Gaussian 09 GINC-KIMIK2025 CBGUSER 000050793 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:14,12,10,8,9,6,7,17,18,19,20,11,13,16,21,5,15,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s3;s1s11;s12;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9248.inp" -scrdir="/scratch/" chk=000050793.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050793 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 13 15 15 5 11 12 21 46 47 6 7 22 8 23 24 9 25 26 10 27 28 10 29 30 31 32 13 33 34 14 35 36 37 38 39 40 41 16 17 18 19 42 20 43 21 44 21 45 1.4216 1.3618 1.2211 1.4616 1.4628 1.4627 1.4104 1.0113 1.0113 1.5326 1.5327 1.0972 1.5279 1.0941 1.098 1.5277 1.0946 1.0978 1.526 1.096 1.0971 1.5261 1.0971 1.096 1.097 1.0958 1.5203 1.096 1.0964 1.5193 1.0956 1.0949 1.0929 1.0942 1.0964 1.0956 1.0942 1.4847 1.3798 1.38 1.3949 1.086 1.3949 1.0859 1.3949 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 13 5 5 11 21 21 46 3 3 3 6 6 7 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 3 3 3 13 13 33 3 3 3 14 14 35 1 1 1 11 11 37 12 12 12 39 39 40 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 11 12 12 46 47 47 6 7 22 7 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 2 16 16 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 19 20 20 116.0573 110.4804 110.4872 110.4251 120.0381 120.0376 119.9231 109.8699 109.8651 111.9203 111.1359 108.8146 105.1618 111.3553 112.8831 110.4444 105.3738 109.092 107.4683 111.3646 112.314 110.4637 105.8408 109.2096 107.4533 111.6315 109.6823 109.4807 109.5756 109.4198 106.9352 111.648 109.5201 109.67 109.4008 109.5764 106.908 111.6608 109.3884 109.6718 109.3854 109.6719 106.9455 110.6763 112.3654 112.1879 110.9006 109.8758 100.4399 111.1808 114.3192 109.7065 110.6826 103.8591 106.4574 108.7451 106.1702 107.4069 112.8933 112.0742 109.2359 109.4306 111.9841 112.6562 107.0335 106.2716 109.156 125.9718 110.7654 123.2628 118.9053 118.9118 122.1829 118.9078 121.7702 119.3218 118.9058 122.5171 118.5715 120.0037 119.3049 120.6914 120.0059 119.3097 120.684 120.0175 119.9886 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 15 15 15 13 13 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 46 46 47 47 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 1 1 2 2 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 37 38 2 16 6 7 22 6 7 22 13 33 34 13 33 34 14 35 36 14 35 36 19 20 19 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 4 20 4 20 4 19 4 19 179.9987 -58.257 58.5123 -0.0025 -179.9435 -54.9317 -177.4956 66.0709 -177.4272 60.0088 -56.4246 -58.2269 66.3567 178.6549 64.3049 -171.1114 -58.8133 178.5921 52.38 -67.0986 56.0643 -70.1479 170.3735 -179.8366 0.2426 -0.2436 179.8356 -176.9023 64.8031 -55.5323 -55.0933 -173.3879 66.2767 60.2444 -58.0501 -178.3856 176.8807 -64.6049 55.3419 55.0688 173.5832 -66.47 -62.5116 56.0028 175.9496 54.8093 176.4542 -66.5012 177.5284 -60.8268 56.2178 -67.3458 54.2991 171.3436 -54.7601 66.564 -176.4085 -177.0896 -55.7654 61.2621 67.5055 -171.1703 -54.1429 -54.3843 66.8395 -176.1632 -176.0908 -54.867 62.1303 66.9616 -171.8146 -54.8173 54.3637 -66.8618 176.1426 -67.0297 171.7448 54.7492 176.0661 54.8406 -62.155 179.2623 61.7112 -62.1488 53.849 -63.7022 172.4379 -56.2905 -173.8417 62.2984 164.7346 46.2197 -77.2828 -67.0684 174.4166 50.9141 46.8251 -71.6898 164.8077 149.9397 -30.1118 -30.0033 149.9452 179.9491 -0.2544 0.0024 179.7989 -179.9473 -0.8127 -0.0005 179.134 -0.0011 179.969 -179.8027 0.1675 -0.0026 179.8002 -179.1716 0.6312 -179.9227 -0.0019 0.1075 -179.9716 179.9246 0.0037 0.1246 -179.7963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 273 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 13175 LenP2D= 40940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.55D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00311 0.00352 0.00563 0.00595 0.00600 0.00706 0.00842 0.01207 0.01527 0.01554 0.01579 0.01897 0.01921 0.01975 0.02022 0.02111 0.02150 0.02156 0.02168 0.02193 0.02238 0.02253 0.02305 0.02357 0.03729 0.03948 0.04091 0.04221 0.04313 0.04584 0.04824 0.04883 0.04980 0.05311 0.05483 0.05538 0.05550 0.05577 0.05701 0.05722 0.05785 0.05819 0.06020 0.06275 0.06812 0.07997 0.08130 0.08175 0.08232 0.08294 0.08623 0.09331 0.09868 0.09999 0.11425 0.12025 0.12229 0.12949 0.13326 0.13659 0.14391 0.15569 0.15809 0.15990 0.16000 0.16000 0.16000 0.16002 0.16088 0.16125 0.16370 0.17938 0.20811 0.21506 0.21753 0.22022 0.22934 0.23696 0.24002 0.24695 0.24993 0.25008 0.25228 0.26540 0.27487 0.27906 0.28174 0.29274 0.29444 0.29544 0.30109 0.30285 0.31456 0.32645 0.33126 0.33889 0.33928 0.33989 0.34015 0.34050 0.34092 0.34103 0.34129 0.34140 0.34170 0.34191 0.34259 0.34303 0.34359 0.34417 0.34451 0.34540 0.34950 0.35113 0.35160 0.35256 0.35294 0.35632 0.35741 0.39533 0.41466 0.42438 0.43397 0.44004 0.45015 0.45631 0.45754 0.45788 0.46486 0.46980 0.48661 0.49071 0.51974 0.92489 RFO step: Lambda=-3.97860855D-09. 1 2 3 0.00757559 0.00002551 0.00000000 0.00001430 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.80839 2.66048 2.38044 2.84127 2.79811 2.81466 2.62779 1.92010 1.92013 2.93047 2.93971 2.12353 2.92660 2.08947 2.09696 2.92381 2.08938 2.09450 2.91869 2.09258 2.09742 2.91993 2.09792 2.09251 2.09683 2.09269 2.92241 2.08214 2.08657 2.91176 2.11742 2.08577 2.08974 2.08872 2.08913 2.08767 2.08774 2.79458 2.68707 2.68715 2.64846 2.06977 2.65078 2.06675 2.70025 2.07256 2.69976 2.07277 2.02098 2.04329 1.96174 1.98344 2.11037 2.10983 2.06298 1.97586 1.92152 1.92305 1.89261 1.86951 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-0.00010 -0.00029 -0.00025 -0.00011 0.00084 0.00076 0.00068 0.00090 0.00083 0.00075 0.00088 0.00080 0.00073 0.00318 0.00303 0.00314 0.00304 0.00290 0.00301 0.00292 0.00278 0.00289 -0.00207 -0.00172 -0.00213 -0.00209 -0.00173 -0.00215 -0.00205 -0.00169 -0.00210 -0.00054 -0.00048 -0.00040 -0.00035 0.00010 0.00008 0.00005 0.00003 -0.00006 -0.00005 0.00000 0.00000 -0.00004 -0.00007 -0.00002 -0.00005 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00006 0.00004 0.00004 2.80838 2.66052 2.38045 2.84140 2.79840 2.81494 2.62778 1.92010 1.92013 2.93058 2.93971 2.12358 2.92652 2.08947 2.09694 2.92383 2.08934 2.09450 2.91863 2.09259 2.09745 2.91981 2.09794 2.09250 2.09683 2.09269 2.92226 2.08213 2.08647 2.91175 2.11747 2.08569 2.08973 2.08874 2.08912 2.08770 2.08773 2.79456 2.68707 2.68715 2.64846 2.06977 2.65078 2.06675 2.70025 2.07256 2.69976 2.07277 2.02087 2.04213 1.96183 1.98311 2.11038 2.10984 2.06297 1.97484 1.92202 1.92329 1.89287 1.86990 1.87769 1.94816 1.94082 1.89689 1.89301 1.91141 1.87192 1.95971 1.93376 1.87617 1.90477 1.92246 1.86450 1.95384 1.90835 1.90500 1.92702 1.90558 1.86165 1.94186 1.90963 1.91406 1.90597 1.92824 1.86229 1.92731 1.90707 1.92575 1.90643 1.92892 1.86722 2.01685 1.90813 1.89467 1.89333 1.89432 1.84932 1.98678 1.95428 1.87708 1.90796 1.88158 1.84935 1.84641 1.89957 1.89833 1.96241 1.97079 1.88437 1.91536 1.92373 1.96726 1.89218 1.87267 1.89053 2.12913 1.95869 2.19536 2.06941 2.14131 2.07246 2.11160 2.06450 2.10708 2.10764 2.07634 2.09920 2.09946 2.09615 2.08757 2.10249 2.09468 2.08602 2.10511 2.10536 2.07272 -3.13528 -1.02279 1.02615 -0.01274 3.12450 -0.57103 -2.69254 1.52191 -2.91248 1.24919 -0.81953 -1.21918 0.92211 2.93196 1.11287 -3.02902 -1.01918 -2.93789 1.17017 -0.85462 0.97589 -1.19924 3.05915 -3.14110 0.00079 0.00031 -3.14099 -3.12375 1.04284 -1.01384 -0.98593 -3.10252 1.12398 1.03621 -1.08039 -3.13707 -3.12079 -0.98598 1.04534 0.99279 3.12759 -1.12427 -1.02428 1.11052 -3.14134 0.99459 3.13570 -1.11709 3.13871 -1.00336 1.02703 -1.10683 1.03428 3.06467 -0.99259 1.11497 -3.13115 3.13945 -1.03618 1.00088 1.09771 -3.07792 -1.04086 -0.95496 1.14232 -3.09256 -3.08542 -0.98814 1.06016 1.15639 -3.02952 -0.98122 0.94811 -1.14956 3.08385 -1.16160 3.02392 0.97415 3.07848 0.98082 -1.06896 3.05989 0.98864 -1.14893 0.91076 -1.16049 2.98512 -1.09107 3.12087 0.98329 2.98917 0.90646 -1.20807 -1.09427 3.10621 0.99168 0.90846 -1.17425 2.99441 -3.13688 0.00004 0.00016 3.13708 3.13617 -0.00394 -0.00094 -3.14105 -3.13608 0.00481 0.00083 -3.14146 -0.00010 -3.14076 3.13998 -0.00069 0.00031 3.14146 -3.14057 0.00058 -3.14007 0.00123 0.00060 -3.14128 3.13996 -0.00134 -0.00119 3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.035269 0.007580 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.156516e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 13 15 15 5 11 12 21 46 47 6 7 22 8 23 24 9 25 26 10 27 28 10 29 30 31 32 13 33 34 14 35 36 37 38 39 40 41 16 17 18 19 42 20 43 21 44 21 45 1.4861 1.4079 1.2597 1.5035 1.4807 1.4895 1.3906 1.0161 1.0161 1.5507 1.5556 1.1237 1.5487 1.1057 1.1097 1.5472 1.1057 1.1084 1.5445 1.1073 1.1099 1.5452 1.1102 1.1073 1.1096 1.1074 1.5465 1.1018 1.1042 1.5408 1.1205 1.1037 1.1058 1.1053 1.1055 1.1047 1.1048 1.4788 1.4219 1.422 1.4015 1.0953 1.4027 1.0937 1.4289 1.0968 1.4287 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 13 5 5 11 21 21 46 3 3 3 6 6 7 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 3 3 3 13 13 33 3 3 3 14 14 35 1 1 1 11 11 37 12 12 12 39 39 40 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 11 12 12 46 47 47 6 7 22 7 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 2 16 16 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 19 20 20 115.7937 117.0717 112.3992 113.6425 120.9153 120.8846 118.2001 113.2083 110.0949 110.1827 108.4386 107.1149 107.6038 111.5893 111.2134 108.702 108.4753 109.5019 107.2546 112.287 110.7853 107.4867 109.1653 110.1469 106.8154 111.9468 109.3415 109.1493 110.4001 109.1886 106.6652 111.2497 109.419 109.6735 109.2102 110.4762 106.6991 110.4441 109.2575 110.3349 109.2241 110.519 106.9832 115.5722 109.3242 108.5602 108.4624 108.5354 105.9607 113.82 111.9803 107.5464 109.3186 107.8254 105.9491 105.7821 108.84 108.7663 112.4287 112.9328 107.9682 109.7577 110.2144 112.7 108.426 107.298 108.3133 121.992 112.222 125.7854 118.5683 122.6882 118.7429 120.986 118.2875 120.7265 120.759 118.9665 120.2745 120.2901 120.1008 119.609 120.4639 120.0155 119.5206 120.614 120.6279 118.758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 15 15 15 13 13 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 46 46 47 47 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 1 1 2 2 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 37 38 2 16 6 7 22 6 7 22 13 33 34 13 33 34 14 35 36 14 35 36 19 20 19 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 4 20 4 20 4 19 4 -179.6429 -58.6213 58.7777 -0.734 179.0089 -32.2672 -153.8216 87.6507 -166.5163 71.9293 -46.5984 -70.0491 52.6233 167.7819 63.6525 -173.6751 -58.5165 -167.9089 67.4691 -48.5329 56.2199 -68.4021 175.5958 -179.9785 0.038 0.0143 -179.9691 -179.0373 59.6861 -58.1738 -56.557 -177.8336 64.3066 59.3068 -61.9697 -179.8296 -178.7061 -56.3574 60.0021 56.9401 179.2888 -64.3517 -58.6063 63.7424 -179.8981 57.0226 179.6875 -63.9772 179.8769 -57.4582 58.877 -63.3731 59.2918 175.6271 -56.8566 63.902 -179.3796 179.8812 -59.3603 57.3581 62.8976 -176.3439 -59.6255 -54.7044 65.4583 -177.1904 -176.7656 -56.6028 60.7484 66.2727 -173.5645 -56.2133 54.2746 -65.9082 176.6527 -66.6067 173.2105 55.7714 176.3335 56.1506 -61.2884 175.1368 56.4712 -66.0091 52.0084 -66.6572 170.8626 -62.681 178.6534 56.1732 171.3855 52.0349 -69.095 -62.5772 178.0722 56.9424 52.1681 -67.1825 171.6877 -179.6993 0.0299 0.0319 179.7612 179.6835 -0.2306 -0.0566 -179.9707 -179.6809 0.279 0.0479 -179.9922 -0.0034 -179.9487 179.9086 -0.0367 0.0208 179.9944 -179.9386 0.035 -179.9121 0.0717 0.0334 -179.9828 179.9034 -0.0804 -0.0703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:14,12,10,8,9,6,7,17,18,19,20,11,13,16,21,5,15,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s3;s1s11;s12;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301987 0.000000 3.686097 5.090466 0.000000 6.268576 6.405927 9.848149 0.000000 4.147234 5.131873 1.461628 10.300934 0.000000 4.312546 5.510483 2.451146 10.024525 1.532636 0.000000 5.631676 6.438425 2.451131 11.824609 1.532706 2.528285 0.000000 5.393670 6.154236 3.808816 10.829113 2.527607 1.527870 2.952768 0.000000 6.495855 6.996762 3.808768 12.512301 2.527692 2.952671 1.527732 2.525180 0.000000 6.597792 7.270192 4.287076 12.280649 2.954735 2.526243 2.526447 1.525969 1.526054 0.000000 2.391886 4.212501 1.462761 8.416605 2.402531 2.812025 3.758161 4.251689 4.928065 5.139106 0.000000 4.198503 5.225105 1.462671 10.343916 2.402556 3.758095 2.864028 4.929895 4.288468 5.169314 2.402582 0.000000 1.421553 2.718875 2.453847 7.682793 2.855150 3.367205 4.280629 4.493043 5.212187 5.504437 1.520292 2.917437 0.000000 4.449036 5.712020 2.460368 10.157708 3.758458 4.910011 4.265981 6.239317 5.746884 6.557150 2.842294 1.519273 3.502234 0.000000 1.361767 1.221143 4.808211 5.654619 5.064155 5.263747 6.501388 6.106615 7.199895 7.334704 3.658295 5.136879 2.361339 5.438746 0.000000 2.343608 2.384213 6.026555 4.169891 6.370371 6.374080 7.854363 7.218403 8.552578 8.549023 4.719613 6.430866 3.662958 6.534851 1.484729 0.000000 3.561376 2.885505 7.181549 3.705424 7.528676 7.645016 8.965566 8.428315 9.641124 9.724816 5.932119 7.403736 4.771681 7.428347 2.467568 1.379838 0.000000 2.713149 3.549520 6.222373 3.705089 6.610043 6.341140 8.138992 7.229834 8.847336 8.643823 4.810540 6.865948 4.111233 6.915095 2.467803 1.380016 2.415955 0.000000 4.688376 4.259401 8.358130 2.429694 8.751702 8.744347 10.222945 9.530430 10.901681 10.888879 7.030310 8.646485 6.001303 8.567210 3.746716 2.389710 1.394943 2.789690 0.000000 4.081513 4.734460 7.549957 2.429238 7.975217 7.630704 9.506339 8.489007 10.206402 9.935360 6.113657 8.190709 5.490807 8.126223 3.746856 2.389811 2.789719 1.394910 2.415869 0.000000 4.895808 5.018724 8.518936 1.410402 8.947304 8.738112 10.464396 9.557346 11.156021 10.983522 7.107667 8.994350 6.301275 8.878344 4.244218 2.759489 2.416124 2.416021 1.394905 1.394787 0.000000 3.872736 4.378005 2.130125 9.990762 1.097156 2.153448 2.105369 2.757541 2.720513 3.285621 2.731493 2.655221 2.557016 4.070400 4.534560 5.931405 6.986377 6.362278 8.271764 7.751844 8.606009 0.000000 3.543987 4.846906 2.784292 8.987013 2.202324 1.094131 3.496672 2.101878 3.928619 3.432484 2.545756 4.121255 2.892916 5.112392 4.467990 5.453393 6.756623 5.329066 7.791904 6.592499 7.721310 2.516293 0.000000 4.910576 6.393785 2.677637 10.469457 2.174938 1.098047 2.830905 2.153505 3.381654 2.820515 3.108875 4.060947 4.047219 5.028731 6.006212 7.013730 8.333657 6.819867 9.362291 8.044482 9.234968 3.070237 1.767513 0.000000 5.922342 6.519399 2.774712 12.181452 2.195744 3.492950 1.094591 3.928609 2.108323 3.437121 4.138238 2.590634 4.508922 3.982078 6.704863 8.119143 9.127792 8.553013 10.435222 9.936358 10.798225 2.438032 4.357148 3.853584 0.000000 6.170889 7.258276 2.676371 12.308484 2.175073 2.832703 1.097820 3.384584 2.154725 2.823706 4.034889 3.188909 4.879939 4.355487 7.181733 8.462903 9.633456 8.616212 10.840433 9.947404 10.981302 3.034394 3.857839 2.694972 1.767531 0.000000 5.863152 6.732837 4.602181 10.862052 3.474257 2.159535 3.938390 1.095999 3.469085 2.156506 4.857771 5.846345 5.164183 7.062204 6.575531 7.528604 8.774149 7.364502 9.771789 8.528675 9.662530 3.769219 2.428964 2.445850 4.961780 4.190504 0.000000 5.171212 5.536104 4.159239 10.475667 2.818081 2.157807 3.378641 1.097133 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0.52793 0.88956 0.83423 0.89586 0.02464 -0.03889 0.06359 1.17423 0.81415 0.72229 0.62584 0.91945 0.86960 0.89882 0.19631 0.08894 0.17875 1.17423 0.81414 0.72158 0.63091 0.87078 0.89592 0.92059 0.11457 0.14129 0.22410 1.17425 0.81421 0.72246 0.61942 0.87410 0.89275 0.91198 0.08666 0.14962 0.18368 1.17425 0.81422 0.72279 0.61513 0.91562 0.86592 0.89726 0.18215 0.06007 0.17475 1.17425 0.81425 0.72496 0.60428 0.87820 0.89348 0.90692 0.10534 0.11413 0.16981 1.17421 0.81413 0.72725 0.66602 0.81345 0.96869 0.89594 0.07675 0.20923 0.14208 1.17424 0.81419 0.73228 0.60540 0.94928 0.82776 0.89118 0.18459 0.02776 0.14847 1.17427 0.81415 0.74772 0.58958 0.71281 0.97733 0.94987 -0.00963 0.24186 0.10010 1.17420 0.81428 0.72476 0.68660 0.91924 0.89201 0.91872 0.22070 0.17971 0.22244 1.17449 0.81383 0.80356 0.19884 0.90452 0.75088 0.84405 0.10430 0.16960 0.10241 1.17421 0.81388 0.75221 0.41295 0.90078 0.84816 0.92026 -0.07620 0.15086 -0.17092 1.17435 0.81398 0.75421 0.53944 0.92649 0.78057 0.92595 0.05169 0.22345 0.18609 1.17435 0.81396 0.75454 0.54103 0.94747 0.77994 0.90539 0.11731 0.20354 0.10685 1.17427 0.81411 0.74481 0.52529 0.93715 0.82739 0.89491 0.18441 0.23343 0.08850 1.17427 0.81410 0.74463 0.52107 0.91873 0.83123 0.90946 0.07601 0.25085 0.18397 1.17443 0.81406 0.77336 0.27881 0.84679 0.80283 0.92165 -0.08914 0.11560 -0.16165 0.52547 0.29064 0.52297 0.26732 0.51536 0.25987 0.52265 0.26625 0.51574 0.26722 0.52009 0.27831 0.51890 0.28215 0.51894 0.28440 0.52007 0.27658 0.51863 0.28682 0.52048 0.27960 0.51991 0.22822 0.51947 0.22251 0.52292 0.28979 0.52290 0.24902 0.52221 0.23113 0.52109 0.23316 0.51498 0.26490 0.51157 0.25163 0.51785 0.26057 0.51634 0.21919 0.51711 0.22398 0.51928 0.25239 0.51955 0.25390 0.49760 0.19792 0.49756 0.19772 2.5834 0.3243 1.9956 3.2804 -88.7722 -126.6935 -130.1770 3.1067 10.0874 6.6232 26.4420 -11.4793 -14.9627 3.1067 10.0874 6.6232 384.6579 -5.1872 20.1875 3.6584 25.0192 19.7426 45.8719 9.7865 -1.4106 19.2042 -8870.0567 -1730.0087 -790.2669 209.4508 227.5168 21.2846 2.1842 35.8881 21.3298 -2276.1568 -1904.9195 -407.0736 168.3389 12.2250 23.2895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:14,12,10,8,9,6,7,17,18,19,20,11,13,16,21,5,15,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s3;s1s11;s12;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334103 0.000000 3.787192 5.246062 0.000000 6.421342 6.515135 10.090827 0.000000 4.493373 5.645505 1.503533 10.718749 0.000000 4.378111 5.660076 2.550105 10.105638 1.550737 0.000000 5.987694 7.176021 2.507547 12.183713 1.555627 2.520074 0.000000 5.658469 6.587619 3.914513 11.090586 2.563312 1.548689 2.955490 0.000000 6.990458 7.940014 3.892996 13.026255 2.576715 2.974562 1.547216 2.537750 0.000000 6.914006 7.936185 4.418102 12.519877 3.025562 2.563569 2.552318 1.544502 1.545158 0.000000 2.418750 4.244873 1.480695 8.625700 2.545477 2.892682 3.831994 4.405177 5.080653 5.271826 0.000000 4.447691 5.516409 1.489452 10.789337 2.487124 3.865107 3.093797 5.041333 4.478674 5.375015 2.485921 0.000000 1.486138 2.735285 2.561418 7.890470 3.238346 3.502714 4.730769 4.796740 5.765407 5.915388 1.546473 3.107439 0.000000 4.738449 5.972083 2.538974 10.708997 3.867654 5.088665 4.369739 6.405155 5.849948 6.728165 3.003433 1.540838 3.702135 0.000000 1.407867 1.259677 4.985553 5.722942 5.541103 5.393685 7.081645 6.482919 7.955006 7.843770 3.733813 5.473061 2.451844 5.782786 0.000000 2.396630 2.439739 6.181593 4.244873 6.779619 6.439543 8.305446 7.516216 9.178499 8.921949 4.801727 6.766664 3.762935 6.918746 1.478829 0.000000 3.708919 2.904285 7.449690 3.725764 7.965585 7.618628 9.513180 8.565852 10.300757 10.022455 6.126709 7.940189 4.941655 8.109612 2.493987 1.421934 0.000000 2.781286 3.717922 6.365940 3.728245 7.063639 6.594802 8.513124 7.759883 9.457416 9.109611 4.897836 7.107553 4.267029 7.117175 2.545651 1.421980 2.447155 0.000000 4.853745 4.305168 8.637899 2.449332 9.182500 8.728386 10.717287 9.666663 11.508077 11.137594 7.252415 9.190609 6.195696 9.270127 3.791778 2.457248 1.401506 2.827634 0.000000 4.183998 4.893467 7.718342 2.449272 8.408563 7.846460 9.836436 8.957102 10.756597 10.320220 6.243816 8.478430 5.669616 8.411610 3.825527 2.455593 2.823460 1.402733 2.459092 0.000000 5.063560 5.149933 8.776111 1.390565 9.399392 8.848378 10.883489 9.861906 11.736104 11.292459 7.322281 9.450174 6.521867 9.424613 4.332460 2.854309 2.454828 2.457795 1.428913 1.428650 0.000000 4.589770 5.262263 2.165457 10.843292 1.123722 2.166377 2.177174 2.767134 2.785828 3.349335 3.052304 2.656787 3.224449 4.169334 5.408423 6.757645 7.813717 7.260684 9.104441 8.632597 9.489784 0.000000 3.517666 4.731053 2.828904 9.086692 2.206405 1.105699 3.499730 2.169401 3.982856 3.505565 2.627847 4.127638 2.855951 5.258221 4.425216 5.423666 6.565004 5.636711 7.665042 6.882870 7.822750 2.526024 0.000000 4.667285 6.294559 2.779872 10.133728 2.177079 1.109664 2.773227 2.185683 3.366497 2.834637 3.022530 4.216507 3.986851 5.220596 5.828296 6.719183 7.984540 6.639027 8.993474 7.817593 8.937693 3.085615 1.783761 0.000000 6.414559 7.485405 2.742100 12.751025 2.205261 3.495713 1.105652 3.969934 2.177052 3.503506 4.208450 2.758503 5.056779 3.956621 7.480417 8.771621 9.960474 9.043945 11.207576 10.398014 11.426632 2.543682 4.369621 3.785385 0.000000 6.203402 7.688230 2.721018 12.217004 2.164399 2.756050 1.108359 3.341306 2.191720 2.826002 3.923060 3.496994 5.096003 4.497121 7.421000 8.529678 9.815316 8.553902 10.942469 9.821558 10.965127 3.081510 3.775366 2.544956 1.777626 0.000000 5.924281 6.885195 4.723161 10.833311 3.516317 2.181886 3.959075 1.107348 3.503712 2.191812 4.962405 5.968432 5.308328 7.257465 6.685299 7.550505 8.557828 7.699838 9.553933 8.790146 9.676561 3.773712 2.479248 2.508963 5.014681 4.161585 0.000000 5.711379 6.240383 4.227381 11.165905 2.831793 2.181291 3.374733 1.109905 2.823356 2.178131 4.710973 5.148010 4.776667 6.604533 6.342471 7.461714 8.388543 7.902097 9.552236 9.126352 9.905359 2.571812 2.486837 3.097356 4.217456 4.034249 1.778494 0.000000 7.094966 7.719884 4.212052 13.178961 2.850205 3.397285 2.183696 2.826810 1.110174 2.179184 5.381591 4.576402 5.796141 6.046321 7.909884 9.210367 10.234486 9.651127 11.497267 10.979246 11.858247 2.599058 4.231508 4.060655 2.503520 3.103965 3.840241 2.659412 0.000000 7.997283 9.005133 4.688016 14.049112 3.529947 3.975839 2.184852 3.503956 1.107311 2.193332 5.963916 5.137006 6.759779 6.397789 9.006716 10.226202 11.373409 10.457854 12.574825 11.749721 12.767887 3.796141 5.026902 4.184591 2.493024 2.524035 4.354523 3.839465 1.779071 0.000000 7.185248 8.475774 4.633250 12.621947 3.449939 2.847318 2.837408 2.178795 2.178937 1.109597 5.430462 5.707872 6.296313 6.911270 8.229352 9.207381 10.381707 9.225576 11.425019 10.380842 11.442964 4.055219 3.833363 2.668354 3.827366 2.660433 2.500267 3.091144 3.091502 2.498644 0.000000 7.801757 8.643851 5.465397 13.247474 4.022584 3.523078 3.515910 2.191021 2.193948 1.107404 6.301616 6.349742 6.821438 7.748821 8.632066 9.700963 10.725959 9.942594 11.833851 11.125751 12.036641 4.154731 4.340452 3.849494 4.347024 3.847431 2.542233 2.495897 2.497022 2.550217 1.781959 0.000000 2.566245 4.604124 2.118067 8.330253 2.753567 2.500784 3.987848 4.016394 5.088670 4.969817 1.101820 3.424789 2.164439 3.973392 3.913592 4.769916 6.135261 4.655185 7.152440 5.925310 7.081662 3.435207 2.147046 2.367378 4.604194 3.904131 4.364800 4.498579 5.524124 5.979209 4.987964 5.989886 0.000000 2.657946 4.632942 2.110079 8.496745 3.458275 3.897109 4.541293 5.433848 5.919754 6.196090 1.104163 2.714383 2.167115 2.611679 3.988540 4.888497 6.243527 4.814558 7.282973 6.096170 7.239107 4.013382 3.678278 3.833595 4.769485 4.476467 5.967788 5.795570 6.279563 6.709154 6.247358 7.259147 1.761322 0.000000 4.296188 4.886454 2.173310 10.622928 2.839762 4.173774 3.661195 5.222693 4.825280 5.712213 2.853967 1.120490 2.880502 2.184491 5.079813 6.471437 7.513947 7.029130 8.830470 8.420159 9.253569 2.553947 4.255821 4.757501 3.325239 4.294377 6.160465 5.093855 4.671080 5.573931 6.223234 6.594429 3.859279 3.215925 0.000000 5.491604 6.490980 2.104270 11.861441 2.615168 4.131933 2.638503 5.084427 3.964764 5.105381 3.410423 1.103742 4.112716 2.152591 6.511573 7.827235 8.991900 8.165224 10.256103 9.536489 10.521678 2.772793 4.634539 4.469068 1.962450 3.106000 6.097165 5.199636 4.058009 4.444512 5.445079 6.025749 4.209560 3.683886 1.775784 0.000000 2.119649 2.684293 2.849524 8.227937 2.980434 3.069216 4.525453 4.113264 5.301805 5.346104 2.217979 3.485954 1.105843 4.423301 2.711423 4.075778 5.107204 4.740563 6.405438 6.115821 6.855462 2.709031 2.321814 3.801002 4.950804 5.049895 4.613917 3.912483 5.204058 6.361341 5.868916 6.145704 2.580793 3.108067 3.102192 4.328109 0.000000 2.118298 2.676275 2.925670 8.251371 3.748548 4.348950 5.133022 5.586853 6.224828 6.598010 2.223813 2.910301 1.105300 3.316560 2.711178 4.085388 5.118473 4.755301 6.422160 6.135310 6.875928 3.551674 3.823857 4.890769 5.232974 5.591932 6.210660 5.451368 6.138294 7.173772 7.049781 7.489536 3.104809 2.523096 2.414155 3.947766 1.788492 0.000000 5.628261 6.587368 3.474653 11.512872 4.641777 5.989353 4.969080 7.204593 6.378925 7.423195 4.050517 2.178996 4.560122 1.105522 6.541391 7.709145 8.815406 7.998821 9.997810 9.282555 10.228415 4.786144 6.199123 6.192244 4.339962 5.184176 8.122917 7.315917 6.468593 6.831862 7.666482 8.393858 5.052481 3.682395 2.531706 2.432889 5.217321 3.980958 0.000000 5.204101 6.741720 2.750358 11.001365 4.093716 5.200097 4.366831 6.546215 5.904763 6.734000 3.249088 2.184264 4.299298 1.104746 6.387977 7.408302 8.681044 7.406545 9.763527 8.644530 9.766785 4.646173 5.487323 5.102605 4.006733 4.222432 7.347927 6.917221 6.288524 6.341308 6.741608 7.793310 4.013834 2.706324 3.105318 2.538416 5.053048 4.130248 1.792962 0.000000 4.053251 5.287063 2.915930 9.764687 4.341098 5.366951 5.127370 6.775413 6.589103 7.310714 2.815944 2.215532 3.260197 1.104785 5.022486 6.067309 7.230993 6.260508 8.349701 7.520841 8.497061 4.593728 5.313808 5.504662 4.862676 5.251677 7.536023 6.943957 6.759044 7.242177 7.501204 8.341897 3.813173 2.194092 2.539042 3.094434 4.160586 2.770513 1.780184 1.791093 0.000000 4.051348 2.565739 7.605372 4.620685 8.033645 7.785475 9.586483 8.638663 10.304514 10.096345 6.400649 7.970092 5.046879 8.230592 2.669187 2.167400 1.095275 3.432071 2.175423 3.918533 3.453178 7.729432 6.740353 8.288706 9.977754 10.005398 8.695436 8.323525 10.120553 11.389718 10.564541 10.746027 6.528948 6.609555 7.401904 8.988375 5.073123 5.079934 8.849907 8.915940 7.388734 0.000000 2.416684 4.023917 5.613711 4.616132 6.382381 5.918156 7.759924 7.177839 8.771011 8.440616 4.138360 6.444728 3.820215 6.416758 2.765331 2.173593 3.435302 1.093677 3.921253 2.170401 3.450896 6.721525 5.052413 5.834506 8.304531 7.701757 7.147749 7.445794 9.062951 9.726940 8.467907 9.330096 3.806197 3.980899 6.518554 7.476786 4.412621 4.425230 7.362954 6.586890 5.618876 4.328442 0.000000 5.831231 4.966943 9.599185 2.689961 10.098477 9.652594 11.645198 10.518543 12.386333 12.011661 8.246335 10.096871 7.107890 10.194669 4.663464 3.449836 2.169994 3.924386 1.096752 3.454274 2.189353 9.945066 8.574636 9.973192 12.120901 11.920943 10.391880 10.330761 12.314279 13.466576 12.347253 12.661834 8.179299 8.302545 9.662824 11.155234 7.248160 7.265027 10.873037 10.739374 9.266482 2.511184 5.018002 0.000000 4.824504 5.855021 8.092158 2.688476 8.823334 8.201417 10.174506 9.339328 11.125245 10.639352 6.623445 8.924407 6.281996 8.776122 4.713040 3.448412 3.920322 2.170276 3.453821 1.096863 2.188245 9.169640 7.304654 8.026090 10.766425 10.042240 9.119258 9.624944 11.446338 12.073860 10.587332 11.467936 6.200586 6.385766 8.990823 9.959755 6.791138 6.812144 9.683927 8.877543 7.908663 5.015387 2.502797 4.362365 0.000000 6.833827 7.218235 10.371341 1.016072 11.035892 10.375455 12.451736 11.390539 13.323216 12.777553 8.896083 11.130272 8.319312 10.989392 6.312779 4.845715 4.551778 4.058595 3.374489 2.664543 2.101880 11.256238 9.397844 10.296115 13.044914 12.395995 11.093436 11.558208 13.554848 14.315175 12.792846 13.527379 8.525749 8.703669 11.059572 12.192688 8.714654 8.739442 11.827854 11.185306 10.056514 5.514874 4.776566 3.703352 2.469851 0.000000 7.140438 6.946800 10.872821 1.016088 11.464307 10.862791 12.956368 11.793926 13.760562 13.254537 9.422472 11.523676 8.580674 11.468339 6.297786 4.845786 4.056405 4.554367 2.663939 3.374189 2.101583 11.516183 9.817035 10.955019 13.511359 13.044111 11.531729 11.798914 13.855340 14.803228 13.408306 13.946188 9.168295 9.327665 11.283725 12.599566 8.860336 8.883907 12.233934 11.819872 10.509748 4.782954 5.511225 2.470802 3.701857 1.743725 0.000000 0.5936955 0.1027880 0.0957943 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 249 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 12921 LenP2D= 39885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.637980471413 -921.704882974778 -0.066902503365 -921.978863187520 -0.273980212742 -920.659551107864 1.319312079656 -921.955927495067 -1.296376387203 -922.109450144610 -0.153522649543 -922.110290469796 -0.000840325187 -922.110658851674 -0.000368381878 -922.110705547571 -0.000046695897 -922.110609747270 0.000095800301 -922.110608525068 0.000001222202 -922.110610433848 -0.000001908780 -922.110610417624 0.000000016224 -922.110610496103 -0.000000078479 -922.110610501193 -0.000000005090 -922.110610501327 -0.000000000134 -922.110610501370 -0.000000000043 -922.110610501 17 9.189813145947e+02 -5.487472018439e+03 1.976878190095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01638159e+00 1.27581584e-01 7.85116299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012777870 -0.001100750 0.026852278 -0.024789749 -0.003671780 -0.051251836 0.003843200 -0.003759337 0.003669299 -0.014080141 -0.002365923 -0.004999119 -0.018021643 0.006863381 0.011244530 -0.003195410 0.011479268 -0.004364406 -0.008426002 0.005592802 -0.003262841 -0.004228776 0.002412963 0.000313181 -0.002467513 0.003607486 0.001184187 -0.002921004 0.005081609 -0.002625063 0.015226522 -0.000779505 0.010713251 -0.012991672 -0.021853089 0.015524814 -0.008602617 0.000766175 -0.004219203 0.006107363 -0.012933747 -0.005311584 0.045188648 0.006602925 0.027573389 -0.044286542 -0.006990701 -0.009235399 0.023720032 -0.002782092 -0.012078906 0.013719728 0.010115435 0.025743274 0.000313364 -0.008512772 -0.019417149 -0.013134419 0.006965745 0.014157768 0.039222415 0.006087021 0.014070051 0.006983723 0.003207744 -0.013026078 0.007789055 -0.003592134 0.001720233 -0.002040206 -0.004667351 0.005264923 0.002268907 -0.007700126 -0.001443987 -0.000183765 -0.002382557 0.007027355 0.002180702 0.006191275 0.003617874 0.003638947 0.001846599 -0.007023472 0.002970773 0.001140170 -0.007564844 -0.006956142 -0.001757534 -0.002070578 -0.003839815 -0.000622126 0.007164697 -0.003986422 0.006612930 -0.002722281 -0.003984551 0.008133852 -0.001367124 -0.001475419 -0.008837821 -0.002833873 0.004900487 0.002245643 -0.012392040 -0.006796910 0.005145574 -0.001627079 -0.008159732 0.002885941 -0.005428168 -0.004881663 -0.004258033 -0.006304901 -0.001768622 -0.006053488 -0.003016200 -0.001445079 0.002845201 0.005104836 0.007096525 -0.001045157 0.001965131 -0.004597169 -0.001079807 -0.004643919 -0.006181089 -0.001590687 -0.000023535 0.006015565 -0.001351234 -0.002422265 0.002766890 0.002793113 0.005450154 0.002650902 0.001243368 0.002793921 0.004060453 -0.000178462 -0.000479297 0.051251836 0.011269519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.143693837720 -922.143763989898 -0.000070152179 -922.144005267541 -0.000241277643 -922.144003803143 0.000001464398 -922.144006320049 -0.000002516907 -922.144006283297 0.000000036752 -922.144006425604 -0.000000142307 -922.144006432022 -0.000000006418 -922.144006432191 -0.000000000170 -922.144006432247 -0.000000000056 -922.144006432281 -0.000000000034 -922.144006432 11 9.173874956937e+02 -5.393459711391e+03 1.931023293591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788280 -18.739528 -14.022205 -13.978167 -10.009779 -9.963142 -9.937113 -9.917685 -9.910453 -9.910242 -9.909073 -9.908487 -9.907965 -9.906140 -9.905908 -9.885314 -9.884769 -9.883430 -9.882673 -9.878800 -9.878516 -0.986492 -0.909200 -0.853855 -0.825986 -0.769248 -0.738396 -0.693770 -0.679474 -0.674794 -0.667625 -0.658312 -0.630484 -0.587620 -0.564597 -0.557904 -0.540685 -0.532998 -0.504135 -0.498908 -0.484504 -0.482166 -0.480190 -0.453617 -0.442762 -0.413633 -0.404123 -0.402597 -0.398135 -0.394589 -0.385575 -0.378372 -0.378236 -0.374144 -0.369869 -0.364757 -0.356297 -0.351393 -0.342020 -0.333880 -0.327165 -0.324430 -0.313599 -0.307756 -0.304420 -0.299256 -0.294828 -0.289654 -0.286894 -0.284660 -0.272554 -0.268580 -0.258361 -0.248681 -0.240644 -0.228284 -0.211827 -0.183972 -0.150461 -0.064058 -0.037525 0.023265 0.048251 0.054297 0.076989 0.090108 0.095583 0.097664 0.103764 0.104980 0.106241 0.115563 0.117523 0.123590 0.131573 0.133751 0.139446 0.141166 0.148186 0.152327 0.153517 0.157224 0.161787 0.163996 0.168862 0.175753 0.177835 0.183367 0.190363 0.196456 0.201339 0.202686 0.205310 0.206972 0.210658 0.213110 0.217589 0.218050 0.222180 0.229941 0.235900 0.236912 0.247251 0.253597 0.259933 0.264177 0.275348 0.280085 0.283940 0.288446 0.293409 0.300944 0.306461 0.306934 0.318217 0.322006 0.330494 0.330953 0.343443 0.346578 0.352257 0.355662 0.356762 0.359120 0.366489 0.375581 0.380034 0.385995 0.390804 0.394696 0.399473 0.402064 0.411704 0.414983 0.421168 0.423758 0.429155 0.433647 0.437743 0.441340 0.448287 0.468770 0.475503 0.480158 0.483467 0.494407 0.497345 0.501359 0.506741 0.518776 0.538024 0.541428 0.545178 0.560183 0.593314 0.627482 0.632491 0.643221 0.654640 0.662552 0.677051 0.688257 0.710134 0.716776 0.735933 0.745826 0.754340 0.781957 0.810084 0.826538 0.842397 0.856158 0.882672 0.888416 0.894129 0.907865 0.928052 0.936018 0.942125 0.945707 0.954945 0.959176 0.969134 0.973962 0.987266 0.997231 1.020343 1.033992 1.041053 1.054648 1.064329 1.069738 1.096429 1.099747 1.113939 1.115609 1.121901 1.133787 1.141199 1.144876 1.162188 1.180461 1.197999 1.205950 1.213510 1.223454 1.236257 1.258158 1.273477 1.310141 1.325275 1.352294 1.378310 1.406305 1.412460 1.448225 1.470893 1.497359 1.668313 1.698841 1.784443 22.274989 22.474175 22.489932 22.522960 22.563129 22.573436 22.582338 22.609430 22.617039 22.646571 22.651199 22.670060 22.675960 22.685405 22.711510 22.715300 22.779869 31.479215 31.582994 41.536204 41.574894 29.115773 29.117276 22.046875 22.049351 15.956427 15.958000 15.958410 15.960233 15.958764 15.957360 15.954454 15.953611 15.954904 15.954906 15.954992 15.958231 15.956944 15.958464 15.958348 15.957123 15.956947 2.474482 2.798482 1.859978 1.692581 1.571798 1.330843 1.621125 1.614041 1.473093 1.541294 1.435197 1.597563 1.585201 1.484004 1.476998 1.438573 1.405801 1.666535 1.351327 1.267928 1.259515 1.326854 1.570960 1.089679 1.147159 1.260422 1.140296 1.572114 1.294495 1.153483 1.352999 1.030188 1.510487 1.474402 1.326210 1.166232 1.272646 1.210235 1.588475 1.197855 1.179096 1.242184 1.374154 1.409353 1.203981 1.264028 1.294803 1.896543 1.196258 1.385418 1.148062 1.354219 1.367733 2.142764 1.242540 2.453893 1.564632 1.745145 1.906972 1.377515 1.951812 1.290095 2.044900 1.160063 1.093760 1.185344 1.192354 1.162644 1.033148 1.130966 1.197273 1.769659 1.164945 1.299661 1.379185 1.102927 1.186658 1.195855 1.342711 1.325389 1.424454 1.571213 1.342986 1.412660 1.285024 1.069129 1.518506 1.630821 1.347118 1.372760 1.294445 1.332505 1.364227 1.399263 1.362400 1.498144 1.352129 1.231663 1.210945 1.562231 1.340044 1.438539 1.799222 1.356395 1.294224 1.468728 1.474303 1.363469 1.638969 1.396321 1.524181 1.248781 1.568763 1.551101 1.651187 1.517067 1.348107 1.701340 1.511321 1.439397 2.078452 1.912588 1.450605 1.574515 1.789621 1.675705 1.633905 1.707854 1.635878 2.079171 1.954637 1.819440 2.219881 1.636560 2.362950 2.399132 2.207519 2.253064 2.478945 2.150254 2.098966 2.152647 2.290236 2.281693 1.802376 2.111475 2.423733 2.149141 2.152241 2.249459 2.492503 2.101970 2.149777 1.986408 3.231954 2.497741 2.153247 2.057415 1.952147 2.326253 2.052570 1.683284 2.345125 2.294130 2.347668 2.019287 2.620294 2.530467 2.481186 2.728863 2.781211 3.008188 2.885709 2.859183 2.950175 2.887598 2.864022 2.983088 2.866124 2.781758 2.872382 3.080708 2.987699 3.027153 2.937328 2.870042 2.927717 2.898615 3.041639 2.921669 2.882009 2.665312 2.641194 2.627530 2.619225 2.720802 2.614601 2.633735 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39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294881 -0.269558 -0.129209 -0.684870 0.064319 -0.464136 -0.435125 -0.414118 -0.398074 -0.383928 -0.459438 -0.313304 -0.275296 -0.715568 0.179209 0.225086 -0.335567 -0.325127 -0.406377 -0.400567 0.499854 0.162905 0.212577 0.202477 0.190373 0.206034 0.198389 0.193842 0.191879 0.197230 0.190604 0.196531 0.246774 0.237963 0.180597 0.204836 0.235333 0.234755 0.214105 0.228991 0.218735 0.265066 0.265207 0.220888 0.219360 0.310427 0.310795 0.00000 1.22658319e+00 4.79984697e-01 9.69338812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1177 1.2200 2.4638 4.1568 -80.2589 -127.8242 -128.4731 9.0053 13.6678 1.6749 31.9265 -15.6388 -16.2877 9.0053 13.6678 1.6749 436.3142 -0.8043 28.0728 -6.4875 75.7390 44.6675 49.9670 17.7574 -3.1317 5.0461 -9293.7227 -1857.1936 -779.8196 550.7609 321.5687 -26.6583 8.9831 26.9085 7.1437 -2450.9252 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AuxInfo=1/0/N:14,12,10,8,9,6,7,17,18,19,20,11,13,16,21,5,15,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s3;s1s11;s12;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000050793 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:14,12,10,8,9,6,7,17,18,19,20,11,13,16,21,5,15,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s3;s1s11;s12;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10366.inp" -scrdir="/scratch/" chk=000050793-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050793 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.075345 0.016741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.9049225402 262 608 262 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:14,12,10,8,9,6,7,17,18,19,20,11,13,16,21,5,15,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s3;s1s11;s12;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334102 0.000000 3.787192 5.246063 0.000000 6.421342 6.515135 10.090827 0.000000 4.493373 5.645506 1.503533 10.718749 0.000000 4.378111 5.660076 2.550105 10.105638 1.550737 0.000000 5.987695 7.176022 2.507547 12.183713 1.555628 2.520074 0.000000 5.658469 6.587619 3.914513 11.090585 2.563312 1.548689 2.955491 0.000000 6.990458 7.940014 3.892996 13.026254 2.576715 2.974562 1.547216 2.537750 0.000000 6.914006 7.936185 4.418102 12.519877 3.025561 2.563569 2.552317 1.544503 1.545157 0.000000 2.418750 4.244873 1.480696 8.625699 2.545477 2.892682 3.831995 4.405176 5.080652 5.271826 0.000000 4.447691 5.516409 1.489452 10.789338 2.487125 3.865107 3.093797 5.041334 4.478674 5.375015 2.485922 0.000000 1.486137 2.735285 2.561419 7.890469 3.238347 3.502714 4.730770 4.796740 5.765408 5.915388 1.546473 3.107440 0.000000 4.738449 5.972083 2.538975 10.708997 3.867655 5.088666 4.369740 6.405156 5.849949 6.728166 3.003434 1.540838 3.702135 0.000000 1.407867 1.259677 4.985553 5.722942 5.541102 5.393685 7.081645 6.482918 7.955005 7.843769 3.733813 5.473061 2.451843 5.782786 0.000000 2.396630 2.439739 6.181594 4.244872 6.779620 6.439543 8.305446 7.516216 9.178500 8.921949 4.801727 6.766664 3.762935 6.918746 1.478830 0.000000 3.708919 2.904284 7.449690 3.725764 7.965585 7.618628 9.513180 8.565851 10.300757 10.022455 6.126709 7.940189 4.941654 8.109612 2.493988 1.421934 0.000000 2.781286 3.717922 6.365941 3.728245 7.063639 6.594803 8.513125 7.759883 9.457416 9.109611 4.897835 7.107553 4.267028 7.117175 2.545651 1.421979 2.447155 0.000000 4.853745 4.305168 8.637899 2.449332 9.182500 8.728385 10.717287 9.666662 11.508076 11.137594 7.252415 9.190609 6.195695 9.270127 3.791778 2.457247 1.401506 2.827634 0.000000 4.183997 4.893467 7.718342 2.449272 8.408563 7.846460 9.836436 8.957101 10.756597 10.320220 6.243815 8.478430 5.669615 8.411610 3.825527 2.455593 2.823460 1.402733 2.459093 0.000000 5.063560 5.149933 8.776112 1.390564 9.399392 8.848379 10.883490 9.861906 11.736104 11.292459 7.322281 9.450174 6.521866 9.424613 4.332460 2.854309 2.454828 2.457795 1.428914 1.428651 0.000000 4.589770 5.262264 2.165457 10.843292 1.123722 2.166377 2.177175 2.767134 2.785828 3.349336 3.052304 2.656788 3.224449 4.169335 5.408423 6.757645 7.813717 7.260684 9.104440 8.632596 9.489784 0.000000 3.517666 4.731053 2.828905 9.086692 2.206405 1.105699 3.499731 2.169401 3.982856 3.505565 2.627846 4.127638 2.855950 5.258221 4.425215 5.423666 6.565003 5.636710 7.665042 6.882869 7.822750 2.526024 0.000000 4.667285 6.294559 2.779872 10.133728 2.177079 1.109665 2.773227 2.185683 3.366497 2.834637 3.022530 4.216507 3.986851 5.220597 5.828296 6.719183 7.984540 6.639027 8.993474 7.817592 8.937694 3.085616 1.783761 0.000000 6.414559 7.485406 2.742099 12.751025 2.205261 3.495713 1.105652 3.969935 2.177053 3.503506 4.208450 2.758503 5.056779 3.956622 7.480416 8.771621 9.960474 9.043945 11.207576 10.398014 11.426633 2.543682 4.369621 3.785385 0.000000 6.203402 7.688230 2.721018 12.217004 2.164399 2.756050 1.108360 3.341306 2.191720 2.826002 3.923060 3.496994 5.096004 4.497122 7.421000 8.529679 9.815316 8.553902 10.942469 9.821558 10.965127 3.081510 3.775366 2.544956 1.777626 0.000000 5.924282 6.885195 4.723162 10.833312 3.516317 2.181887 3.959076 1.107348 3.503711 2.191812 4.962406 5.968432 5.308328 7.257466 6.685299 7.550506 8.557829 7.699839 9.553933 8.790146 9.676562 3.773712 2.479248 2.508964 5.014682 4.161585 0.000000 5.711378 6.240384 4.227380 11.165905 2.831793 2.181290 3.374733 1.109904 2.823356 2.178131 4.710972 5.148010 4.776667 6.604533 6.342470 7.461715 8.388543 7.902097 9.552235 9.126351 9.905359 2.571812 2.486836 3.097356 4.217456 4.034249 1.778494 0.000000 7.094966 7.719884 4.212052 13.178961 2.850205 3.397285 2.183696 2.826810 1.110174 2.179184 5.381591 4.576402 5.796141 6.046322 7.909884 9.210367 10.234486 9.651127 11.497267 10.979246 11.858247 2.599058 4.231508 4.060655 2.503520 3.103965 3.840241 2.659411 0.000000 7.997283 9.005133 4.688015 14.049111 3.529947 3.975838 2.184851 3.503956 1.107311 2.193331 5.963916 5.137005 6.759779 6.397789 9.006716 10.226202 11.373408 10.457854 12.574824 11.749720 12.767886 3.796141 5.026902 4.184591 2.493023 2.524034 4.354523 3.839465 1.779071 0.000000 7.185248 8.475775 4.633249 12.621947 3.449939 2.847318 2.837408 2.178795 2.178937 1.109597 5.430462 5.707872 6.296313 6.911271 8.229352 9.207382 10.381707 9.225577 11.425019 10.380842 11.442965 4.055219 3.833364 2.668354 3.827366 2.660433 2.500267 3.091143 3.091502 2.498644 0.000000 7.801758 8.643851 5.465397 13.247474 4.022583 3.523078 3.515910 2.191022 2.193947 1.107404 6.301616 6.349743 6.821438 7.748822 8.632066 9.700963 10.725959 9.942594 11.833851 11.125751 12.036642 4.154731 4.340452 3.849494 4.347024 3.847431 2.542232 2.495897 2.497021 2.550217 1.781959 0.000000 2.566246 4.604124 2.118067 8.330253 2.753566 2.500784 3.987848 4.016393 5.088670 4.969817 1.101819 3.424789 2.164439 3.973392 3.913591 4.769917 6.135261 4.655185 7.152440 5.925310 7.081663 3.435207 2.147046 2.367378 4.604194 3.904131 4.364800 4.498579 5.524123 5.979209 4.987964 5.989886 0.000000 2.657946 4.632942 2.110080 8.496745 3.458275 3.897109 4.541293 5.433848 5.919754 6.196090 1.104164 2.714383 2.167116 2.611679 3.988540 4.888497 6.243528 4.814558 7.282973 6.096170 7.239108 4.013383 3.678278 3.833595 4.769485 4.476467 5.967789 5.795569 6.279563 6.709153 6.247358 7.259147 1.761322 0.000000 4.296188 4.886454 2.173310 10.622928 2.839763 4.173774 3.661195 5.222694 4.825280 5.712213 2.853967 1.120490 2.880503 2.184491 5.079813 6.471437 7.513947 7.029131 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1.104785 5.022486 6.067308 7.230992 6.260507 8.349700 7.520840 8.497061 4.593728 5.313809 5.504663 4.862676 5.251678 7.536024 6.943957 6.759045 7.242177 7.501204 8.341897 3.813172 2.194092 2.539042 3.094434 4.160586 2.770513 1.780184 1.791093 0.000000 4.051348 2.565739 7.605372 4.620684 8.033645 7.785476 9.586483 8.638663 10.304514 10.096345 6.400650 7.970092 5.046879 8.230592 2.669188 2.167401 1.095275 3.432071 2.175423 3.918533 3.453178 7.729432 6.740353 8.288706 9.977755 10.005398 8.695437 8.323525 10.120553 11.389718 10.564541 10.746027 6.528949 6.609556 7.401904 8.988375 5.073124 5.079935 8.849908 8.915940 7.388734 0.000000 2.416685 4.023917 5.613712 4.616132 6.382381 5.918156 7.759925 7.177839 8.771011 8.440615 4.138360 6.444728 3.820215 6.416759 2.765331 2.173593 3.435302 1.093678 3.921253 2.170401 3.450896 6.721525 5.052413 5.834506 8.304532 7.701757 7.147750 7.445794 9.062951 9.726939 8.467907 9.330096 3.806197 3.980899 6.518554 7.476786 4.412621 4.425231 7.362954 6.586890 5.618876 4.328442 0.000000 5.831231 4.966943 9.599185 2.689962 10.098477 9.652594 11.645198 10.518543 12.386333 12.011661 8.246335 10.096871 7.107889 10.194669 4.663464 3.449836 2.169994 3.924386 1.096753 3.454275 2.189353 9.945065 8.574636 9.973192 12.120901 11.920944 10.391880 10.330761 12.314279 13.466576 12.347253 12.661834 8.179299 8.302545 9.662825 11.155234 7.248160 7.265027 10.873037 10.739374 9.266481 2.511183 5.018002 0.000000 4.824505 5.855021 8.092159 2.688475 8.823335 8.201417 10.174507 9.339328 11.125245 10.639352 6.623445 8.924408 6.281996 8.776123 4.713040 3.448411 3.920322 2.170276 3.453821 1.096862 2.188245 9.169640 7.304654 8.026091 10.766425 10.042240 9.119259 9.624944 11.446338 12.073860 10.587332 11.467937 6.200587 6.385767 8.990823 9.959755 6.791139 6.812144 9.683926 8.877543 7.908663 5.015387 2.502797 4.362365 0.000000 6.833826 7.218235 10.371341 1.016072 11.035892 10.375455 12.451736 11.390539 13.323216 12.777553 8.896082 11.130272 8.319311 10.989392 6.312779 4.845714 4.551778 4.058595 3.374489 2.664543 2.101879 11.256238 9.397844 10.296115 13.044914 12.395995 11.093437 11.558208 13.554847 14.315174 12.792845 13.527379 8.525749 8.703668 11.059572 12.192687 8.714654 8.739441 11.827853 11.185305 10.056513 5.514873 4.776566 3.703352 2.469850 0.000000 7.140439 6.946799 10.872821 1.016088 11.464307 10.862792 12.956369 11.793926 13.760562 13.254538 9.422472 11.523676 8.580673 11.468339 6.297786 4.845786 4.056405 4.554368 2.663940 3.374190 2.101584 11.516183 9.817036 10.955020 13.511360 13.044111 11.531730 11.798915 13.855340 14.803228 13.408307 13.946189 9.168296 9.327665 11.283726 12.599566 8.860337 8.883907 12.233933 11.819873 10.509748 4.782954 5.511225 2.470802 3.701857 1.743726 0.000000 C17H26N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:14,12,10,8,9,6,7,17,18,19,20,11,13,16,21,5,15,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,17.3,20.1/rA:47OO1NNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s3;s1s11;s12;s1s2;s15;s16;s16;s17;s18;s4s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5936955 0.1027880 0.0957943 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 12921 LenP2D= 39885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.701464803366 -921.851650236157 -0.150185432791 -921.955746597750 -0.104096361593 -921.024777009832 0.930969587918 -922.054492825052 -1.029715815220 -922.132777277575 -0.078284452522 -922.143041602117 -0.010264324542 -922.143701265082 -0.000659662966 -922.143811380310 -0.000110115228 -922.143820356378 -0.000008976068 -922.144014194793 -0.000193838414 -922.144013493050 0.000000701743 -922.144014723230 -0.000001230180 -922.144014832765 -0.000000109536 -922.144014907682 -0.000000074916 -922.144014911871 -0.000000004189 -922.144014912180 -0.000000000309 -922.144014912235 -0.000000000055 -922.144014912223 0.000000000012 -922.144014912 19 9.173874541050e+02 -5.393459702745e+03 1.931023311187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631185. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.40D+02 1.81D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.57D+02 2.64D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.66D-01 1.06D-01. 141 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.52D-04 2.16D-03. 72 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.86D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.54D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.04D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 644 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.734 -19.731 163.739 -17.429 6.183 182.776 473.790 -53.978 241.275 -49.295 24.696 386.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4237.400S 2017-05-16T12:23:50.000+02:00 -18.78828 -18.73953 -14.02220 -13.97817 -10.00978 -9.96314 -9.93711 -9.91769 -9.91045 -9.91024 -9.90907 -9.90848 -9.90796 -9.90614 -9.90591 -9.88532 -9.88477 -9.88343 -9.88268 -9.87880 -9.87852 -0.98649 -0.90920 -0.85385 -0.82599 -0.76925 -0.73840 -0.69377 -0.67947 -0.67479 -0.66762 -0.65831 -0.63048 -0.58762 -0.56460 -0.55790 -0.54069 -0.53300 -0.50413 -0.49891 -0.48450 -0.48217 -0.48019 -0.45362 -0.44276 -0.41364 -0.40412 -0.40260 -0.39813 -0.39459 -0.38558 -0.37837 -0.37824 -0.37414 -0.36987 -0.36476 -0.35630 -0.35139 -0.34202 -0.33388 -0.32716 -0.32443 -0.31360 -0.30776 -0.30442 -0.29926 -0.29483 -0.28965 -0.28689 -0.28466 -0.27255 -0.26858 -0.25836 -0.24868 -0.24064 -0.22828 -0.21183 -0.18397 -0.15046 -0.06406 -0.03752 0.02327 0.04825 0.05430 0.07699 0.09011 0.09558 0.09767 0.10377 0.10498 0.10624 0.11556 0.11752 0.12359 0.13157 0.13375 0.13945 0.14116 0.14819 0.15233 0.15352 0.15723 0.16179 0.16400 0.16886 0.17575 0.17784 0.18337 0.19036 0.19646 0.20134 0.20269 0.20531 0.20697 0.21066 0.21311 0.21759 0.21805 0.22218 0.22994 0.23590 0.23691 0.24725 0.25360 0.25994 0.26419 0.27535 0.28008 0.28394 0.28845 0.29342 0.30095 0.30647 0.30694 0.31821 0.32201 0.33049 0.33096 0.34345 0.34658 0.35226 0.35567 0.35677 0.35912 0.36649 0.37558 0.38004 0.38600 0.39081 0.39470 0.39947 0.40207 0.41170 0.41498 0.42117 0.42376 0.42916 0.43365 0.43775 0.44134 0.44829 0.46877 0.47551 0.48016 0.48347 0.49441 0.49735 0.50136 0.50674 0.51877 0.53802 0.54143 0.54518 0.56019 0.59331 0.62748 0.63249 0.64322 0.65464 0.66255 0.67705 0.68825 0.71014 0.71678 0.73593 0.74582 0.75433 0.78195 0.81008 0.82654 0.84239 0.85616 0.88267 0.88841 0.89413 0.90787 0.92805 0.93602 0.94212 0.94571 0.95495 0.95918 0.96913 0.97396 0.98726 0.99723 1.02034 1.03400 1.04105 1.05465 1.06433 1.06974 1.09643 1.09975 1.11394 1.11561 1.12190 1.13379 1.14120 1.14488 1.16219 1.18046 1.19800 1.20595 1.21351 1.22345 1.23626 1.25816 1.27348 1.31014 1.32528 1.35230 1.37831 1.40631 1.41246 1.44823 1.47089 1.49736 1.66832 1.69885 1.78445 22.27499 22.47417 22.48993 22.52296 22.56313 22.57344 22.58234 22.60943 22.61704 22.64657 22.65120 22.67006 22.67596 22.68540 22.71151 22.71530 22.77987 31.47922 31.58299 41.53620 41.57489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294893 -0.269564 -0.129268 -0.684879 0.064382 -0.464203 -0.435127 -0.414084 -0.398131 -0.383926 -0.459360 -0.313277 -0.275299 -0.715574 0.179226 0.225081 -0.335591 -0.325092 -0.406388 -0.400573 0.499875 0.162908 0.212581 0.202496 0.190369 0.206040 0.198381 0.193840 0.191900 0.197239 0.190614 0.196531 0.246764 0.237947 0.180584 0.204835 0.235321 0.234752 0.214105 0.228990 0.218731 0.265067 0.265197 0.220886 0.219364 0.310428 0.310796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.294893 -0.269564 -0.129268 -0.063655 0.227290 -0.049126 -0.038718 -0.021864 -0.008993 0.003219 0.025350 0.072143 0.194774 -0.053748 0.179226 0.225081 -0.070523 -0.059895 -0.185502 -0.181209 0.499875 0.00000 1.24564259e+00 -4.72727542e-01 -9.48384620e-01 2.99734256e+02 -1.97312786e+01 1.63738985e+02 -1.74289582e+01 6.18268755e+00 1.82775902e+02 -11.1501 -0.0011 -0.0008 -0.0006 4.2854 5.8379 14.8529 19.1394 29.3679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5842 17.8330 28.9198 49.5640 51.1228 57.9161 88.3437 100.0858 120.1493 131.4115 168.7797 199.5839 211.5188 218.9634 228.6649 280.4617 291.8798 309.7819 328.1123 335.3952 341.4969 366.0205 391.2813 407.6601 411.4805 415.9337 432.8335 444.7793 463.0014 479.4740 508.1529 529.2762 575.0610 607.0959 633.8806 677.2325 754.5617 755.1460 769.2463 779.0817 785.3687 803.4417 813.4650 824.3667 828.6696 843.2510 853.1515 884.9356 895.4565 923.6956 929.4589 946.0567 973.5435 983.1865 996.2634 998.6969 1017.5944 1031.2628 1044.7718 1049.4303 1054.6916 1058.8637 1068.0505 1079.0674 1106.5121 1113.8269 1130.2478 1143.1454 1152.4556 1170.4404 1179.8762 1211.9978 1227.5512 1244.1377 1251.0369 1252.9018 1260.4936 1281.0013 1300.6029 1307.8104 1309.2496 1310.9039 1316.7640 1325.9211 1333.7094 1339.9059 1342.0297 1345.7633 1365.1475 1369.1847 1380.8472 1387.7858 1391.7937 1447.7584 1458.2990 1462.5118 1463.1234 1466.0291 1469.9567 1474.9029 1477.2754 1482.3928 1492.6101 1501.6552 1516.9677 1570.2948 1612.2375 1631.7800 1646.3356 2815.3200 2847.7744 2963.6666 2966.8927 2968.3050 2969.7318 2982.4650 2983.2547 2999.7498 3026.1745 3026.8284 3027.8660 3036.0224 3038.1750 3042.7013 3050.1165 3056.4747 3077.5415 3086.3157 3089.3194 3123.2020 3125.9829 3158.4317 3173.0237 3560.8686 3700.7237 4.6080 4.0859 3.1238 3.9494 3.4052 3.5084 6.5777 3.0101 3.4472 2.9733 2.8384 3.5141 1.7020 2.7402 1.9316 1.9351 4.8551 3.1379 3.5583 4.7249 2.1803 3.1796 2.4308 1.1489 1.2789 2.1118 2.8664 3.1212 3.5612 1.6961 2.8314 3.1259 2.7274 6.4013 6.9057 3.9902 3.4050 3.9236 1.2042 3.1694 1.4543 1.2187 3.4475 1.2652 5.1686 1.8474 1.8406 1.8724 1.4019 2.9438 3.8067 2.2221 1.3628 1.3520 2.5206 2.7663 1.4803 3.7763 2.1652 1.3851 4.5164 1.8589 1.6791 1.6950 1.7589 2.3171 1.2156 2.1786 1.8252 1.5393 1.1399 2.0293 1.4198 1.3918 2.6905 1.2708 1.2474 1.1911 1.1607 1.3260 1.2506 1.3101 1.3027 2.9630 1.4202 1.5033 1.4694 1.4927 1.4008 1.3425 1.3486 1.2998 4.7920 4.2182 1.0832 1.0833 1.0887 1.0665 1.0800 1.0733 1.0748 1.0648 1.0826 1.0722 3.1940 7.2912 10.2793 3.2431 1.4377 1.0804 1.0727 1.0629 1.0609 1.0652 1.0619 1.0608 1.0368 1.0568 1.0934 1.0755 1.0871 1.0985 1.0941 1.0962 1.1000 1.1033 1.0979 1.1006 1.1021 1.0894 1.0893 1.0953 1.0949 1.0450 1.1040 0.0006 0.0008 0.0015 0.0057 0.0052 0.0069 0.0302 0.0178 0.0293 0.0303 0.0476 0.0825 0.0449 0.0774 0.0595 0.0897 0.2437 0.1774 0.2257 0.3132 0.1498 0.2510 0.2193 0.1125 0.1276 0.2153 0.3164 0.3638 0.4498 0.2297 0.4308 0.5159 0.5314 1.3901 1.6348 1.0782 1.1422 1.3182 0.4198 1.1334 0.5285 0.4635 1.3441 0.5066 2.0912 0.7740 0.7893 0.8639 0.6623 1.4799 1.9376 1.1718 0.7610 0.7700 1.4740 1.6256 0.9031 2.3662 1.3925 0.8988 2.9600 1.2280 1.1285 1.1628 1.2688 1.6937 0.9150 1.6774 1.4282 1.2424 0.9349 1.7563 1.2605 1.2693 2.4810 1.1753 1.1677 1.1516 1.1568 1.3363 1.2630 1.3265 1.3308 3.0692 1.4884 1.5901 1.5593 1.5928 1.5381 1.4828 1.5150 1.4750 5.4691 5.2092 1.3573 1.3653 1.3732 1.3505 1.3749 1.3756 1.3820 1.3786 1.4210 1.4245 4.3305 10.5928 15.7425 5.0879 2.2959 5.0452 5.1253 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