131 4.892616 5.169128 5.440765 5.120727 4.193732 6.532448 4.897713 4.218329 5.385138 2.597321 5.430662 6.383523 3.838489 1.484592 2.554089 3.764730 0.000000 4.688853 6.471587 2.986599 7.196118 6.809632 6.905761 6.548239 8.702748 5.688815 5.952525 5.446067 3.841343 4.690136 6.340875 3.861168 2.572033 1.506577 2.594924 3.212494 0.000000 5.102447 7.062030 3.492048 7.153736 6.627614 7.051793 6.525423 8.630665 5.317810 6.356525 5.009816 4.611206 3.968859 6.069241 4.567389 3.416886 2.461361 3.303617 3.934567 1.463594 0.000000 5.684479 7.700168 4.241496 7.314715 6.689298 7.363497 6.725944 8.730184 5.275194 6.882325 4.926237 5.442331 3.689596 6.076744 5.362612 4.349837 3.507300 4.175222 4.778360 2.667114 1.203718 0.000000 3.972283 4.299089 7.068931 2.190162 1.086517 2.187521 3.510582 2.679670 2.179495 3.433717 2.882158 5.293105 4.315548 3.023652 5.538297 6.061312 6.624739 6.373165 6.520111 7.734649 7.476104 7.445642 0.000000 3.286228 2.510689 7.079399 2.219509 2.240090 1.082734 3.523618 2.641913 3.527423 2.106501 4.199172 4.491130 5.645224 4.051596 4.948154 5.656219 6.501180 6.200119 6.093491 7.866346 8.051094 8.366316 2.391324 0.000000 3.988840 5.403725 7.869335 2.141948 3.113525 3.539698 1.094659 2.738420 3.439700 4.256837 4.762910 5.265074 5.552148 5.852295 6.345692 5.303394 6.251399 6.848876 4.813521 7.028117 6.816368 6.852755 3.844468 4.339908 0.000000 3.349250 4.390955 7.710121 2.153154 3.481056 3.076083 1.094149 2.794156 4.087357 3.448944 5.325064 4.524455 6.245870 6.187159 5.816620 4.798658 5.988654 6.564335 4.233731 6.973340 7.130723 7.454537 4.326727 3.789384 1.768576 0.000000 2.370192 4.167075 6.245368 2.186121 2.793710 2.880353 1.086277 3.488141 2.758417 3.009372 3.907416 3.533813 4.608396 5.004095 4.675638 3.557290 4.557547 5.165008 3.227333 5.465554 5.466476 5.731209 3.830438 3.904616 1.766532 1.765507 0.000000 4.783935 4.827505 9.190272 2.162979 3.461224 3.022106 2.781452 1.094564 4.754646 4.135306 5.945692 6.141222 7.230320 6.368902 7.118632 6.852236 7.947075 8.149643 6.624973 9.094468 9.157717 9.357313 3.677661 2.997370 3.078164 2.601307 3.798870 0.000000 5.199544 5.723579 9.244750 2.154438 3.057725 3.466970 2.780212 1.094827 4.157049 4.787697 5.384088 6.646030 6.570056 5.981582 7.488366 7.152772 8.076279 8.305621 6.959187 9.064256 8.842523 8.813943 3.074391 3.657113 2.538725 3.160847 3.770232 1.771174 0.000000 4.936771 4.788127 8.914785 2.175701 2.711535 2.685995 3.482421 1.092700 4.155612 4.112792 5.153699 6.344844 6.561449 5.307881 6.980602 7.195773 8.088863 8.028460 7.293760 9.273741 9.195070 9.276718 2.412261 2.372545 3.748652 3.791763 4.336445 1.772777 1.771044 0.000000 3.099636 4.861901 5.595567 2.839547 2.202279 3.300109 2.759801 4.123297 1.086605 3.683054 2.086096 4.166179 2.658074 3.477247 4.633801 4.165179 4.571216 4.836985 4.430857 5.315320 4.827851 4.711095 2.987341 4.265508 2.898077 3.806823 2.274473 4.916658 4.201418 4.620089 0.000000 2.077231 2.551064 4.335356 4.920225 4.996937 4.055675 4.710170 6.207006 4.900090 2.634277 5.134424 1.091187 5.657698 5.463269 2.201806 2.162393 3.123619 3.189773 2.880722 4.530987 5.483299 6.395610 5.912798 4.687806 5.719484 4.661918 4.049172 6.238645 7.011149 6.625719 5.067425 0.000000 2.521934 2.918078 2.785680 4.939810 4.130649 3.817858 5.307060 6.295337 3.636524 2.809067 3.115121 2.190404 3.584435 2.967493 1.090913 3.179663 3.166170 2.146543 4.528768 4.529969 4.949299 5.542487 4.748696 4.371313 6.166740 5.808361 4.644143 6.779559 7.020232 6.388196 4.224182 2.938453 0.000000 3.274133 3.233218 2.780762 6.115202 5.601704 4.933784 6.288758 7.443384 5.234643 3.594031 4.845813 2.197227 5.149235 4.697799 1.091681 3.179104 3.158107 2.145882 4.532120 4.517510 5.395770 6.266381 6.291573 5.400561 7.244902 6.538900 5.578410 7.720603 8.259338 7.596041 5.679901 2.381850 1.765073 0.000000 4.282033 6.071533 4.441482 5.075486 4.108028 5.133428 4.983284 6.381113 2.618323 5.104599 2.166597 4.716270 1.091782 3.487603 4.592454 4.365742 4.045036 4.139679 5.012377 4.342769 3.427585 2.989400 4.662628 6.035111 5.110254 5.955780 4.242423 7.205322 6.456683 6.733397 2.326424 5.795162 4.207607 5.641547 0.000000 4.114640 5.509041 2.990833 5.642815 4.512630 5.196137 5.785791 7.020149 3.184026 4.831208 2.148243 4.165952 1.096268 2.813108 3.495560 4.093653 3.478574 2.976969 5.192539 4.007475 3.458941 3.409470 5.015930 5.972551 6.197244 6.652071 4.998984 7.796518 7.337080 7.211188 3.393331 5.235235 3.024148 4.408916 1.771748 0.000000 5.214553 6.522610 4.682326 5.845751 4.549191 5.648579 6.160198 7.011279 3.227531 5.724675 2.155929 5.626193 1.096590 2.798837 5.076648 5.605303 5.131576 4.728359 6.507540 5.519172 4.653640 4.171683 4.749194 6.333536 6.335356 7.169994 5.573977 7.945145 7.131596 7.097113 3.460469 6.695271 4.402103 5.984233 1.776289 1.757910 0.000000 3.838551 3.787486 5.446092 3.968333 2.609227 3.016609 5.063196 4.853606 2.673086 3.348036 2.176342 4.641751 3.490832 1.090630 4.199739 5.602835 5.794100 5.039253 6.571148 6.977530 6.844753 6.939244 2.442564 3.150855 5.664142 5.825217 4.918504 5.665931 5.446571 4.517098 3.750953 5.345884 3.160132 4.785875 4.325988 3.779352 3.830414 0.000000 5.040186 5.412821 5.461928 5.215679 3.724394 4.580758 6.140179 6.105419 3.195978 4.890148 2.149365 5.678095 2.853960 1.096770 4.997719 6.329583 6.186118 5.381787 7.365436 7.092057 6.659691 6.504251 3.460857 4.839615 6.534264 7.054694 5.873218 7.044455 6.462887 5.801940 4.102015 6.552010 3.961563 5.657327 3.834192 3.252497 2.674750 1.773518 0.000000 4.013850 4.297230 3.955755 5.174231 3.847014 4.206350 5.928792 6.318255 3.247960 3.974830 2.145422 4.302894 2.744725 1.095963 3.374765 5.069699 4.864793 3.853453 6.294720 5.921316 5.796381 5.940219 3.985486 4.565825 6.554699 6.704275 5.466769 7.088515 6.878812 6.147523 4.123451 5.138618 2.326909 3.945814 3.764683 2.571174 3.048972 1.771947 1.755279 0.000000 3.330489 4.811451 5.500857 5.506386 5.963540 5.376807 4.539937 6.763719 5.644805 4.371702 6.188954 2.834900 6.378499 7.059207 4.195060 2.123199 3.275169 4.345126 1.095206 4.004139 4.915244 5.826021 7.036709 6.250819 5.248860 4.318954 3.730574 6.686010 7.277161 7.529314 5.267427 2.684790 4.978043 4.678764 6.036160 6.106605 7.468129 7.118183 8.091187 6.934683 0.000000 2.708379 4.723815 5.459635 4.299602 4.712074 4.507584 3.185999 5.615188 4.266611 3.879463 4.983699 2.891591 5.185170 6.088545 4.218919 2.121474 3.230275 4.317474 1.094436 3.921706 4.317798 4.939275 5.796880 5.520093 3.737593 3.274124 2.236169 5.726656 5.960667 6.443777 3.698943 3.269366 4.689326 5.027460 4.696615 5.170058 6.254095 6.210351 7.043847 6.188071 1.755613 0.000000 3.976160 5.917825 5.143309 6.021714 6.249971 6.095032 4.935457 7.375857 5.540755 5.255546 5.961613 3.527227 5.757543 7.063769 4.571473 2.152263 2.745798 4.158387 1.089860 2.846798 3.510121 4.353987 7.322227 7.100553 5.383201 5.019460 3.945158 7.498351 7.694510 8.180101 4.933039 3.858274 5.289902 5.268154 5.193546 5.495335 6.783087 7.371266 7.982540 6.957649 1.781920 1.774097 0.000000 5.044197 6.885078 3.989554 7.475750 7.294017 7.312036 6.634381 8.945744 6.259538 6.351092 6.211080 4.207352 5.541741 7.195789 4.545256 2.763607 2.147516 3.462694 2.900542 1.092664 2.098146 3.206817 8.281893 8.300343 7.072700 6.933315 5.557887 9.238478 9.276217 9.614524 5.761763 4.729876 5.310123 5.152329 5.062856 4.969273 6.411605 7.758697 7.991245 6.844836 3.585033 3.701778 2.233083 0.000000 5.451021 7.012846 2.738295 8.105047 7.630581 7.678283 7.548056 9.621373 6.502109 6.638221 6.090461 4.432332 5.254552 6.813153 4.153704 3.348785 2.130597 2.739327 4.131407 1.094959 2.092867 3.199380 8.510133 8.582761 8.071236 7.962309 6.473777 10.019220 10.029805 10.132055 6.232340 5.039890 4.860048 4.609962 5.047642 4.415452 5.977462 7.491730 7.516003 6.244303 4.785917 4.931005 3.783194 1.759093 0.000000 6.348743 8.370792 5.053675 7.616455 6.921908 7.787158 7.073458 8.955115 5.464615 7.481097 5.095311 6.280739 3.760923 6.279842 6.178625 5.269264 4.500244 5.062206 5.636830 3.733006 2.269667 1.065950 7.581220 8.776082 7.060076 7.886512 6.157153 9.658275 8.926821 9.478461 4.862358 7.275393 6.217426 7.119163 2.978711 3.707559 4.007518 7.192951 6.551435 6.261539 6.711028 5.650209 5.221369 4.232331 4.223438 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6614,-1.0602,-.3083;-1.7729,-1.5654,-2.1964;3.3142,.4985,-1.8433;-3.3124,-.144,.9187;-2.6985,1.05,.2558;-2.8856,-.2698,-.5514;-2.5757,-.8885,2.0149;-4.8173,-.1287,1.1275;-1.3569,1.5816,.6266;-1.7497,-1.0304,-1.0926;-.5729,2.3228,-.168;.5635,-1.6086,-.8715;.7714,2.8162,.2956;-.9353,2.6882,-1.5819;1.1834,-.6881,-1.9268;1.5626,-1.6517,.2655;2.6448,-.8931,-.003;2.4989,-.2524,-1.3159;1.2748,-2.4605,1.4767;3.8645,-.6654,.8516;3.7704,.578,1.6179;3.6668,1.6058,2.2359;-3.4063,1.8022,-.0814;-3.701,-.2555,-1.2636;-2.8288,-.4457,2.9835;-2.8892,-1.9365,2.034;-1.4957,-.8607,1.9012;-5.2116,-1.149,1.1661;-5.0576,.3629,2.0758;-5.3319,.4078,.3267;-.9968,1.3409,1.6231;.3522,-2.6107,-1.2481;.5611,.1847,-2.1292;1.3668,-1.1974,-2.8748;.975,2.5408,1.3322;1.5678,2.3982,-.3313;.8415,3.9067,.2046;-1.8549,2.2113,-1.9231;-1.0532,3.7743,-1.6787;-.1269,2.4035,-2.265;1.0499,-3.4932,1.1896;.3815,-2.0734,1.9767;2.1008,-2.4566,2.1877;4.0126,-1.5045,1.5356;4.7473,-.6182,.2055;3.5767,2.5164,2.7826; 0.4175918 0.2053704 0.1944059 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 647 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384719943001 -964.384719943 1 9.601333262720e+02 -6.017926729497e+03 2.206760461388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 830000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 1.97D+02 4.45D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 2.94D+01 1.38D+00. 138 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 4.83D-01 5.27D-02. 138 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.58D-03 3.72D-03. 138 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 4.00D-06 1.28D-04. 114 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 7.29D-09 7.18D-06. 38 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.14D-11 4.90D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.46D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 845 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.973 42.493 328.918 -18.035 -5.816 328.208 330.820 41.466 340.630 -24.713 -0.823 331.364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37360.400S 2024-10-11T05:46:14.000 -19.17419 -19.12411 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18590 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15380 -10.15301 -1.11688 -1.05292 -1.02603 -0.88478 -0.87415 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67608 -0.63716 -0.58785 -0.56283 -0.55691 -0.54522 -0.52547 -0.51604 -0.50055 -0.49594 -0.48107 -0.47344 -0.46994 -0.46531 -0.46454 -0.45005 -0.44186 -0.43505 -0.42898 -0.42218 -0.42055 -0.41497 -0.40833 -0.40627 -0.39716 -0.39489 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34293 -0.32796 -0.32124 -0.31138 -0.29615 -0.28893 -0.28399 -0.27857 -0.27185 -0.26667 -0.23069 -0.06534 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.166059 -0.359800 -0.415421 0.137967 0.100413 -0.240826 -0.688242 -0.298385 -0.692708 -0.074313 0.887175 -0.139739 -0.787843 -0.797622 -0.403617 0.216503 0.651529 -0.272848 -0.681859 -0.614504 0.887868 -0.979372 0.196359 0.191492 0.163700 0.165568 0.147086 0.162581 0.167257 0.158071 0.154334 0.231903 0.241973 0.233281 0.154787 0.166129 0.161487 0.163282 0.169768 0.164739 0.199731 0.194802 0.174274 0.212262 0.216713 0.208004 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 0.166059 -0.359800 -0.415421 0.137967 0.296773 -0.049334 -0.211888 0.189524 -0.538375 -0.074313 0.887175 0.092164 -0.305439 -0.299833 0.071637 0.216503 0.651529 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90.4094 94.5317 95.2348 112.4052 120.5562 138.0919 156.6996 169.0874 189.9594 201.4277 213.7985 229.4529 240.2421 260.1586 273.6183 287.1383 310.4720 336.6387 346.8767 353.6779 358.0948 388.7662 408.9534 424.8239 465.4025 470.9944 484.2825 512.8157 525.8826 563.9624 578.2054 584.5394 626.7491 660.3308 686.7246 690.9378 713.5662 720.2162 762.6046 797.4702 834.5501 839.1401 849.8868 865.7284 883.2128 901.1086 937.0451 957.5942 963.3172 965.7170 977.9905 979.4338 1004.2991 1013.2022 1017.5043 1034.5840 1055.2378 1056.4659 1065.6271 1078.6429 1090.3305 1097.0012 1097.7452 1140.3401 1164.7102 1192.3491 1199.9522 1206.6509 1230.3177 1238.0623 1278.0740 1293.1548 1327.7427 1330.7501 1332.3749 1348.6496 1363.6712 1367.6680 1381.5842 1405.0446 1405.6248 1408.9666 1410.3924 1416.4812 1424.8142 1429.0598 1444.8922 1454.0204 1456.6907 1467.4027 1467.9907 1472.0739 1472.5699 1475.3526 1477.8731 1492.4957 1499.6688 1639.2298 1660.7301 1707.2261 1709.6911 2203.9714 3005.7075 3010.6585 3016.9482 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Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6622,.0178,1.0792;-1.7624,-1.6481,2.1138;3.2802,-1.9135,-.0693;-3.3321,.9554,-.0891;-2.7434,-.0178,-1.0628;-2.9025,-.4237,.4334;-2.5802,2.2116,.3048;-4.8371,1.16,-.1315;-1.4133,.1823,-1.7038;-1.7507,-.7375,1.2916;-.6449,-.7919,-2.2096;.5741,-.3769,1.7382;.6887,-.492,-2.8398;-1.0145,-2.2496,-2.1584;1.1748,-1.6506,1.1364;1.5736,.7213,1.4419;2.6397,.2457,.7667;2.4807,-1.193,.521;1.3026,2.1117,1.8863;3.8542,.9959,.2848;3.7337,1.3854,-1.1208;3.6084,1.6927,-2.2779;-3.4668,-.5476,-1.6765;-3.7178,-1.107,.6349;-2.8429,3.0195,-.3855;-2.8717,2.5241,1.3121;-1.5011,2.0886,.288;-5.2099,1.4841,.8453;-5.0879,1.9348,-.8632;-5.3627,.2443,-.4126;-1.0484,1.2044,-1.7581;.384,-.4578,2.8096;.5343,-2.085,.3675;1.3691,-2.4199,1.8862;.8978,.5792,-2.8688;1.4938,-.9819,-2.2797;.7358,-.8841,-3.8628;-1.9238,-2.439,-1.5867;-1.1552,-2.6449,-3.1717;-.2001,-2.8306,-1.7108;1.0995,2.1254,2.9624;.4012,2.4888,1.3932;2.1282,2.7887,1.6674;4.0197,1.8861,.8965;4.7359,.3574,.402;3.499,1.964,-3.3029; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prallethrin_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1886.6873642220 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551273358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.248538 0.000000 4.537788 5.501243 0.000000 3.061430 3.754275 7.207865 0.000000 2.986765 3.702812 6.392472 1.497293 0.000000 2.372944 2.371256 6.379469 1.535974 1.558388 0.000000 3.015129 4.340285 7.176381 1.516085 2.620513 2.657951 0.000000 4.494455 4.730830 8.679882 1.519399 2.576484 2.563172 2.527732 0.000000 2.887307 4.248102 5.393755 2.624320 1.489997 2.674427 3.084519 3.892366 0.000000 1.341782 1.226906 5.342698 2.696848 2.654529 1.470271 3.218519 3.892534 3.151568 0.000000 3.387047 4.546787 4.609204 3.843273 2.513546 3.495361 4.369026 5.069800 1.339879 3.672030 0.000000 1.455458 2.686245 3.598754 4.513532 4.356556 3.713622 4.324835 5.927760 4.013656 2.394544 4.152404 0.000000 4.176531 5.646413 4.051169 5.082149 3.893771 4.859495 5.280486 6.371654 2.482607 4.804047 1.505148 4.580804 0.000000 3.968282 4.378633 4.787649 4.463739 3.028188 3.689927 5.331082 5.508680 2.505930 3.838029 1.504698 4.605793 2.540524 0.000000 2.482231 3.095504 2.440399 5.348369 4.780619 4.315520 5.450505 6.756463 4.257288 3.068565 3.904358 1.531433 4.169964 4.000907 0.000000 2.371757 4.146589 3.484084 5.144374 5.045395 4.728988 4.557170 6.615484 4.371229 3.633388 4.532646 1.514257 4.537436 5.337312 2.424604 0.000000 3.324515 4.977943 2.402376 6.074432 5.691566 5.592426 5.596921 7.585850 4.747001 4.529675 4.552262 2.366115 4.166182 5.304329 2.424680 1.348662 0.000000 3.414011 4.554971 1.227494 6.227060 5.583904 5.438569 6.103317 7.714408 4.690845 4.325008 4.169623 2.404729 3.872616 4.528979 1.514462 2.309929 1.468214 0.000000 2.982661 4.856131 4.892616 5.169128 5.440765 5.120727 4.193732 6.532448 4.897713 4.218329 5.385138 2.597321 5.430662 6.383523 3.838489 1.484592 2.554089 3.764730 0.000000 4.688853 6.471587 2.986599 7.196118 6.809632 6.905761 6.548239 8.702748 5.688815 5.952525 5.446067 3.841343 4.690136 6.340875 3.861168 2.572033 1.506577 2.594924 3.212494 0.000000 5.102447 7.062030 3.492048 7.153736 6.627614 7.051793 6.525423 8.630665 5.317810 6.356525 5.009816 4.611206 3.968859 6.069241 4.567389 3.416886 2.461361 3.303617 3.934567 1.463594 0.000000 5.684479 7.700168 4.241496 7.314715 6.689298 7.363497 6.725944 8.730184 5.275194 6.882325 4.926237 5.442331 3.689596 6.076744 5.362612 4.349837 3.507300 4.175222 4.778360 2.667114 1.203718 0.000000 3.972283 4.299089 7.068931 2.190162 1.086517 2.187521 3.510582 2.679670 2.179495 3.433717 2.882158 5.293105 4.315548 3.023652 5.538297 6.061312 6.624739 6.373165 6.520111 7.734649 7.476104 7.445642 0.000000 3.286228 2.510689 7.079399 2.219509 2.240090 1.082734 3.523618 2.641913 3.527423 2.106501 4.199172 4.491130 5.645224 4.051596 4.948154 5.656219 6.501180 6.200119 6.093491 7.866346 8.051094 8.366316 2.391324 0.000000 3.988840 5.403725 7.869335 2.141948 3.113525 3.539698 1.094659 2.738420 3.439700 4.256837 4.762910 5.265074 5.552148 5.852295 6.345692 5.303394 6.251399 6.848876 4.813521 7.028117 6.816368 6.852755 3.844468 4.339908 0.000000 3.349250 4.390955 7.710121 2.153154 3.481056 3.076083 1.094149 2.794156 4.087357 3.448944 5.325064 4.524455 6.245870 6.187159 5.816620 4.798658 5.988654 6.564335 4.233731 6.973340 7.130723 7.454537 4.326727 3.789384 1.768576 0.000000 2.370192 4.167075 6.245368 2.186121 2.793710 2.880353 1.086277 3.488141 2.758417 3.009372 3.907416 3.533813 4.608396 5.004095 4.675638 3.557290 4.557547 5.165008 3.227333 5.465554 5.466476 5.731209 3.830438 3.904616 1.766532 1.765507 0.000000 4.783935 4.827505 9.190272 2.162979 3.461224 3.022106 2.781452 1.094564 4.754646 4.135306 5.945692 6.141222 7.230320 6.368902 7.118632 6.852236 7.947075 8.149643 6.624973 9.094468 9.157717 9.357313 3.677661 2.997370 3.078164 2.601307 3.798870 0.000000 5.199544 5.723579 9.244750 2.154438 3.057725 3.466970 2.780212 1.094827 4.157049 4.787697 5.384088 6.646030 6.570056 5.981582 7.488366 7.152772 8.076279 8.305621 6.959187 9.064256 8.842523 8.813943 3.074391 3.657113 2.538725 3.160847 3.770232 1.771174 0.000000 4.936771 4.788127 8.914785 2.175701 2.711535 2.685995 3.482421 1.092700 4.155612 4.112792 5.153699 6.344844 6.561449 5.307881 6.980602 7.195773 8.088863 8.028460 7.293760 9.273741 9.195070 9.276718 2.412261 2.372545 3.748652 3.791763 4.336445 1.772777 1.771044 0.000000 3.099636 4.861901 5.595567 2.839547 2.202279 3.300109 2.759801 4.123297 1.086605 3.683054 2.086096 4.166179 2.658074 3.477247 4.633801 4.165179 4.571216 4.836985 4.430857 5.315320 4.827851 4.711095 2.987341 4.265508 2.898077 3.806823 2.274473 4.916658 4.201418 4.620089 0.000000 2.077231 2.551064 4.335356 4.920225 4.996937 4.055675 4.710170 6.207006 4.900090 2.634277 5.134424 1.091187 5.657698 5.463269 2.201806 2.162393 3.123619 3.189773 2.880722 4.530987 5.483299 6.395610 5.912798 4.687806 5.719484 4.661918 4.049172 6.238645 7.011149 6.625719 5.067425 0.000000 2.521934 2.918078 2.785680 4.939810 4.130649 3.817858 5.307060 6.295337 3.636524 2.809067 3.115121 2.190404 3.584435 2.967493 1.090913 3.179663 3.166170 2.146543 4.528768 4.529969 4.949299 5.542487 4.748696 4.371313 6.166740 5.808361 4.644143 6.779559 7.020232 6.388196 4.224182 2.938453 0.000000 3.274133 3.233218 2.780762 6.115202 5.601704 4.933784 6.288758 7.443384 5.234643 3.594031 4.845813 2.197227 5.149235 4.697799 1.091681 3.179104 3.158107 2.145882 4.532120 4.517510 5.395770 6.266381 6.291573 5.400561 7.244902 6.538900 5.578410 7.720603 8.259338 7.596041 5.679901 2.381850 1.765073 0.000000 4.282033 6.071533 4.441482 5.075486 4.108028 5.133428 4.983284 6.381113 2.618323 5.104599 2.166597 4.716270 1.091782 3.487603 4.592454 4.365742 4.045036 4.139679 5.012377 4.342769 3.427585 2.989400 4.662628 6.035111 5.110254 5.955780 4.242423 7.205322 6.456683 6.733397 2.326424 5.795162 4.207607 5.641547 0.000000 4.114640 5.509041 2.990833 5.642815 4.512630 5.196137 5.785791 7.020149 3.184026 4.831208 2.148243 4.165952 1.096268 2.813108 3.495560 4.093653 3.478574 2.976969 5.192539 4.007475 3.458941 3.409470 5.015930 5.972551 6.197244 6.652071 4.998984 7.796518 7.337080 7.211188 3.393331 5.235235 3.024148 4.408916 1.771748 0.000000 5.214553 6.522610 4.682326 5.845751 4.549191 5.648579 6.160198 7.011279 3.227531 5.724675 2.155929 5.626193 1.096590 2.798837 5.076648 5.605303 5.131576 4.728359 6.507540 5.519172 4.653640 4.171683 4.749194 6.333536 6.335356 7.169994 5.573977 7.945145 7.131596 7.097113 3.460469 6.695271 4.402103 5.984233 1.776289 1.757910 0.000000 3.838551 3.787486 5.446092 3.968333 2.609227 3.016609 5.063196 4.853606 2.673086 3.348036 2.176342 4.641751 3.490832 1.090630 4.199739 5.602835 5.794100 5.039253 6.571148 6.977530 6.844753 6.939244 2.442564 3.150855 5.664142 5.825217 4.918504 5.665931 5.446571 4.517098 3.750953 5.345884 3.160132 4.785875 4.325988 3.779352 3.830414 0.000000 5.040186 5.412821 5.461928 5.215679 3.724394 4.580758 6.140179 6.105419 3.195978 4.890148 2.149365 5.678095 2.853960 1.096770 4.997719 6.329583 6.186118 5.381787 7.365436 7.092057 6.659691 6.504251 3.460857 4.839615 6.534264 7.054694 5.873218 7.044455 6.462887 5.801940 4.102015 6.552010 3.961563 5.657327 3.834192 3.252497 2.674750 1.773518 0.000000 4.013850 4.297230 3.955755 5.174231 3.847014 4.206350 5.928792 6.318255 3.247960 3.974830 2.145422 4.302894 2.744725 1.095963 3.374765 5.069699 4.864793 3.853453 6.294720 5.921316 5.796381 5.940219 3.985486 4.565825 6.554699 6.704275 5.466769 7.088515 6.878812 6.147523 4.123451 5.138618 2.326909 3.945814 3.764683 2.571174 3.048972 1.771947 1.755279 0.000000 3.330489 4.811451 5.500857 5.506386 5.963540 5.376807 4.539937 6.763719 5.644805 4.371702 6.188954 2.834900 6.378499 7.059207 4.195060 2.123199 3.275169 4.345126 1.095206 4.004139 4.915244 5.826021 7.036709 6.250819 5.248860 4.318954 3.730574 6.686010 7.277161 7.529314 5.267427 2.684790 4.978043 4.678764 6.036160 6.106605 7.468129 7.118183 8.091187 6.934683 0.000000 2.708379 4.723815 5.459635 4.299602 4.712074 4.507584 3.185999 5.615188 4.266611 3.879463 4.983699 2.891591 5.185170 6.088545 4.218919 2.121474 3.230275 4.317474 1.094436 3.921706 4.317798 4.939275 5.796880 5.520093 3.737593 3.274124 2.236169 5.726656 5.960667 6.443777 3.698943 3.269366 4.689326 5.027460 4.696615 5.170058 6.254095 6.210351 7.043847 6.188071 1.755613 0.000000 3.976160 5.917825 5.143309 6.021714 6.249971 6.095032 4.935457 7.375857 5.540755 5.255546 5.961613 3.527227 5.757543 7.063769 4.571473 2.152263 2.745798 4.158387 1.089860 2.846798 3.510121 4.353987 7.322227 7.100553 5.383201 5.019460 3.945158 7.498351 7.694510 8.180101 4.933039 3.858274 5.289902 5.268154 5.193546 5.495335 6.783087 7.371266 7.982540 6.957649 1.781920 1.774097 0.000000 5.044197 6.885078 3.989554 7.475750 7.294017 7.312036 6.634381 8.945744 6.259538 6.351092 6.211080 4.207352 5.541741 7.195789 4.545256 2.763607 2.147516 3.462694 2.900542 1.092664 2.098146 3.206817 8.281893 8.300343 7.072700 6.933315 5.557887 9.238478 9.276217 9.614524 5.761763 4.729876 5.310123 5.152329 5.062856 4.969273 6.411605 7.758697 7.991245 6.844836 3.585033 3.701778 2.233083 0.000000 5.451021 7.012846 2.738295 8.105047 7.630581 7.678283 7.548056 9.621373 6.502109 6.638221 6.090461 4.432332 5.254552 6.813153 4.153704 3.348785 2.130597 2.739327 4.131407 1.094959 2.092867 3.199380 8.510133 8.582761 8.071236 7.962309 6.473777 10.019220 10.029805 10.132055 6.232340 5.039890 4.860048 4.609962 5.047642 4.415452 5.977462 7.491730 7.516003 6.244303 4.785917 4.931005 3.783194 1.759093 0.000000 6.348743 8.370792 5.053675 7.616455 6.921908 7.787158 7.073458 8.955115 5.464615 7.481097 5.095311 6.280739 3.760923 6.279842 6.178625 5.269264 4.500244 5.062206 5.636830 3.733006 2.269667 1.065950 7.581220 8.776082 7.060076 7.886512 6.157153 9.658275 8.926821 9.478461 4.862358 7.275393 6.217426 7.119163 2.978711 3.707559 4.007518 7.192951 6.551435 6.261539 6.711028 5.650209 5.221369 4.232331 4.223438 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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0.4175918 0.2053704 0.1944059 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 647 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384719942801 -964.384719943 1 9.601333256544e+02 -6.017926729763e+03 2.206760462272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 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. PT327.100S 2024-10-11T05:46:57.000 -19.17419 -19.12411 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18590 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15380 -10.15301 -1.11688 -1.05292 -1.02603 -0.88478 -0.87415 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67608 -0.63716 -0.58785 -0.56283 -0.55691 -0.54522 -0.52547 -0.51604 -0.50055 -0.49594 -0.48107 -0.47344 -0.46994 -0.46531 -0.46454 -0.45005 -0.44186 -0.43505 -0.42898 -0.42218 -0.42055 -0.41497 -0.40833 -0.40627 -0.39716 -0.39489 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34293 -0.32796 -0.32124 -0.31138 -0.29615 -0.28893 -0.28399 -0.27857 -0.27185 -0.26667 -0.23069 -0.06534 -0.02178 0.00213 0.01124 0.01324 0.01568 0.01845 0.02348 0.02552 0.03270 0.03527 0.03601 0.04153 0.04478 0.04842 0.05140 0.05543 0.05712 0.05947 0.06296 0.06588 0.06689 0.07448 0.07989 0.08317 0.08675 0.08982 0.09269 0.09446 0.09941 0.09969 0.10470 0.10799 0.10973 0.11469 0.11624 0.11805 0.12335 0.12584 0.13194 0.13488 0.13784 0.14036 0.14190 0.14501 0.14811 0.15501 0.15663 0.15856 0.16111 0.16530 0.16766 0.16893 0.17170 0.17519 0.17777 0.17984 0.18334 0.18435 0.18868 0.19245 0.19411 0.19577 0.19761 0.19885 0.20318 0.20549 0.20765 0.20920 0.21291 0.21601 0.21648 0.21936 0.22233 0.22405 0.22726 0.22847 0.23421 0.23634 0.23728 0.24063 0.24304 0.24429 0.24885 0.25311 0.25434 0.25498 0.25969 0.26156 0.26403 0.26775 0.27026 0.27510 0.27588 0.27969 0.28253 0.28553 0.28919 0.29235 0.29714 0.30010 0.30371 0.30612 0.31322 0.31676 0.31739 0.32141 0.32490 0.33015 0.33230 0.33754 0.33840 0.34256 0.34364 0.35005 0.35119 0.35690 0.36249 0.36577 0.37059 0.37271 0.37720 0.38080 0.38504 0.38909 0.39716 0.40587 0.41094 0.41468 0.41730 0.42211 0.42928 0.43865 0.44735 0.45397 0.45516 0.46311 0.46369 0.47361 0.48105 0.48392 0.49002 0.49155 0.49538 0.51551 0.51836 0.53352 0.53802 0.55038 0.55462 0.55813 0.56410 0.57037 0.57721 0.58059 0.58499 0.59008 0.59476 0.59880 0.61111 0.61301 0.62101 0.62461 0.62859 0.63464 0.63966 0.64381 0.64481 0.65638 0.65802 0.66046 0.66524 0.66959 0.67454 0.68023 0.68177 0.68596 0.69041 0.69326 0.70045 0.70159 0.70337 0.70882 0.71126 0.71413 0.71912 0.72532 0.72651 0.73053 0.73354 0.73545 0.74173 0.74806 0.75347 0.75605 0.76043 0.76500 0.77478 0.77944 0.78280 0.79043 0.79217 0.79761 0.80411 0.80984 0.81712 0.82314 0.82562 0.82651 0.84706 0.85296 0.85910 0.86879 0.87588 0.88460 0.89090 0.90723 0.91187 0.92106 0.93652 0.94580 0.95031 0.96285 0.97728 0.98901 1.00150 1.00459 1.01912 1.03361 1.03679 1.04032 1.06231 1.06868 1.07660 1.08859 1.10099 1.10408 1.11588 1.12537 1.13354 1.14217 1.16879 1.17573 1.18484 1.19254 1.19304 1.20599 1.21809 1.21879 1.23397 1.23685 1.24961 1.25685 1.26191 1.27317 1.28378 1.29445 1.29932 1.30897 1.31293 1.32808 1.35022 1.35643 1.36645 1.38564 1.38637 1.39700 1.40153 1.41133 1.42805 1.43410 1.44056 1.45125 1.46619 1.48013 1.48378 1.48554 1.49175 1.49467 1.49629 1.50490 1.51079 1.51704 1.52718 1.53078 1.54368 1.54567 1.55699 1.56324 1.56821 1.57642 1.58557 1.58843 1.59649 1.60290 1.61118 1.61209 1.61877 1.63207 1.63626 1.64950 1.65239 1.65511 1.65861 1.66138 1.66658 1.67928 1.68543 1.69237 1.69794 1.70391 1.70834 1.71856 1.72372 1.72866 1.73530 1.73758 1.74703 1.74936 1.75673 1.76832 1.77206 1.77514 1.78227 1.78919 1.80593 1.81141 1.81345 1.82917 1.84371 1.84872 1.86325 1.86970 1.87769 1.88727 1.89386 1.90420 1.91229 1.91729 1.92363 1.94069 1.94698 1.94979 1.95911 1.96990 1.98958 1.99607 2.00166 2.00621 2.01692 2.03608 2.05350 2.05694 2.07024 2.07504 2.08068 2.08811 2.09473 2.11569 2.12002 2.12446 2.13727 2.15878 2.16608 2.17696 2.18498 2.19391 2.20212 2.21552 2.22137 2.23792 2.25003 2.26050 2.27099 2.27534 2.31228 2.32994 2.33590 2.35215 2.36149 2.38939 2.39407 2.40612 2.43821 2.45300 2.46603 2.47877 2.48360 2.49346 2.50365 2.50862 2.51050 2.52370 2.52466 2.53373 2.53953 2.54775 2.55510 2.55721 2.56579 2.57703 2.58311 2.58988 2.60160 2.61346 2.61597 2.62530 2.63768 2.64258 2.65017 2.65463 2.66546 2.66764 2.67510 2.68244 2.68829 2.69794 2.70872 2.71350 2.72504 2.73814 2.74155 2.74680 2.75911 2.77094 2.77683 2.78783 2.79972 2.81002 2.83072 2.83801 2.84233 2.85435 2.86831 2.87514 2.87764 2.88213 2.88757 2.89104 2.89542 2.89847 2.91266 2.93053 2.95745 2.95981 2.96707 2.98555 2.99753 3.01100 3.01456 3.02191 3.03382 3.03849 3.04392 3.07509 3.08317 3.09465 3.12912 3.13655 3.15066 3.16602 3.17611 3.19412 3.19848 3.22747 3.23307 3.24023 3.24717 3.26521 3.29679 3.30457 3.32054 3.33975 3.35174 3.36214 3.36791 3.37779 3.48550 3.50683 3.52603 3.54526 3.59153 3.60823 3.63499 3.67867 3.68921 3.74393 3.77838 3.78613 3.80476 3.81635 3.82150 3.82932 3.85042 3.85442 3.85884 3.86227 3.88165 3.89968 3.90661 3.97077 4.07176 4.08277 4.11499 4.15420 4.18040 4.23222 4.27836 4.29861 4.31375 4.35092 4.40816 4.54328 4.57448 4.62681 5.09939 5.12349 5.17321 5.22824 5.24076 5.44397 5.66033 5.77492 5.89899 23.56522 23.67308 23.74319 23.82535 23.83462 23.87087 23.88210 23.89466 23.91708 23.95622 23.96907 23.97382 23.99479 24.00586 24.01282 24.02146 24.21974 24.28411 25.13242 49.95549 50.02465 50.02712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.166059 -0.359799 -0.415421 0.137967 0.100413 -0.240826 -0.688242 -0.298385 -0.692708 -0.074313 0.887175 -0.139739 -0.787843 -0.797623 -0.403617 0.216503 0.651529 -0.272848 -0.681859 -0.614504 0.887868 -0.979372 0.196359 0.191492 0.163700 0.165568 0.147086 0.162581 0.167257 0.158071 0.154334 0.231903 0.241973 0.233281 0.154787 0.166129 0.161487 0.163282 0.169768 0.164739 0.199731 0.194802 0.174274 0.212262 0.216713 0.208004 -0.00000 -2.8249 -2.4820 5.5355 6.6919 -140.7077 -124.2016 -142.4758 -17.3463 2.9048 -5.2674 -4.9127 11.5934 -6.6807 -17.3463 2.9048 -5.2674 -108.7621 -14.4438 25.7119 25.8334 -36.0221 46.2211 -4.7090 9.0990 18.0876 31.4248 -5507.5192 -1922.9025 -1704.1292 -206.1623 72.9154 8.9702 -9.9500 -39.0835 7.6345 -1217.9080 -1290.4848 -591.5720 -2.6519 36.2788 -44.6833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMERA APULGAR 2024-10-11T00:00:00.000 0 Wavefunction Prallethrin_RS CONF11water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3847199 RMSD=3.155e-09 Dipole=-1.091171,2.3700167,0.3522188 Quadrupole=-3.1059682,-1.8744641,4.9804323,5.8206576,11.9943067,6.7638023 PG=C01 [X(C19H24O3)] 0 -0.6622112644 0.0178132976 1.0792363487 0 -1.7623851127 -1.6480862598 2.1137978245 0 3.2801685418 -1.9135196887 -0.0692902824 0 -3.3321283595 0.9553582841 -0.089055075 0 -2.7433662981 -0.0178211864 -1.062793313 0 -2.9024892415 -0.4236567722 0.4333848808 0 -2.5802294817 2.2115519757 0.3048205416 0 -4.8370784633 1.1600420849 -0.1315148967 0 -1.413279399 0.1823001665 -1.703816746 0 -1.7506790664 -0.7375142524 1.2915940728 0 -0.6448783437 -0.7918986453 -2.2095561434 0 0.5740569557 -0.3769260279 1.7381584643 0 0.6886827335 -0.4920254964 -2.8397640256 0 -1.0145292674 -2.2495864852 -2.1583608082 0 1.1747643898 -1.6506351197 1.1364089936 0 1.5735691748 0.7213484621 1.4419437404 0 2.6397176539 0.2457471577 0.7666511192 0 2.4806758991 -1.1930024276 0.5209715025 0 1.3025959877 2.1117200537 1.886302416 0 3.8541548863 0.9959309465 0.2848398305 0 3.7337352376 1.3854106282 -1.1208312136 0 3.6083606301 1.6926732966 -2.2778994705 0 -3.4667503982 -0.5475674894 -1.6764741865 0 -3.7177998137 -1.1070121099 0.634895137 0 -2.8428778673 3.0195078318 -0.3854703462 0 -2.8716901726 2.5241003472 1.3120576366 0 -1.5010668368 2.0885748984 0.2879851492 0 -5.2098953429 1.4840535141 0.8452623973 0 -5.0879430924 1.9348238027 -0.8632428462 0 -5.3627208773 0.2442511928 -0.4126219579 0 -1.0484435337 1.2043838029 -1.7581250705 0 0.3839754011 -0.4577509429 2.8096183174 0 0.5343003161 -2.0850348373 0.3675182225 0 1.3690991586 -2.4199118092 1.8862187565 0 0.897752435 0.5791571955 -2.8688286168 0 1.4937988692 -0.9818563974 -2.2797128713 0 0.7358214896 -0.8840614363 -3.8627961034 0 -1.9238075367 -2.4389647381 -1.5866761608 0 -1.1552415213 -2.644896607 -3.1716891061 0 -0.2001400198 -2.8305867804 -1.7107637212 0 1.0995403645 2.1254083649 2.9624329594 0 0.4012382834 2.4888087266 1.3932005687 0 2.1281836033 2.7886716491 1.6673597727 0 4.0196894485 1.8860609796 0.896542703 0 4.7359018411 0.3573868504 0.4019687602 0 3.4989828552 1.9640381495 -3.3029106171 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6622,.0178,1.0792;-1.7624,-1.6481,2.1138;3.2802,-1.9135,-.0693;-3.3321,.9554,-.0891;-2.7434,-.0178,-1.0628;-2.9025,-.4237,.4334;-2.5802,2.2116,.3048;-4.8371,1.16,-.1315;-1.4133,.1823,-1.7038;-1.7507,-.7375,1.2916;-.6449,-.7919,-2.2096;.5741,-.3769,1.7382;.6887,-.492,-2.8398;-1.0145,-2.2496,-2.1584;1.1748,-1.6506,1.1364;1.5736,.7213,1.4419;2.6397,.2457,.7667;2.4807,-1.193,.521;1.3026,2.1117,1.8863;3.8542,.9959,.2848;3.7337,1.3854,-1.1208;3.6084,1.6927,-2.2779;-3.4668,-.5476,-1.6765;-3.7178,-1.107,.6349;-2.8429,3.0195,-.3855;-2.8717,2.5241,1.3121;-1.5011,2.0886,.288;-5.2099,1.4841,.8453;-5.0879,1.9348,-.8632;-5.3627,.2443,-.4126;-1.0484,1.2044,-1.7581;.384,-.4578,2.8096;.5343,-2.085,.3675;1.3691,-2.4199,1.8862;.8978,.5792,-2.8688;1.4938,-.9819,-2.2797;.7358,-.8841,-3.8628;-1.9238,-2.439,-1.5867;-1.1552,-2.6449,-3.1717;-.2001,-2.8306,-1.7108;1.0995,2.1254,2.9624;.4012,2.4888,1.3932;2.1282,2.7887,1.6674;4.0197,1.8861,.8965;4.7359,.3574,.402;3.499,1.964,-3.3029; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Prallethrin_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 650 A 628 A 628 984 650 81 81 1886.6873642220 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551273358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.248538 0.000000 4.537788 5.501243 0.000000 3.061430 3.754275 7.207865 0.000000 2.986765 3.702812 6.392472 1.497293 0.000000 2.372944 2.371256 6.379469 1.535974 1.558388 0.000000 3.015129 4.340285 7.176381 1.516085 2.620513 2.657951 0.000000 4.494455 4.730830 8.679882 1.519399 2.576484 2.563172 2.527732 0.000000 2.887307 4.248102 5.393755 2.624320 1.489997 2.674427 3.084519 3.892366 0.000000 1.341782 1.226906 5.342698 2.696848 2.654529 1.470271 3.218519 3.892534 3.151568 0.000000 3.387047 4.546787 4.609204 3.843273 2.513546 3.495361 4.369026 5.069800 1.339879 3.672030 0.000000 1.455458 2.686245 3.598754 4.513532 4.356556 3.713622 4.324835 5.927760 4.013656 2.394544 4.152404 0.000000 4.176531 5.646413 4.051169 5.082149 3.893771 4.859495 5.280486 6.371654 2.482607 4.804047 1.505148 4.580804 0.000000 3.968282 4.378633 4.787649 4.463739 3.028188 3.689927 5.331082 5.508680 2.505930 3.838029 1.504698 4.605793 2.540524 0.000000 2.482231 3.095504 2.440399 5.348369 4.780619 4.315520 5.450505 6.756463 4.257288 3.068565 3.904358 1.531433 4.169964 4.000907 0.000000 2.371757 4.146589 3.484084 5.144374 5.045395 4.728988 4.557170 6.615484 4.371229 3.633388 4.532646 1.514257 4.537436 5.337312 2.424604 0.000000 3.324515 4.977943 2.402376 6.074432 5.691566 5.592426 5.596921 7.585850 4.747001 4.529675 4.552262 2.366115 4.166182 5.304329 2.424680 1.348662 0.000000 3.414011 4.554971 1.227494 6.227060 5.583904 5.438569 6.103317 7.714408 4.690845 4.325008 4.169623 2.404729 3.872616 4.528979 1.514462 2.309929 1.468214 0.000000 2.982661 4.856131 4.892616 5.169128 5.440765 5.120727 4.193732 6.532448 4.897713 4.218329 5.385138 2.597321 5.430662 6.383523 3.838489 1.484592 2.554089 3.764730 0.000000 4.688853 6.471587 2.986599 7.196118 6.809632 6.905761 6.548239 8.702748 5.688815 5.952525 5.446067 3.841343 4.690136 6.340875 3.861168 2.572033 1.506577 2.594924 3.212494 0.000000 5.102447 7.062030 3.492048 7.153736 6.627614 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4.390955 7.710121 2.153154 3.481056 3.076083 1.094149 2.794156 4.087357 3.448944 5.325064 4.524455 6.245870 6.187159 5.816620 4.798658 5.988654 6.564335 4.233731 6.973340 7.130723 7.454537 4.326727 3.789384 1.768576 0.000000 2.370192 4.167075 6.245368 2.186121 2.793710 2.880353 1.086277 3.488141 2.758417 3.009372 3.907416 3.533813 4.608396 5.004095 4.675638 3.557290 4.557547 5.165008 3.227333 5.465554 5.466476 5.731209 3.830438 3.904616 1.766532 1.765507 0.000000 4.783935 4.827505 9.190272 2.162979 3.461224 3.022106 2.781452 1.094564 4.754646 4.135306 5.945692 6.141222 7.230320 6.368902 7.118632 6.852236 7.947075 8.149643 6.624973 9.094468 9.157717 9.357313 3.677661 2.997370 3.078164 2.601307 3.798870 0.000000 5.199544 5.723579 9.244750 2.154438 3.057725 3.466970 2.780212 1.094827 4.157049 4.787697 5.384088 6.646030 6.570056 5.981582 7.488366 7.152772 8.076279 8.305621 6.959187 9.064256 8.842523 8.813943 3.074391 3.657113 2.538725 3.160847 3.770232 1.771174 0.000000 4.936771 4.788127 8.914785 2.175701 2.711535 2.685995 3.482421 1.092700 4.155612 4.112792 5.153699 6.344844 6.561449 5.307881 6.980602 7.195773 8.088863 8.028460 7.293760 9.273741 9.195070 9.276718 2.412261 2.372545 3.748652 3.791763 4.336445 1.772777 1.771044 0.000000 3.099636 4.861901 5.595567 2.839547 2.202279 3.300109 2.759801 4.123297 1.086605 3.683054 2.086096 4.166179 2.658074 3.477247 4.633801 4.165179 4.571216 4.836985 4.430857 5.315320 4.827851 4.711095 2.987341 4.265508 2.898077 3.806823 2.274473 4.916658 4.201418 4.620089 0.000000 2.077231 2.551064 4.335356 4.920225 4.996937 4.055675 4.710170 6.207006 4.900090 2.634277 5.134424 1.091187 5.657698 5.463269 2.201806 2.162393 3.123619 3.189773 2.880722 4.530987 5.483299 6.395610 5.912798 4.687806 5.719484 4.661918 4.049172 6.238645 7.011149 6.625719 5.067425 0.000000 2.521934 2.918078 2.785680 4.939810 4.130649 3.817858 5.307060 6.295337 3.636524 2.809067 3.115121 2.190404 3.584435 2.967493 1.090913 3.179663 3.166170 2.146543 4.528768 4.529969 4.949299 5.542487 4.748696 4.371313 6.166740 5.808361 4.644143 6.779559 7.020232 6.388196 4.224182 2.938453 0.000000 3.274133 3.233218 2.780762 6.115202 5.601704 4.933784 6.288758 7.443384 5.234643 3.594031 4.845813 2.197227 5.149235 4.697799 1.091681 3.179104 3.158107 2.145882 4.532120 4.517510 5.395770 6.266381 6.291573 5.400561 7.244902 6.538900 5.578410 7.720603 8.259338 7.596041 5.679901 2.381850 1.765073 0.000000 4.282033 6.071533 4.441482 5.075486 4.108028 5.133428 4.983284 6.381113 2.618323 5.104599 2.166597 4.716270 1.091782 3.487603 4.592454 4.365742 4.045036 4.139679 5.012377 4.342769 3.427585 2.989400 4.662628 6.035111 5.110254 5.955780 4.242423 7.205322 6.456683 6.733397 2.326424 5.795162 4.207607 5.641547 0.000000 4.114640 5.509041 2.990833 5.642815 4.512630 5.196137 5.785791 7.020149 3.184026 4.831208 2.148243 4.165952 1.096268 2.813108 3.495560 4.093653 3.478574 2.976969 5.192539 4.007475 3.458941 3.409470 5.015930 5.972551 6.197244 6.652071 4.998984 7.796518 7.337080 7.211188 3.393331 5.235235 3.024148 4.408916 1.771748 0.000000 5.214553 6.522610 4.682326 5.845751 4.549191 5.648579 6.160198 7.011279 3.227531 5.724675 2.155929 5.626193 1.096590 2.798837 5.076648 5.605303 5.131576 4.728359 6.507540 5.519172 4.653640 4.171683 4.749194 6.333536 6.335356 7.169994 5.573977 7.945145 7.131596 7.097113 3.460469 6.695271 4.402103 5.984233 1.776289 1.757910 0.000000 3.838551 3.787486 5.446092 3.968333 2.609227 3.016609 5.063196 4.853606 2.673086 3.348036 2.176342 4.641751 3.490832 1.090630 4.199739 5.602835 5.794100 5.039253 6.571148 6.977530 6.844753 6.939244 2.442564 3.150855 5.664142 5.825217 4.918504 5.665931 5.446571 4.517098 3.750953 5.345884 3.160132 4.785875 4.325988 3.779352 3.830414 0.000000 5.040186 5.412821 5.461928 5.215679 3.724394 4.580758 6.140179 6.105419 3.195978 4.890148 2.149365 5.678095 2.853960 1.096770 4.997719 6.329583 6.186118 5.381787 7.365436 7.092057 6.659691 6.504251 3.460857 4.839615 6.534264 7.054694 5.873218 7.044455 6.462887 5.801940 4.102015 6.552010 3.961563 5.657327 3.834192 3.252497 2.674750 1.773518 0.000000 4.013850 4.297230 3.955755 5.174231 3.847014 4.206350 5.928792 6.318255 3.247960 3.974830 2.145422 4.302894 2.744725 1.095963 3.374765 5.069699 4.864793 3.853453 6.294720 5.921316 5.796381 5.940219 3.985486 4.565825 6.554699 6.704275 5.466769 7.088515 6.878812 6.147523 4.123451 5.138618 2.326909 3.945814 3.764683 2.571174 3.048972 1.771947 1.755279 0.000000 3.330489 4.811451 5.500857 5.506386 5.963540 5.376807 4.539937 6.763719 5.644805 4.371702 6.188954 2.834900 6.378499 7.059207 4.195060 2.123199 3.275169 4.345126 1.095206 4.004139 4.915244 5.826021 7.036709 6.250819 5.248860 4.318954 3.730574 6.686010 7.277161 7.529314 5.267427 2.684790 4.978043 4.678764 6.036160 6.106605 7.468129 7.118183 8.091187 6.934683 0.000000 2.708379 4.723815 5.459635 4.299602 4.712074 4.507584 3.185999 5.615188 4.266611 3.879463 4.983699 2.891591 5.185170 6.088545 4.218919 2.121474 3.230275 4.317474 1.094436 3.921706 4.317798 4.939275 5.796880 5.520093 3.737593 3.274124 2.236169 5.726656 5.960667 6.443777 3.698943 3.269366 4.689326 5.027460 4.696615 5.170058 6.254095 6.210351 7.043847 6.188071 1.755613 0.000000 3.976160 5.917825 5.143309 6.021714 6.249971 6.095032 4.935457 7.375857 5.540755 5.255546 5.961613 3.527227 5.757543 7.063769 4.571473 2.152263 2.745798 4.158387 1.089860 2.846798 3.510121 4.353987 7.322227 7.100553 5.383201 5.019460 3.945158 7.498351 7.694510 8.180101 4.933039 3.858274 5.289902 5.268154 5.193546 5.495335 6.783087 7.371266 7.982540 6.957649 1.781920 1.774097 0.000000 5.044197 6.885078 3.989554 7.475750 7.294017 7.312036 6.634381 8.945744 6.259538 6.351092 6.211080 4.207352 5.541741 7.195789 4.545256 2.763607 2.147516 3.462694 2.900542 1.092664 2.098146 3.206817 8.281893 8.300343 7.072700 6.933315 5.557887 9.238478 9.276217 9.614524 5.761763 4.729876 5.310123 5.152329 5.062856 4.969273 6.411605 7.758697 7.991245 6.844836 3.585033 3.701778 2.233083 0.000000 5.451021 7.012846 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0.4175918 0.2053704 0.1944059 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.34D-06 NBF= 628 NBsUse= 627 1.00D-06 EigRej= 4.40D-07 NBFU= 627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 648 647 648 648 648 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.384719942797 -964.384719943 1 9.601333256544e+02 -6.017926729763e+03 2.206760462272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548889594 LenY= 7548466444 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8736 320.07 0.0009 0.000 81 82 0.70611 -964.242366447 2 Singlet-A 4.0448 306.53 0.0013 0.000 78 82 0.12731 79 82 0.11474 80 82 0.66441 3 Singlet-A 4.9750 249.22 0.0669 0.000 79 82 0.26171 81 83 0.64468 4 Singlet-A 5.0893 243.62 0.0946 0.000 76 82 0.16054 77 82 0.19499 79 82 0.59064 81 83 -0.25437 5 Singlet-A 5.1566 240.44 0.0025 0.000 76 82 0.15239 77 82 0.53765 78 82 0.40205 79 82 -0.14446 6 Singlet-A 5.2002 238.42 0.0277 0.000 76 82 0.46920 77 82 -0.37152 78 82 0.31277 80 82 -0.17907 7 Singlet-A 5.4921 225.75 0.2650 0.000 76 82 0.46050 77 82 0.14235 78 82 -0.43368 79 82 -0.18408 8 Singlet-A 5.5884 221.86 0.0035 0.000 74 83 0.20333 75 83 -0.15424 78 83 -0.24780 79 83 0.57909 9 Singlet-A 5.6677 218.75 0.0111 0.000 75 82 0.66820 78 82 -0.11428 81 84 0.14028 10 Singlet-A 5.6823 218.19 0.0108 0.000 75 82 -0.14543 81 84 0.62506 81 85 -0.20351 81 86 0.10929 81 87 0.11014 PT13409.200S 2024-10-11T06:15:01.000 -19.17419 -19.12411 -19.11811 -10.31226 -10.26954 -10.24654 -10.21304 -10.20266 -10.19668 -10.19444 -10.18715 -10.18590 -10.18304 -10.17854 -10.17378 -10.16947 -10.16634 -10.15751 -10.15596 -10.15442 -10.15380 -10.15301 -1.11688 -1.05292 -1.02603 -0.88478 -0.87415 -0.80625 -0.80475 -0.76278 -0.74748 -0.73369 -0.70989 -0.69466 -0.68626 -0.68356 -0.67608 -0.63716 -0.58785 -0.56283 -0.55691 -0.54522 -0.52547 -0.51604 -0.50055 -0.49594 -0.48107 -0.47344 -0.46994 -0.46531 -0.46454 -0.45005 -0.44186 -0.43505 -0.42898 -0.42218 -0.42055 -0.41497 -0.40833 -0.40627 -0.39716 -0.39489 -0.38768 -0.38447 -0.37996 -0.37743 -0.36506 -0.36439 -0.35963 -0.35407 -0.34293 -0.32796 -0.32124 -0.31138 -0.29615 -0.28893 -0.28399 -0.27857 -0.27185 -0.26667 -0.23069 -0.06534 -0.02178 0.00213 0.01124 0.01324 0.01568 0.01845 0.02348 0.02552 0.03270 0.03527 0.03601 0.04153 0.04478 0.04842 0.05140 0.05543 0.05712 0.05947 0.06296 0.06588 0.06689 0.07448 0.07989 0.08317 0.08675 0.08982 0.09269 0.09446 0.09941 0.09969 0.10470 0.10799 0.10973 0.11469 0.11624 0.11805 0.12335 0.12584 0.13194 0.13488 0.13784 0.14036 0.14190 0.14501 0.14811 0.15501 0.15663 0.15856 0.16111 0.16530 0.16766 0.16893 0.17170 0.17519 0.17777 0.17984 0.18334 0.18435 0.18868 0.19245 0.19411 0.19577 0.19761 0.19885 0.20318 0.20549 0.20765 0.20920 0.21291 0.21601 0.21648 0.21936 0.22233 0.22405 0.22726 0.22847 0.23421 0.23634 0.23728 0.24063 0.24304 0.24429 0.24885 0.25311 0.25434 0.25498 0.25969 0.26156 0.26403 0.26775 0.27026 0.27510 0.27588 0.27969 0.28253 0.28553 0.28919 0.29235 0.29714 0.30010 0.30371 0.30612 0.31322 0.31676 0.31739 0.32141 0.32490 0.33015 0.33230 0.33754 0.33840 0.34256 0.34364 0.35005 0.35119 0.35690 0.36249 0.36577 0.37059 0.37271 0.37720 0.38080 0.38504 0.38909 0.39716 0.40587 0.41094 0.41468 0.41730 0.42211 0.42928 0.43865 0.44735 0.45397 0.45516 0.46311 0.46369 0.47361 0.48105 0.48392 0.49002 0.49155 0.49538 0.51551 0.51836 0.53352 0.53802 0.55038 0.55462 0.55813 0.56410 0.57037 0.57721 0.58059 0.58499 0.59008 0.59476 0.59880 0.61111 0.61301 0.62101 0.62461 0.62859 0.63464 0.63966 0.64381 0.64481 0.65638 0.65802 0.66046 0.66524 0.66959 0.67454 0.68023 0.68177 0.68596 0.69041 0.69326 0.70045 0.70159 0.70337 0.70882 0.71126 0.71413 0.71912 0.72532 0.72651 0.73053 0.73354 0.73545 0.74173 0.74806 0.75347 0.75605 0.76043 0.76500 0.77478 0.77944 0.78280 0.79043 0.79217 0.79761 0.80411 0.80984 0.81712 0.82314 0.82562 0.82651 0.84706 0.85296 0.85910 0.86879 0.87588 0.88460 0.89090 0.90723 0.91187 0.92106 0.93652 0.94580 0.95031 0.96285 0.97728 0.98901 1.00150 1.00459 1.01912 1.03361 1.03679 1.04032 1.06231 1.06868 1.07660 1.08859 1.10099 1.10408 1.11588 1.12537 1.13354 1.14217 1.16879 1.17573 1.18484 1.19254 1.19304 1.20599 1.21809 1.21879 1.23397 1.23685 1.24961 1.25685 1.26191 1.27317 1.28378 1.29445 1.29932 1.30897 1.31293 1.32808 1.35022 1.35643 1.36645 1.38564 1.38637 1.39700 1.40153 1.41133 1.42805 1.43410 1.44056 1.45125 1.46619 1.48013 1.48378 1.48554 1.49175 1.49467 1.49629 1.50490 1.51079 1.51704 1.52718 1.53078 1.54368 1.54567 1.55699 1.56324 1.56821 1.57642 1.58557 1.58843 1.59649 1.60290 1.61118 1.61209 1.61877 1.63207 1.63626 1.64950 1.65239 1.65511 1.65861 1.66138 1.66658 1.67928 1.68543 1.69237 1.69794 1.70391 1.70834 1.71856 1.72372 1.72866 1.73530 1.73758 1.74703 1.74936 1.75673 1.76832 1.77206 1.77514 1.78227 1.78919 1.80593 1.81141 1.81345 1.82917 1.84371 1.84872 1.86325 1.86970 1.87769 1.88727 1.89386 1.90420 1.91229 1.91729 1.92363 1.94069 1.94698 1.94979 1.95911 1.96990 1.98958 1.99607 2.00166 2.00621 2.01692 2.03608 2.05350 2.05694 2.07024 2.07504 2.08068 2.08811 2.09473 2.11569 2.12002 2.12446 2.13727 2.15878 2.16608 2.17696 2.18498 2.19391 2.20212 2.21552 2.22137 2.23792 2.25003 2.26050 2.27099 2.27534 2.31228 2.32994 2.33590 2.35215 2.36149 2.38939 2.39407 2.40612 2.43821 2.45300 2.46603 2.47877 2.48360 2.49346 2.50365 2.50862 2.51050 2.52370 2.52466 2.53373 2.53953 2.54775 2.55510 2.55721 2.56579 2.57703 2.58311 2.58988 2.60160 2.61346 2.61597 2.62530 2.63768 2.64258 2.65017 2.65463 2.66546 2.66764 2.67510 2.68244 2.68829 2.69794 2.70872 2.71350 2.72504 2.73814 2.74155 2.74680 2.75911 2.77094 2.77683 2.78783 2.79972 2.81002 2.83072 2.83801 2.84233 2.85435 2.86831 2.87514 2.87764 2.88213 2.88757 2.89104 2.89542 2.89847 2.91266 2.93053 2.95745 2.95981 2.96707 2.98555 2.99753 3.01100 3.01456 3.02191 3.03382 3.03849 3.04392 3.07509 3.08317 3.09465 3.12912 3.13655 3.15066 3.16602 3.17611 3.19412 3.19848 3.22747 3.23307 3.24023 3.24717 3.26521 3.29679 3.30457 3.32054 3.33975 3.35174 3.36214 3.36791 3.37779 3.48550 3.50683 3.52603 3.54526 3.59153 3.60823 3.63499 3.67867 3.68921 3.74393 3.77838 3.78613 3.80476 3.81635 3.82150 3.82932 3.85042 3.85442 3.85884 3.86227 3.88165 3.89968 3.90661 3.97077 4.07176 4.08277 4.11499 4.15420 4.18040 4.23222 4.27836 4.29861 4.31375 4.35092 4.40816 4.54328 4.57448 4.62681 5.09939 5.12349 5.17321 5.22824 5.24076 5.44397 5.66033 5.77492 5.89899 23.56522 23.67308 23.74319 23.82535 23.83462 23.87087 23.88210 23.89466 23.91708 23.95622 23.96907 23.97382 23.99479 24.00586 24.01282 24.02146 24.21974 24.28411 25.13242 49.95549 50.02465 50.02712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.166059 -0.359799 -0.415421 0.137967 0.100413 -0.240826 -0.688242 -0.298385 -0.692708 -0.074313 0.887175 -0.139739 -0.787843 -0.797623 -0.403617 0.216503 0.651529 -0.272848 -0.681859 -0.614504 0.887868 -0.979372 0.196359 0.191492 0.163700 0.165568 0.147086 0.162581 0.167257 0.158071 0.154334 0.231903 0.241973 0.233281 0.154787 0.166129 0.161487 0.163282 0.169768 0.164739 0.199731 0.194802 0.174274 0.212262 0.216713 0.208004 -0.00000 -2.8249 -2.4820 5.5355 6.6919 -140.7077 -124.2016 -142.4758 -17.3463 2.9048 -5.2674 -4.9127 11.5934 -6.6807 -17.3463 2.9048 -5.2674 -108.7621 -14.4438 25.7119 25.8334 -36.0221 46.2211 -4.7090 9.0990 18.0876 31.4248 -5507.5192 -1922.9025 -1704.1292 -206.1623 72.9154 8.9702 -9.9500 -39.0835 7.6345 -1217.9080 -1290.4848 -591.5720 -2.6519 36.2788 -44.6833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMERA APULGAR 2024-10-11T00:00:00.000 0 Electronic spectrum Prallethrin_RS CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.3847199 RMSD=2.955e-09 PG=C01 [X(C19H24O3)] 0 -0.6622112644 0.0178132976 1.0792363487 0 -1.7623851127 -1.6480862598 2.1137978245 0 3.2801685418 -1.9135196887 -0.0692902824 0 -3.3321283595 0.9553582841 -0.089055075 0 -2.7433662981 -0.0178211864 -1.062793313 0 -2.9024892415 -0.4236567722 0.4333848808 0 -2.5802294817 2.2115519757 0.3048205416 0 -4.8370784633 1.1600420849 -0.1315148967 0 -1.413279399 0.1823001665 -1.703816746 0 -1.7506790664 -0.7375142524 1.2915940728 0 -0.6448783437 -0.7918986453 -2.2095561434 0 0.5740569557 -0.3769260279 1.7381584643 0 0.6886827335 -0.4920254964 -2.8397640256 0 -1.0145292674 -2.2495864852 -2.1583608082 0 1.1747643898 -1.6506351197 1.1364089936 0 1.5735691748 0.7213484621 1.4419437404 0 2.6397176539 0.2457471577 0.7666511192 0 2.4806758991 -1.1930024276 0.5209715025 0 1.3025959877 2.1117200537 1.886302416 0 3.8541548863 0.9959309465 0.2848398305 0 3.7337352376 1.3854106282 -1.1208312136 0 3.6083606301 1.6926732966 -2.2778994705 0 -3.4667503982 -0.5475674894 -1.6764741865 0 -3.7177998137 -1.1070121099 0.634895137 0 -2.8428778673 3.0195078318 -0.3854703462 0 -2.8716901726 2.5241003472 1.3120576366 0 -1.5010668368 2.0885748984 0.2879851492 0 -5.2098953429 1.4840535141 0.8452623973 0 -5.0879430924 1.9348238027 -0.8632428462 0 -5.3627208773 0.2442511928 -0.4126219579 0 -1.0484435337 1.2043838029 -1.7581250705 0 0.3839754011 -0.4577509429 2.8096183174 0 0.5343003161 -2.0850348373 0.3675182225 0 1.3690991586 -2.4199118092 1.8862187565 0 0.897752435 0.5791571955 -2.8688286168 0 1.4937988692 -0.9818563974 -2.2797128713 0 0.7358214896 -0.8840614363 -3.8627961034 0 -1.9238075367 -2.4389647381 -1.5866761608 0 -1.1552415213 -2.644896607 -3.1716891061 0 -0.2001400198 -2.8305867804 -1.7107637212 0 1.0995403645 2.1254083649 2.9624329594 0 0.4012382834 2.4888087266 1.3932005687 0 2.1281836033 2.7886716491 1.6673597727 0 4.0196894485 1.8860609796 0.896542703 0 4.7359018411 0.3573868504 0.4019687602 0 3.4989828552 1.9640381495 -3.3029106171 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H24O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6622,.0178,1.0792;-1.7624,-1.6481,2.1138;3.2802,-1.9135,-.0693;-3.3321,.9554,-.0891;-2.7434,-.0178,-1.0628;-2.9025,-.4237,.4334;-2.5802,2.2116,.3048;-4.8371,1.16,-.1315;-1.4133,.1823,-1.7038;-1.7507,-.7375,1.2916;-.6449,-.7919,-2.2096;.5741,-.3769,1.7382;.6887,-.492,-2.8398;-1.0145,-2.2496,-2.1584;1.1748,-1.6506,1.1364;1.5736,.7213,1.4419;2.6397,.2457,.7667;2.4807,-1.193,.521;1.3026,2.1117,1.8863;3.8542,.9959,.2848;3.7337,1.3854,-1.1208;3.6084,1.6927,-2.2779;-3.4668,-.5476,-1.6765;-3.7178,-1.107,.6349;-2.8429,3.0195,-.3855;-2.8717,2.5241,1.3121;-1.5011,2.0886,.288;-5.2099,1.4841,.8453;-5.0879,1.9348,-.8632;-5.3627,.2443,-.4126;-1.0484,1.2044,-1.7581;.384,-.4578,2.8096;.5343,-2.085,.3675;1.3691,-2.4199,1.8862;.8978,.5792,-2.8688;1.4938,-.9819,-2.2797;.7358,-.8841,-3.8628;-1.9238,-2.439,-1.5867;-1.1552,-2.6449,-3.1717;-.2001,-2.8306,-1.7108;1.0995,2.1254,2.9624;.4012,2.4888,1.3932;2.1282,2.7887,1.6674;4.0197,1.8861,.8965;4.7359,.3574,.402;3.499,1.964,-3.3029; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prallethrin_RS CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1074 A 1074 1540 1206 81 81 1886.6873642220 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551273358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.248538 0.000000 4.537788 5.501243 0.000000 3.061430 3.754275 7.207865 0.000000 2.986765 3.702812 6.392472 1.497293 0.000000 2.372944 2.371256 6.379469 1.535974 1.558388 0.000000 3.015129 4.340285 7.176381 1.516085 2.620513 2.657951 0.000000 4.494455 4.730830 8.679882 1.519399 2.576484 2.563172 2.527732 0.000000 2.887307 4.248102 5.393755 2.624320 1.489997 2.674427 3.084519 3.892366 0.000000 1.341782 1.226906 5.342698 2.696848 2.654529 1.470271 3.218519 3.892534 3.151568 0.000000 3.387047 4.546787 4.609204 3.843273 2.513546 3.495361 4.369026 5.069800 1.339879 3.672030 0.000000 1.455458 2.686245 3.598754 4.513532 4.356556 3.713622 4.324835 5.927760 4.013656 2.394544 4.152404 0.000000 4.176531 5.646413 4.051169 5.082149 3.893771 4.859495 5.280486 6.371654 2.482607 4.804047 1.505148 4.580804 0.000000 3.968282 4.378633 4.787649 4.463739 3.028188 3.689927 5.331082 5.508680 2.505930 3.838029 1.504698 4.605793 2.540524 0.000000 2.482231 3.095504 2.440399 5.348369 4.780619 4.315520 5.450505 6.756463 4.257288 3.068565 3.904358 1.531433 4.169964 4.000907 0.000000 2.371757 4.146589 3.484084 5.144374 5.045395 4.728988 4.557170 6.615484 4.371229 3.633388 4.532646 1.514257 4.537436 5.337312 2.424604 0.000000 3.324515 4.977943 2.402376 6.074432 5.691566 5.592426 5.596921 7.585850 4.747001 4.529675 4.552262 2.366115 4.166182 5.304329 2.424680 1.348662 0.000000 3.414011 4.554971 1.227494 6.227060 5.583904 5.438569 6.103317 7.714408 4.690845 4.325008 4.169623 2.404729 3.872616 4.528979 1.514462 2.309929 1.468214 0.000000 2.982661 4.856131 4.892616 5.169128 5.440765 5.120727 4.193732 6.532448 4.897713 4.218329 5.385138 2.597321 5.430662 6.383523 3.838489 1.484592 2.554089 3.764730 0.000000 4.688853 6.471587 2.986599 7.196118 6.809632 6.905761 6.548239 8.702748 5.688815 5.952525 5.446067 3.841343 4.690136 6.340875 3.861168 2.572033 1.506577 2.594924 3.212494 0.000000 5.102447 7.062030 3.492048 7.153736 6.627614 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4.390955 7.710121 2.153154 3.481056 3.076083 1.094149 2.794156 4.087357 3.448944 5.325064 4.524455 6.245870 6.187159 5.816620 4.798658 5.988654 6.564335 4.233731 6.973340 7.130723 7.454537 4.326727 3.789384 1.768576 0.000000 2.370192 4.167075 6.245368 2.186121 2.793710 2.880353 1.086277 3.488141 2.758417 3.009372 3.907416 3.533813 4.608396 5.004095 4.675638 3.557290 4.557547 5.165008 3.227333 5.465554 5.466476 5.731209 3.830438 3.904616 1.766532 1.765507 0.000000 4.783935 4.827505 9.190272 2.162979 3.461224 3.022106 2.781452 1.094564 4.754646 4.135306 5.945692 6.141222 7.230320 6.368902 7.118632 6.852236 7.947075 8.149643 6.624973 9.094468 9.157717 9.357313 3.677661 2.997370 3.078164 2.601307 3.798870 0.000000 5.199544 5.723579 9.244750 2.154438 3.057725 3.466970 2.780212 1.094827 4.157049 4.787697 5.384088 6.646030 6.570056 5.981582 7.488366 7.152772 8.076279 8.305621 6.959187 9.064256 8.842523 8.813943 3.074391 3.657113 2.538725 3.160847 3.770232 1.771174 0.000000 4.936771 4.788127 8.914785 2.175701 2.711535 2.685995 3.482421 1.092700 4.155612 4.112792 5.153699 6.344844 6.561449 5.307881 6.980602 7.195773 8.088863 8.028460 7.293760 9.273741 9.195070 9.276718 2.412261 2.372545 3.748652 3.791763 4.336445 1.772777 1.771044 0.000000 3.099636 4.861901 5.595567 2.839547 2.202279 3.300109 2.759801 4.123297 1.086605 3.683054 2.086096 4.166179 2.658074 3.477247 4.633801 4.165179 4.571216 4.836985 4.430857 5.315320 4.827851 4.711095 2.987341 4.265508 2.898077 3.806823 2.274473 4.916658 4.201418 4.620089 0.000000 2.077231 2.551064 4.335356 4.920225 4.996937 4.055675 4.710170 6.207006 4.900090 2.634277 5.134424 1.091187 5.657698 5.463269 2.201806 2.162393 3.123619 3.189773 2.880722 4.530987 5.483299 6.395610 5.912798 4.687806 5.719484 4.661918 4.049172 6.238645 7.011149 6.625719 5.067425 0.000000 2.521934 2.918078 2.785680 4.939810 4.130649 3.817858 5.307060 6.295337 3.636524 2.809067 3.115121 2.190404 3.584435 2.967493 1.090913 3.179663 3.166170 2.146543 4.528768 4.529969 4.949299 5.542487 4.748696 4.371313 6.166740 5.808361 4.644143 6.779559 7.020232 6.388196 4.224182 2.938453 0.000000 3.274133 3.233218 2.780762 6.115202 5.601704 4.933784 6.288758 7.443384 5.234643 3.594031 4.845813 2.197227 5.149235 4.697799 1.091681 3.179104 3.158107 2.145882 4.532120 4.517510 5.395770 6.266381 6.291573 5.400561 7.244902 6.538900 5.578410 7.720603 8.259338 7.596041 5.679901 2.381850 1.765073 0.000000 4.282033 6.071533 4.441482 5.075486 4.108028 5.133428 4.983284 6.381113 2.618323 5.104599 2.166597 4.716270 1.091782 3.487603 4.592454 4.365742 4.045036 4.139679 5.012377 4.342769 3.427585 2.989400 4.662628 6.035111 5.110254 5.955780 4.242423 7.205322 6.456683 6.733397 2.326424 5.795162 4.207607 5.641547 0.000000 4.114640 5.509041 2.990833 5.642815 4.512630 5.196137 5.785791 7.020149 3.184026 4.831208 2.148243 4.165952 1.096268 2.813108 3.495560 4.093653 3.478574 2.976969 5.192539 4.007475 3.458941 3.409470 5.015930 5.972551 6.197244 6.652071 4.998984 7.796518 7.337080 7.211188 3.393331 5.235235 3.024148 4.408916 1.771748 0.000000 5.214553 6.522610 4.682326 5.845751 4.549191 5.648579 6.160198 7.011279 3.227531 5.724675 2.155929 5.626193 1.096590 2.798837 5.076648 5.605303 5.131576 4.728359 6.507540 5.519172 4.653640 4.171683 4.749194 6.333536 6.335356 7.169994 5.573977 7.945145 7.131596 7.097113 3.460469 6.695271 4.402103 5.984233 1.776289 1.757910 0.000000 3.838551 3.787486 5.446092 3.968333 2.609227 3.016609 5.063196 4.853606 2.673086 3.348036 2.176342 4.641751 3.490832 1.090630 4.199739 5.602835 5.794100 5.039253 6.571148 6.977530 6.844753 6.939244 2.442564 3.150855 5.664142 5.825217 4.918504 5.665931 5.446571 4.517098 3.750953 5.345884 3.160132 4.785875 4.325988 3.779352 3.830414 0.000000 5.040186 5.412821 5.461928 5.215679 3.724394 4.580758 6.140179 6.105419 3.195978 4.890148 2.149365 5.678095 2.853960 1.096770 4.997719 6.329583 6.186118 5.381787 7.365436 7.092057 6.659691 6.504251 3.460857 4.839615 6.534264 7.054694 5.873218 7.044455 6.462887 5.801940 4.102015 6.552010 3.961563 5.657327 3.834192 3.252497 2.674750 1.773518 0.000000 4.013850 4.297230 3.955755 5.174231 3.847014 4.206350 5.928792 6.318255 3.247960 3.974830 2.145422 4.302894 2.744725 1.095963 3.374765 5.069699 4.864793 3.853453 6.294720 5.921316 5.796381 5.940219 3.985486 4.565825 6.554699 6.704275 5.466769 7.088515 6.878812 6.147523 4.123451 5.138618 2.326909 3.945814 3.764683 2.571174 3.048972 1.771947 1.755279 0.000000 3.330489 4.811451 5.500857 5.506386 5.963540 5.376807 4.539937 6.763719 5.644805 4.371702 6.188954 2.834900 6.378499 7.059207 4.195060 2.123199 3.275169 4.345126 1.095206 4.004139 4.915244 5.826021 7.036709 6.250819 5.248860 4.318954 3.730574 6.686010 7.277161 7.529314 5.267427 2.684790 4.978043 4.678764 6.036160 6.106605 7.468129 7.118183 8.091187 6.934683 0.000000 2.708379 4.723815 5.459635 4.299602 4.712074 4.507584 3.185999 5.615188 4.266611 3.879463 4.983699 2.891591 5.185170 6.088545 4.218919 2.121474 3.230275 4.317474 1.094436 3.921706 4.317798 4.939275 5.796880 5.520093 3.737593 3.274124 2.236169 5.726656 5.960667 6.443777 3.698943 3.269366 4.689326 5.027460 4.696615 5.170058 6.254095 6.210351 7.043847 6.188071 1.755613 0.000000 3.976160 5.917825 5.143309 6.021714 6.249971 6.095032 4.935457 7.375857 5.540755 5.255546 5.961613 3.527227 5.757543 7.063769 4.571473 2.152263 2.745798 4.158387 1.089860 2.846798 3.510121 4.353987 7.322227 7.100553 5.383201 5.019460 3.945158 7.498351 7.694510 8.180101 4.933039 3.858274 5.289902 5.268154 5.193546 5.495335 6.783087 7.371266 7.982540 6.957649 1.781920 1.774097 0.000000 5.044197 6.885078 3.989554 7.475750 7.294017 7.312036 6.634381 8.945744 6.259538 6.351092 6.211080 4.207352 5.541741 7.195789 4.545256 2.763607 2.147516 3.462694 2.900542 1.092664 2.098146 3.206817 8.281893 8.300343 7.072700 6.933315 5.557887 9.238478 9.276217 9.614524 5.761763 4.729876 5.310123 5.152329 5.062856 4.969273 6.411605 7.758697 7.991245 6.844836 3.585033 3.701778 2.233083 0.000000 5.451021 7.012846 2.738295 8.105047 7.630581 7.678283 7.548056 9.621373 6.502109 6.638221 6.090461 4.432332 5.254552 6.813153 4.153704 3.348785 2.130597 2.739327 4.131407 1.094959 2.092867 3.199380 8.510133 8.582761 8.071236 7.962309 6.473777 10.019220 10.029805 10.132055 6.232340 5.039890 4.860048 4.609962 5.047642 4.415452 5.977462 7.491730 7.516003 6.244303 4.785917 4.931005 3.783194 1.759093 0.000000 6.348743 8.370792 5.053675 7.616455 6.921908 7.787158 7.073458 8.955115 5.464615 7.481097 5.095311 6.280739 3.760923 6.279842 6.178625 5.269264 4.500244 5.062206 5.636830 3.733006 2.269667 1.065950 7.581220 8.776082 7.060076 7.886512 6.157153 9.658275 8.926821 9.478461 4.862358 7.275393 6.217426 7.119163 2.978711 3.707559 4.007518 7.192951 6.551435 6.261539 6.711028 5.650209 5.221369 4.232331 4.223438 0.000000 C19H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6614,-1.0602,-.3083;-1.7729,-1.5654,-2.1964;3.3142,.4985,-1.8433;-3.3124,-.144,.9187;-2.6985,1.05,.2558;-2.8856,-.2698,-.5514;-2.5757,-.8885,2.0149;-4.8173,-.1287,1.1275;-1.3569,1.5816,.6266;-1.7497,-1.0304,-1.0926;-.5729,2.3228,-.168;.5635,-1.6086,-.8715;.7714,2.8162,.2956;-.9353,2.6882,-1.5819;1.1834,-.6881,-1.9268;1.5626,-1.6517,.2655;2.6448,-.8931,-.003;2.4989,-.2524,-1.3159;1.2748,-2.4605,1.4767;3.8645,-.6654,.8516;3.7704,.578,1.6179;3.6668,1.6058,2.2359;-3.4063,1.8022,-.0814;-3.701,-.2555,-1.2636;-2.8288,-.4457,2.9835;-2.8892,-1.9365,2.034;-1.4957,-.8607,1.9012;-5.2116,-1.149,1.1661;-5.0576,.3629,2.0758;-5.3319,.4078,.3267;-.9968,1.3409,1.6231;.3522,-2.6107,-1.2481;.5611,.1847,-2.1292;1.3668,-1.1974,-2.8748;.975,2.5408,1.3322;1.5678,2.3982,-.3313;.8415,3.9067,.2046;-1.8549,2.2113,-1.9231;-1.0532,3.7743,-1.6787;-.1269,2.4035,-2.265;1.0499,-3.4932,1.1896;.3815,-2.0734,1.9767;2.1008,-2.4566,2.1877;4.0126,-1.5045,1.5356;4.7473,-.6182,.2055;3.5767,2.5164,2.7826; 0.4175918 0.2053704 0.1944059 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1074 RedAO= T EigKep= 1.07D-06 NBF= 1074 NBsUse= 1072 1.00D-06 EigRej= 8.21D-07 NBFU= 1072 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= 1192 1191 1192 1192 1192 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -964.391075439769 -964.447165820498 -0.056090380729 -964.447222043863 -0.000056223365 -964.447377037839 -0.000154993975 -964.447397889511 -0.000020851672 -964.447401525540 -0.000003636029 -964.447401644236 -0.000000118696 -964.447401670867 -0.000000026631 -964.447401671603 -0.000000000736 -964.447401671734 -0.000000000131 -964.447401671921 -0.000000000187 -964.447401671599 0.000000000322 -964.447401672 12 9.598743682213e+02 -6.017960718583e+03 2.206990726796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546817402 LenY= 7545361760 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. PT13667.800S 2024-10-11T06:43:37.000 -19.17320 -19.12275 -19.11650 -10.30873 -10.26687 -10.24439 -10.21162 -10.20150 -10.19560 -10.19295 -10.18556 -10.18473 -10.18313 -10.17672 -10.17286 -10.16819 -10.16633 -10.15654 -10.15483 -10.15328 -10.15264 -10.15185 -1.11298 -1.04924 -1.02234 -0.88296 -0.87211 -0.80495 -0.80353 -0.76145 -0.74572 -0.73256 -0.70835 -0.69377 -0.68568 -0.68227 -0.67484 -0.63578 -0.58608 -0.56146 -0.55583 -0.54415 -0.52450 -0.51514 -0.49929 -0.49452 -0.48009 -0.47243 -0.46890 -0.46432 -0.46357 -0.44935 -0.44087 -0.43434 -0.42830 -0.42163 -0.41980 -0.41440 -0.40782 -0.40541 -0.39611 -0.39369 -0.38692 -0.38406 -0.37969 -0.37710 -0.36429 -0.36393 -0.35899 -0.35316 -0.34236 -0.32740 -0.32046 -0.31057 -0.29582 -0.28857 -0.28372 -0.27816 -0.27129 -0.26589 -0.23069 -0.06455 -0.02090 0.00117 0.01012 0.01262 0.01456 0.01693 0.02310 0.02452 0.03184 0.03416 0.03497 0.04038 0.04307 0.04750 0.05031 0.05422 0.05590 0.05768 0.06102 0.06394 0.06552 0.07302 0.07862 0.08175 0.08493 0.08765 0.09060 0.09223 0.09750 0.09776 0.10195 0.10631 0.10741 0.11251 0.11377 0.11581 0.12208 0.12367 0.12942 0.13307 0.13654 0.13780 0.13989 0.14398 0.14525 0.15253 0.15414 0.15537 0.15751 0.16185 0.16377 0.16450 0.16916 0.17171 0.17377 0.17551 0.17784 0.18112 0.18522 0.18757 0.18958 0.19124 0.19234 0.19479 0.19876 0.20038 0.20341 0.20502 0.20735 0.20832 0.21078 0.21301 0.21526 0.21863 0.22085 0.22396 0.22736 0.22902 0.23071 0.23295 0.23560 0.23789 0.24142 0.24397 0.24613 0.25052 0.25234 0.25676 0.25787 0.25926 0.25944 0.26391 0.26897 0.27241 0.27438 0.27693 0.27909 0.28239 0.28785 0.28990 0.29180 0.29410 0.29923 0.30256 0.30523 0.30769 0.31125 0.31454 0.31964 0.32180 0.32351 0.32662 0.32996 0.33209 0.33578 0.34108 0.34298 0.34699 0.35214 0.35369 0.35541 0.36085 0.36443 0.36937 0.37452 0.37769 0.37988 0.38270 0.38509 0.38841 0.38917 0.39558 0.39892 0.40301 0.40433 0.40854 0.41034 0.41320 0.41522 0.42142 0.42362 0.42891 0.43158 0.43611 0.43921 0.44393 0.44540 0.44892 0.45256 0.45484 0.46090 0.46546 0.46668 0.47141 0.47737 0.48603 0.49060 0.49236 0.49789 0.50267 0.50544 0.50807 0.51077 0.51437 0.52013 0.52285 0.52298 0.53118 0.53270 0.53708 0.54484 0.54794 0.55371 0.55722 0.55999 0.56509 0.56615 0.57042 0.57267 0.57594 0.57836 0.58545 0.58669 0.59118 0.59818 0.60008 0.60164 0.60454 0.60715 0.60957 0.61175 0.61750 0.62043 0.62294 0.62561 0.62799 0.63243 0.63886 0.64004 0.64240 0.64673 0.64849 0.65191 0.65930 0.65956 0.66423 0.66762 0.67115 0.67347 0.67555 0.68600 0.68934 0.69070 0.69256 0.69726 0.70127 0.70669 0.70749 0.71170 0.71824 0.71886 0.72933 0.73089 0.73419 0.73701 0.74101 0.74609 0.74890 0.75693 0.76189 0.76883 0.77341 0.77815 0.78046 0.78678 0.79199 0.79716 0.80162 0.80327 0.80438 0.81235 0.81737 0.81898 0.82671 0.83012 0.83251 0.84449 0.84786 0.84864 0.85389 0.86086 0.86702 0.86913 0.87352 0.88280 0.88989 0.89138 0.89724 0.89901 0.90456 0.90525 0.91557 0.91894 0.92862 0.93341 0.93713 0.94819 0.95158 0.95748 0.95929 0.96254 0.97445 0.98331 0.98831 0.98914 0.99848 1.00382 1.00641 1.01559 1.02411 1.02456 1.03007 1.03221 1.03864 1.04154 1.04699 1.04995 1.05761 1.06427 1.07136 1.07907 1.08143 1.08748 1.09176 1.09769 1.10035 1.10602 1.10866 1.11269 1.11882 1.12267 1.12983 1.13300 1.13733 1.14097 1.14473 1.14737 1.15190 1.15751 1.16258 1.16747 1.17411 1.17640 1.17888 1.18353 1.18668 1.18777 1.19504 1.19787 1.20270 1.21346 1.22002 1.22133 1.22471 1.23054 1.23470 1.23811 1.24366 1.24988 1.25631 1.25849 1.26544 1.26993 1.27239 1.27402 1.28135 1.28725 1.28839 1.29685 1.30099 1.30862 1.31329 1.31613 1.31937 1.32034 1.32512 1.32879 1.33864 1.34195 1.34440 1.35230 1.35917 1.36108 1.36327 1.36680 1.37456 1.37506 1.38951 1.39140 1.39303 1.39596 1.40398 1.41046 1.41477 1.41669 1.42183 1.42888 1.43227 1.43818 1.44009 1.44110 1.44845 1.45683 1.45815 1.46281 1.46609 1.46913 1.47245 1.48201 1.48504 1.48640 1.49369 1.50094 1.50181 1.50481 1.51007 1.51579 1.52368 1.52845 1.53418 1.54272 1.54471 1.55137 1.55846 1.56119 1.56578 1.56677 1.57463 1.57894 1.58780 1.59210 1.59526 1.60329 1.60675 1.60967 1.61767 1.62041 1.62584 1.63579 1.63901 1.64795 1.65524 1.66052 1.66882 1.67243 1.68094 1.68617 1.69352 1.69594 1.70354 1.70850 1.71576 1.72689 1.73115 1.74228 1.74770 1.75227 1.75741 1.76360 1.76825 1.77391 1.78382 1.79503 1.80214 1.80690 1.82037 1.82271 1.82818 1.84116 1.84572 1.84834 1.85993 1.86083 1.86588 1.87575 1.87731 1.88921 1.90335 1.90643 1.91435 1.91647 1.92912 1.93168 1.93902 1.95055 1.95219 1.96039 1.97630 1.98800 1.99524 2.00784 2.01691 2.02355 2.02953 2.04297 2.05068 2.06173 2.06725 2.07962 2.08675 2.09490 2.10482 2.10869 2.12591 2.13253 2.14609 2.14918 2.15608 2.16643 2.17280 2.18201 2.18641 2.18827 2.21232 2.21757 2.22293 2.23607 2.24020 2.24343 2.25282 2.25703 2.26045 2.28398 2.29333 2.31009 2.31509 2.32129 2.33204 2.33582 2.34830 2.35637 2.37082 2.37834 2.38785 2.40452 2.42280 2.43361 2.44145 2.45687 2.46412 2.47156 2.48365 2.49456 2.50764 2.51811 2.53316 2.54106 2.55626 2.56499 2.59068 2.60171 2.61246 2.63722 2.64518 2.66510 2.68028 2.69924 2.71304 2.72017 2.73577 2.75614 2.76410 2.77191 2.78803 2.79497 2.80255 2.81523 2.81957 2.83409 2.84063 2.85837 2.85994 2.86897 2.87232 2.88178 2.89472 2.90408 2.90947 2.91575 2.92658 2.93450 2.93693 2.94152 2.94581 2.95045 2.95572 2.95937 2.96321 2.96576 2.98094 2.98719 2.99146 3.00145 3.00700 3.01360 3.02238 3.02755 3.03286 3.04177 3.04599 3.05147 3.05340 3.05808 3.06984 3.07351 3.08121 3.09009 3.09599 3.10031 3.10397 3.11877 3.11954 3.12426 3.13120 3.13909 3.14775 3.15327 3.16505 3.17056 3.17216 3.17729 3.18857 3.18956 3.19294 3.20073 3.20758 3.20956 3.21817 3.21965 3.23279 3.24369 3.24843 3.25631 3.25896 3.26941 3.27601 3.28034 3.28636 3.28823 3.29156 3.29622 3.30355 3.30882 3.31404 3.31894 3.32235 3.32727 3.33725 3.34170 3.35711 3.36179 3.36588 3.36752 3.37385 3.38155 3.38814 3.39380 3.39872 3.40611 3.41652 3.42559 3.43366 3.43839 3.44631 3.45559 3.45812 3.46357 3.47630 3.50147 3.50810 3.52333 3.52857 3.53218 3.55194 3.55997 3.56821 3.57490 3.58844 3.59865 3.60232 3.60444 3.61680 3.62199 3.64988 3.65501 3.65755 3.67637 3.68139 3.69001 3.69626 3.70756 3.70815 3.72549 3.73613 3.73861 3.74891 3.76373 3.77302 3.77391 3.78495 3.79364 3.79726 3.80709 3.81427 3.83229 3.84003 3.85292 3.85984 3.86417 3.87955 3.89208 3.90483 3.90963 3.91670 3.93262 3.93542 3.94825 3.95516 3.96765 3.98513 3.99103 4.00087 4.00760 4.01263 4.02495 4.03242 4.04369 4.06061 4.06409 4.07780 4.09042 4.10965 4.11392 4.12748 4.14334 4.14546 4.14867 4.15870 4.16984 4.20206 4.20864 4.23124 4.24944 4.25811 4.27495 4.28834 4.29989 4.30625 4.32494 4.33485 4.34560 4.35420 4.35798 4.36424 4.37434 4.37548 4.38009 4.38686 4.39633 4.39986 4.40513 4.40887 4.41350 4.41937 4.42404 4.42532 4.43913 4.44087 4.45031 4.45838 4.47453 4.48118 4.48990 4.49309 4.49929 4.50353 4.51606 4.52486 4.53851 4.54236 4.55032 4.55419 4.56506 4.57807 4.58205 4.58582 4.58952 4.60035 4.60682 4.61476 4.61979 4.62245 4.62886 4.63946 4.64693 4.65565 4.66576 4.67080 4.68588 4.69935 4.70692 4.71777 4.73243 4.74276 4.75411 4.75676 4.76833 4.80450 4.81132 4.82717 4.83442 4.85313 4.85406 4.86663 4.88308 4.88755 4.90498 4.93887 4.99262 5.00432 5.02339 5.03663 5.06652 5.07923 5.10656 5.10786 5.12012 5.15587 5.19381 5.22163 5.26264 5.34620 5.37504 5.38908 5.42779 5.43812 5.46250 5.48787 5.52097 5.53283 5.54844 5.55208 5.56100 5.56455 5.58711 5.60537 5.60957 5.63216 5.65248 5.67999 5.68814 5.71082 5.72431 5.75441 5.76375 5.77258 5.77759 5.79649 5.79902 5.81129 5.81768 5.82290 5.83066 5.83294 5.83657 5.83901 5.85725 5.86632 5.88008 5.89045 5.90888 5.92825 5.95542 6.01144 6.02743 6.04472 6.11943 6.13695 6.16494 6.30443 6.32308 6.39162 6.45909 6.64187 6.64496 6.72900 6.93298 7.02997 7.04997 7.12812 7.14184 7.14772 7.16451 7.18014 7.19301 7.22048 7.23224 7.23803 7.25396 7.27917 7.28920 7.29632 7.31005 7.31838 7.32535 7.32844 7.34998 7.36821 7.37159 7.37639 7.39949 7.40567 7.41047 7.41805 7.42967 7.44640 7.45471 7.45975 7.47755 7.49201 7.50392 7.51825 7.56249 7.57888 7.59586 7.61121 7.62651 7.63596 7.65018 7.65712 7.67063 7.68597 7.70031 7.71897 7.72039 7.72481 7.74475 7.78513 7.79305 7.81223 7.83343 7.85110 7.88550 7.89264 7.93233 7.94253 7.95303 7.99690 8.03195 8.04685 8.04875 8.06692 8.07946 8.08260 8.09323 8.11173 8.12347 8.12716 8.13207 8.14695 8.15428 8.18483 8.20686 8.25883 8.28111 8.29107 8.32567 8.39829 8.41086 8.42611 8.46008 8.50353 8.52683 8.55010 8.62507 8.64419 8.66424 8.72504 8.75603 8.77068 8.91896 9.04602 9.32929 14.40719 14.42780 14.45181 14.46084 14.52548 14.54050 14.62152 14.66947 14.68445 14.79788 14.80404 14.99171 15.06488 15.10765 15.25352 24.01462 24.24190 24.25401 24.34407 24.45944 24.46322 24.46853 24.52883 24.54308 24.56768 24.63932 24.65794 24.72115 24.77604 25.12060 25.15255 25.67622 25.75542 27.03584 50.28537 50.41939 50.49727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.126635 -0.830962 -0.890889 0.085470 0.123515 -0.229316 -0.565577 -0.287562 -0.854957 0.483402 0.598521 0.297213 -0.583130 -0.662352 -0.134522 -0.045598 0.542551 -0.103237 -0.535738 -0.473428 0.087775 -0.149551 0.148790 0.155796 0.151817 0.154232 0.220188 0.156566 0.158836 0.157853 0.159873 0.164092 0.262279 0.173034 0.147795 0.195583 0.162844 0.161686 0.162658 0.166249 0.185270 0.219814 0.156810 0.181440 0.188368 0.263131 -0.00000 -2.7917 -2.4680 5.5721 6.7032 -140.4891 -123.9837 -142.3484 -17.3334 2.8570 -5.2153 -4.8821 11.6234 -6.7413 -17.3334 2.8570 -5.2153 -105.9712 -14.6073 25.1440 25.7143 -36.1189 45.7005 -4.6344 9.0399 18.0403 30.9392 -5505.0230 -1921.4108 -1702.6032 -205.5754 72.2500 8.0602 -8.8196 -38.6274 8.5238 -1215.1672 -1288.9616 -591.0093 -2.5533 35.6827 -44.0907 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HUMERA APULGAR 2024-10-11T00:00:00.000 0 Single Point Prallethrin_RS CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-964.4474017 RMSD=1.827e-09 Dipole=-1.0782215,2.3822629,0.3426084 Quadrupole=-3.0835941,-1.934609,5.018203,5.7830611,11.9951846,6.7498824 PG=C01 [X(C19H24O3)] 0 -0.6622112644 0.0178132976 1.0792363487 0 -1.7623851127 -1.6480862598 2.1137978245 0 3.2801685418 -1.9135196887 -0.0692902824 0 -3.3321283595 0.9553582841 -0.089055075 0 -2.7433662981 -0.0178211864 -1.062793313 0 -2.9024892415 -0.4236567722 0.4333848808 0 -2.5802294817 2.2115519757 0.3048205416 0 -4.8370784633 1.1600420849 -0.1315148967 0 -1.413279399 0.1823001665 -1.703816746 0 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