Gaussian 16 GINC-BERON203 GRUFOR coments ES64L-G16RevC.01 7-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 47 47 82 83 543 (6D, 7F) 6-31+G(d,p) 135 135 C1[X(C16H25BNO4)] C1[X(C16H25BNO4)] UM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 280.9865 0 2 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:1.0846,-.4614,1.4317;.1006,-.2081,.2939;1.3451,-1.5302,1.4149;2.292,.2823,1.1226;.5611,-.096,2.821;.3873,.992,2.8401;-.7616,-.796,3.1024;-1.0971,-.5801,4.1226;-1.5561,-.4666,2.4234;-.6544,-1.8881,3.0206;1.5862,-.4552,3.8894;2.5565,.0208,3.7138;1.2307,-.1424,4.8774;1.7426,-1.5426,3.9188;-.8959,1.8854,-.5451;-.6644,.9163,.4273;-2.1373,2.7936,-.3352;-2.4377,3.8174,-1.2461;-2.9978,2.6002,.7563;-3.5563,4.6259,-1.0725;-1.783,3.9782,-2.1009;-4.118,3.4066,.9365;-2.7844,1.8039,1.4691;-4.3969,4.4209,.0214;-3.7756,5.4154,-1.7875;-4.7753,3.2455,1.7878;-5.2718,5.0521,.1597;-.1125,2.0554,-1.639;.6825,1.5179,-1.7256;3.2187,-.1875,.2339;3.1512,-1.2885,-.2899;4.1749,.7266,.0484;5.285,.502,-.8926;6.0676,1.7982,-.7941;6.3973,1.9733,.236;6.9528,1.7441,-1.4372;5.4551,2.6478,-1.117;4.7405,.3135,-2.2977;4.2213,-.6418,-2.41;4.0502,1.1277,-2.5499;5.5736,.3429,-3.0098;6.1296,-.6695,-.427;6.4988,-.4945,.5903;5.5673,-1.6066,-.4482;6.9965,-.7693,-1.0909;2.3561,1.2554,1.401;.5794,-.3193,-.6942; /NFS_R1/Quicomp/gaussian/g16/g16 Output=S-N-Boc-valinol_H4_radical.log chk=S-N-Boc-valinol_H4_radical Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 1 14 12 1 12 1 1 1 12 1 1 1 11 16 12 12 12 12 1 12 1 12 1 1 1 16 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 0 1 0 1 1 1 0 1 1 1 3 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/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 1 1 2 2 4 4 5 5 5 7 7 7 11 11 11 15 15 15 17 17 18 18 19 19 20 20 22 22 24 28 30 30 32 33 33 33 34 34 34 38 38 38 42 42 42 2 3 4 5 16 47 30 46 6 7 11 8 9 10 12 13 14 16 17 28 18 19 20 21 22 23 24 25 24 26 27 29 31 32 33 34 38 42 35 36 37 39 40 41 43 44 45 1.5254 1.1003 1.4514 1.5289 1.3665 1.1036 1.3672 1.0142 1.102 1.5227 1.5237 1.0954 1.0958 1.1004 1.0949 1.0956 1.099 1.3923 1.5523 1.3562 1.4029 1.4033 1.3911 1.0887 1.3919 1.0899 1.3947 1.0875 1.3943 1.0875 1.0876 0.9636 1.2211 1.3358 1.4725 1.5173 1.5187 1.5175 1.0957 1.0955 1.096 1.093 1.0968 1.0963 1.0963 1.093 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 16 1 1 30 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 12 12 13 16 16 17 2 15 15 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 15 4 4 31 30 32 32 32 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 30 30 30 32 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 3 4 5 4 5 5 16 47 47 30 46 46 6 7 11 7 11 11 8 9 10 9 10 10 12 13 14 13 14 14 17 28 28 15 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 31 32 32 33 34 38 42 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 107.6164 107.0155 114.6605 107.3077 109.0959 110.8499 115.148 111.7954 114.4039 121.7538 119.066 117.7245 107.8017 110.8229 110.5172 108.2792 109.0687 110.2722 110.3388 112.1516 110.9668 107.2065 107.1377 108.841 112.4121 110.2872 110.3487 107.9444 107.9594 107.7315 116.4746 123.6785 119.8445 126.7059 120.6895 120.9918 118.3118 121.0197 119.2644 119.7158 120.9563 119.297 119.7464 119.8063 120.1348 120.0589 119.8276 120.1341 120.0382 120.0776 119.9504 119.972 118.6269 123.4468 109.8974 126.6554 121.6029 102.538 109.8755 109.9565 110.5477 110.6398 112.8039 110.6563 109.6625 110.7822 108.4578 108.7393 108.48 111.9515 110.2532 108.9794 109.0335 108.5208 108.0058 110.4185 111.6843 108.9392 109.1516 108.0732 108.4844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 4 4 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 47 1 1 46 46 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 7 7 7 17 28 16 16 28 28 16 17 15 15 19 19 15 15 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 4 31 30 30 30 32 32 32 38 38 38 42 42 42 32 32 32 34 34 34 42 42 42 32 32 32 34 34 34 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 30 30 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 16 16 30 30 30 30 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 17 17 17 17 28 28 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 32 32 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 16 47 16 47 16 47 30 46 30 46 30 46 6 7 11 6 7 11 6 7 11 15 15 31 32 31 32 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 2 2 18 19 18 19 29 29 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 33 33 34 38 42 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 158.8747 -68.3368 -86.0629 46.7256 37.3089 170.0974 -79.7566 86.1606 35.5125 -158.5703 154.5484 -39.5343 -63.9265 54.4042 176.9604 175.3195 -66.3497 56.2065 57.3668 175.6975 -61.7462 132.4501 0.8899 -5.1229 175.0972 -171.2208 8.9992 176.3789 -64.1796 57.7856 -65.5805 53.8609 175.8261 53.6804 173.1219 -64.9129 56.4205 176.9354 -64.1563 -61.9219 58.5929 177.5012 179.2981 -60.1871 58.7212 160.3383 -19.0957 178.6544 -2.3179 -1.8885 177.1392 -4.1756 176.4085 179.3052 -0.682 0.2519 -179.7353 -179.3647 0.4305 -0.3145 179.4807 -0.0352 -179.9969 179.952 -0.0097 0.16 -179.9357 -179.6343 0.2701 -0.1262 179.9632 179.8355 -0.0751 0.0644 179.975 -179.84 0.0706 -178.1615 2.0674 178.3223 60.7587 -63.9724 58.6707 178.2756 -62.0132 175.7553 -64.6399 55.0714 -58.5484 61.0565 -179.2323 -70.8419 50.7254 169.1062 176.6988 -61.7339 56.6469 52.2301 173.7974 -67.8218 -56.7777 64.8736 -175.314 55.7772 177.4284 -62.7591 -179.8045 -58.1533 61.6591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 543 A 879 543 1804.0736286526 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 543 RedAO= T EigKep= 2.25D-06 NBF= 543 NBsUse= 543 1.00D-06 EigRej= -1.00D+00 NBFU= 543 Berny optimization. local minimum Step number 47 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00210 0.00332 0.00406 0.00475 0.00489 0.00536 0.00551 0.00559 0.00649 0.00846 0.01396 0.01621 0.01844 0.02073 0.02127 0.02134 0.02163 0.02166 0.02173 0.02181 0.02188 0.02909 0.03403 0.03756 0.04096 0.04402 0.04598 0.04740 0.04850 0.05099 0.05342 0.05458 0.05527 0.05607 0.05677 0.05690 0.05715 0.05810 0.05861 0.05911 0.06030 0.06561 0.06831 0.08020 0.08310 0.09663 0.13877 0.15874 0.15958 0.15971 0.15988 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16004 0.16005 0.16008 0.16009 0.16016 0.16032 0.16047 0.16076 0.16157 0.16202 0.16428 0.16836 0.16972 0.17926 0.19310 0.20640 0.21247 0.22006 0.22055 0.23256 0.23653 0.24600 0.24914 0.25162 0.25608 0.27048 0.28721 0.29841 0.30156 0.30257 0.30492 0.30816 0.30962 0.32496 0.33029 0.33505 0.33654 0.33712 0.33796 0.33899 0.34077 0.34100 0.34126 0.34132 0.34146 0.34173 0.34185 0.34199 0.34224 0.34290 0.34470 0.34591 0.34946 0.35011 0.35082 0.35097 0.35112 0.35155 0.35455 0.40782 0.41772 0.42546 0.45143 0.45546 0.45709 0.46114 0.46647 0.47298 0.49815 0.54193 0.56202 0.56317 0.61778 0.62489 0.71098 0.93495 -2.21203962e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.80709 2.08631 2.77054 2.91419 2.58034 2.05543 2.55573 1.91195 2.08427 2.87754 2.88115 2.07082 2.07129 2.07772 2.07043 2.07109 2.07704 2.61444 2.94806 2.56721 2.65057 2.65025 2.63082 2.05778 2.63097 2.05777 2.63490 2.05562 2.63483 2.05560 2.05572 1.84443 2.32458 2.52888 2.77939 2.86833 2.86927 2.86897 2.07091 2.07031 2.07096 2.06577 2.07280 2.07190 2.07196 2.06519 2.07197 1.85920 1.94028 1.98709 1.89943 1.88011 1.89497 2.06530 2.14993 2.04731 2.14644 2.08963 2.04709 1.87003 1.92438 1.94216 1.89500 1.90946 1.92150 1.92726 1.95744 1.92906 1.88510 1.87918 1.88325 1.97891 1.92771 1.92089 1.87492 1.87853 1.87937 2.05691 2.13290 2.09335 2.11008 2.10538 2.11761 2.06020 2.11494 2.07976 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0.00004 -0.00005 -0.00011 0.00002 -0.00004 0.00215 0.00187 -0.00096 -0.00092 -0.00095 -0.00003 -0.00009 -0.00008 -0.00011 -0.00017 -0.00016 0.00002 -0.00003 -0.00002 -0.00002 0.00022 0.00009 0.00005 0.00029 0.00017 -0.00007 0.00017 0.00004 -0.00019 -0.00008 -0.00017 -0.00024 -0.00013 -0.00022 -0.00014 -0.00003 -0.00012 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00002 -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 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00010 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00082 0.00003 0.00086 0.00001 0.00084 -0.00018 -0.00004 -0.00016 -0.00001 -0.00017 -0.00002 0.00013 0.00015 0.00015 0.00013 0.00015 0.00016 0.00012 0.00014 0.00014 -0.00020 -0.00098 0.00006 0.00012 -0.00008 -0.00002 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00010 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006 -0.00009 -0.00009 -0.00008 0.00030 0.00007 -0.00012 -0.00007 0.00011 0.00016 0.00006 -0.00017 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00008 -0.00008 -0.00009 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 2.80710 2.08631 2.77052 2.91417 2.58037 2.05543 2.55574 1.91194 2.08427 2.87754 2.88115 2.07082 2.07128 2.07772 2.07043 2.07109 2.07703 2.61443 2.94806 2.56722 2.65057 2.65026 2.63083 2.05778 2.63096 2.05777 2.63490 2.05562 2.63483 2.05560 2.05572 1.84443 2.32457 2.52890 2.77939 2.86833 2.86926 2.86897 2.07091 2.07031 2.07096 2.06578 2.07280 2.07190 2.07197 2.06519 2.07197 1.85921 1.94028 1.98708 1.89945 1.88009 1.89496 2.06530 2.14983 2.04725 2.14643 2.08963 2.04710 1.87002 1.92441 1.94213 1.89501 1.90946 1.92150 1.92726 1.95745 1.92906 1.88509 1.87918 1.88326 1.97889 1.92771 1.92090 1.87492 1.87853 1.87937 2.05693 2.13290 2.09333 2.11013 2.10536 2.11762 2.06020 2.11494 2.07976 2.08849 2.11456 2.08142 2.08720 2.09166 2.09635 2.09517 2.09206 2.09616 2.09496 2.09294 2.09515 2.09509 2.00446 2.16109 1.93078 2.19128 2.12779 1.78867 1.92255 1.92025 1.92798 1.92892 1.96744 1.93163 1.91490 1.93240 1.89313 1.89745 1.89343 1.95369 1.92592 1.90148 1.90264 1.89276 1.88585 1.92561 1.94998 1.90242 1.90423 1.88551 1.89473 -3.10505 0.26045 -1.03822 2.32728 1.10860 -1.80910 -1.01718 2.13261 1.02525 -2.10815 3.06714 -0.06626 -1.21572 0.84350 2.98087 3.00991 -1.21406 0.92332 0.95565 3.01487 -1.13094 2.04040 -1.31188 0.06854 -3.08221 -3.08106 0.05137 3.07694 -1.10284 0.99948 -1.16247 0.94093 3.04326 0.92748 3.03089 -1.14997 1.01932 3.12462 -1.08572 -1.04366 1.06165 3.13449 -3.12482 -1.01951 1.05333 2.98356 -0.16570 3.07926 -0.06211 -0.05485 3.08697 -0.13103 3.00275 -3.14064 -0.00016 0.00074 3.14122 3.14025 -0.00123 -0.00112 3.14058 -0.00020 3.14113 -3.14067 0.00067 0.00096 -3.14153 -3.14074 -0.00004 0.00002 -3.14155 -3.14132 0.00029 -0.00039 3.14118 -3.14109 0.00048 -3.08316 0.04908 3.11567 1.06382 -1.11560 1.04532 3.13384 -1.05997 3.09329 -1.10137 0.98800 -1.00043 1.08810 -3.10572 -1.21338 0.90891 2.97663 3.10626 -1.05464 1.01308 0.93875 3.06104 -1.15443 -0.93336 1.18822 -3.00105 1.02943 -3.13218 -1.03826 -3.08676 -0.96518 1.12873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001085 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.105996e-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 1 1 2 2 4 4 5 5 5 7 7 7 11 11 11 15 15 15 17 17 18 18 19 19 20 20 22 22 24 28 30 30 32 33 33 33 34 34 34 38 38 38 42 42 42 2 3 4 5 16 47 30 46 6 7 11 8 9 10 12 13 14 16 17 28 18 19 20 21 22 23 24 25 24 26 27 29 31 32 33 34 38 42 35 36 37 39 40 41 43 44 45 1.4854 1.104 1.4661 1.5421 1.3655 1.0877 1.3524 1.0118 1.1029 1.5227 1.5246 1.0958 1.0961 1.0995 1.0956 1.096 1.0991 1.3835 1.56 1.3585 1.4026 1.4025 1.3922 1.0889 1.3922 1.0889 1.3943 1.0878 1.3943 1.0878 1.0878 0.976 1.2301 1.3382 1.4708 1.5179 1.5184 1.5182 1.0959 1.0956 1.0959 1.0932 1.0969 1.0964 1.0964 1.0929 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 16 1 1 30 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 12 12 13 16 16 17 2 15 15 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 15 4 4 31 30 32 32 32 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 30 30 30 32 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 3 4 5 4 5 5 16 47 47 30 46 46 6 7 11 7 11 11 8 9 10 9 10 10 12 13 14 13 14 14 17 28 28 15 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 31 32 32 33 34 38 42 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 106.5244 111.1699 113.852 108.8294 107.7222 108.5738 118.3328 123.1817 117.3022 122.9819 119.7267 117.2899 107.1446 110.2591 111.2777 108.5756 109.404 110.0937 110.4241 112.153 110.5268 108.0083 107.6689 107.9025 113.383 110.4498 110.059 107.4248 107.6319 107.6799 117.8525 122.2061 119.94 120.8989 120.6292 121.3299 118.0409 121.1769 119.1615 119.6616 121.1555 119.257 119.5876 119.8436 120.112 120.0444 119.8664 120.101 120.0326 119.9168 120.043 120.0402 114.8476 123.8206 110.6255 125.5516 121.9153 102.482 110.1542 110.0228 110.4649 110.5184 112.7269 110.6743 109.7159 110.7182 108.4685 108.7161 108.4857 111.9382 110.3471 108.9468 109.0133 108.4473 108.0509 110.3299 111.7264 109.0 109.1049 108.0313 108.559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 4 4 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 47 1 1 46 46 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 7 7 7 17 28 16 16 28 28 16 17 15 15 19 19 15 15 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 4 31 30 30 30 32 32 32 38 38 38 42 42 42 32 32 32 34 34 34 42 42 42 32 32 32 34 34 34 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 30 30 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 16 16 30 30 30 30 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 17 17 17 17 28 28 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 32 32 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 16 47 16 47 16 47 30 46 30 46 30 46 6 7 11 6 7 11 6 7 11 15 15 31 32 31 32 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 2 2 18 19 18 19 29 29 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 33 33 34 38 42 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 -177.9058 14.8752 -59.487 133.294 63.5173 -103.7017 -58.2695 122.1918 58.7512 -120.7875 175.7436 -3.7952 -69.6629 48.3206 170.7828 172.4476 -69.569 52.8932 54.7481 172.7316 -64.8062 116.9174 -75.1091 3.9237 -176.6045 -176.527 2.9447 176.2987 -63.1842 57.2693 -66.6021 53.915 174.3686 53.1431 173.6602 -65.8863 58.4083 179.0336 -62.2019 -59.7931 60.8322 179.5967 -179.0342 -58.4089 60.3556 170.928 -9.4977 176.4355 -3.5548 -3.1488 176.8609 -7.5109 172.0547 -179.9463 -0.0105 0.0444 179.9802 179.925 -0.069 -0.0657 179.9404 -0.013 179.9724 -179.9485 0.0369 0.0554 -179.9973 -179.9507 -0.0034 0.0013 -179.9963 -179.9842 0.0182 -0.0222 179.9754 -179.9695 0.0281 -176.6531 2.8075 178.5194 60.9579 -63.9154 59.892 179.5553 -60.7323 177.2321 -63.1045 56.6078 -57.32 62.3433 -177.9443 -69.5199 52.0784 170.5499 177.9786 -60.4231 58.0484 53.7896 175.3879 -66.1406 -53.4776 68.0811 -171.9474 58.9803 -179.4609 -59.4894 -176.8601 -55.3013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:1.0846,-.4614,1.4317;.1006,-.2081,.2939;1.3451,-1.5302,1.4149;2.292,.2823,1.1226;.5611,-.096,2.821;.3873,.992,2.8401;-.7616,-.796,3.1024;-1.0971,-.5801,4.1225;-1.5561,-.4666,2.4234;-.6544,-1.8881,3.0206;1.5862,-.4552,3.8894;2.5565,.0208,3.7138;1.2307,-.1424,4.8774;1.7426,-1.5426,3.9188;-.8959,1.8854,-.5451;-.6644,.9163,.4273;-2.1373,2.7936,-.3352;-2.4377,3.8174,-1.2461;-2.9978,2.6002,.7563;-3.5563,4.6259,-1.0725;-1.783,3.9782,-2.1009;-4.118,3.4066,.9365;-2.7844,1.8039,1.4691;-4.3969,4.4209,.0214;-3.7756,5.4154,-1.7875;-4.7753,3.2455,1.7878;-5.2718,5.0521,.1597;-.1125,2.0554,-1.639;.6825,1.5179,-1.7256;3.2187,-.1875,.2339;3.1512,-1.2884,-.2899;4.1749,.7266,.0484;5.285,.502,-.8926;6.0676,1.7982,-.7941;6.3973,1.9733,.236;6.9528,1.7441,-1.4372;5.4551,2.6478,-1.117;4.7405,.3135,-2.2977;4.2213,-.6418,-2.41;4.0502,1.1277,-2.5499;5.5736,.3429,-3.0098;6.1296,-.6696,-.427;6.4988,-.4945,.5903;5.5673,-1.6066,-.4482;6.9965,-.7693,-1.0909;2.3561,1.2554,1.401;.5794,-.3193,-.6942; 0.000000 1.525408 0.000000 1.100280 2.133865 0.000000 1.451355 2.393536 2.065723 0.000000 1.528915 2.571117 2.156127 2.454300 0.000000 2.140583 2.829386 3.051304 2.661085 1.101971 0.000000 2.512258 2.996107 2.797350 3.795599 1.522716 2.141401 0.000000 3.466156 4.028808 3.768114 4.607510 2.162861 2.513858 1.095375 0.000000 2.820688 2.710340 3.250431 4.130387 2.185821 2.465310 1.095818 1.763751 0.000000 2.753899 3.290506 2.589283 4.122371 2.174578 3.068002 1.100430 1.766684 1.786230 0.000000 2.508397 3.898177 2.708750 2.949130 1.523653 2.152425 2.499583 2.696341 3.467518 2.797921 0.000000 2.758082 4.216544 3.026270 2.617794 2.189150 2.532193 3.471404 3.725156 4.337737 3.799205 1.094889 0.000000 3.463472 4.721175 3.732031 3.924933 2.163171 2.479677 2.747184 2.485978 3.727412 3.169931 1.095558 1.771484 0.000000 2.790626 4.197238 2.535308 3.383901 2.166531 3.069976 2.737725 3.005335 3.778317 2.582951 1.098996 1.774435 1.772406 0.000000 3.652080 2.465732 4.531062 3.938760 4.168867 3.728861 4.529031 5.282607 3.844373 5.197325 5.595054 5.790876 6.167496 6.216079 0.000000 2.442463 1.366454 3.316445 3.102465 2.873370 2.633136 3.177648 4.010134 2.586806 3.819686 4.351160 4.687967 4.951315 4.902075 1.392264 0.000000 4.908901 3.796588 5.821119 5.296241 5.058919 4.438688 5.156995 5.686400 4.309979 5.948013 6.501304 6.790776 6.865489 7.207840 1.552349 2.505032 0.000000 6.155094 5.001920 7.070200 6.362200 6.391309 5.714958 6.557586 7.068051 5.709140 7.344241 7.798786 7.997322 8.163020 8.537043 2.569238 3.789648 1.402910 0.000000 5.147374 4.207206 6.029543 5.786948 4.919201 4.288097 4.694575 5.005876 3.776612 5.546530 6.337657 6.800798 6.510482 7.045310 2.573390 2.896339 1.403279 2.409296 0.000000 7.327305 6.213510 8.252825 7.608392 7.376229 6.638206 7.391687 7.754907 6.492701 8.222372 8.768363 9.026742 9.002995 9.541612 3.855640 4.937004 2.431996 1.391065 2.785645 0.000000 6.357091 5.177680 7.244930 6.376221 6.805826 6.167774 7.135174 7.744677 6.346377 7.868784 8.178707 8.264591 8.646329 8.896434 2.754501 4.125370 2.155608 1.088689 3.396795 2.149817 0.000000 6.501767 5.592441 7.378785 7.133259 6.141107 5.454492 5.798084 5.930427 4.875982 6.661366 7.494754 7.982835 7.532250 8.230147 3.858847 4.288163 2.432320 2.784946 1.391946 2.416301 3.873632 0.000000 4.483486 3.708431 5.307742 5.310806 4.077911 3.549406 3.676753 3.945991 2.752129 4.535963 5.483038 6.061595 5.614756 6.139526 2.762239 2.523433 2.157273 3.398060 1.089882 3.875512 4.298340 2.151922 0.000000 7.474757 6.459811 8.386195 7.942381 7.267863 6.526181 7.065669 7.260714 6.142214 7.924982 8.633427 9.019120 8.722099 9.404624 4.359589 5.136014 2.807302 2.410180 2.410879 1.394694 3.395937 1.394321 3.397769 0.000000 8.277763 7.140095 9.204287 8.463616 8.391723 7.636181 8.460311 8.834551 7.566722 9.284487 9.769402 9.973059 10.018686 10.555895 4.721943 5.901458 3.415726 2.153293 3.873146 1.087503 2.476697 3.401948 4.963009 2.155752 0.000000 6.943078 6.159053 7.772186 7.692190 6.380507 5.730485 5.845692 5.797931 4.954521 6.697512 7.653889 8.237966 7.556246 8.363699 4.726695 4.916926 3.416184 3.872411 2.154048 3.401835 4.961096 1.087466 2.478650 2.155167 4.300061 0.000000 8.509950 7.519961 9.417292 8.993778 8.222378 7.462827 7.949887 8.053146 7.027500 8.813136 9.553705 9.961281 9.566713 10.335494 5.447224 6.197131 3.894941 3.395956 3.396820 2.154711 4.293603 2.154605 4.295621 1.087639 2.482417 2.482041 0.000000 4.146931 2.984157 4.930326 4.068445 4.997441 4.630731 5.570740 6.411805 4.994722 6.128418 6.305016 6.317961 7.007061 6.875834 1.356243 2.423217 2.518856 2.943719 3.789362 4.334511 2.588625 4.950049 4.106447 5.167989 4.972871 5.907707 6.231629 0.000000 3.748036 2.719534 4.426345 3.497019 4.826052 4.605368 5.545167 6.462902 5.114965 5.992863 6.019824 5.944768 6.830555 6.507649 2.005041 2.609780 3.392931 3.905580 4.569016 5.296599 3.503278 5.805076 4.723075 6.105700 5.921918 6.716869 7.176234 0.963604 0.000000 2.462593 3.118685 2.589989 1.367234 3.710039 4.024988 4.943830 5.822538 5.260226 5.065431 4.012451 3.548524 5.051366 4.194499 4.672659 4.041512 6.156067 7.086905 6.832936 8.412828 6.915277 8.199867 6.444242 8.903880 9.186840 8.837662 9.977283 4.431182 3.630406 0.000000 2.814086 3.288464 2.495343 2.280500 4.219994 4.757813 5.201964 6.166009 5.495061 5.079524 4.539873 4.254150 5.630507 4.445442 5.149550 4.464731 6.680812 7.630193 7.350274 8.976780 7.440685 8.740053 6.920113 9.469259 9.755236 9.365013 10.552282 4.863484 4.003869 1.221075 0.000000 3.588169 4.187282 3.868864 2.212844 4.628543 4.712749 6.001169 6.789686 6.317263 6.244381 4.780294 4.068495 5.722091 5.103433 5.235296 4.857776 6.653077 7.413201 7.447103 8.731116 7.119630 8.760314 7.184047 9.334023 9.410932 9.459211 10.390457 4.795340 3.996239 1.335755 2.285334 0.000000 4.896330 5.365563 4.997695 3.614883 6.038497 6.177425 7.362465 8.188618 7.663775 7.503440 6.120850 5.375448 7.081317 6.314923 6.343346 6.108059 7.787944 8.411697 8.702056 9.757394 7.968694 10.009891 8.508061 10.484807 10.345804 10.766641 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AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:-1.049,2.1848,-.4045;.1105,1.7528,-1.2263;-1.8192,2.5409,-1.1108;-1.5967,1.0656,.3682;-.7302,3.3413,.5646;-.0661,2.9365,1.3466;.0055,4.4553,-.1678;.1754,5.306,.5017;.9783,4.126,-.5508;-.5891,4.8148,-1.02;-1.9987,3.8877,1.2103;-2.5631,3.132,1.7677;-1.7552,4.6966,1.9085;-2.6658,4.3007,.4405;1.5851,-.0845,-.8157;1.1955,1.2234,-.5884;2.9503,-.5519,-.2227;3.3675,-1.8846,-.3538;3.7948,.3398,.4545;4.5829,-2.3143,.1719;2.7258,-2.5926,-.876;5.0116,-.0816,.9836;3.4908,1.3794,.5669;5.4071,-1.4112,.8422;4.8893,-3.3521,.0606;5.6534,.6246,1.5057;6.3575,-1.7434,1.2542;.8184,-.9561,-1.5215;-.0701,-.6257,-1.7537;-2.0541,-.0707,-.2051;-1.9916,-.3021,-1.4116;-2.5636,-.8931,.7196;-3.066,-2.2323,.377;-3.4925,-2.778,1.7276;-4.2654,-2.1428,2.175;-3.9004,-3.7876,1.6062;-2.6387,-2.8282,2.4127;-1.9477,-3.0767,-.2076;-1.6457,-2.7255,-1.1978;-1.075,-3.0667,.4567;-2.2942,-4.1131,-.2979;-4.2612,-2.1172,-.552;-5.0197,-1.4558,-.1167;-3.9744,-1.7345,-1.5347;-4.7098,-3.1093,-.6812;-1.6492,1.1303,1.3765;.2276,2.0156,-2.2753; 0.3049049 0.1855559 0.1299150 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= 537 537 537 537 537 MxSgAt= 47 MxSgA2= 47. 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= 543 RedAO= T EigKep= 2.57D-06 NBF= 543 NBsUse= 543 1.00D-06 EigRej= -1.00D+00 NBFU= 543 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= 538 538 538 538 538 MxSgAt= 47 MxSgA2= 47. 1 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C H N C H C H H H C H H H B O C C C C H C H C H H H O H C O O C C H H H C H H H C H H H H H 13 13 1 14 13 1 13 1 1 1 13 1 1 1 11 17 13 13 13 13 1 13 1 13 1 1 1 17 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 0.01183 0.19222 0.00293 0.05538 -0.00011 -0.00004 0.00015 0.00069 0.00075 0.00026 -0.00064 0.00002 -0.00003 0.00002 0.00314 0.04772 -0.00246 0.00019 0.00057 -0.00046 -0.00014 -0.00031 -0.00012 0.00040 0.00004 0.00005 -0.00014 0.00052 -0.00009 -0.00202 0.00055 0.00419 0.00011 0.00000 -0.00000 0.00001 0.00000 0.00030 0.00001 0.00001 0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00040 -0.00665 13.29773 216.09057 13.11524 17.89233 -0.12867 -0.18875 0.16303 3.06854 3.36759 1.14040 -0.71824 0.09404 -0.12835 0.07531 4.49705 -28.92882 -2.76242 0.21571 0.63634 -0.51650 -0.64209 -0.34317 -0.52187 0.45335 0.18588 0.23873 -0.62682 -0.31450 -0.40632 -2.27640 -0.33191 -2.54022 0.12195 0.00030 -0.00076 0.04982 0.01393 0.33437 0.02428 0.03486 0.33555 -0.00591 0.00713 0.00535 -0.03511 -1.76719 -29.70626 4.74496 77.10649 4.67984 6.38443 -0.04591 -0.06735 0.05817 1.09493 1.20164 0.40692 -0.25628 0.03356 -0.04580 0.02687 1.60466 -10.32252 -0.98570 0.07697 0.22706 -0.18430 -0.22912 -0.12245 -0.18622 0.16177 0.06633 0.08518 -0.22367 -0.11222 -0.14498 -0.81228 -0.11843 -0.90641 0.04352 0.00011 -0.00027 0.01778 0.00497 0.11931 0.00866 0.01244 0.11973 -0.00211 0.00254 0.00191 -0.01253 -0.63058 -10.59993 4.43564 72.08006 4.37477 5.96824 -0.04292 -0.06296 0.05438 1.02356 1.12331 0.38040 -0.23958 0.03137 -0.04281 0.02512 1.50005 -9.64962 -0.92144 0.07195 0.21226 -0.17229 -0.21418 -0.11447 -0.17408 0.15122 0.06200 0.07963 -0.20909 -0.10490 -0.13553 -0.75932 -0.11071 -0.84733 0.04068 0.00010 -0.00025 0.01662 0.00465 0.11153 0.00810 0.01163 0.11193 -0.00197 0.00238 0.00179 -0.01171 -0.58947 -9.90894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.007641 -0.219348 0.008791 0.044511 -0.005623 -0.004440 -0.005164 -0.001721 -0.000942 -0.004119 -0.001031 -0.000806 -0.001115 -0.000755 -0.005451 -0.082629 0.003793 -0.002309 -0.000114 0.002025 -0.000107 0.003115 0.004759 -0.001946 0.000440 0.001245 0.001097 -0.017807 -0.003428 0.006465 0.002391 -0.003368 0.001177 0.000383 0.000338 0.000288 0.000088 0.000651 0.001006 0.000248 0.000408 0.001156 0.000989 0.001489 0.000697 -0.001708 -0.024028 0.001809 -0.069846 0.002364 -0.064257 0.002647 -0.001541 0.006453 0.002675 0.006533 0.008081 0.001044 0.000143 0.000743 0.001586 -0.000483 -0.042229 0.002488 -0.003578 -0.005437 0.001420 0.001122 0.000763 -0.002538 -0.004600 -0.000025 -0.000692 -0.000838 -0.007154 0.009529 -0.002466 0.005156 0.009469 -0.000095 -0.000138 -0.000291 -0.000062 0.000097 0.000238 -0.000067 0.000754 0.000113 -0.000543 -0.000559 -0.000745 -0.000306 -0.008926 0.025524 0.005832 0.289194 -0.011155 0.019746 0.002976 0.005981 -0.001288 -0.000954 -0.005590 -0.003963 -0.000013 0.000663 0.000372 -0.000831 0.005934 0.124859 -0.006281 0.005887 0.005551 -0.003445 -0.001015 -0.003879 -0.002221 0.006546 -0.000415 -0.000553 -0.000259 0.024961 -0.006101 -0.003999 -0.007547 -0.006101 -0.001081 -0.000244 -0.000047 -0.000225 -0.000185 -0.000889 -0.000939 -0.001003 -0.000521 -0.000613 -0.000430 -0.000744 -0.000391 0.010633 -0.001497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.016024 0.331788 -0.015402 -0.009682 -0.001787 0.000588 0.001003 0.001540 0.008494 -0.000135 -0.000791 -0.001127 -0.000446 -0.001696 -0.017723 0.132819 -0.003337 -0.001309 -0.000733 -0.000643 -0.001113 -0.000545 0.000791 -0.000646 -0.000417 -0.000076 -0.000335 -0.000393 0.000030 -0.001315 -0.003049 -0.001201 0.001649 0.000649 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-0.004165 0.029314 0.8605 0.4777 0.1772 0.2041 -0.6418 0.7392 -0.4668 0.5999 0.6497 -0.0198 -0.0155 0.0353 -2.663 -2.077 4.74 -0.95 -0.741 1.691 -0.888 -0.693 1.581 1 C 13 0.8719 -0.4523 0.1873 0.2312 0.7177 0.6568 -0.4315 -0.5294 0.7304 -0.4871 -0.4541 0.9412 -65.368 -60.938 126.305 -23.325 -21.744 45.069 -21.804 -20.327 42.131 2 C 13 0.4419 0.4172 0.7941 0.4489 0.6636 -0.5984 0.7766 -0.621 -0.106 -0.0133 -0.0083 0.0217 -7.115 -4.453 11.569 -2.539 -1.589 4.128 -2.373 -1.485 3.859 3 H 1 0.0564 0.9977 -0.0371 0.6587 -0.0093 0.7523 0.7503 -0.0668 -0.6577 -0.0651 -0.0625 0.1276 -2.511 -2.41 4.922 -0.896 -0.86 1.756 -0.838 -0.804 1.642 4 N 14 0.8521 -0.247 0.4615 0.4897 0.6877 -0.536 -0.185 0.6826 0.7069 -0.0066 -0.0051 0.0117 -0.889 -0.68 1.568 -0.317 -0.242 0.56 -0.297 -0.227 0.523 5 C 13 -0.4861 0.782 -0.39 0.8714 0.3998 -0.2844 0.0664 0.4781 0.8758 -0.0048 -0.0044 0.0092 -2.568 -2.35 4.918 -0.916 -0.838 1.755 -0.857 -0.784 1.64 6 H 1 0.7386 -0.3657 0.5663 0.6722 0.3371 -0.6591 0.0502 0.8675 0.4948 -0.0058 -0.0045 0.0103 -0.78 -0.6 1.38 -0.278 -0.214 0.492 -0.26 -0.2 0.46 7 C 13 -0.0719 -0.4404 0.8949 0.9603 -0.273 -0.0572 0.2695 0.8553 0.4425 -0.0023 -0.0022 0.0045 -1.216 -1.177 2.393 -0.434 -0.42 0.854 -0.406 -0.393 0.798 8 H 1 -0.2098 -0.2335 0.9495 0.8279 -0.5591 0.0454 0.5202 0.7956 0.3106 -0.0077 -0.0065 0.0142 -4.111 -3.458 7.569 -1.467 -1.234 2.701 -1.371 -1.154 2.525 9 H 1 0.7267 0.0744 -0.6829 0.6869 -0.0664 0.7237 -0.0085 0.995 0.0993 -0.0044 -0.0038 0.0082 -2.354 -2.023 4.377 -0.84 -0.722 1.562 -0.785 -0.675 1.46 10 H 1 0.327 -0.5253 0.7856 0.9061 0.4104 -0.1027 -0.2685 0.7454 0.6101 -0.002 -0.0013 0.0032 -0.262 -0.173 0.434 -0.093 -0.062 0.155 -0.087 -0.058 0.145 11 C 13 0.6871 -0.2905 0.6659 0.5909 0.7568 -0.2796 -0.4227 0.5856 0.6916 -0.0019 -0.0015 0.0034 -1.003 -0.797 1.8 -0.358 -0.284 0.642 -0.335 -0.266 0.6 12 H 1 0.8001 -0.2792 0.5309 0.5711 0.6253 -0.5319 -0.1835 0.7287 0.6597 -0.0013 -0.0011 0.0024 -0.686 -0.61 1.297 -0.245 -0.218 0.463 -0.229 -0.204 0.432 13 H 1 0.6941 -2.0E-4 0.7199 0.5733 0.605 -0.5525 -0.4354 0.7962 0.4201 -0.0019 -0.0015 0.0034 -0.993 -0.808 1.802 -0.354 -0.288 0.643 -0.331 -0.27 0.601 14 H 1 0.7806 0.5959 0.1886 0.2355 -0.56 0.7943 0.5789 -0.5756 -0.5775 -0.0217 -0.0018 0.0236 -3.722 -0.312 4.034 -1.328 -0.111 1.439 -1.241 -0.104 1.346 15 B 11 0.8777 -0.1457 0.4566 -0.1148 0.861 0.4954 -0.4653 -0.4872 0.739 -0.2136 -0.1754 0.389 15.454 12.691 -28.145 5.514 4.529 -10.043 5.155 4.233 -9.388 16 O 17 -0.2587 0.0455 0.9649 0.5854 0.8019 0.1191 0.7684 -0.5957 0.2341 -0.0072 -1.0E-4 0.0073 -0.963 -0.02 0.983 -0.344 -0.007 0.351 -0.321 -0.007 0.328 17 C 13 0.575 0.8063 0.1388 0.7911 -0.5912 0.1569 -0.2086 -0.0196 0.9778 -0.0046 -0.0017 0.0063 -0.616 -0.228 0.845 -0.22 -0.081 0.301 -0.206 -0.076 0.282 18 C 13 0.1196 0.9725 0.1999 0.9924 -0.111 -0.0535 0.0298 -0.2048 0.9783 -0.006 -0.0 0.0061 -0.807 -0.005 0.812 -0.288 -0.002 0.29 -0.269 -0.002 0.271 19 C 13 -0.263 0.0034 0.9648 0.4247 0.8983 0.1126 0.8663 -0.4393 0.2377 -0.0039 0.0011 0.0028 -0.521 0.147 0.375 -0.186 0.052 0.134 -0.174 0.049 0.125 20 C 13 -0.2715 0.0488 0.9612 0.8197 0.5351 0.2043 -0.5044 0.8434 -0.1853 -0.0011 -7.0E-4 0.0019 -0.605 -0.399 1.004 -0.216 -0.142 0.358 -0.202 -0.133 0.335 21 H 1 -0.247 -0.0082 0.969 0.1769 0.9828 0.0534 0.9527 -0.1846 0.2413 -0.0044 7.0E-4 0.0037 -0.585 0.089 0.497 -0.209 0.032 0.177 -0.195 0.03 0.166 22 C 13 -0.3414 -0.1088 0.9336 -0.1336 0.9888 0.0664 0.9304 0.1021 0.3521 -0.0034 -0.0026 0.006 -1.808 -1.397 3.206 -0.645 -0.499 1.144 -0.603 -0.466 1.069 23 H 1 0.2559 0.9659 0.0386 0.9295 -0.2568 0.2648 -0.2657 0.0319 0.9635 -0.0048 -0.0025 0.0072 -0.639 -0.333 0.972 -0.228 -0.119 0.347 -0.213 -0.111 0.324 24 C 13 -0.2634 0.0616 0.9627 0.4829 0.8724 0.0763 0.8351 -0.485 0.2596 -5.0E-4 -3.0E-4 8.0E-4 -0.268 -0.143 0.411 -0.096 -0.051 0.147 -0.089 -0.048 0.137 25 H 1 -0.2961 0.1461 0.9439 0.0809 0.9885 -0.1276 0.9517 -0.0386 0.3046 -8.0E-4 -7.0E-4 0.0015 -0.405 -0.37 0.775 -0.145 -0.132 0.277 -0.135 -0.124 0.259 26 H 1 0.1598 0.9867 0.0291 -0.2758 0.0164 0.9611 0.9478 -0.1616 0.2748 -9.0E-4 -4.0E-4 0.0013 -0.478 -0.205 0.683 -0.17 -0.073 0.244 -0.159 -0.068 0.228 27 H 1 0.9633 0.1367 -0.2308 -0.1699 0.9768 -0.1303 0.2076 0.1647 0.9642 -0.0203 -0.0079 0.0282 1.465 0.572 -2.037 0.523 0.204 -0.727 0.489 0.191 -0.679 28 O 17 0.0195 0.0712 0.9973 0.9998 -0.004 -0.0192 0.0026 0.9975 -0.0713 -0.0062 -0.0034 0.0096 -3.299 -1.829 5.127 -1.177 -0.652 1.829 -1.1 -0.61 1.71 29 H 1 0.2858 -0.4699 0.8352 0.3838 0.8547 0.3496 0.8781 -0.2206 -0.4246 -0.0079 -0.0016 0.0095 -1.062 -0.217 1.279 -0.379 -0.078 0.456 -0.354 -0.072 0.427 30 C 13 -0.0684 -0.1143 0.9911 0.8431 0.5244 0.1187 -0.5333 0.8437 0.0605 -0.0077 5.0E-4 0.0072 0.558 -0.039 -0.519 0.199 -0.014 -0.185 0.186 -0.013 -0.173 31 O 17 0.4309 -0.0768 0.8991 0.8958 0.157 -0.4159 -0.1093 0.9846 0.1365 -0.0072 -0.0027 0.0099 0.521 0.194 -0.715 0.186 0.069 -0.255 0.174 0.065 -0.238 32 O 17 -0.5211 0.6489 -0.5545 -0.2331 0.5167 0.8238 0.8211 0.5585 -0.118 -0.0013 -0.001 0.0024 -0.175 -0.141 0.316 -0.063 -0.05 0.113 -0.059 -0.047 0.105 33 C 13 0.6561 -0.4455 0.6091 -0.1103 0.7419 0.6614 0.7466 0.5011 -0.4377 -6.0E-4 -6.0E-4 0.0012 -0.079 -0.076 0.155 -0.028 -0.027 0.055 -0.026 -0.025 0.052 34 C 13 0.3853 0.4309 0.816 -0.5476 0.8185 -0.1737 0.7428 0.3799 -0.5514 -5.0E-4 -5.0E-4 0.001 -0.276 -0.274 0.55 -0.099 -0.098 0.196 -0.092 -0.091 0.184 35 H 1 0.6252 -0.5112 0.5897 -0.1257 0.6798 0.7225 0.7703 0.5258 -0.3608 -4.0E-4 -4.0E-4 7.0E-4 -0.2 -0.196 0.395 -0.071 -0.07 0.141 -0.067 -0.065 0.132 36 H 1 0.2027 0.4711 0.8585 0.7627 -0.6258 0.1633 0.6142 0.6216 -0.4862 -6.0E-4 -6.0E-4 0.0012 -0.324 -0.302 0.626 -0.116 -0.108 0.223 -0.108 -0.101 0.209 37 H 1 0.5104 -0.5805 0.6344 -0.4045 0.4889 0.7729 0.7588 0.6511 -0.0148 -0.001 -8.0E-4 0.0018 -0.132 -0.111 0.243 -0.047 -0.039 0.087 -0.044 -0.037 0.081 38 C 13 -0.5529 0.8196 -0.1503 -0.1884 0.0528 0.9807 0.8117 0.5705 0.1253 -0.0011 -0.001 0.0021 -0.593 -0.525 1.118 -0.212 -0.187 0.399 -0.198 -0.175 0.373 39 H 1 0.2907 -0.1101 0.9505 0.7124 -0.6382 -0.2918 0.6387 0.7619 -0.1071 -0.001 -9.0E-4 0.002 -0.559 -0.488 1.048 -0.2 -0.174 0.374 -0.187 -0.163 0.349 40 H 1 0.5112 -0.593 0.6221 -0.3814 0.4921 0.7825 0.7702 0.6373 -0.0254 -5.0E-4 -5.0E-4 0.0011 -0.288 -0.272 0.56 -0.103 -0.097 0.2 -0.096 -0.091 0.187 41 H 1 -0.003 0.5484 0.8362 -0.2815 0.8019 -0.5269 0.9596 0.237 -0.1519 -7.0E-4 -6.0E-4 0.0013 -0.089 -0.087 0.176 -0.032 -0.031 0.063 -0.03 -0.029 0.059 42 C 13 0.0593 0.8453 0.531 0.3075 -0.5215 0.7959 0.9497 0.1161 -0.2909 -6.0E-4 -6.0E-4 0.0012 -0.313 -0.306 0.618 -0.112 -0.109 0.221 -0.104 -0.102 0.206 43 H 1 -0.1462 0.9579 0.2472 0.0529 -0.242 0.9688 0.9878 0.1547 -0.0152 -8.0E-4 -7.0E-4 0.0015 -0.429 -0.395 0.825 -0.153 -0.141 0.294 -0.143 -0.132 0.275 44 H 1 -0.2721 0.9421 0.196 0.1741 -0.1521 0.9729 0.9464 0.2989 -0.1226 -4.0E-4 -4.0E-4 8.0E-4 -0.223 -0.218 0.441 -0.079 -0.078 0.157 -0.074 -0.073 0.147 45 H 1 0.2118 0.9511 0.2248 0.9527 -0.2522 0.1696 -0.218 -0.1782 0.9595 -0.0102 -0.002 0.0122 -5.417 -1.076 6.493 -1.933 -0.384 2.317 -1.807 -0.359 2.166 46 H 1 -4.59014935e-01 -3.59907301e-01 1.17361937e+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 47 6 6 1 7 6 1 6 1 1 1 6 1 1 1 5 8 6 6 6 6 1 6 1 6 1 1 1 8 1 6 8 8 6 6 1 1 1 6 1 1 1 6 1 1 1 1 1 -0.014667734 -0.001716469 -0.007043449 0.014330455 0.010904551 0.002238698 0.000919172 0.000369034 0.000350780 0.009597963 0.001045607 -0.000769694 0.000919723 -0.001796910 -0.000379251 0.000290623 0.000471230 -0.000126757 -0.001133908 -0.000046877 0.000340217 0.000303350 0.000237149 0.001000111 0.000447752 -0.001355959 -0.000902155 0.000100527 0.000942379 -0.001001383 -0.000556456 0.000601032 0.000511443 0.000205561 0.000107359 -0.000054857 0.000093973 -0.000189983 0.000586591 0.000083766 -0.000117411 -0.000145414 0.001070953 -0.009939553 0.007332757 -0.001520311 0.000464214 -0.003928947 -0.000744070 0.001769285 -0.000368951 0.000020995 -0.000086788 0.000799538 0.000003786 0.000427149 -0.000381288 -0.000635842 0.000167559 0.000338901 0.000055455 0.000042240 0.000020016 0.000173456 0.000029198 -0.000224906 0.000203870 0.000447403 -0.000255092 -0.000161000 0.000270740 -0.000141378 -0.000105613 0.000139146 -0.000047289 -0.000118194 -0.000017308 0.000112481 -0.000139122 0.000067095 0.000026685 0.001369750 0.002195950 -0.003783186 -0.000651914 -0.000973736 0.001900658 -0.007281934 0.002498540 0.005946245 0.001770307 -0.002100247 -0.001333685 0.004311793 0.001695560 -0.001908730 -0.001901553 0.000271807 0.000940878 0.000101374 -0.000096373 -0.000264835 0.000033004 -0.000018082 0.000058861 0.000105680 0.000097265 -0.000102412 -0.000013956 -0.000029857 0.000070536 0.000243220 -0.000104929 -0.000134631 0.000033676 0.000110572 0.000107705 0.000063019 0.000029075 -0.000007396 0.000039887 -0.000051675 -0.000149968 0.000233639 -0.000039419 -0.000228959 -0.000087279 -0.000055716 0.000128225 0.000073954 0.000064043 -0.000203471 0.000247406 0.000000994 0.000107616 0.000017347 -0.000770328 -0.000303538 -0.007746550 -0.005958556 0.001272680 0.014667734 0.002844381 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.7544 0.7544 0.7544 0.7545 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7544 0.7545 0.7546 0.7544 0.7546 0.7544 0.7545 0.7542 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7542 0.7536 0.7544 0.7545 0.7542 0.7543 0.7544 0.7545 0.7545 0.7544 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 open 1 1 1 -1004.77673102570 -1004.77679140001 -0.000060374308 -1004.77679205881 -0.000000658802 -1004.77679236567 -0.000000306857 -1004.77679241216 -0.000000046493 -1004.77679241536 -0.000000003203 -1004.77679241601 -0.000000000643 -1004.77679241605 -0.000000000041 -1004.77679241607 -0.000000000021 -1004.77679241606 0.000000000007 -1004.77679242 10 0.7545 9.942883081464e+02 -6.047916446002e+03 2.193840846435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572261096 LenY= 1571965704 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7545 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C H N C H C H H H C H H H B O C C C C H C H C H H H O H C O O C C H H H C H H H C H H H H H 13 13 1 14 13 1 13 1 1 1 13 1 1 1 11 17 13 13 13 13 1 13 1 13 1 1 1 17 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.02297 0.06668 0.00102 0.03893 0.03276 -0.00063 0.00419 0.00023 0.00081 -0.00004 0.00043 0.00003 0.00118 0.00008 0.02030 0.03296 -0.00151 0.00004 0.00031 -0.00009 -0.00002 0.00008 -0.00001 0.00010 -0.00000 0.00001 -0.00000 0.00166 -0.00088 -0.00124 0.01307 0.00620 -0.00001 0.00006 0.00000 0.00002 0.00000 0.00015 0.00001 0.00000 0.00005 -0.00003 -0.00000 0.00002 0.00002 0.00013 -0.01652 -25.82586 74.95862 4.54900 12.57788 36.82789 -2.80814 4.70673 1.04525 3.63251 -0.16623 0.48443 0.14482 5.26649 0.35576 29.12294 -19.98101 -1.70014 0.04801 0.35373 -0.09614 -0.06758 0.09218 -0.02587 0.11164 -0.00447 0.06465 -0.02235 -1.00718 -3.94230 -1.38856 -7.92250 -3.76060 -0.00960 0.06667 0.01452 0.10508 0.02029 0.16933 0.04812 0.00317 0.20688 -0.03392 -0.00554 0.07038 0.09768 0.56560 -73.85180 -9.21531 26.74710 1.62319 4.48810 13.14111 -1.00201 1.67948 0.37297 1.29617 -0.05932 0.17286 0.05167 1.87922 0.12694 10.39179 -7.12972 -0.60665 0.01713 0.12622 -0.03431 -0.02411 0.03289 -0.00923 0.03984 -0.00160 0.02307 -0.00797 -0.35939 -1.40671 -0.49547 -2.82694 -1.34188 -0.00343 0.02379 0.00518 0.03750 0.00724 0.06042 0.01717 0.00113 0.07382 -0.01210 -0.00198 0.02511 0.03485 0.20182 -26.35216 -8.61458 25.00350 1.51738 4.19553 12.28446 -0.93669 1.57000 0.34866 1.21167 -0.05545 0.16159 0.04831 1.75671 0.11867 9.71437 -6.66495 -0.56711 0.01601 0.11799 -0.03207 -0.02254 0.03075 -0.00863 0.03724 -0.00149 0.02157 -0.00745 -0.33596 -1.31501 -0.46317 -2.64266 -1.25440 -0.00320 0.02224 0.00484 0.03505 0.00677 0.05648 0.01605 0.00106 0.06901 -0.01131 -0.00185 0.02348 0.03258 0.18866 -24.63431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.002108 -0.273449 0.016549 0.008110 -0.027118 -0.005062 -0.003267 -0.002440 -0.004539 -0.003699 0.000618 0.000702 -0.000575 0.001287 0.001344 0.000639 0.001654 0.000213 0.001736 0.000452 -0.000127 0.001281 0.004076 0.000540 0.000185 0.000865 0.000420 -0.006769 -0.010305 0.004813 0.001884 -0.004536 -0.000239 -0.000066 0.000128 -0.000054 -0.000297 -0.000629 -0.000900 -0.000894 -0.000359 0.000473 0.000814 0.000881 0.000246 -0.002372 -0.062581 -0.006661 0.719263 -0.003666 -0.004419 0.007772 -0.003677 0.007658 0.003753 0.011667 0.007905 0.000179 -0.001307 0.000247 0.000035 0.013323 0.123550 0.001062 0.000245 -0.000142 0.000315 0.001388 -0.000462 -0.002663 -0.000617 0.000205 -0.000559 -0.000180 0.000832 0.023011 -0.001944 0.019872 0.003323 0.001319 0.000250 -0.000025 0.000269 0.000282 0.001598 0.002399 0.001641 0.000940 0.000166 -0.000189 0.000160 0.000242 -0.004595 -0.010716 0.008769 -0.445813 -0.012884 -0.003691 0.019346 0.008739 -0.004390 -0.001313 -0.007128 -0.004206 -0.000797 0.000605 0.000328 -0.001322 -0.014667 -0.124190 -0.002716 -0.000458 -0.001594 -0.000767 -0.001261 -0.000819 -0.001413 0.000077 -0.000390 -0.000305 -0.000240 0.005937 -0.012706 -0.002869 -0.021756 0.001213 -0.001080 -0.000184 -0.000103 -0.000215 0.000015 -0.000969 -0.001499 -0.000747 -0.000581 -0.000639 -0.000625 -0.001041 -0.000489 0.006967 0.073297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.003532 0.587697 -0.009846 0.031361 0.004162 -0.001896 -0.003979 0.000572 0.006472 -0.003540 -0.005008 -0.000783 -0.000998 -0.002870 -0.025796 0.251705 -0.003453 -0.001670 -0.001342 -0.000939 -0.001590 -0.000859 -0.000874 -0.000661 -0.000606 -0.000288 -0.000427 -0.014365 -0.002454 0.005388 0.041353 0.000238 0.001735 0.000683 0.000566 0.000477 0.000503 0.001032 0.001381 0.000619 0.000607 0.001195 0.000869 0.001619 0.000754 0.001951 0.027345 -0.015176 0.136216 -0.003603 -0.034373 0.003865 0.001744 -0.003811 -0.000175 0.000965 0.000085 -0.004629 -0.003020 -0.001170 -0.001265 -0.003242 0.066550 0.001557 0.000237 0.001752 0.000545 0.000134 0.001073 0.003625 -0.000180 0.000168 0.000720 0.000301 0.019593 0.000313 -0.005938 -0.011984 0.000949 -0.000531 -0.000478 -0.000525 -0.000251 -0.000406 -0.000240 -0.000042 -0.000230 -0.000101 -0.000228 -0.000315 0.000170 -0.000073 -0.005294 -0.011974 0.003938 0.293238 0.002475 -0.024039 0.043283 0.004707 0.007668 0.002999 0.007333 0.000244 0.004442 0.001148 0.002335 0.001294 0.006870 0.119260 -0.000736 -0.000840 -0.001751 -0.000140 -0.000146 -0.000167 -0.000190 -0.000261 -0.000148 -0.000135 -0.000171 -0.014478 0.007117 -0.002272 -0.015029 -0.008326 -0.000583 -0.000578 -0.000439 -0.000344 -0.000719 -0.000609 -0.000037 -0.001015 -0.000237 -0.000267 -0.000164 0.000147 -0.000065 -0.000954 -0.021176 0.8229 0.1155 0.5563 0.0133 0.9749 -0.2221 -0.568 0.1902 0.8007 -0.0129 -0.0076 0.0205 -1.726 -1.021 2.747 -0.616 -0.364 0.98 -0.576 -0.34 0.916 1 C 13 0.9071 -0.4209 -0.0014 -0.0871 -0.1908 0.9778 0.4118 0.8868 0.2097 -0.5464 -0.5152 1.0615 -73.315 -69.131 142.446 -26.161 -24.668 50.828 -24.455 -23.06 47.515 2 C 13 0.0551 -0.1903 0.9802 0.3937 0.9063 0.1538 0.9176 -0.3774 -0.1248 -0.0136 -0.0075 0.0211 -7.239 -4.014 11.252 -2.583 -1.432 4.015 -2.415 -1.339 3.753 3 H 1 0.7279 -0.2653 0.6323 -0.1827 0.8137 0.5518 0.6609 0.5172 -0.5439 -0.0332 -0.0278 0.0609 -1.28 -1.071 2.35 -0.457 -0.382 0.839 -0.427 -0.357 0.784 4 N 14 -0.2086 0.7448 -0.6339 0.9757 0.1144 -0.1867 0.0665 0.6575 0.7505 -0.0302 -0.0274 0.0576 -4.057 -3.673 7.73 -1.448 -1.311 2.758 -1.353 -1.225 2.578 5 C 13 0.6962 0.6663 -0.2671 0.7145 -0.6791 0.1683 0.0693 0.308 0.9488 -0.0075 -0.0028 0.0104 -4.026 -1.52 5.546 -1.437 -0.542 1.979 -1.343 -0.507 1.85 6 H 1 0.3734 -0.3161 0.8722 0.8752 0.4318 -0.2182 -0.3076 0.8448 0.4379 -0.0088 -0.0043 0.0131 -1.181 -0.574 1.755 -0.421 -0.205 0.626 -0.394 -0.192 0.586 7 C 13 0.596 -0.3675 0.714 0.8008 0.2072 -0.5619 0.0586 0.9067 0.4178 -0.003 -0.0022 0.0052 -1.602 -1.158 2.759 -0.572 -0.413 0.985 -0.534 -0.386 0.92 8 H 1 0.3 -0.3846 0.873 0.9065 -0.1701 -0.3865 0.2971 0.9073 0.2976 -0.01 -0.0062 0.0162 -5.35 -3.289 8.639 -1.909 -1.174 3.083 -1.785 -1.097 2.882 9 H 1 0.9256 0.2645 -0.2707 0.2648 0.0582 0.9625 -0.2703 0.9626 0.0162 -0.0047 -0.0042 0.0089 -2.526 -2.224 4.75 -0.901 -0.794 1.695 -0.843 -0.742 1.584 10 H 1 0.3598 -0.3919 0.8467 0.7044 0.7092 0.0289 0.6118 -0.586 -0.5313 -0.0048 -0.0046 0.0094 -0.647 -0.619 1.266 -0.231 -0.221 0.452 -0.216 -0.207 0.422 11 C 13 0.6185 -0.3033 0.7249 0.3883 0.92 0.0536 -0.6831 0.2483 0.6868 -0.0025 -0.0016 0.004 -1.308 -0.838 2.146 -0.467 -0.299 0.766 -0.436 -0.28 0.716 12 H 1 0.1093 -0.6834 0.7218 0.9213 0.3422 0.1846 -0.3731 0.6448 0.6671 -0.0021 -0.0012 0.0032 -1.099 -0.63 1.729 -0.392 -0.225 0.617 -0.367 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1004.7767924 0.754537 0. 0.750015 5.309E-9 4.911E-6 2.2429071,-2.0084168,-0.2344903,0.6512398,-4.2190802,-6.0686515 C01 [X(C16H25B1N1O4)] 0.9023416 0.1017639 1.3248234 -0.000001978 -0.000009430 0.000004617 0.000007102 0.000003289 0.000002339 0.000000058 -0.000001340 0.000000657 0.000006527 0.000012859 0.000011055 0.000003663 -0.000003630 -0.000004619 0.000001009 0.000001936 0.000001432 0.000000435 -0.000002471 -0.000000514 0.000003139 0.000000611 0.000003193 0.000002736 -0.000000290 0.000003572 0.000002028 0.000001315 0.000001103 0.000000800 0.000001015 -0.000001194 0.000004065 0.000001537 -0.000006921 0.000003259 0.000000500 -0.000000030 0.000002465 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-0.000002862 -0.000000607 -0.000000691 -0.000001222 -0.000000569 -0.000008528 -0.000001403 0.000000123 -0.000001893 -0.000003954 -0.000000278 -0.000000853 -0.000002655 0.000000491 -0.000001476 -0.000000021 -0.000003457 0.000000638 -0.000001951 -0.000004095 0.000005347 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:1.0056,-.8552,1.7805;-.1005,-.6998,.8012;1.3614,-1.8963,1.6897;2.1154,.0526,1.4742;.5778,-.6313,3.2451;.3553,.443,3.3582;-.6859,-1.4234,3.5522;-.9554,-1.3187,4.6093;-1.5391,-1.0901,2.9504;-.5285,-2.493,3.3523;1.6895,-1.0228,4.2122;2.6219,-.4709,4.0494;1.3777,-.8424,5.2473;1.9151,-2.094,4.1135;-.6296,1.2311,-.5067;-.6925,.5248,.6813;-1.5057,2.5152,-.6384;-1.4312,3.3163,-1.7874;-2.3872,2.9043,.3806;-2.2069,4.4651,-1.9165;-.7525,3.0313,-2.5898;-3.1662,4.0519,.2598;-2.4615,2.2963,1.2809;-3.0764,4.8341,-.8909;-2.135,5.074,-2.8151;-3.8443,4.3377,1.0609;-3.6841,5.7311,-.9884;.1674,.8454,-1.537;.7716,.1063,-1.3337;2.771,.041,.2913;2.4582,-.6762,-.6578;3.7825,.9171,.3044;4.6165,1.1596,-.8826;5.5746,2.2319,-.3968;6.1578,1.8713,.458;6.2679,2.5002,-1.2015;5.0278,3.1324,-.0946;3.7634,1.6868,-2.0226;3.0882,.9219,-2.415;3.1722,2.5486,-1.6896;4.4206,2.0191,-2.8348;5.3741,-.1031,-1.2522;5.9317,-.4799,-.3866;4.7032,-.8861,-1.6141;6.0951,.1322,-2.0441;2.4237,.7204,2.1689;-.5959,-1.5424,.3242; Gaussian 16 GINC-BERON203 GRUFOR coments ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:1.0056,-.8552,1.7805;-.1004,-.6998,.8012;1.3614,-1.8963,1.6897;2.1154,.0526,1.4742;.5778,-.6313,3.2451;.3553,.443,3.3582;-.6859,-1.4234,3.5522;-.9554,-1.3187,4.6093;-1.5391,-1.0901,2.9504;-.5285,-2.493,3.3523;1.6895,-1.0228,4.2122;2.6219,-.4709,4.0494;1.3777,-.8424,5.2473;1.9151,-2.094,4.1135;-.6296,1.2311,-.5067;-.6925,.5248,.6813;-1.5057,2.5152,-.6384;-1.4312,3.3163,-1.7874;-2.3872,2.9043,.3806;-2.2069,4.4651,-1.9165;-.7525,3.0313,-2.5898;-3.1662,4.0519,.2598;-2.4615,2.2963,1.2809;-3.0764,4.8341,-.8909;-2.135,5.074,-2.8151;-3.8443,4.3377,1.0609;-3.6841,5.7311,-.9884;.1674,.8454,-1.537;.7716,.1063,-1.3337;2.771,.041,.2913;2.4582,-.6762,-.6578;3.7825,.9171,.3044;4.6165,1.1596,-.8826;5.5746,2.2319,-.3968;6.1578,1.8713,.458;6.2679,2.5002,-1.2015;5.0278,3.1324,-.0946;3.7634,1.6868,-2.0226;3.0882,.9219,-2.415;3.1722,2.5486,-1.6896;4.4206,2.0191,-2.8348;5.3741,-.1031,-1.2522;5.9317,-.4799,-.3866;4.7032,-.8861,-1.6141;6.0951,.1322,-2.0441;2.4237,.7204,2.1689;-.5959,-1.5424,.3242; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 1 14 12 1 12 1 1 1 12 1 1 1 11 16 12 12 12 12 1 12 1 12 1 1 1 16 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 0 1 0 1 1 1 0 1 1 1 3 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_H4_radical.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 1 1 2 2 4 4 5 5 5 7 7 7 11 11 11 15 15 15 17 17 18 18 19 19 20 20 22 22 24 28 30 30 32 33 33 33 34 34 34 38 38 38 42 42 42 2 3 4 5 16 47 30 46 6 7 11 8 9 10 12 13 14 16 17 28 18 19 20 21 22 23 24 25 24 26 27 29 31 32 33 34 38 42 35 36 37 39 40 41 43 44 45 1.4854 1.104 1.4661 1.5421 1.3655 1.0877 1.3524 1.0118 1.1029 1.5227 1.5246 1.0958 1.0961 1.0995 1.0956 1.096 1.0991 1.3835 1.56 1.3585 1.4026 1.4025 1.3922 1.0889 1.3922 1.0889 1.3943 1.0878 1.3943 1.0878 1.0878 0.976 1.2301 1.3382 1.4708 1.5179 1.5184 1.5182 1.0959 1.0956 1.0959 1.0932 1.0969 1.0964 1.0964 1.0929 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 16 1 1 30 1 1 1 6 6 7 5 5 5 8 8 9 5 5 5 12 12 13 16 16 17 2 15 15 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 15 4 4 31 30 32 32 32 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 28 30 30 30 32 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 3 4 5 4 5 5 16 47 47 30 46 46 6 7 11 7 11 11 8 9 10 9 10 10 12 13 14 13 14 14 17 28 28 15 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 29 31 32 32 33 34 38 42 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 106.5244 111.1699 113.852 108.8294 107.7222 108.5738 118.3328 123.1817 117.3022 122.9819 119.7267 117.2899 107.1446 110.2591 111.2777 108.5756 109.404 110.0937 110.4241 112.153 110.5268 108.0083 107.6689 107.9025 113.383 110.4498 110.059 107.4248 107.6319 107.6799 117.8525 122.2061 119.94 120.8989 120.6292 121.3299 118.0409 121.1769 119.1615 119.6616 121.1555 119.257 119.5876 119.8436 120.112 120.0444 119.8664 120.101 120.0326 119.9168 120.043 120.0402 114.8476 123.8206 110.6255 125.5516 121.9153 102.482 110.1542 110.0228 110.4649 110.5184 112.7269 110.6743 109.7159 110.7182 108.4685 108.7161 108.4857 111.9382 110.3471 108.9468 109.0133 108.4473 108.0509 110.3299 111.7264 109.0 109.1049 108.0313 108.559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 4 4 5 5 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 47 1 1 46 46 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 7 7 7 17 28 16 16 28 28 16 17 15 15 19 19 15 15 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 4 31 30 30 30 32 32 32 38 38 38 42 42 42 32 32 32 34 34 34 42 42 42 32 32 32 34 34 34 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 30 30 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 16 16 30 30 30 30 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 17 17 17 17 28 28 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 32 32 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 16 47 16 47 16 47 30 46 30 46 30 46 6 7 11 6 7 11 6 7 11 15 15 31 32 31 32 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 2 2 18 19 18 19 29 29 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 33 33 34 38 42 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 -177.9058 14.8752 -59.487 133.294 63.5173 -103.7017 -58.2695 122.1918 58.7512 -120.7875 175.7436 -3.7952 -69.6629 48.3206 170.7828 172.4476 -69.569 52.8932 54.7481 172.7316 -64.8062 116.9174 -75.1091 3.9237 -176.6045 -176.527 2.9447 176.2987 -63.1842 57.2693 -66.6021 53.915 174.3686 53.1431 173.6602 -65.8863 58.4083 179.0336 -62.2019 -59.7931 60.8322 179.5967 -179.0342 -58.4089 60.3556 170.928 -9.4977 176.4355 -3.5548 -3.1488 176.8609 -7.5109 172.0547 -179.9463 -0.0105 0.0444 179.9802 179.925 -0.069 -0.0657 179.9404 -0.013 179.9724 -179.9485 0.0369 0.0554 -179.9973 -179.9507 -0.0034 0.0013 -179.9963 -179.9842 0.0182 -0.0222 179.9754 -179.9695 0.0281 -176.6531 2.8075 178.5194 60.9579 -63.9154 59.892 179.5553 -60.7323 177.2321 -63.1045 56.6078 -57.32 62.3433 -177.9443 -69.5199 52.0784 170.5499 177.9786 -60.4231 58.0484 53.7896 175.3879 -66.1406 -53.4776 68.0811 -171.9474 58.9803 -179.4609 -59.4894 -176.8601 -55.3013 64.6701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00160 0.00175 0.00178 0.00300 0.00313 0.00343 0.00381 0.00437 0.00556 0.00619 0.00744 0.01125 0.01378 0.01686 0.01741 0.02065 0.02141 0.02391 0.02501 0.02663 0.02778 0.02780 0.03186 0.03601 0.03711 0.03888 0.03935 0.03972 0.04111 0.04173 0.04214 0.04268 0.04290 0.04306 0.04324 0.04430 0.04438 0.04498 0.04567 0.04665 0.05422 0.05833 0.06353 0.07316 0.07410 0.09479 0.10347 0.10824 0.11062 0.11473 0.11533 0.11667 0.11744 0.11774 0.11791 0.11968 0.12020 0.12257 0.12304 0.12890 0.13265 0.13363 0.13601 0.13665 0.13916 0.14212 0.14441 0.14466 0.14577 0.15183 0.15534 0.16374 0.17451 0.17726 0.17994 0.18125 0.18684 0.18962 0.19010 0.19149 0.19300 0.21216 0.22418 0.23848 0.25477 0.26972 0.27922 0.28830 0.29544 0.29700 0.29933 0.30288 0.30655 0.31641 0.31796 0.32598 0.33223 0.33309 0.33659 0.33726 0.33817 0.33871 0.33913 0.33931 0.33946 0.34004 0.34081 0.34120 0.34196 0.34241 0.34685 0.34946 0.35026 0.35386 0.35520 0.35609 0.35660 0.35748 0.35924 0.38005 0.40036 0.41617 0.41935 0.44334 0.47190 0.47289 0.47530 0.48471 0.49621 0.51293 0.51872 0.57871 0.73271 0.81232 Angle between quadratic step and forces= 82.21 degrees. 1 2 0.00048879 0.00000082 0.00000028 0.00000009 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.80709 2.08631 2.77054 2.91419 2.58034 2.05543 2.55573 1.91195 2.08427 2.87754 2.88115 2.07082 2.07129 2.07772 2.07043 2.07109 2.07704 2.61444 2.94806 2.56721 2.65057 2.65025 2.63082 2.05778 2.63097 2.05777 2.63490 2.05562 2.63483 2.05560 2.05572 1.84443 2.32458 2.52888 2.77939 2.86833 2.86927 2.86897 2.07091 2.07031 2.07096 2.06577 2.07280 2.07190 2.07196 2.06519 2.07197 1.85920 1.94028 1.98709 1.89943 1.88011 1.89497 2.06530 2.14993 2.04731 2.14644 2.08963 2.04709 1.87003 1.92438 1.94216 1.89500 1.90946 1.92150 1.92726 1.95744 1.92906 1.88510 1.87918 1.88325 1.97891 1.92771 1.92089 1.87492 1.87853 1.87937 2.05691 2.13290 2.09335 2.11008 2.10538 2.11761 2.06020 2.11494 2.07976 2.08849 2.11456 2.08143 2.08720 2.09167 2.09635 2.09517 2.09206 2.09616 2.09496 2.09294 2.09515 2.09510 2.00447 2.16108 1.93078 2.19129 2.12782 1.78865 1.92255 1.92026 1.92798 1.92891 1.96745 1.93163 1.91490 1.93240 1.89313 1.89745 1.89343 1.95369 1.92592 1.90148 1.90264 1.89276 1.88584 1.92562 1.94999 1.90241 1.90424 1.88550 1.89471 -3.10504 0.25962 -1.03824 2.32642 1.10859 -1.80994 -1.01699 2.13265 1.02540 -2.10814 3.06730 -0.06624 -1.21585 0.84335 2.98072 3.00978 -1.21421 0.92316 0.95554 3.01474 -1.13108 2.04059 -1.31090 0.06848 -3.08233 -3.08098 0.05140 3.07699 -1.10277 0.99954 -1.16243 0.94100 3.04331 0.92752 3.03094 -1.14993 1.01942 3.12473 -1.08563 -1.04359 1.06172 3.13455 -3.12474 -1.01943 1.05340 2.98326 -0.16577 3.07938 -0.06204 -0.05496 3.08680 -0.13109 3.00292 -3.14065 -0.00018 0.00078 3.14125 3.14028 -0.00120 -0.00115 3.14055 -0.00023 3.14111 -3.14069 0.00064 0.00097 -3.14155 -3.14073 -0.00006 0.00002 -3.14153 -3.14132 0.00032 -0.00039 3.14116 -3.14106 0.00049 -3.08318 0.04900 3.11575 1.06392 -1.11553 1.04531 3.13383 -1.05998 3.09328 -1.10138 0.98799 -1.00042 1.08810 -3.10571 -1.21335 0.90894 2.97666 3.10631 -1.05458 1.01314 0.93881 3.06110 -1.15437 -0.93336 1.18824 -3.00105 1.02940 -3.13218 -1.03829 -3.08679 -0.96519 1.12871 0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 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-0.00019 -0.00016 -0.00047 -0.00044 -0.00042 -0.00043 -0.00040 -0.00038 -0.00043 -0.00040 -0.00038 0.00058 0.00043 -0.00014 -0.00006 0.00001 0.00009 -0.00003 -0.00018 0.00005 0.00005 -0.00002 -0.00003 -0.00006 -0.00006 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00000 0.00002 -0.00003 -0.00001 0.00032 0.00035 -0.00017 -0.00018 -0.00014 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00001 -0.00003 -0.00000 0.00004 0.00001 0.00004 0.00005 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00000 0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00027 -0.00014 -0.00003 -0.00000 0.00002 -0.00001 0.00005 -0.00004 -0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00008 -0.00005 0.00004 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00004 -0.00002 -0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00231 0.00002 0.00234 0.00000 0.00232 -0.00052 0.00037 -0.00053 0.00036 -0.00052 0.00037 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00006 -0.00004 -0.00002 -0.00054 -0.00274 0.00053 0.00056 -0.00034 -0.00031 -0.00018 -0.00021 -0.00017 -0.00017 -0.00019 -0.00016 -0.00017 -0.00019 -0.00016 -0.00047 -0.00044 -0.00042 -0.00043 -0.00040 -0.00038 -0.00043 -0.00040 -0.00038 0.00058 0.00043 -0.00014 -0.00006 0.00001 0.00009 -0.00003 -0.00018 0.00005 0.00005 -0.00002 -0.00003 -0.00006 -0.00006 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00000 0.00002 -0.00003 -0.00001 0.00032 0.00035 -0.00017 -0.00018 -0.00014 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 0.00001 -0.00003 -0.00000 0.00004 0.00001 0.00004 0.00005 0.00001 0.00004 2.80712 2.08632 2.77051 2.91418 2.58038 2.05545 2.55574 1.91194 2.08428 2.87754 2.88115 2.07083 2.07128 2.07771 2.07043 2.07108 2.07703 2.61439 2.94806 2.56725 2.65057 2.65025 2.63083 2.05778 2.63096 2.05777 2.63490 2.05562 2.63484 2.05560 2.05572 1.84444 2.32456 2.52893 2.77936 2.86833 2.86927 2.86897 2.07091 2.07031 2.07096 2.06578 2.07280 2.07190 2.07197 2.06519 2.07197 1.85919 1.94025 1.98712 1.89947 1.88010 1.89496 2.06527 2.14966 2.04717 2.14641 2.08962 2.04712 1.87002 1.92443 1.94212 1.89500 1.90946 1.92151 1.92724 1.95746 1.92906 1.88509 1.87918 1.88327 1.97887 1.92773 1.92089 1.87494 1.87852 1.87937 2.05697 2.13288 2.09331 2.11016 2.10533 2.11765 2.06020 2.11493 2.07976 2.08850 2.11456 2.08142 2.08721 2.09167 2.09635 2.09517 2.09206 2.09616 2.09496 2.09294 2.09515 2.09509 2.00439 2.16111 1.93076 2.19127 2.12776 1.78868 1.92254 1.92026 1.92798 1.92892 1.96744 1.93163 1.91491 1.93240 1.89313 1.89745 1.89343 1.95370 1.92592 1.90148 1.90264 1.89276 1.88584 1.92560 1.94997 1.90242 1.90423 1.88551 1.89474 -3.10505 0.26193 -1.03822 2.32876 1.10859 -1.80762 -1.01751 2.13302 1.02488 -2.10778 3.06678 -0.06587 -1.21587 0.84335 2.98073 3.00976 -1.21421 0.92318 0.95548 3.01469 -1.13111 2.04005 -1.31364 0.06901 -3.08177 -3.08131 0.05109 3.07681 -1.10298 0.99936 -1.16260 0.94080 3.04314 0.92735 3.03075 -1.15009 1.01895 3.12429 -1.08605 -1.04401 1.06132 3.13417 -3.12516 -1.01983 1.05302 2.98384 -0.16534 3.07924 -0.06210 -0.05495 3.08689 -0.13112 3.00274 -3.14060 -0.00013 0.00075 3.14122 3.14022 -0.00127 -0.00113 3.14057 -0.00020 3.14114 -3.14067 0.00068 0.00097 -3.14152 -3.14074 -0.00003 0.00001 -3.14156 -3.14134 0.00028 -0.00039 3.14118 -3.14109 0.00048 -3.08286 0.04935 3.11558 1.06373 -1.11568 1.04531 3.13383 -1.05998 3.09328 -1.10138 0.98799 -1.00044 1.08808 -3.10573 -1.21337 0.90893 2.97664 3.10627 -1.05461 1.01309 0.93875 3.06106 -1.15442 -0.93335 1.18821 -3.00105 1.02944 -3.13218 -1.03825 -3.08675 -0.96518 1.12875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002991 0.000489 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.202599e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 543 A 543 A 543 879 543 83 82 1855.0104990050 47 47 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.485446 0.000000 1.104026 2.087658 0.000000 1.466106 2.434951 2.100753 0.000000 1.542121 2.537188 2.152562 2.442934 0.000000 2.144159 2.837593 3.044473 2.607702 1.102948 0.000000 2.514568 2.904240 2.807846 3.787342 1.522726 2.145975 0.000000 3.473054 3.951610 3.771567 4.597682 2.164289 2.527182 1.095832 0.000000 2.810599 2.615551 3.263802 4.103713 2.186047 2.470935 1.096078 1.773386 0.000000 2.739867 3.147597 2.586928 4.122858 2.168332 3.066223 1.099482 1.772312 1.775147 0.000000 2.531620 3.865671 2.689537 2.972321 1.524641 2.158326 2.497686 2.690824 3.467111 2.796537 0.000000 2.812116 4.244341 3.031294 2.676271 2.202459 2.539809 3.477858 3.718695 4.348003 3.807873 1.095622 0.000000 3.486738 4.687560 3.710446 3.947333 2.166404 2.503293 2.732999 2.465237 3.720931 3.154280 1.095971 1.766548 0.000000 2.793712 4.120412 2.494056 3.407902 2.163822 3.072507 2.744071 3.014402 3.780555 2.590383 1.099120 1.771432 1.772256 0.000000 3.501092 2.391393 4.309200 3.584418 4.359147 4.065517 4.850197 5.725420 4.262204 5.363895 5.720725 5.850414 6.437175 6.235233 0.000000 2.448726 1.365456 3.331294 2.955727 3.086005 2.875849 3.469574 4.347017 2.910905 4.033451 4.531764 4.829207 5.196519 5.043627 1.383502 0.000000 4.849444 3.792512 5.753443 4.862102 5.415076 4.871355 5.809174 6.522272 5.087129 6.477927 6.801164 6.923129 7.364063 7.451683 1.560048 2.522808 0.000000 6.005738 4.959864 6.860058 5.819660 6.704129 6.158268 7.178566 7.913701 6.471025 7.808952 8.035071 8.052277 8.641284 8.676969 2.575025 3.798995 1.402624 0.000000 5.253985 4.288970 6.229919 5.440759 5.431115 4.737629 5.628757 6.145375 4.824747 6.435616 6.835454 7.067064 7.203986 7.578109 2.583774 2.936713 1.402454 2.404936 0.000000 7.231399 6.204731 8.136672 7.046252 7.769794 7.110847 8.178940 8.809326 7.415691 8.887807 9.102787 9.125448 9.609325 9.817019 3.864473 4.956582 2.434592 1.392171 2.783013 0.000000 6.107016 5.083829 6.860403 5.797793 7.016473 6.580706 7.587771 8.413738 6.949741 8.116537 8.286606 8.229963 8.998027 8.849864 2.755991 4.121473 2.154439 1.088932 3.392896 2.150432 0.000000 6.617801 5.680649 7.610840 6.735320 6.697856 5.918129 6.853507 7.255922 6.027114 7.704326 8.059279 8.265502 8.335227 8.856775 3.870210 4.328607 2.434254 2.782515 1.392248 2.414005 3.871443 0.000000 4.711902 3.844594 5.688569 5.100958 4.654691 3.960290 4.706164 5.139521 3.886580 5.564611 6.069611 6.415834 6.350076 6.815662 2.772334 2.574282 2.155312 3.393556 1.088925 3.871930 4.294592 2.149703 0.000000 7.494459 6.507152 8.464783 7.443920 7.767244 7.008041 8.038177 8.520995 7.225954 8.842139 9.113704 9.220669 9.473090 9.897380 4.372195 5.169589 2.812166 2.411278 2.411588 1.394330 3.396634 1.394292 3.396343 0.000000 8.132486 7.110043 9.005734 7.853567 8.754128 8.109020 9.211858 9.868044 8.461139 9.893283 10.058870 10.024736 10.599267 10.760510 4.728904 5.916090 3.417751 2.154283 3.870799 1.087788 2.476799 3.400419 4.959717 2.155507 0.000000 7.141795 6.281705 8.146043 7.351970 7.001183 6.171088 7.026574 7.275421 6.192319 7.931203 8.324020 8.594511 8.463392 9.157310 4.737356 4.961449 3.417385 3.870289 2.154224 3.400335 4.959218 1.087776 2.475462 2.155338 4.299617 0.000000 8.546279 7.576346 9.529278 8.482010 8.750204 7.948135 8.988519 9.406343 8.163532 9.820173 10.076592 10.178904 10.378667 10.890955 5.460033 6.232400 3.900006 3.397844 3.398063 2.155536 4.295091 2.155471 4.294443 1.087840 2.483581 2.483297 0.000000 3.821042 2.815392 4.399378 3.672977 5.021700 4.915315 5.637015 6.612141 5.176379 5.961124 6.233845 6.242243 7.095100 6.604760 1.358511 2.400636 2.528794 2.953556 3.800274 4.345516 2.594798 4.962147 4.117849 5.181660 4.981512 5.919380 6.245412 0.000000 3.267648 2.442976 3.674188 3.113359 4.641877 4.722372 5.323240 6.350748 5.012423 5.514169 5.733664 5.721445 6.676613 5.985074 1.978013 2.525679 3.387047 3.919446 4.554718 5.311313 3.529365 5.797674 4.699477 6.111902 5.943104 6.704135 7.184065 0.976032 0.000000 2.477361 3.008949 2.774123 1.352432 3.739875 3.924667 4.972715 5.863359 5.189114 5.165074 4.204150 3.795766 5.223341 4.460931 3.690121 3.518794 5.027469 5.718966 5.900233 7.016113 5.445889 7.165024 5.783078 7.652649 7.684320 7.925610 8.699559 3.281519 2.577271 0.000000 2.843862 2.945508 2.864032 2.279081 4.332518 4.669443 5.307375 6.309314 5.400843 5.320040 4.942526 4.714601 6.005475 5.007064 3.632526 3.628052 5.088973 5.687122 6.113598 7.055518 5.271340 7.404769 6.066116 7.813442 7.669154 8.234978 8.882046 2.887212 1.978303 1.230115 0.000000 3.609834 4.235348 3.961850 2.212464 4.616833 4.614795 5.999394 6.780707 6.272923 6.285220 4.838931 4.159238 5.771581 5.202243 4.496979 4.507946 5.604187 6.108505 6.482221 7.307030 5.780325 7.623143 6.468584 7.988471 7.875712 8.392859 8.977475 4.057659 3.522194 1.338226 2.284364 0.000000 4.918299 5.342460 5.152753 3.610433 6.046130 6.054397 7.379326 8.206563 7.592380 7.599166 6.267942 5.564334 7.216141 6.545519 5.260061 5.570861 6.275209 6.484219 7.327437 7.652081 5.936709 8.380980 7.488037 8.525466 8.039922 9.244610 9.476825 4.507960 4.011982 2.456656 2.842352 1.470790 0.000000 5.928448 6.498943 6.256766 4.496245 6.813897 6.673952 8.255294 8.961477 8.534901 8.580768 6.850589 5.982739 7.675996 7.242117 6.285390 6.584344 7.090043 7.224344 8.027857 8.237004 6.743940 8.952361 8.209600 9.047423 8.565258 9.760883 9.915532 5.697422 5.335226 3.624079 4.270544 2.330690 1.517854 0.000000 5.977279 6.774521 6.222347 4.547688 6.720652 6.642348 8.201549 8.832123 8.615379 8.493044 6.514285 5.557639 7.290440 6.861963 6.885496 6.985017 7.768272 8.045109 8.607593 9.073868 7.641203 9.577674 8.668944 9.791311 9.473228 10.319377 10.670250 6.396725 5.944460 3.853371 4.628414 2.564450 2.163181 1.095877 0.000000 6.916848 7.403146 7.194623 5.513041 7.871201 7.744835 9.292365 10.026218 9.543493 9.584454 7.917226 7.049408 8.756384 8.264572 7.047629 7.476283 7.793927 7.764369 8.807766 8.728908 7.176019 9.671871 9.077781 9.636386 8.935137 10.523848 10.465476 6.329857 5.996420 4.528213 4.989903 3.309275 2.150842 1.095563 1.778163 0.000000 5.966115 6.464262 6.474107 4.519775 6.717229 6.402126 8.167053 8.816857 8.380084 8.625519 6.852659 5.995466 7.593278 7.396757 5.982570 6.334336 6.585051 6.679708 7.433719 7.578689 6.296696 8.253058 7.660339 8.319193 7.904242 9.027880 9.135093 5.561874 5.367242 3.846891 4.628753 2.572410 2.163755 1.095905 1.781205 1.778379 0.000000 5.341397 5.347790 5.691189 4.196915 6.577989 6.489637 7.781271 8.676477 7.781928 8.048696 7.107467 6.544347 8.058506 7.440572 4.669515 5.340098 5.510471 5.449292 6.714721 6.585961 4.745846 7.669585 7.073468 7.613798 6.847828 8.626277 8.537661 3.724939 3.453001 3.007928 3.024885 2.451017 1.518350 2.494157 3.452639 2.758287 2.721285 0.000000 5.009694 4.810495 5.269974 4.102152 6.383618 6.405291 7.439859 8.408940 7.365256 7.616041 7.046845 6.629186 8.046663 7.286465 4.190368 4.902884 5.176685 5.152852 6.459465 6.390667 4.385329 7.487892 6.807881 7.458599 6.684448 8.474008 8.427785 3.050851 2.683408 2.863660 2.457300 2.806586 2.177293 3.460008 4.310252 3.751547 3.745982 1.093158 0.000000 5.321755 5.240793 5.869917 4.166102 6.418204 6.152122 7.624832 8.465699 7.547562 8.033320 7.055835 6.508211 7.927117 7.537218 4.193897 4.965161 4.794608 4.668007 5.942961 5.714810 4.055451 6.799644 6.373831 6.701256 5.984219 7.745790 7.591369 3.457311 3.442959 3.220678 3.460293 2.647628 2.160254 2.746485 3.739662 3.134304 2.515556 1.096877 1.783090 0.000000 6.420676 6.407269 6.720197 5.267731 7.665323 7.573960 8.872535 9.770194 8.868731 9.117816 8.146989 7.538505 9.097703 8.454257 5.616601 6.382824 6.339645 6.084724 7.580815 7.123921 5.276916 8.442089 8.023686 8.240697 7.232517 9.426647 9.103570 4.599132 4.384896 4.050551 3.981859 3.387654 2.142084 2.705734 3.725938 2.512256 3.019383 1.096402 1.776403 1.774972 0.000000 5.370951 5.877388 5.288932 4.251685 6.596174 6.836912 7.845371 8.711903 8.150414 7.858457 6.654521 5.984813 7.665613 6.687264 6.195227 6.398213 7.386718 7.634861 8.482239 8.875886 7.010653 9.617013 8.577330 9.793785 9.253742 10.490496 10.777699 5.300083 4.607991 3.029817 3.030596 2.448925 1.518194 2.494837 2.727109 2.752898 3.453674 2.528129 2.761903 3.474348 2.813792 0.000000 5.394789 6.151929 5.215843 4.279059 6.471206 6.780303 7.758687 8.549515 8.204957 7.730919 6.280168 5.534795 7.253363 6.244138 6.781820 6.784583 8.021769 8.401556 9.013645 9.645249 7.865227 10.184650 8.996330 10.470912 10.090371 10.994339 11.463119 6.025552 5.278933 3.274350 3.489612 2.654923 2.159569 2.735321 2.508549 3.107814 3.735103 3.474561 3.763638 4.299378 3.810813 1.096436 0.000000 5.019573 5.379883 4.806551 4.137036 6.379263 6.737554 7.484736 8.422348 7.735771 7.390399 6.560989 6.048110 7.624886 6.483603 5.843604 6.031013 7.146375 7.437820 8.283679 8.745076 6.786981 9.477471 8.357103 9.683311 9.150219 10.368387 10.701679 4.855671 4.064570 2.867687 2.449164 2.789260 2.174305 3.458846 3.743385 3.753125 4.308409 2.769480 2.553164 3.761250 3.163951 1.092854 1.783499 0.000000 6.442456 6.868226 6.361127 5.312492 7.681064 7.888424 8.928621 9.802097 9.204346 8.937869 7.738531 7.039772 8.738868 7.768136 6.985194 7.324868 8.088639 8.176167 9.247312 9.365547 7.456028 10.317145 9.431546 10.370868 9.630716 11.230275 11.317917 5.991946 5.370711 4.063535 3.975196 3.388187 2.142658 2.719132 3.047808 2.519423 3.733724 2.802499 3.130924 3.808952 2.643787 1.096442 1.774428 1.777434 0.000000 2.155040 3.202930 2.864489 1.011758 2.528331 2.402032 4.022294 4.640181 4.426340 4.521316 2.784428 2.234935 3.607328 3.458459 4.091742 3.458640 5.151930 6.103389 5.577830 7.221894 6.170443 6.781605 5.209326 7.519062 8.035889 7.321227 8.507694 4.340551 3.921064 2.026689 3.153131 2.315479 3.783222 4.335412 4.265617 5.413463 4.209822 4.505268 4.636179 4.334804 5.541823 4.592094 4.503088 4.699781 5.619135 0.000000 2.271153 1.087684 2.412739 3.349304 3.277131 3.748604 3.231525 4.305946 2.826864 3.174605 4.539846 5.037851 5.350019 4.579173 2.895422 2.099997 4.268255 5.363079 4.794209 6.610991 5.425357 6.156759 4.373879 6.948970 7.483265 6.757936 8.010158 3.122171 2.708679 3.720788 3.322991 5.021943 5.993853 7.269162 7.568641 8.110633 7.324954 5.910890 5.210383 5.915218 6.915869 6.340219 6.651629 5.680496 7.292636 4.200160 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:-1.049,2.1848,-.4045;.1105,1.7528,-1.2263;-1.8192,2.5409,-1.1108;-1.5967,1.0656,.3682;-.7302,3.3413,.5646;-.0661,2.9365,1.3466;.0055,4.4553,-.1678;.1754,5.306,.5017;.9783,4.126,-.5508;-.5891,4.8148,-1.02;-1.9987,3.8877,1.2103;-2.5631,3.132,1.7677;-1.7552,4.6966,1.9085;-2.6658,4.3007,.4405;1.5851,-.0845,-.8157;1.1955,1.2234,-.5884;2.9503,-.5519,-.2227;3.3675,-1.8846,-.3538;3.7948,.3398,.4545;4.5829,-2.3143,.1719;2.7258,-2.5926,-.876;5.0116,-.0816,.9836;3.4908,1.3794,.5669;5.4071,-1.4112,.8422;4.8893,-3.3521,.0606;5.6534,.6246,1.5057;6.3575,-1.7434,1.2542;.8184,-.9561,-1.5215;-.0701,-.6257,-1.7537;-2.0541,-.0707,-.2051;-1.9916,-.3021,-1.4116;-2.5636,-.8931,.7196;-3.066,-2.2323,.377;-3.4925,-2.778,1.7276;-4.2654,-2.1428,2.175;-3.9004,-3.7876,1.6062;-2.6387,-2.8282,2.4127;-1.9477,-3.0767,-.2076;-1.6457,-2.7255,-1.1978;-1.075,-3.0667,.4567;-2.2942,-4.1131,-.2979;-4.2612,-2.1172,-.552;-5.0197,-1.4558,-.1167;-3.9744,-1.7345,-1.5347;-4.7098,-3.1093,-.6812;-1.6492,1.1303,1.3765;.2276,2.0156,-2.2753; 0.3049049 0.1855559 0.1299150 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= 543 RedAO= T EigKep= 2.57D-06 NBF= 543 NBsUse= 543 1.00D-06 EigRej= -1.00D+00 NBFU= 543 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= 538 538 538 538 538 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1004.77679241604 -1004.77679242 1 0.7545 9.942883075530e+02 -6.047916444810e+03 2.193840845836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572261096 LenY= 1571965704 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7545 Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.60D-14 1.00D-09 XBig12= 3.64D+02 6.15D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.60D-14 1.00D-09 XBig12= 3.56D+01 8.86D-01. 141 vectors produced by pass 2 Test12= 7.60D-14 1.00D-09 XBig12= 4.40D-01 6.07D-02. 141 vectors produced by pass 3 Test12= 7.60D-14 1.00D-09 XBig12= 4.58D-03 6.19D-03. 141 vectors produced by pass 4 Test12= 7.60D-14 1.00D-09 XBig12= 3.90D-05 5.27D-04. 141 vectors produced by pass 5 Test12= 7.60D-14 1.00D-09 XBig12= 2.36D-07 3.59D-05. 101 vectors produced by pass 6 Test12= 7.60D-14 1.00D-09 XBig12= 1.25D-09 2.17D-06. 25 vectors produced by pass 7 Test12= 7.60D-14 1.00D-09 XBig12= 5.13D-12 1.11D-07. 3 vectors produced by pass 8 Test12= 7.60D-14 1.00D-09 XBig12= 3.06D-14 1.21D-08. 2 vectors produced by pass 9 Test12= 7.60D-14 1.00D-09 XBig12= 2.58D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 977 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.27 Bohr**3. 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Gaussian 16 7-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:1.0056,-.8552,1.7805;-.1004,-.6998,.8012;1.3614,-1.8963,1.6897;2.1154,.0526,1.4742;.5778,-.6313,3.2451;.3553,.443,3.3582;-.6859,-1.4234,3.5522;-.9554,-1.3187,4.6093;-1.5391,-1.0901,2.9504;-.5285,-2.493,3.3523;1.6895,-1.0228,4.2122;2.6219,-.4709,4.0494;1.3777,-.8424,5.2473;1.9151,-2.094,4.1135;-.6296,1.2311,-.5067;-.6925,.5248,.6813;-1.5057,2.5152,-.6384;-1.4312,3.3163,-1.7874;-2.3872,2.9043,.3806;-2.2069,4.4651,-1.9165;-.7525,3.0313,-2.5898;-3.1662,4.0519,.2598;-2.4615,2.2963,1.2809;-3.0764,4.8341,-.8909;-2.135,5.074,-2.8151;-3.8443,4.3377,1.0609;-3.6841,5.7311,-.9884;.1674,.8454,-1.537;.7716,.1063,-1.3337;2.771,.041,.2913;2.4582,-.6762,-.6578;3.7825,.9171,.3044;4.6165,1.1596,-.8826;5.5746,2.2319,-.3968;6.1578,1.8713,.458;6.2679,2.5002,-1.2015;5.0278,3.1324,-.0946;3.7634,1.6868,-2.0226;3.0882,.9219,-2.415;3.1722,2.5486,-1.6896;4.4206,2.0191,-2.8348;5.3741,-.1031,-1.2522;5.9317,-.4799,-.3866;4.7032,-.8861,-1.6141;6.0951,.1322,-2.0441;2.4237,.7204,2.1689;-.5959,-1.5424,.3242; chk=S-N-Boc-valinol_H4_radical Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 1 14 12 1 12 1 1 1 12 1 1 1 11 16 12 12 12 12 1 12 1 12 1 1 1 16 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 0 1 0 1 1 1 0 1 1 1 3 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_H4_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 954 A 954 1356 1020 83 82 1855.0104990050 47 47 47 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.485446 0.000000 1.104026 2.087658 0.000000 1.466106 2.434951 2.100753 0.000000 1.542121 2.537188 2.152562 2.442934 0.000000 2.144159 2.837593 3.044473 2.607702 1.102948 0.000000 2.514568 2.904240 2.807846 3.787342 1.522726 2.145975 0.000000 3.473054 3.951610 3.771567 4.597682 2.164289 2.527182 1.095832 0.000000 2.810599 2.615551 3.263802 4.103713 2.186047 2.470935 1.096078 1.773386 0.000000 2.739867 3.147597 2.586928 4.122858 2.168332 3.066223 1.099482 1.772312 1.775147 0.000000 2.531620 3.865671 2.689537 2.972321 1.524641 2.158326 2.497686 2.690824 3.467111 2.796537 0.000000 2.812116 4.244341 3.031294 2.676271 2.202459 2.539809 3.477858 3.718695 4.348003 3.807873 1.095622 0.000000 3.486738 4.687560 3.710446 3.947333 2.166404 2.503293 2.732999 2.465237 3.720931 3.154280 1.095971 1.766548 0.000000 2.793712 4.120412 2.494056 3.407902 2.163822 3.072507 2.744071 3.014402 3.780555 2.590383 1.099120 1.771432 1.772256 0.000000 3.501092 2.391393 4.309200 3.584418 4.359147 4.065517 4.850197 5.725420 4.262204 5.363895 5.720725 5.850414 6.437175 6.235233 0.000000 2.448726 1.365456 3.331294 2.955727 3.086005 2.875849 3.469574 4.347017 2.910905 4.033451 4.531764 4.829207 5.196519 5.043627 1.383502 0.000000 4.849444 3.792512 5.753443 4.862102 5.415076 4.871355 5.809174 6.522272 5.087129 6.477927 6.801164 6.923129 7.364063 7.451683 1.560048 2.522808 0.000000 6.005738 4.959864 6.860058 5.819660 6.704129 6.158268 7.178566 7.913701 6.471025 7.808952 8.035071 8.052277 8.641284 8.676969 2.575025 3.798995 1.402624 0.000000 5.253985 4.288970 6.229919 5.440759 5.431115 4.737629 5.628757 6.145375 4.824747 6.435616 6.835454 7.067064 7.203986 7.578109 2.583774 2.936713 1.402454 2.404936 0.000000 7.231399 6.204731 8.136672 7.046252 7.769794 7.110847 8.178940 8.809326 7.415691 8.887807 9.102787 9.125448 9.609325 9.817019 3.864473 4.956582 2.434592 1.392171 2.783013 0.000000 6.107016 5.083829 6.860403 5.797793 7.016473 6.580706 7.587771 8.413738 6.949741 8.116537 8.286606 8.229963 8.998027 8.849864 2.755991 4.121473 2.154439 1.088932 3.392896 2.150432 0.000000 6.617801 5.680649 7.610840 6.735320 6.697856 5.918129 6.853507 7.255922 6.027114 7.704326 8.059279 8.265502 8.335227 8.856775 3.870210 4.328607 2.434254 2.782515 1.392248 2.414005 3.871443 0.000000 4.711902 3.844594 5.688569 5.100958 4.654691 3.960290 4.706164 5.139521 3.886580 5.564611 6.069611 6.415834 6.350076 6.815662 2.772334 2.574282 2.155312 3.393556 1.088925 3.871930 4.294592 2.149703 0.000000 7.494459 6.507152 8.464783 7.443920 7.767244 7.008041 8.038177 8.520995 7.225954 8.842139 9.113704 9.220669 9.473090 9.897380 4.372195 5.169589 2.812166 2.411278 2.411588 1.394330 3.396634 1.394292 3.396343 0.000000 8.132486 7.110043 9.005734 7.853567 8.754128 8.109020 9.211858 9.868044 8.461139 9.893283 10.058870 10.024736 10.599267 10.760510 4.728904 5.916090 3.417751 2.154283 3.870799 1.087788 2.476799 3.400419 4.959717 2.155507 0.000000 7.141795 6.281705 8.146043 7.351970 7.001183 6.171088 7.026574 7.275421 6.192319 7.931203 8.324020 8.594511 8.463392 9.157310 4.737356 4.961449 3.417385 3.870289 2.154224 3.400335 4.959218 1.087776 2.475462 2.155338 4.299617 0.000000 8.546279 7.576346 9.529278 8.482010 8.750204 7.948135 8.988519 9.406343 8.163532 9.820173 10.076592 10.178904 10.378667 10.890955 5.460033 6.232400 3.900006 3.397844 3.398063 2.155536 4.295091 2.155471 4.294443 1.087840 2.483581 2.483297 0.000000 3.821042 2.815392 4.399378 3.672977 5.021700 4.915315 5.637015 6.612141 5.176379 5.961124 6.233845 6.242243 7.095100 6.604760 1.358511 2.400636 2.528794 2.953556 3.800274 4.345516 2.594798 4.962147 4.117849 5.181660 4.981512 5.919380 6.245412 0.000000 3.267648 2.442976 3.674188 3.113359 4.641877 4.722372 5.323240 6.350748 5.012423 5.514169 5.733664 5.721445 6.676613 5.985074 1.978013 2.525679 3.387047 3.919446 4.554718 5.311313 3.529365 5.797674 4.699477 6.111902 5.943104 6.704135 7.184065 0.976032 0.000000 2.477361 3.008949 2.774123 1.352432 3.739875 3.924667 4.972715 5.863359 5.189114 5.165074 4.204150 3.795766 5.223341 4.460931 3.690121 3.518794 5.027469 5.718966 5.900233 7.016113 5.445889 7.165024 5.783078 7.652649 7.684320 7.925610 8.699559 3.281519 2.577271 0.000000 2.843862 2.945508 2.864032 2.279081 4.332518 4.669443 5.307375 6.309314 5.400843 5.320040 4.942526 4.714601 6.005475 5.007064 3.632526 3.628052 5.088973 5.687122 6.113598 7.055518 5.271340 7.404769 6.066116 7.813442 7.669154 8.234978 8.882046 2.887212 1.978303 1.230115 0.000000 3.609834 4.235348 3.961850 2.212464 4.616833 4.614795 5.999394 6.780707 6.272923 6.285220 4.838931 4.159238 5.771581 5.202243 4.496979 4.507946 5.604187 6.108505 6.482221 7.307030 5.780325 7.623143 6.468584 7.988471 7.875712 8.392859 8.977475 4.057659 3.522194 1.338226 2.284364 0.000000 4.918299 5.342460 5.152753 3.610433 6.046130 6.054397 7.379326 8.206563 7.592380 7.599166 6.267942 5.564334 7.216141 6.545519 5.260061 5.570861 6.275209 6.484219 7.327437 7.652081 5.936709 8.380980 7.488037 8.525466 8.039922 9.244610 9.476825 4.507960 4.011982 2.456656 2.842352 1.470790 0.000000 5.928448 6.498943 6.256766 4.496245 6.813897 6.673952 8.255294 8.961477 8.534901 8.580768 6.850589 5.982739 7.675996 7.242117 6.285390 6.584344 7.090043 7.224344 8.027857 8.237004 6.743940 8.952361 8.209600 9.047423 8.565258 9.760883 9.915532 5.697422 5.335226 3.624079 4.270544 2.330690 1.517854 0.000000 5.977279 6.774521 6.222347 4.547688 6.720652 6.642348 8.201549 8.832123 8.615379 8.493044 6.514285 5.557639 7.290440 6.861963 6.885496 6.985017 7.768272 8.045109 8.607593 9.073868 7.641203 9.577674 8.668944 9.791311 9.473228 10.319377 10.670250 6.396725 5.944460 3.853371 4.628414 2.564450 2.163181 1.095877 0.000000 6.916848 7.403146 7.194623 5.513041 7.871201 7.744835 9.292365 10.026218 9.543493 9.584454 7.917226 7.049408 8.756384 8.264572 7.047629 7.476283 7.793927 7.764369 8.807766 8.728908 7.176019 9.671871 9.077781 9.636386 8.935137 10.523848 10.465476 6.329857 5.996420 4.528213 4.989903 3.309275 2.150842 1.095563 1.778163 0.000000 5.966115 6.464262 6.474107 4.519775 6.717229 6.402126 8.167053 8.816857 8.380084 8.625519 6.852659 5.995466 7.593278 7.396757 5.982570 6.334336 6.585051 6.679708 7.433719 7.578689 6.296696 8.253058 7.660339 8.319193 7.904242 9.027880 9.135093 5.561874 5.367242 3.846891 4.628753 2.572410 2.163755 1.095905 1.781205 1.778379 0.000000 5.341397 5.347790 5.691189 4.196915 6.577989 6.489637 7.781271 8.676477 7.781928 8.048696 7.107467 6.544347 8.058506 7.440572 4.669515 5.340098 5.510471 5.449292 6.714721 6.585961 4.745846 7.669585 7.073468 7.613798 6.847828 8.626277 8.537661 3.724939 3.453001 3.007928 3.024885 2.451017 1.518350 2.494157 3.452639 2.758287 2.721285 0.000000 5.009694 4.810495 5.269974 4.102152 6.383618 6.405291 7.439859 8.408940 7.365256 7.616041 7.046845 6.629186 8.046663 7.286465 4.190368 4.902884 5.176685 5.152852 6.459465 6.390667 4.385329 7.487892 6.807881 7.458599 6.684448 8.474008 8.427785 3.050851 2.683408 2.863660 2.457300 2.806586 2.177293 3.460008 4.310252 3.751547 3.745982 1.093158 0.000000 5.321755 5.240793 5.869917 4.166102 6.418204 6.152122 7.624832 8.465699 7.547562 8.033320 7.055835 6.508211 7.927117 7.537218 4.193897 4.965161 4.794608 4.668007 5.942961 5.714810 4.055451 6.799644 6.373831 6.701256 5.984219 7.745790 7.591369 3.457311 3.442959 3.220678 3.460293 2.647628 2.160254 2.746485 3.739662 3.134304 2.515556 1.096877 1.783090 0.000000 6.420676 6.407269 6.720197 5.267731 7.665323 7.573960 8.872535 9.770194 8.868731 9.117816 8.146989 7.538505 9.097703 8.454257 5.616601 6.382824 6.339645 6.084724 7.580815 7.123921 5.276916 8.442089 8.023686 8.240697 7.232517 9.426647 9.103570 4.599132 4.384896 4.050551 3.981859 3.387654 2.142084 2.705734 3.725938 2.512256 3.019383 1.096402 1.776403 1.774972 0.000000 5.370951 5.877388 5.288932 4.251685 6.596174 6.836912 7.845371 8.711903 8.150414 7.858457 6.654521 5.984813 7.665613 6.687264 6.195227 6.398213 7.386718 7.634861 8.482239 8.875886 7.010653 9.617013 8.577330 9.793785 9.253742 10.490496 10.777699 5.300083 4.607991 3.029817 3.030596 2.448925 1.518194 2.494837 2.727109 2.752898 3.453674 2.528129 2.761903 3.474348 2.813792 0.000000 5.394789 6.151929 5.215843 4.279059 6.471206 6.780303 7.758687 8.549515 8.204957 7.730919 6.280168 5.534795 7.253363 6.244138 6.781820 6.784583 8.021769 8.401556 9.013645 9.645249 7.865227 10.184650 8.996330 10.470912 10.090371 10.994339 11.463119 6.025552 5.278933 3.274350 3.489612 2.654923 2.159569 2.735321 2.508549 3.107814 3.735103 3.474561 3.763638 4.299378 3.810813 1.096436 0.000000 5.019573 5.379883 4.806551 4.137036 6.379263 6.737554 7.484736 8.422348 7.735771 7.390399 6.560989 6.048110 7.624886 6.483603 5.843604 6.031013 7.146375 7.437820 8.283679 8.745076 6.786981 9.477471 8.357103 9.683311 9.150219 10.368387 10.701679 4.855671 4.064570 2.867687 2.449164 2.789260 2.174305 3.458846 3.743385 3.753125 4.308409 2.769480 2.553164 3.761250 3.163951 1.092854 1.783499 0.000000 6.442456 6.868226 6.361127 5.312492 7.681064 7.888424 8.928621 9.802097 9.204346 8.937869 7.738531 7.039772 8.738868 7.768136 6.985194 7.324868 8.088639 8.176167 9.247312 9.365547 7.456028 10.317145 9.431546 10.370868 9.630716 11.230275 11.317917 5.991946 5.370711 4.063535 3.975196 3.388187 2.142658 2.719132 3.047808 2.519423 3.733724 2.802499 3.130924 3.808952 2.643787 1.096442 1.774428 1.777434 0.000000 2.155040 3.202930 2.864489 1.011758 2.528331 2.402032 4.022294 4.640181 4.426340 4.521316 2.784428 2.234935 3.607328 3.458459 4.091742 3.458640 5.151930 6.103389 5.577830 7.221894 6.170443 6.781605 5.209326 7.519062 8.035889 7.321227 8.507694 4.340551 3.921064 2.026689 3.153131 2.315479 3.783222 4.335412 4.265617 5.413463 4.209822 4.505268 4.636179 4.334804 5.541823 4.592094 4.503088 4.699781 5.619135 0.000000 2.271153 1.087684 2.412739 3.349304 3.277131 3.748604 3.231525 4.305946 2.826864 3.174605 4.539846 5.037851 5.350019 4.579173 2.895422 2.099997 4.268255 5.363079 4.794209 6.610991 5.425357 6.156759 4.373879 6.948970 7.483265 6.757936 8.010158 3.122171 2.708679 3.720788 3.322991 5.021943 5.993853 7.269162 7.568641 8.110633 7.324954 5.910890 5.210383 5.915218 6.915869 6.340219 6.651629 5.680496 7.292636 4.200160 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:-1.049,2.1848,-.4045;.1105,1.7528,-1.2263;-1.8192,2.5409,-1.1108;-1.5967,1.0656,.3682;-.7302,3.3413,.5646;-.0661,2.9365,1.3466;.0055,4.4553,-.1678;.1754,5.306,.5017;.9783,4.126,-.5508;-.5891,4.8148,-1.02;-1.9987,3.8877,1.2103;-2.5631,3.132,1.7677;-1.7552,4.6966,1.9085;-2.6658,4.3007,.4405;1.5851,-.0845,-.8157;1.1955,1.2234,-.5884;2.9503,-.5519,-.2227;3.3675,-1.8846,-.3538;3.7948,.3398,.4545;4.5829,-2.3143,.1719;2.7258,-2.5926,-.876;5.0116,-.0816,.9836;3.4908,1.3794,.5669;5.4071,-1.4112,.8422;4.8893,-3.3521,.0606;5.6534,.6246,1.5057;6.3575,-1.7434,1.2542;.8184,-.9561,-1.5215;-.0701,-.6257,-1.7537;-2.0541,-.0707,-.2051;-1.9916,-.3021,-1.4116;-2.5636,-.8931,.7196;-3.066,-2.2323,.377;-3.4925,-2.778,1.7276;-4.2654,-2.1428,2.175;-3.9004,-3.7876,1.6062;-2.6387,-2.8282,2.4127;-1.9477,-3.0767,-.2076;-1.6457,-2.7255,-1.1978;-1.075,-3.0667,.4567;-2.2942,-4.1131,-.2979;-4.2612,-2.1172,-.552;-5.0197,-1.4558,-.1167;-3.9744,-1.7345,-1.5347;-4.7098,-3.1093,-.6812;-1.6492,1.1303,1.3765;.2276,2.0156,-2.2753; 0.3049049 0.1855559 0.1299150 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= 954 RedAO= T EigKep= 1.35D-06 NBF= 954 NBsUse= 952 1.00D-06 EigRej= 9.91D-07 NBFU= 952 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= 991 989 989 990 991 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1004.88760335703 -1004.95101480460 -0.063411447564 -1005.01301727462 -0.062002470019 -1005.01408717404 -0.001069899419 -1005.01433308721 -0.000245913169 -1005.01435765528 -0.000024568076 -1005.01435809892 -0.000000443634 -1005.01435823148 -0.000000132565 -1005.01435824655 -0.000000015071 -1005.01435825011 -0.000000003560 -1005.01435825075 -0.000000000638 -1005.01435825083 -0.000000000083 -1005.01435825083 0.000000000006 -1005.01435825083 -0.000000000007 -1005.01435825 14 0.7551 1.000919482892e+03 -6.055675615820e+03 2.194731275672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570760856 LenY= 1569719436 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C H N C H C H H H C H H H B O C C C C H C H C H H H O H C O O C C H H H C H H H C H H H H H 13 13 1 14 13 1 13 1 1 1 13 1 1 1 11 17 13 13 13 13 1 13 1 13 1 1 1 17 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.02919 0.11884 0.00103 0.04202 0.03535 -0.00076 0.00645 0.00015 0.00067 -0.00015 0.00035 0.00003 0.00115 0.00008 0.02409 0.01894 -0.00159 0.00011 0.00057 -0.00013 -0.00002 0.00000 0.00005 0.00015 -0.00000 0.00002 -0.00001 0.00383 -0.00025 -0.00064 0.01742 0.00622 0.00001 0.00008 0.00000 0.00002 0.00000 0.00016 0.00002 0.00000 0.00004 0.00003 -0.00000 0.00003 0.00002 0.00010 -0.01938 -32.81902 133.60193 4.58378 13.57638 39.73661 -3.38583 7.25173 0.66053 2.98694 -0.66254 0.38838 0.12314 5.13275 0.36039 34.54832 -11.48052 -1.78538 0.12848 0.63702 -0.14262 -0.07029 0.00140 0.21664 0.17402 -0.00473 0.06736 -0.02651 -2.31938 -1.11436 -0.71824 -10.55932 -3.76837 0.01151 0.08773 0.01101 0.10031 0.02207 0.18121 0.06885 0.00089 0.19596 0.03151 -0.01273 0.12353 0.09958 0.43252 -86.60907 -11.71064 47.67249 1.63561 4.84439 14.17901 -1.20815 2.58760 0.23570 1.06581 -0.23641 0.13858 0.04394 1.83149 0.12860 12.32770 -4.09654 -0.63707 0.04584 0.22730 -0.05089 -0.02508 0.00050 0.07730 0.06209 -0.00169 0.02403 -0.00946 -0.82761 -0.39763 -0.25629 -3.76783 -1.34465 0.00411 0.03130 0.00393 0.03579 0.00787 0.06466 0.02457 0.00032 0.06992 0.01124 -0.00454 0.04408 0.03553 0.15434 -30.90427 -10.94725 44.56481 1.52899 4.52859 13.25471 -1.12939 2.41892 0.22033 0.99633 -0.22100 0.12955 0.04108 1.71210 0.12021 11.52408 -3.82949 -0.59554 0.04286 0.21249 -0.04757 -0.02345 0.00047 0.07226 0.05805 -0.00158 0.02247 -0.00884 -0.77366 -0.37171 -0.23958 -3.52221 -1.25699 0.00384 0.02926 0.00367 0.03346 0.00736 0.06045 0.02296 0.00030 0.06537 0.01051 -0.00425 0.04120 0.03322 0.14427 -28.88967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.001906 -0.302561 0.016652 0.007641 -0.029053 -0.005041 -0.002857 -0.002414 -0.004452 -0.003755 0.000660 0.000695 -0.000542 0.001284 0.001603 -0.004463 0.001568 0.000185 0.001630 0.000448 -0.000125 0.001303 0.004038 0.000530 0.000185 0.000862 0.000423 -0.006544 -0.010626 0.004862 -0.002300 -0.004743 -0.000257 -0.000063 0.000127 -0.000055 -0.000298 -0.000634 -0.000903 -0.000897 -0.000359 0.000450 0.000813 0.000891 0.000244 -0.002299 -0.065067 -0.007653 0.808636 -0.003522 -0.003527 0.008190 -0.003730 0.007145 0.003688 0.011529 0.007991 0.000239 -0.001308 0.000219 0.000039 0.013394 0.136694 0.001103 0.000200 -0.000074 0.000330 0.001384 -0.000455 -0.002616 -0.000656 0.000203 -0.000557 -0.000182 -0.002491 0.023509 -0.001897 0.020842 0.003490 0.001355 0.000248 -0.000025 0.000268 0.000282 0.001603 0.002405 0.001642 0.000940 0.000154 -0.000189 0.000154 0.000246 -0.004564 -0.010937 0.009559 -0.506075 -0.013130 -0.004113 0.020863 0.008771 -0.004287 -0.001275 -0.007076 -0.004237 -0.000899 0.000614 0.000323 -0.001322 -0.014997 -0.132231 -0.002671 -0.000385 -0.001556 -0.000778 -0.001258 -0.000848 -0.001422 0.000126 -0.000388 -0.000305 -0.000241 0.009036 -0.012883 -0.002965 -0.018542 0.001253 -0.001097 -0.000185 -0.000102 -0.000213 0.000016 -0.000969 -0.001502 -0.000745 -0.000581 -0.000604 -0.000624 -0.001044 -0.000490 0.006863 0.076005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -0.003967 0.659340 -0.009759 0.034110 0.004851 -0.001919 -0.003897 0.000572 0.006605 -0.003492 -0.005202 -0.000784 -0.001028 -0.002840 -0.027346 0.269221 -0.003320 -0.001651 -0.001189 -0.000939 -0.001583 -0.000875 -0.000884 -0.000654 -0.000604 -0.000288 -0.000428 -0.011938 -0.002409 0.005013 0.038710 0.000028 0.001767 0.000684 0.000566 0.000477 0.000502 0.001028 0.001373 0.000615 0.000605 0.001193 0.000870 0.001641 0.000755 0.001956 0.028074 -0.016683 0.152024 -0.003704 -0.035832 0.004574 0.001812 -0.003728 -0.000218 0.001056 0.000054 -0.004783 -0.002992 -0.001202 -0.001278 -0.004198 0.072257 0.001492 0.000191 0.001687 0.000561 0.000134 0.001091 0.003622 -0.000240 0.000168 0.000717 0.000301 0.021597 0.000346 -0.005946 -0.013423 0.001100 -0.000533 -0.000478 -0.000524 -0.000251 -0.000406 -0.000236 -0.000044 -0.000229 -0.000100 -0.000236 -0.000319 0.000166 -0.000075 -0.005307 -0.012647 0.004064 0.332364 0.002431 -0.026286 0.046402 0.004648 0.007455 0.002975 0.007389 0.000334 0.004498 0.001160 0.002286 0.001303 0.007740 0.126434 -0.000679 -0.000871 -0.001783 -0.000131 -0.000145 -0.000154 -0.000184 -0.000260 -0.000148 -0.000135 -0.000171 -0.015608 0.007312 -0.002221 -0.017086 -0.008730 -0.000598 -0.000578 -0.000440 -0.000346 -0.000719 -0.000609 -0.000042 -0.001017 -0.000240 -0.000289 -0.000164 0.000139 -0.000068 -0.000997 -0.022230 0.818 0.1583 0.553 -0.025 0.9703 -0.2407 -0.5747 0.183 0.7976 -0.014 -0.0086 0.0225 -1.872 -1.148 3.021 -0.668 -0.41 1.078 -0.625 -0.383 1.008 1 C 13 0.8951 -0.437 0.0886 -0.1704 -0.1516 0.9736 0.412 0.8866 0.2102 -0.6094 -0.5844 1.1938 -81.774 -78.427 160.201 -29.179 -27.985 57.164 -27.277 -26.16 53.437 2 C 13 0.0647 -0.1711 0.9831 0.3908 0.9109 0.1328 0.9182 -0.3756 -0.1258 -0.0138 -0.0074 0.0212 -7.362 -3.924 11.285 -2.627 -1.4 4.027 -2.456 -1.309 3.764 3 H 1 0.741 -0.299 0.6013 -0.1581 0.7925 0.589 0.6526 0.5315 -0.54 -0.0352 -0.0299 0.0651 -1.358 -1.152 2.509 -0.484 -0.411 0.895 -0.453 -0.384 0.837 4 N 14 -0.2159 0.7456 -0.6304 0.9737 0.1163 -0.196 0.0728 0.6562 0.7511 -0.0324 -0.0294 0.0618 -4.354 -3.944 8.299 -1.554 -1.407 2.961 -1.452 -1.316 2.768 5 C 13 0.6947 0.668 -0.2669 0.7155 -0.6798 0.1609 0.0739 0.3027 0.9502 -0.0076 -0.0028 0.0104 -4.046 -1.499 5.545 -1.444 -0.535 1.979 -1.349 -0.5 1.85 6 H 1 0.3475 -0.3302 0.8776 0.8818 0.4334 -0.1861 -0.3189 0.8385 0.4418 -0.0086 -0.004 0.0126 -1.15 -0.535 1.685 -0.41 -0.191 0.601 -0.384 -0.178 0.562 7 C 13 0.6105 -0.3646 0.7031 0.79 0.2167 -0.5735 0.0567 0.9056 0.4203 -0.003 -0.0021 0.0051 -1.604 -1.119 2.724 -0.572 -0.399 0.972 -0.535 -0.373 0.909 8 H 1 0.2972 -0.3899 0.8716 0.905 -0.1759 -0.3873 0.3043 0.9039 0.3006 -0.01 -0.0062 0.0162 -5.347 -3.302 8.649 -1.908 -1.178 3.086 -1.784 -1.101 2.885 9 H 1 0.9281 0.2612 -0.2652 0.2617 0.0485 0.9639 -0.2647 0.9641 0.0233 -0.0048 -0.0042 0.009 -2.536 -2.244 4.78 -0.905 -0.801 1.706 -0.846 -0.748 1.594 10 H 1 0.5449 -0.1656 0.822 0.5699 0.7923 -0.2182 0.6151 -0.5873 -0.526 -0.005 -0.0047 0.0097 -0.668 -0.636 1.304 -0.238 -0.227 0.465 -0.223 -0.212 0.435 11 C 13 0.6122 -0.3196 0.7233 0.4011 0.9138 0.0643 -0.6814 0.2508 0.6876 -0.0024 -0.0016 0.004 -1.297 -0.838 2.135 -0.463 -0.299 0.762 -0.433 -0.28 0.712 12 H 1 0.1109 -0.6835 0.7215 0.9154 0.353 0.1937 -0.387 0.6389 0.6648 -0.002 -0.0012 0.0032 -1.082 -0.637 1.718 -0.386 -0.227 0.613 -0.361 -0.212 0.573 13 H 1 0.4661 0.7818 -0.4141 0.4952 0.1573 0.8544 0.7331 -0.6033 -0.3138 -0.0023 -0.0018 0.0042 -1.251 -0.973 2.224 -0.446 -0.347 0.793 -0.417 -0.324 0.742 14 H 1 0.7048 0.6324 -0.3216 0.3518 0.082 0.9325 -0.616 0.7703 0.1647 -0.021 -0.0159 0.0369 -3.599 -2.722 6.321 -1.284 -0.971 2.255 -1.2 -0.908 2.108 15 B 11 0.6768 -0.6398 0.3641 -0.4518 0.0295 0.8916 0.5812 0.768 0.2691 -0.2201 -0.1647 0.3847 15.924 11.915 -27.839 5.682 4.251 -9.934 5.312 3.974 -9.286 16 O 17 -0.3957 -0.1625 0.9039 0.5615 0.736 0.3781 0.7267 -0.6572 0.2 -0.0032 -0.0018 0.005 -0.43 -0.239 0.668 -0.153 -0.085 0.238 -0.143 -0.08 0.223 17 C 13 0.5897 0.7058 0.3926 -0.4875 -0.0765 0.8698 -0.6439 0.7043 -0.2989 -0.0017 -4.0E-4 0.0021 -0.223 -0.056 0.279 -0.08 -0.02 0.1 -0.074 -0.019 0.093 18 C 13 -0.2009 0.461 0.8644 0.6221 0.7416 -0.2509 0.7567 -0.4873 0.4358 -0.0029 -5.0E-4 0.0034 -0.389 -0.063 0.452 -0.139 -0.022 0.161 -0.13 -0.021 0.151 19 C 13 -0.4678 -0.2375 0.8513 0.495 0.7276 0.4749 0.7322 -0.6436 0.2228 -0.001 -4.0E-4 0.0014 -0.141 -0.053 0.194 -0.05 -0.019 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1.48262 1.49531 1.49960 1.50218 1.50669 1.51379 1.52171 1.52689 1.53611 1.54094 1.54670 1.54933 1.56326 1.56943 1.57886 1.58318 1.59321 1.60586 1.60784 1.61281 1.62353 1.62926 1.63469 1.63794 1.64600 1.65487 1.65872 1.67044 1.67874 1.68139 1.68380 1.69406 1.70414 1.71488 1.71946 1.72752 1.73150 1.74719 1.75638 1.75876 1.76657 1.77829 1.78982 1.79746 1.79964 1.80924 1.81383 1.82062 1.83633 1.83925 1.84552 1.85419 1.86543 1.87280 1.88531 1.90222 1.90955 1.91118 1.92799 1.93419 1.93472 1.94444 1.96075 1.96441 1.97464 1.98500 1.99783 2.00357 2.01989 2.02165 2.02921 2.03220 2.03910 2.04706 2.06112 2.06480 2.08567 2.08733 2.09110 2.09938 2.10048 2.11191 2.11927 2.12587 2.13129 2.14004 2.15235 2.16037 2.16229 2.17114 2.17694 2.17927 2.20086 2.21196 2.22377 2.23342 2.24568 2.26306 2.27771 2.29983 2.31291 2.32852 2.33819 2.35422 2.35945 2.37657 2.38498 2.41034 2.42585 2.42883 2.43714 2.44798 2.46571 2.48823 2.50444 2.52333 2.52533 2.53715 2.53936 2.54995 2.57670 2.58494 2.59982 2.62491 2.63302 2.64917 2.68768 2.71783 2.80792 2.83282 2.85471 2.86683 2.89537 2.91131 2.94970 2.97485 2.98188 2.99703 3.00230 3.03593 3.04352 3.04757 3.04908 3.06303 3.06778 3.09393 3.10530 3.11639 3.11918 3.14228 3.14923 3.17550 3.19664 3.20165 3.21678 3.24770 3.24919 3.25407 3.27291 3.27930 3.29070 3.29810 3.30350 3.30505 3.34129 3.35117 3.35785 3.36466 3.37751 3.37829 3.39188 3.40056 3.41390 3.42345 3.42961 3.43964 3.45277 3.45727 3.47159 3.47704 3.49053 3.49267 3.49703 3.50114 3.51443 3.51932 3.53258 3.53690 3.54131 3.55808 3.56498 3.57720 3.57850 3.59689 3.61257 3.61907 3.62723 3.65152 3.66881 3.67691 3.69672 3.71110 3.72449 3.73112 3.73809 3.75439 3.77154 3.78134 3.78990 3.81337 3.82505 3.84164 3.85217 3.85606 3.86703 3.87218 3.87665 3.88488 3.88936 3.91432 3.92432 3.94440 3.96024 3.96269 3.96388 3.98337 3.98886 3.99281 4.00068 4.00960 4.02156 4.04708 4.05909 4.06242 4.08054 4.09315 4.10024 4.11504 4.12062 4.12150 4.12443 4.12629 4.13955 4.14504 4.14941 4.16559 4.17259 4.18624 4.18825 4.19342 4.20040 4.20510 4.20967 4.21914 4.22361 4.23388 4.23840 4.25442 4.25691 4.26558 4.26937 4.27463 4.27743 4.29835 4.30160 4.31144 4.31844 4.32077 4.34065 4.35055 4.35851 4.37044 4.37619 4.39089 4.40335 4.41179 4.44687 4.44985 4.47219 4.47939 4.53459 4.54778 4.58757 4.59001 4.60984 4.61330 4.66109 4.73654 4.74875 4.77098 4.77821 4.78277 4.78843 4.80467 4.82380 4.83850 4.85385 4.87280 4.87942 4.89486 4.90184 4.92468 4.96229 4.97640 4.99490 5.00827 5.06619 5.14848 5.20912 5.29708 5.31095 5.37796 5.42018 5.43699 5.50870 5.53976 5.63902 5.67608 5.72399 6.00665 6.04635 6.19598 6.22290 6.99302 7.00371 7.00926 7.01374 7.08664 7.09542 7.12196 7.13526 7.13578 7.13771 7.14067 7.14445 7.15220 7.15708 7.16079 7.17298 7.17807 7.18095 7.18588 7.19109 7.19825 7.21983 7.23032 7.23363 7.24143 7.24457 7.24868 7.27662 7.28163 7.28851 7.29315 7.29548 7.31054 7.31927 7.32407 7.32754 7.34107 7.34547 7.34977 7.36299 7.38132 7.38993 7.39716 7.40246 7.40640 7.41813 7.43779 7.46343 7.47313 7.48171 7.51565 7.51930 7.52704 7.54137 7.56021 7.56191 7.58828 7.61336 7.62811 7.62945 7.63021 7.66034 7.67584 7.69593 7.69930 7.71330 7.73117 7.75375 7.78101 7.80032 7.81179 7.83326 7.83736 7.84656 7.87649 7.88710 7.90620 8.01534 8.11266 8.44165 10.39987 10.47891 10.54976 10.74159 10.82299 14.47902 14.49392 14.52271 14.52774 14.53009 14.53295 14.55105 14.57780 14.59516 14.60373 14.60937 14.63221 14.65059 14.66507 14.72736 14.77081 14.78001 14.84293 14.90216 14.90650 15.45650 23.74493 23.96428 23.99114 24.03538 24.05118 24.13563 24.13678 24.15235 24.16953 24.18574 24.19599 24.21004 24.25116 24.25589 24.29337 24.30451 35.91906 50.09401 50.15923 50.19368 50.23030 2-A. -2.2630 1.5919 2.9588 4.0509 -125.0177 -116.6307 -135.9098 2.0708 -0.3769 -1.2793 0.8351 9.2220 -10.0571 2.0708 -0.3769 -1.2793 -11.8490 -6.6133 -0.8562 -28.8225 -34.8570 39.5061 -12.2817 16.0827 5.2947 2.1862 -6468.9748 -3982.6865 -824.8979 12.1381 172.4053 32.6092 24.8272 -30.1879 -4.9284 -1671.1465 -1314.7373 -823.5810 -15.9114 -1.0741 21.0418 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON203 GRUFOR 2022-05-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-1005.0143583 S2=0.75512 S2-1=0. S2A=0.750019 RMSD=4.468e-09 Dipole=0.8933049,0.1075193,1.3154777 Quadrupole=2.1154269,-1.9881598,-0.1272671,0.5684002,-3.9843794,-5.880858 PG=C01 [X(C16H25B1N1O4)] 0 1.00560752 -0.8551533766 1.7805081054 0 -0.1004502308 -0.6997509451 0.8012044232 0 1.3614142005 -1.8963237301 1.6897326863 0 2.1154184306 0.0525706761 1.4742020888 0 0.5778137779 -0.6312744627 3.2450929913 0 0.355261566 0.4430480299 3.3582092663 0 -0.6858715142 -1.4233924207 3.5522466599 0 -0.9553702845 -1.318708695 4.6092513086 0 -1.5391278645 -1.0900804114 2.9503801275 0 -0.528534486 -2.4930363538 3.3523287611 0 1.6895054457 -1.022835957 4.2122288011 0 2.6218605954 -0.4709258401 4.0494486524 0 1.3777363069 -0.8423800589 5.2473080463 0 1.9151277249 -2.094008501 4.113497435 0 -0.6296158848 1.2310948466 -0.5066869916 0 -0.6925345808 0.5248000396 0.6812809543 0 -1.5056557739 2.5152072411 -0.6384441542 0 -1.4312187911 3.3162665365 -1.7874072307 0 -2.3871905106 2.9042946305 0.3805675392 0 -2.2068943034 4.4650925109 -1.9165096208 0 -0.7524949403 3.0313226555 -2.5898491692 0 -3.1661930215 4.0518696869 0.259820396 0 -2.4614915813 2.29629482 1.2808854623 0 -3.0764432345 4.8340809744 -0.8908929005 0 -2.1350320983 5.0739691716 -2.8150571335 0 -3.844302501 4.3377033507 1.0608963267 0 -3.6841073533 5.731095859 -0.9883861423 0 0.1673908299 0.8453879551 -1.5370080984 0 0.7716285185 0.106332911 -1.3337049233 0 2.7709643544 0.0410413773 0.2913243447 0 2.4581951853 -0.6762124122 -0.657836202 0 3.7824612329 0.9171413407 0.3043803322 0 4.6165116426 1.1595817331 -0.8825509841 0 5.5746039068 2.2319465649 -0.3967805682 0 6.1578390401 1.8712765106 0.4580288822 0 6.2678886623 2.5002238864 -1.2015422442 0 5.0278185108 3.1323549893 -0.0946247149 0 3.7634208757 1.6867889001 -2.0225845272 0 3.0881817773 0.9218842679 -2.4149717492 0 3.1721921981 2.5485878479 -1.6895827886 0 4.4206332102 2.0191104154 -2.8348230976 0 5.3741378439 -0.1030598989 -1.2522147786 0 5.9317112762 -0.4799445463 -0.386626688 0 4.7031830574 -0.8861417036 -1.6140600389 0 6.0950867473 0.1321605665 -2.044103931 0 2.4236937755 0.7203999512 2.1689144882 0 -0.5959402582 -1.5423539333 0.324164598 Gaussian 16 8-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile)guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:1.0056,-.8552,1.7805;-.1004,-.6998,.8012;1.3614,-1.8963,1.6897;2.1154,.0526,1.4742;.5778,-.6313,3.2451;.3553,.443,3.3582;-.6859,-1.4234,3.5522;-.9554,-1.3187,4.6093;-1.5391,-1.0901,2.9504;-.5285,-2.493,3.3523;1.6895,-1.0228,4.2122;2.6219,-.4709,4.0494;1.3777,-.8424,5.2473;1.9151,-2.094,4.1135;-.6296,1.2311,-.5067;-.6925,.5248,.6813;-1.5057,2.5152,-.6384;-1.4312,3.3163,-1.7874;-2.3872,2.9043,.3806;-2.2069,4.4651,-1.9165;-.7525,3.0313,-2.5898;-3.1662,4.0519,.2598;-2.4615,2.2963,1.2809;-3.0764,4.8341,-.8909;-2.135,5.074,-2.8151;-3.8443,4.3377,1.0609;-3.6841,5.7311,-.9884;.1674,.8454,-1.537;.7716,.1063,-1.3337;2.771,.041,.2913;2.4582,-.6762,-.6578;3.7825,.9171,.3044;4.6165,1.1596,-.8826;5.5746,2.2319,-.3968;6.1578,1.8713,.458;6.2679,2.5002,-1.2015;5.0278,3.1324,-.0946;3.7634,1.6868,-2.0226;3.0882,.9219,-2.415;3.1722,2.5486,-1.6896;4.4206,2.0191,-2.8348;5.3741,-.1031,-1.2522;5.9317,-.4799,-.3866;4.7032,-.8861,-1.6141;6.0951,.1322,-2.0441;2.4237,.7204,2.1689;-.5959,-1.5424,.3242; chk=S-N-Boc-valinol_H4_radical Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 1 14 12 1 12 1 1 1 12 1 1 1 11 16 12 12 12 12 1 12 1 12 1 1 1 16 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 0 1 0 1 1 1 0 1 1 1 3 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_H4_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 954 A 954 1356 1020 83 82 1855.0104990050 47 47 47 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.485446 0.000000 1.104026 2.087658 0.000000 1.466106 2.434951 2.100753 0.000000 1.542121 2.537188 2.152562 2.442934 0.000000 2.144159 2.837593 3.044473 2.607702 1.102948 0.000000 2.514568 2.904240 2.807846 3.787342 1.522726 2.145975 0.000000 3.473054 3.951610 3.771567 4.597682 2.164289 2.527182 1.095832 0.000000 2.810599 2.615551 3.263802 4.103713 2.186047 2.470935 1.096078 1.773386 0.000000 2.739867 3.147597 2.586928 4.122858 2.168332 3.066223 1.099482 1.772312 1.775147 0.000000 2.531620 3.865671 2.689537 2.972321 1.524641 2.158326 2.497686 2.690824 3.467111 2.796537 0.000000 2.812116 4.244341 3.031294 2.676271 2.202459 2.539809 3.477858 3.718695 4.348003 3.807873 1.095622 0.000000 3.486738 4.687560 3.710446 3.947333 2.166404 2.503293 2.732999 2.465237 3.720931 3.154280 1.095971 1.766548 0.000000 2.793712 4.120412 2.494056 3.407902 2.163822 3.072507 2.744071 3.014402 3.780555 2.590383 1.099120 1.771432 1.772256 0.000000 3.501092 2.391393 4.309200 3.584418 4.359147 4.065517 4.850197 5.725420 4.262204 5.363895 5.720725 5.850414 6.437175 6.235233 0.000000 2.448726 1.365456 3.331294 2.955727 3.086005 2.875849 3.469574 4.347017 2.910905 4.033451 4.531764 4.829207 5.196519 5.043627 1.383502 0.000000 4.849444 3.792512 5.753443 4.862102 5.415076 4.871355 5.809174 6.522272 5.087129 6.477927 6.801164 6.923129 7.364063 7.451683 1.560048 2.522808 0.000000 6.005738 4.959864 6.860058 5.819660 6.704129 6.158268 7.178566 7.913701 6.471025 7.808952 8.035071 8.052277 8.641284 8.676969 2.575025 3.798995 1.402624 0.000000 5.253985 4.288970 6.229919 5.440759 5.431115 4.737629 5.628757 6.145375 4.824747 6.435616 6.835454 7.067064 7.203986 7.578109 2.583774 2.936713 1.402454 2.404936 0.000000 7.231399 6.204731 8.136672 7.046252 7.769794 7.110847 8.178940 8.809326 7.415691 8.887807 9.102787 9.125448 9.609325 9.817019 3.864473 4.956582 2.434592 1.392171 2.783013 0.000000 6.107016 5.083829 6.860403 5.797793 7.016473 6.580706 7.587771 8.413738 6.949741 8.116537 8.286606 8.229963 8.998027 8.849864 2.755991 4.121473 2.154439 1.088932 3.392896 2.150432 0.000000 6.617801 5.680649 7.610840 6.735320 6.697856 5.918129 6.853507 7.255922 6.027114 7.704326 8.059279 8.265502 8.335227 8.856775 3.870210 4.328607 2.434254 2.782515 1.392248 2.414005 3.871443 0.000000 4.711902 3.844594 5.688569 5.100958 4.654691 3.960290 4.706164 5.139521 3.886580 5.564611 6.069611 6.415834 6.350076 6.815662 2.772334 2.574282 2.155312 3.393556 1.088925 3.871930 4.294592 2.149703 0.000000 7.494459 6.507152 8.464783 7.443920 7.767244 7.008041 8.038177 8.520995 7.225954 8.842139 9.113704 9.220669 9.473090 9.897380 4.372195 5.169589 2.812166 2.411278 2.411588 1.394330 3.396634 1.394292 3.396343 0.000000 8.132486 7.110043 9.005734 7.853567 8.754128 8.109020 9.211858 9.868044 8.461139 9.893283 10.058870 10.024736 10.599267 10.760510 4.728904 5.916090 3.417751 2.154283 3.870799 1.087788 2.476799 3.400419 4.959717 2.155507 0.000000 7.141795 6.281705 8.146043 7.351970 7.001183 6.171088 7.026574 7.275421 6.192319 7.931203 8.324020 8.594511 8.463392 9.157310 4.737356 4.961449 3.417385 3.870289 2.154224 3.400335 4.959218 1.087776 2.475462 2.155338 4.299617 0.000000 8.546279 7.576346 9.529278 8.482010 8.750204 7.948135 8.988519 9.406343 8.163532 9.820173 10.076592 10.178904 10.378667 10.890955 5.460033 6.232400 3.900006 3.397844 3.398063 2.155536 4.295091 2.155471 4.294443 1.087840 2.483581 2.483297 0.000000 3.821042 2.815392 4.399378 3.672977 5.021700 4.915315 5.637015 6.612141 5.176379 5.961124 6.233845 6.242243 7.095100 6.604760 1.358511 2.400636 2.528794 2.953556 3.800274 4.345516 2.594798 4.962147 4.117849 5.181660 4.981512 5.919380 6.245412 0.000000 3.267648 2.442976 3.674188 3.113359 4.641877 4.722372 5.323240 6.350748 5.012423 5.514169 5.733664 5.721445 6.676613 5.985074 1.978013 2.525679 3.387047 3.919446 4.554718 5.311313 3.529365 5.797674 4.699477 6.111902 5.943104 6.704135 7.184065 0.976032 0.000000 2.477361 3.008949 2.774123 1.352432 3.739875 3.924667 4.972715 5.863359 5.189114 5.165074 4.204150 3.795766 5.223341 4.460931 3.690121 3.518794 5.027469 5.718966 5.900233 7.016113 5.445889 7.165024 5.783078 7.652649 7.684320 7.925610 8.699559 3.281519 2.577271 0.000000 2.843862 2.945508 2.864032 2.279081 4.332518 4.669443 5.307375 6.309314 5.400843 5.320040 4.942526 4.714601 6.005475 5.007064 3.632526 3.628052 5.088973 5.687122 6.113598 7.055518 5.271340 7.404769 6.066116 7.813442 7.669154 8.234978 8.882046 2.887212 1.978303 1.230115 0.000000 3.609834 4.235348 3.961850 2.212464 4.616833 4.614795 5.999394 6.780707 6.272923 6.285220 4.838931 4.159238 5.771581 5.202243 4.496979 4.507946 5.604187 6.108505 6.482221 7.307030 5.780325 7.623143 6.468584 7.988471 7.875712 8.392859 8.977475 4.057659 3.522194 1.338226 2.284364 0.000000 4.918299 5.342460 5.152753 3.610433 6.046130 6.054397 7.379326 8.206563 7.592380 7.599166 6.267942 5.564334 7.216141 6.545519 5.260061 5.570861 6.275209 6.484219 7.327437 7.652081 5.936709 8.380980 7.488037 8.525466 8.039922 9.244610 9.476825 4.507960 4.011982 2.456656 2.842352 1.470790 0.000000 5.928448 6.498943 6.256766 4.496245 6.813897 6.673952 8.255294 8.961477 8.534901 8.580768 6.850589 5.982739 7.675996 7.242117 6.285390 6.584344 7.090043 7.224344 8.027857 8.237004 6.743940 8.952361 8.209600 9.047423 8.565258 9.760883 9.915532 5.697422 5.335226 3.624079 4.270544 2.330690 1.517854 0.000000 5.977279 6.774521 6.222347 4.547688 6.720652 6.642348 8.201549 8.832123 8.615379 8.493044 6.514285 5.557639 7.290440 6.861963 6.885496 6.985017 7.768272 8.045109 8.607593 9.073868 7.641203 9.577674 8.668944 9.791311 9.473228 10.319377 10.670250 6.396725 5.944460 3.853371 4.628414 2.564450 2.163181 1.095877 0.000000 6.916848 7.403146 7.194623 5.513041 7.871201 7.744835 9.292365 10.026218 9.543493 9.584454 7.917226 7.049408 8.756384 8.264572 7.047629 7.476283 7.793927 7.764369 8.807766 8.728908 7.176019 9.671871 9.077781 9.636386 8.935137 10.523848 10.465476 6.329857 5.996420 4.528213 4.989903 3.309275 2.150842 1.095563 1.778163 0.000000 5.966115 6.464262 6.474107 4.519775 6.717229 6.402126 8.167053 8.816857 8.380084 8.625519 6.852659 5.995466 7.593278 7.396757 5.982570 6.334336 6.585051 6.679708 7.433719 7.578689 6.296696 8.253058 7.660339 8.319193 7.904242 9.027880 9.135093 5.561874 5.367242 3.846891 4.628753 2.572410 2.163755 1.095905 1.781205 1.778379 0.000000 5.341397 5.347790 5.691189 4.196915 6.577989 6.489637 7.781271 8.676477 7.781928 8.048696 7.107467 6.544347 8.058506 7.440572 4.669515 5.340098 5.510471 5.449292 6.714721 6.585961 4.745846 7.669585 7.073468 7.613798 6.847828 8.626277 8.537661 3.724939 3.453001 3.007928 3.024885 2.451017 1.518350 2.494157 3.452639 2.758287 2.721285 0.000000 5.009694 4.810495 5.269974 4.102152 6.383618 6.405291 7.439859 8.408940 7.365256 7.616041 7.046845 6.629186 8.046663 7.286465 4.190368 4.902884 5.176685 5.152852 6.459465 6.390667 4.385329 7.487892 6.807881 7.458599 6.684448 8.474008 8.427785 3.050851 2.683408 2.863660 2.457300 2.806586 2.177293 3.460008 4.310252 3.751547 3.745982 1.093158 0.000000 5.321755 5.240793 5.869917 4.166102 6.418204 6.152122 7.624832 8.465699 7.547562 8.033320 7.055835 6.508211 7.927117 7.537218 4.193897 4.965161 4.794608 4.668007 5.942961 5.714810 4.055451 6.799644 6.373831 6.701256 5.984219 7.745790 7.591369 3.457311 3.442959 3.220678 3.460293 2.647628 2.160254 2.746485 3.739662 3.134304 2.515556 1.096877 1.783090 0.000000 6.420676 6.407269 6.720197 5.267731 7.665323 7.573960 8.872535 9.770194 8.868731 9.117816 8.146989 7.538505 9.097703 8.454257 5.616601 6.382824 6.339645 6.084724 7.580815 7.123921 5.276916 8.442089 8.023686 8.240697 7.232517 9.426647 9.103570 4.599132 4.384896 4.050551 3.981859 3.387654 2.142084 2.705734 3.725938 2.512256 3.019383 1.096402 1.776403 1.774972 0.000000 5.370951 5.877388 5.288932 4.251685 6.596174 6.836912 7.845371 8.711903 8.150414 7.858457 6.654521 5.984813 7.665613 6.687264 6.195227 6.398213 7.386718 7.634861 8.482239 8.875886 7.010653 9.617013 8.577330 9.793785 9.253742 10.490496 10.777699 5.300083 4.607991 3.029817 3.030596 2.448925 1.518194 2.494837 2.727109 2.752898 3.453674 2.528129 2.761903 3.474348 2.813792 0.000000 5.394789 6.151929 5.215843 4.279059 6.471206 6.780303 7.758687 8.549515 8.204957 7.730919 6.280168 5.534795 7.253363 6.244138 6.781820 6.784583 8.021769 8.401556 9.013645 9.645249 7.865227 10.184650 8.996330 10.470912 10.090371 10.994339 11.463119 6.025552 5.278933 3.274350 3.489612 2.654923 2.159569 2.735321 2.508549 3.107814 3.735103 3.474561 3.763638 4.299378 3.810813 1.096436 0.000000 5.019573 5.379883 4.806551 4.137036 6.379263 6.737554 7.484736 8.422348 7.735771 7.390399 6.560989 6.048110 7.624886 6.483603 5.843604 6.031013 7.146375 7.437820 8.283679 8.745076 6.786981 9.477471 8.357103 9.683311 9.150219 10.368387 10.701679 4.855671 4.064570 2.867687 2.449164 2.789260 2.174305 3.458846 3.743385 3.753125 4.308409 2.769480 2.553164 3.761250 3.163951 1.092854 1.783499 0.000000 6.442456 6.868226 6.361127 5.312492 7.681064 7.888424 8.928621 9.802097 9.204346 8.937869 7.738531 7.039772 8.738868 7.768136 6.985194 7.324868 8.088639 8.176167 9.247312 9.365547 7.456028 10.317145 9.431546 10.370868 9.630716 11.230275 11.317917 5.991946 5.370711 4.063535 3.975196 3.388187 2.142658 2.719132 3.047808 2.519423 3.733724 2.802499 3.130924 3.808952 2.643787 1.096442 1.774428 1.777434 0.000000 2.155040 3.202930 2.864489 1.011758 2.528331 2.402032 4.022294 4.640181 4.426340 4.521316 2.784428 2.234935 3.607328 3.458459 4.091742 3.458640 5.151930 6.103389 5.577830 7.221894 6.170443 6.781605 5.209326 7.519062 8.035889 7.321227 8.507694 4.340551 3.921064 2.026689 3.153131 2.315479 3.783222 4.335412 4.265617 5.413463 4.209822 4.505268 4.636179 4.334804 5.541823 4.592094 4.503088 4.699781 5.619135 0.000000 2.271153 1.087684 2.412739 3.349304 3.277131 3.748604 3.231525 4.305946 2.826864 3.174605 4.539846 5.037851 5.350019 4.579173 2.895422 2.099997 4.268255 5.363079 4.794209 6.610991 5.425357 6.156759 4.373879 6.948970 7.483265 6.757936 8.010158 3.122171 2.708679 3.720788 3.322991 5.021943 5.993853 7.269162 7.568641 8.110633 7.324954 5.910890 5.210383 5.915218 6.915869 6.340219 6.651629 5.680496 7.292636 4.200160 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:-1.049,2.1848,-.4045;.1105,1.7528,-1.2263;-1.8192,2.5409,-1.1108;-1.5967,1.0656,.3682;-.7302,3.3413,.5646;-.0661,2.9365,1.3466;.0055,4.4553,-.1678;.1754,5.306,.5017;.9783,4.126,-.5508;-.5891,4.8148,-1.02;-1.9987,3.8877,1.2103;-2.5631,3.132,1.7677;-1.7552,4.6966,1.9085;-2.6658,4.3007,.4405;1.5851,-.0845,-.8157;1.1955,1.2234,-.5884;2.9503,-.5519,-.2227;3.3675,-1.8846,-.3538;3.7948,.3398,.4545;4.5829,-2.3143,.1719;2.7258,-2.5926,-.876;5.0116,-.0816,.9836;3.4908,1.3794,.5669;5.4071,-1.4112,.8422;4.8893,-3.3521,.0606;5.6534,.6246,1.5057;6.3575,-1.7434,1.2542;.8184,-.9561,-1.5215;-.0701,-.6257,-1.7537;-2.0541,-.0707,-.2051;-1.9916,-.3021,-1.4116;-2.5636,-.8931,.7196;-3.066,-2.2323,.377;-3.4925,-2.778,1.7276;-4.2654,-2.1428,2.175;-3.9004,-3.7876,1.6062;-2.6387,-2.8282,2.4127;-1.9477,-3.0767,-.2076;-1.6457,-2.7255,-1.1978;-1.075,-3.0667,.4567;-2.2942,-4.1131,-.2979;-4.2612,-2.1172,-.552;-5.0197,-1.4558,-.1167;-3.9744,-1.7345,-1.5347;-4.7098,-3.1093,-.6812;-1.6492,1.1303,1.3765;.2276,2.0156,-2.2753; 0.3049049 0.1855559 0.1299150 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= 954 RedAO= T EigKep= 1.35D-06 NBF= 954 NBsUse= 952 1.00D-06 EigRej= 9.91D-07 NBFU= 952 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= 991 989 989 990 991 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1005.24771529141 -1005.27250331310 -0.024788021690 -1005.27270404874 -0.000200735635 -1005.27367896827 -0.000974919536 -1005.27369159928 -0.000012631009 -1005.27369422517 -0.000002625884 -1005.27369445094 -0.000000225773 -1005.27369449982 -0.000000048878 -1005.27369450702 -0.000000007200 -1005.27369450783 -0.000000000812 -1005.27369450815 -0.000000000322 -1005.27369450816 -0.000000000008 -1005.27369450818 -0.000000000018 -1005.27369450816 0.000000000016 -1005.27369451 14 0.7550 1.001046345540e+03 -6.054985046113e+03 2.193654507060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570760856 LenY= 1569719436 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C H N C H C H H H C H H H B O C C C C H C H C H H H O H C O O C C H H H C H H H C H H H H H 13 13 1 14 13 1 13 1 1 1 13 1 1 1 11 17 13 13 13 13 1 13 1 13 1 1 1 17 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.03560 0.16834 0.00078 0.04281 0.03999 -0.00055 0.00729 0.00025 0.00065 -0.00015 0.00053 0.00003 0.00112 0.00006 0.02677 0.02086 -0.00206 0.00003 0.00061 -0.00013 -0.00001 0.00004 0.00004 0.00013 -0.00001 0.00001 0.00000 0.00252 -0.00075 -0.00096 0.01903 0.00581 0.00006 0.00006 0.00000 0.00002 0.00000 0.00012 0.00001 0.00000 0.00004 0.00000 -0.00000 0.00002 0.00002 0.00015 -0.01648 -40.02572 189.24732 3.48290 13.83187 44.95849 -2.47240 8.19445 1.10158 2.91748 -0.67558 0.60067 0.14584 5.02623 0.26446 38.39379 -12.64429 -2.31849 0.03474 0.69073 -0.14597 -0.04066 0.04200 0.18627 0.15054 -0.02287 0.04258 0.01257 -1.52773 -3.36190 -1.07775 -11.53450 -3.52193 0.07262 0.06565 0.00833 0.08283 0.01898 0.13130 0.04750 0.00281 0.16155 0.00512 -0.01014 0.09993 0.07931 0.69106 -73.66530 -14.28217 67.52815 1.24278 4.93555 16.04231 -0.88221 2.92398 0.39307 1.04103 -0.24106 0.21433 0.05204 1.79348 0.09436 13.69986 -4.51180 -0.82730 0.01240 0.24647 -0.05209 -0.01451 0.01499 0.06647 0.05372 -0.00816 0.01520 0.00449 -0.54513 -1.19961 -0.38457 -4.11580 -1.25671 0.02591 0.02343 0.00297 0.02956 0.00677 0.04685 0.01695 0.00100 0.05765 0.00183 -0.00362 0.03566 0.02830 0.24659 -26.28561 -13.35114 63.12611 1.16177 4.61381 14.99654 -0.82470 2.73337 0.36745 0.97317 -0.22535 0.20036 0.04865 1.67657 0.08821 12.80679 -4.21768 -0.77337 0.01159 0.23040 -0.04869 -0.01356 0.01401 0.06213 0.05022 -0.00763 0.01420 0.00419 -0.50960 -1.12141 -0.35950 -3.84750 -1.17479 0.02423 0.02190 0.00278 0.02763 0.00633 0.04380 0.01584 0.00094 0.05389 0.00171 -0.00338 0.03333 0.02646 0.23051 -24.57210 1 2 3 4 5 6 7 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON203 GRUFOR 2022-05-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-1005.2736945 S2=0.755005 S2-1=0. S2A=0.750019 RMSD=3.645e-09 Dipole=0.8717811,0.0812625,1.3380847 Quadrupole=1.8060472,-1.7456934,-0.0603538,0.4148484,-4.1671784,-6.1493249 PG=C01 [X(C16H25B1N1O4)] 0 1.00560752 -0.8551533766 1.7805081054 0 -0.1004502308 -0.6997509451 0.8012044232 0 1.3614142005 -1.8963237301 1.6897326863 0 2.1154184306 0.0525706761 1.4742020888 0 0.5778137779 -0.6312744627 3.2450929913 0 0.355261566 0.4430480299 3.3582092663 0 -0.6858715142 -1.4233924207 3.5522466599 0 -0.9553702845 -1.318708695 4.6092513086 0 -1.5391278645 -1.0900804114 2.9503801275 0 -0.528534486 -2.4930363538 3.3523287611 0 1.6895054457 -1.022835957 4.2122288011 0 2.6218605954 -0.4709258401 4.0494486524 0 1.3777363069 -0.8423800589 5.2473080463 0 1.9151277249 -2.094008501 4.113497435 0 -0.6296158848 1.2310948466 -0.5066869916 0 -0.6925345808 0.5248000396 0.6812809543 0 -1.5056557739 2.5152072411 -0.6384441542 0 -1.4312187911 3.3162665365 -1.7874072307 0 -2.3871905106 2.9042946305 0.3805675392 0 -2.2068943034 4.4650925109 -1.9165096208 0 -0.7524949403 3.0313226555 -2.5898491692 0 -3.1661930215 4.0518696869 0.259820396 0 -2.4614915813 2.29629482 1.2808854623 0 -3.0764432345 4.8340809744 -0.8908929005 0 -2.1350320983 5.0739691716 -2.8150571335 0 -3.844302501 4.3377033507 1.0608963267 0 -3.6841073533 5.731095859 -0.9883861423 0 0.1673908299 0.8453879551 -1.5370080984 0 0.7716285185 0.106332911 -1.3337049233 0 2.7709643544 0.0410413773 0.2913243447 0 2.4581951853 -0.6762124122 -0.657836202 0 3.7824612329 0.9171413407 0.3043803322 0 4.6165116426 1.1595817331 -0.8825509841 0 5.5746039068 2.2319465649 -0.3967805682 0 6.1578390401 1.8712765106 0.4580288822 0 6.2678886623 2.5002238864 -1.2015422442 0 5.0278185108 3.1323549893 -0.0946247149 0 3.7634208757 1.6867889001 -2.0225845272 0 3.0881817773 0.9218842679 -2.4149717492 0 3.1721921981 2.5485878479 -1.6895827886 0 4.4206332102 2.0191104154 -2.8348230976 0 5.3741378439 -0.1030598989 -1.2522147786 0 5.9317112762 -0.4799445463 -0.386626688 0 4.7031830574 -0.8861417036 -1.6140600389 0 6.0950867473 0.1321605665 -2.044103931 0 2.4236937755 0.7203999512 2.1689144882 0 -0.5959402582 -1.5423539333 0.324164598 Gaussian 16 8-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C16H25BNO4)] UPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:1.0056,-.8552,1.7805;-.1004,-.6998,.8012;1.3614,-1.8963,1.6897;2.1154,.0526,1.4742;.5778,-.6313,3.2451;.3553,.443,3.3582;-.6859,-1.4234,3.5522;-.9554,-1.3187,4.6093;-1.5391,-1.0901,2.9504;-.5285,-2.493,3.3523;1.6895,-1.0228,4.2122;2.6219,-.4709,4.0494;1.3777,-.8424,5.2473;1.9151,-2.094,4.1135;-.6296,1.2311,-.5067;-.6925,.5248,.6813;-1.5057,2.5152,-.6384;-1.4312,3.3163,-1.7874;-2.3872,2.9043,.3806;-2.2069,4.4651,-1.9165;-.7525,3.0313,-2.5898;-3.1662,4.0519,.2598;-2.4615,2.2963,1.2809;-3.0764,4.8341,-.8909;-2.135,5.074,-2.8151;-3.8443,4.3377,1.0609;-3.6841,5.7311,-.9884;.1674,.8454,-1.537;.7716,.1063,-1.3337;2.771,.041,.2913;2.4582,-.6762,-.6578;3.7825,.9171,.3044;4.6165,1.1596,-.8826;5.5746,2.2319,-.3968;6.1578,1.8713,.458;6.2679,2.5002,-1.2015;5.0278,3.1324,-.0946;3.7634,1.6868,-2.0226;3.0882,.9219,-2.415;3.1722,2.5486,-1.6896;4.4206,2.0191,-2.8348;5.3741,-.1031,-1.2522;5.9317,-.4799,-.3866;4.7032,-.8861,-1.6141;6.0951,.1322,-2.0441;2.4237,.7204,2.1689;-.5959,-1.5424,.3242; chk=S-N-Boc-valinol_H4_radical Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 12 12 1 14 12 1 12 1 1 1 12 1 1 1 11 16 12 12 12 12 1 12 1 12 1 1 1 16 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 2 0 1 0 1 1 1 0 1 1 1 3 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 1 1 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "S-N-Boc-valinol_H4_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 954 A 954 1356 1020 83 82 1855.0104990050 47 47 47 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.485446 0.000000 1.104026 2.087658 0.000000 1.466106 2.434951 2.100753 0.000000 1.542121 2.537188 2.152562 2.442934 0.000000 2.144159 2.837593 3.044473 2.607702 1.102948 0.000000 2.514568 2.904240 2.807846 3.787342 1.522726 2.145975 0.000000 3.473054 3.951610 3.771567 4.597682 2.164289 2.527182 1.095832 0.000000 2.810599 2.615551 3.263802 4.103713 2.186047 2.470935 1.096078 1.773386 0.000000 2.739867 3.147597 2.586928 4.122858 2.168332 3.066223 1.099482 1.772312 1.775147 0.000000 2.531620 3.865671 2.689537 2.972321 1.524641 2.158326 2.497686 2.690824 3.467111 2.796537 0.000000 2.812116 4.244341 3.031294 2.676271 2.202459 2.539809 3.477858 3.718695 4.348003 3.807873 1.095622 0.000000 3.486738 4.687560 3.710446 3.947333 2.166404 2.503293 2.732999 2.465237 3.720931 3.154280 1.095971 1.766548 0.000000 2.793712 4.120412 2.494056 3.407902 2.163822 3.072507 2.744071 3.014402 3.780555 2.590383 1.099120 1.771432 1.772256 0.000000 3.501092 2.391393 4.309200 3.584418 4.359147 4.065517 4.850197 5.725420 4.262204 5.363895 5.720725 5.850414 6.437175 6.235233 0.000000 2.448726 1.365456 3.331294 2.955727 3.086005 2.875849 3.469574 4.347017 2.910905 4.033451 4.531764 4.829207 5.196519 5.043627 1.383502 0.000000 4.849444 3.792512 5.753443 4.862102 5.415076 4.871355 5.809174 6.522272 5.087129 6.477927 6.801164 6.923129 7.364063 7.451683 1.560048 2.522808 0.000000 6.005738 4.959864 6.860058 5.819660 6.704129 6.158268 7.178566 7.913701 6.471025 7.808952 8.035071 8.052277 8.641284 8.676969 2.575025 3.798995 1.402624 0.000000 5.253985 4.288970 6.229919 5.440759 5.431115 4.737629 5.628757 6.145375 4.824747 6.435616 6.835454 7.067064 7.203986 7.578109 2.583774 2.936713 1.402454 2.404936 0.000000 7.231399 6.204731 8.136672 7.046252 7.769794 7.110847 8.178940 8.809326 7.415691 8.887807 9.102787 9.125448 9.609325 9.817019 3.864473 4.956582 2.434592 1.392171 2.783013 0.000000 6.107016 5.083829 6.860403 5.797793 7.016473 6.580706 7.587771 8.413738 6.949741 8.116537 8.286606 8.229963 8.998027 8.849864 2.755991 4.121473 2.154439 1.088932 3.392896 2.150432 0.000000 6.617801 5.680649 7.610840 6.735320 6.697856 5.918129 6.853507 7.255922 6.027114 7.704326 8.059279 8.265502 8.335227 8.856775 3.870210 4.328607 2.434254 2.782515 1.392248 2.414005 3.871443 0.000000 4.711902 3.844594 5.688569 5.100958 4.654691 3.960290 4.706164 5.139521 3.886580 5.564611 6.069611 6.415834 6.350076 6.815662 2.772334 2.574282 2.155312 3.393556 1.088925 3.871930 4.294592 2.149703 0.000000 7.494459 6.507152 8.464783 7.443920 7.767244 7.008041 8.038177 8.520995 7.225954 8.842139 9.113704 9.220669 9.473090 9.897380 4.372195 5.169589 2.812166 2.411278 2.411588 1.394330 3.396634 1.394292 3.396343 0.000000 8.132486 7.110043 9.005734 7.853567 8.754128 8.109020 9.211858 9.868044 8.461139 9.893283 10.058870 10.024736 10.599267 10.760510 4.728904 5.916090 3.417751 2.154283 3.870799 1.087788 2.476799 3.400419 4.959717 2.155507 0.000000 7.141795 6.281705 8.146043 7.351970 7.001183 6.171088 7.026574 7.275421 6.192319 7.931203 8.324020 8.594511 8.463392 9.157310 4.737356 4.961449 3.417385 3.870289 2.154224 3.400335 4.959218 1.087776 2.475462 2.155338 4.299617 0.000000 8.546279 7.576346 9.529278 8.482010 8.750204 7.948135 8.988519 9.406343 8.163532 9.820173 10.076592 10.178904 10.378667 10.890955 5.460033 6.232400 3.900006 3.397844 3.398063 2.155536 4.295091 2.155471 4.294443 1.087840 2.483581 2.483297 0.000000 3.821042 2.815392 4.399378 3.672977 5.021700 4.915315 5.637015 6.612141 5.176379 5.961124 6.233845 6.242243 7.095100 6.604760 1.358511 2.400636 2.528794 2.953556 3.800274 4.345516 2.594798 4.962147 4.117849 5.181660 4.981512 5.919380 6.245412 0.000000 3.267648 2.442976 3.674188 3.113359 4.641877 4.722372 5.323240 6.350748 5.012423 5.514169 5.733664 5.721445 6.676613 5.985074 1.978013 2.525679 3.387047 3.919446 4.554718 5.311313 3.529365 5.797674 4.699477 6.111902 5.943104 6.704135 7.184065 0.976032 0.000000 2.477361 3.008949 2.774123 1.352432 3.739875 3.924667 4.972715 5.863359 5.189114 5.165074 4.204150 3.795766 5.223341 4.460931 3.690121 3.518794 5.027469 5.718966 5.900233 7.016113 5.445889 7.165024 5.783078 7.652649 7.684320 7.925610 8.699559 3.281519 2.577271 0.000000 2.843862 2.945508 2.864032 2.279081 4.332518 4.669443 5.307375 6.309314 5.400843 5.320040 4.942526 4.714601 6.005475 5.007064 3.632526 3.628052 5.088973 5.687122 6.113598 7.055518 5.271340 7.404769 6.066116 7.813442 7.669154 8.234978 8.882046 2.887212 1.978303 1.230115 0.000000 3.609834 4.235348 3.961850 2.212464 4.616833 4.614795 5.999394 6.780707 6.272923 6.285220 4.838931 4.159238 5.771581 5.202243 4.496979 4.507946 5.604187 6.108505 6.482221 7.307030 5.780325 7.623143 6.468584 7.988471 7.875712 8.392859 8.977475 4.057659 3.522194 1.338226 2.284364 0.000000 4.918299 5.342460 5.152753 3.610433 6.046130 6.054397 7.379326 8.206563 7.592380 7.599166 6.267942 5.564334 7.216141 6.545519 5.260061 5.570861 6.275209 6.484219 7.327437 7.652081 5.936709 8.380980 7.488037 8.525466 8.039922 9.244610 9.476825 4.507960 4.011982 2.456656 2.842352 1.470790 0.000000 5.928448 6.498943 6.256766 4.496245 6.813897 6.673952 8.255294 8.961477 8.534901 8.580768 6.850589 5.982739 7.675996 7.242117 6.285390 6.584344 7.090043 7.224344 8.027857 8.237004 6.743940 8.952361 8.209600 9.047423 8.565258 9.760883 9.915532 5.697422 5.335226 3.624079 4.270544 2.330690 1.517854 0.000000 5.977279 6.774521 6.222347 4.547688 6.720652 6.642348 8.201549 8.832123 8.615379 8.493044 6.514285 5.557639 7.290440 6.861963 6.885496 6.985017 7.768272 8.045109 8.607593 9.073868 7.641203 9.577674 8.668944 9.791311 9.473228 10.319377 10.670250 6.396725 5.944460 3.853371 4.628414 2.564450 2.163181 1.095877 0.000000 6.916848 7.403146 7.194623 5.513041 7.871201 7.744835 9.292365 10.026218 9.543493 9.584454 7.917226 7.049408 8.756384 8.264572 7.047629 7.476283 7.793927 7.764369 8.807766 8.728908 7.176019 9.671871 9.077781 9.636386 8.935137 10.523848 10.465476 6.329857 5.996420 4.528213 4.989903 3.309275 2.150842 1.095563 1.778163 0.000000 5.966115 6.464262 6.474107 4.519775 6.717229 6.402126 8.167053 8.816857 8.380084 8.625519 6.852659 5.995466 7.593278 7.396757 5.982570 6.334336 6.585051 6.679708 7.433719 7.578689 6.296696 8.253058 7.660339 8.319193 7.904242 9.027880 9.135093 5.561874 5.367242 3.846891 4.628753 2.572410 2.163755 1.095905 1.781205 1.778379 0.000000 5.341397 5.347790 5.691189 4.196915 6.577989 6.489637 7.781271 8.676477 7.781928 8.048696 7.107467 6.544347 8.058506 7.440572 4.669515 5.340098 5.510471 5.449292 6.714721 6.585961 4.745846 7.669585 7.073468 7.613798 6.847828 8.626277 8.537661 3.724939 3.453001 3.007928 3.024885 2.451017 1.518350 2.494157 3.452639 2.758287 2.721285 0.000000 5.009694 4.810495 5.269974 4.102152 6.383618 6.405291 7.439859 8.408940 7.365256 7.616041 7.046845 6.629186 8.046663 7.286465 4.190368 4.902884 5.176685 5.152852 6.459465 6.390667 4.385329 7.487892 6.807881 7.458599 6.684448 8.474008 8.427785 3.050851 2.683408 2.863660 2.457300 2.806586 2.177293 3.460008 4.310252 3.751547 3.745982 1.093158 0.000000 5.321755 5.240793 5.869917 4.166102 6.418204 6.152122 7.624832 8.465699 7.547562 8.033320 7.055835 6.508211 7.927117 7.537218 4.193897 4.965161 4.794608 4.668007 5.942961 5.714810 4.055451 6.799644 6.373831 6.701256 5.984219 7.745790 7.591369 3.457311 3.442959 3.220678 3.460293 2.647628 2.160254 2.746485 3.739662 3.134304 2.515556 1.096877 1.783090 0.000000 6.420676 6.407269 6.720197 5.267731 7.665323 7.573960 8.872535 9.770194 8.868731 9.117816 8.146989 7.538505 9.097703 8.454257 5.616601 6.382824 6.339645 6.084724 7.580815 7.123921 5.276916 8.442089 8.023686 8.240697 7.232517 9.426647 9.103570 4.599132 4.384896 4.050551 3.981859 3.387654 2.142084 2.705734 3.725938 2.512256 3.019383 1.096402 1.776403 1.774972 0.000000 5.370951 5.877388 5.288932 4.251685 6.596174 6.836912 7.845371 8.711903 8.150414 7.858457 6.654521 5.984813 7.665613 6.687264 6.195227 6.398213 7.386718 7.634861 8.482239 8.875886 7.010653 9.617013 8.577330 9.793785 9.253742 10.490496 10.777699 5.300083 4.607991 3.029817 3.030596 2.448925 1.518194 2.494837 2.727109 2.752898 3.453674 2.528129 2.761903 3.474348 2.813792 0.000000 5.394789 6.151929 5.215843 4.279059 6.471206 6.780303 7.758687 8.549515 8.204957 7.730919 6.280168 5.534795 7.253363 6.244138 6.781820 6.784583 8.021769 8.401556 9.013645 9.645249 7.865227 10.184650 8.996330 10.470912 10.090371 10.994339 11.463119 6.025552 5.278933 3.274350 3.489612 2.654923 2.159569 2.735321 2.508549 3.107814 3.735103 3.474561 3.763638 4.299378 3.810813 1.096436 0.000000 5.019573 5.379883 4.806551 4.137036 6.379263 6.737554 7.484736 8.422348 7.735771 7.390399 6.560989 6.048110 7.624886 6.483603 5.843604 6.031013 7.146375 7.437820 8.283679 8.745076 6.786981 9.477471 8.357103 9.683311 9.150219 10.368387 10.701679 4.855671 4.064570 2.867687 2.449164 2.789260 2.174305 3.458846 3.743385 3.753125 4.308409 2.769480 2.553164 3.761250 3.163951 1.092854 1.783499 0.000000 6.442456 6.868226 6.361127 5.312492 7.681064 7.888424 8.928621 9.802097 9.204346 8.937869 7.738531 7.039772 8.738868 7.768136 6.985194 7.324868 8.088639 8.176167 9.247312 9.365547 7.456028 10.317145 9.431546 10.370868 9.630716 11.230275 11.317917 5.991946 5.370711 4.063535 3.975196 3.388187 2.142658 2.719132 3.047808 2.519423 3.733724 2.802499 3.130924 3.808952 2.643787 1.096442 1.774428 1.777434 0.000000 2.155040 3.202930 2.864489 1.011758 2.528331 2.402032 4.022294 4.640181 4.426340 4.521316 2.784428 2.234935 3.607328 3.458459 4.091742 3.458640 5.151930 6.103389 5.577830 7.221894 6.170443 6.781605 5.209326 7.519062 8.035889 7.321227 8.507694 4.340551 3.921064 2.026689 3.153131 2.315479 3.783222 4.335412 4.265617 5.413463 4.209822 4.505268 4.636179 4.334804 5.541823 4.592094 4.503088 4.699781 5.619135 0.000000 2.271153 1.087684 2.412739 3.349304 3.277131 3.748604 3.231525 4.305946 2.826864 3.174605 4.539846 5.037851 5.350019 4.579173 2.895422 2.099997 4.268255 5.363079 4.794209 6.610991 5.425357 6.156759 4.373879 6.948970 7.483265 6.757936 8.010158 3.122171 2.708679 3.720788 3.322991 5.021943 5.993853 7.269162 7.568641 8.110633 7.324954 5.910890 5.210383 5.915218 6.915869 6.340219 6.651629 5.680496 7.292636 4.200160 0.000000 C16H25BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.9865 AuxInfo=1/0/N:7,11,34,38,42,24,20,22,18,19,2,5,17,1,30,33,15,4,31,28,16,32/E:(1,2)(3,4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,19.1/rA:47nCC3HNCHCHHHCHHHBOC3C3C3C3HC3HC3HHHOHC3O1OCCHHHCHHHCHHHHH/rB:s1;s1;s1;s1;s5;s5;s7;s7;s7;s5;s11;s11;s11;;s2s15;s15;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s15;s28;s4;s30;s30;s32;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s4;s2;/rC:-1.049,2.1848,-.4045;.1105,1.7528,-1.2263;-1.8192,2.5409,-1.1108;-1.5967,1.0656,.3682;-.7302,3.3413,.5646;-.0661,2.9365,1.3466;.0055,4.4553,-.1678;.1754,5.306,.5017;.9783,4.126,-.5508;-.5891,4.8148,-1.02;-1.9987,3.8877,1.2103;-2.5631,3.132,1.7677;-1.7552,4.6966,1.9085;-2.6658,4.3007,.4405;1.5851,-.0845,-.8157;1.1955,1.2234,-.5884;2.9503,-.5519,-.2227;3.3675,-1.8846,-.3538;3.7948,.3398,.4545;4.5829,-2.3143,.1719;2.7258,-2.5926,-.876;5.0116,-.0816,.9836;3.4908,1.3794,.5669;5.4071,-1.4112,.8422;4.8893,-3.3521,.0606;5.6534,.6246,1.5057;6.3575,-1.7434,1.2542;.8184,-.9561,-1.5215;-.0701,-.6257,-1.7537;-2.0541,-.0707,-.2051;-1.9916,-.3021,-1.4116;-2.5636,-.8931,.7196;-3.066,-2.2323,.377;-3.4925,-2.778,1.7276;-4.2654,-2.1428,2.175;-3.9004,-3.7876,1.6062;-2.6387,-2.8282,2.4127;-1.9477,-3.0767,-.2076;-1.6457,-2.7255,-1.1978;-1.075,-3.0667,.4567;-2.2942,-4.1131,-.2979;-4.2612,-2.1172,-.552;-5.0197,-1.4558,-.1167;-3.9744,-1.7345,-1.5347;-4.7098,-3.1093,-.6812;-1.6492,1.1303,1.3765;.2276,2.0156,-2.2753; 0.3049049 0.1855559 0.1299150 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= 954 RedAO= T EigKep= 1.35D-06 NBF= 954 NBsUse= 952 1.00D-06 EigRej= 9.91D-07 NBFU= 952 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= 991 989 989 990 991 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1004.50138426344 -1004.51157857516 -0.010194311714 -1004.51163253351 -0.000053958352 -1004.51222436327 -0.000591829757 -1004.51223480114 -0.000010437869 -1004.51223739938 -0.000002598243 -1004.51223763993 -0.000000240555 -1004.51223768464 -0.000000044709 -1004.51223769439 -0.000000009752 -1004.51223769538 -0.000000000985 -1004.51223769567 -0.000000000292 -1004.51223769570 -0.000000000028 -1004.51223769576 -0.000000000063 -1004.51223769576 0.000000000003 -1004.51223769574 0.000000000013 -1004.51223769576 -0.000000000018 -1004.51223770 16 0.7549 1.000194305012e+03 -6.054830798193e+03 2.195113756479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570760856 LenY= 1569719436 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C H N C H C H H H C H H H B O C C C C H C H C H H H O H C O O C C H H H C H H H C H H H H H 13 13 1 14 13 1 13 1 1 1 13 1 1 1 11 17 13 13 13 13 1 13 1 13 1 1 1 17 1 13 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 1 1 -0.03018 0.08033 0.00157 0.04005 0.03665 -0.00059 0.00570 0.00016 0.00046 -0.00007 0.00036 0.00003 0.00130 0.00009 0.02507 0.02619 -0.00157 0.00009 0.00035 -0.00013 -0.00002 -0.00002 0.00002 0.00013 -0.00000 0.00001 -0.00000 0.00046 -0.00035 -0.00063 0.01547 0.00639 0.00003 0.00008 0.00000 0.00003 0.00000 0.00015 0.00001 0.00000 0.00005 -0.00005 -0.00000 0.00002 0.00002 0.00018 -0.01565 -33.92566 90.30235 7.01435 12.94095 41.19859 -2.64436 6.40482 0.71219 2.04520 -0.30719 0.40909 0.14959 5.81512 0.38479 35.96003 -15.87675 -1.77048 0.09656 0.38805 -0.14681 -0.07019 -0.02109 0.07882 0.15151 -0.00231 0.06030 -0.01370 -0.28112 -1.56329 -0.71200 -9.37707 -3.87286 0.02892 0.08898 0.00894 0.11328 0.02076 0.16915 0.06518 0.00188 0.22038 -0.05553 -0.01084 0.10639 0.08835 0.81691 -69.97370 -12.10552 32.22212 2.50289 4.61765 14.70068 -0.94357 2.28540 0.25413 0.72978 -0.10961 0.14597 0.05338 2.07498 0.13730 12.83143 -5.66522 -0.63175 0.03446 0.13846 -0.05239 -0.02505 -0.00753 0.02812 0.05406 -0.00082 0.02152 -0.00489 -0.10031 -0.55782 -0.25406 -3.34597 -1.38193 0.01032 0.03175 0.00319 0.04042 0.00741 0.06036 0.02326 0.00067 0.07864 -0.01981 -0.00387 0.03796 0.03152 0.29149 -24.96836 -11.31638 30.12162 2.33974 4.31664 13.74237 -0.88206 2.13642 0.23756 0.68221 -0.10247 0.13646 0.04990 1.93971 0.12835 11.99498 -5.29591 -0.59057 0.03221 0.12944 -0.04897 -0.02341 -0.00704 0.02629 0.05054 -0.00077 0.02011 -0.00457 -0.09377 -0.52146 -0.23750 -3.12785 -1.29185 0.00965 0.02968 0.00298 0.03779 0.00693 0.05642 0.02174 0.00063 0.07351 -0.01852 -0.00361 0.03549 0.02947 0.27249 -23.34071 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON203 GRUFOR 2022-05-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-1004.5122377 S2=0.754906 S2-1=0. 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