Gaussian 09 GINC-KIMIK2100 CBGUSER 000155467 EM64L-G09RevD.01 31-Aug-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 318.2182999999998 0 1 AuxInfo=1/0/N:10,11,14,24,25,23,21,22,20,19,18,6,9,8,12,17,16,7,15,13,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3,20.3,22.1,23.1/rA:50OOO1O1NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s7;s8;s8;s3s5;s2;s12;s13;s15;s1s4;s13;s15;s16;s18s20;s16;s19;s17;s22s23;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19665.inp" -scrdir="/scratch/" chk=000155467.chk nprocshared=8 mem=21GB #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 000155467 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 7 17 9 13 12 17 6 8 12 7 26 27 9 28 10 11 29 30 31 32 33 34 35 36 37 14 15 18 38 39 40 16 19 20 22 24 21 41 23 42 21 43 44 25 45 25 46 47 48 49 50 1.4281 1.3649 1.4245 1.366 1.2339 1.2235 1.4385 1.4689 1.4048 1.5276 1.0973 1.094 1.5253 1.0963 1.5232 1.5236 1.0966 1.097 1.0948 1.0957 1.0938 1.0955 1.0933 1.0957 1.0944 1.5082 1.4044 1.3952 1.093 1.0905 1.0949 1.4152 1.4045 1.4044 1.4044 1.4987 1.3917 1.0858 1.3952 1.088 1.3952 1.0881 1.0862 1.3952 1.088 1.3918 1.0861 1.0918 1.0929 1.0937 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 7 9 6 6 8 5 5 5 7 7 26 1 1 1 6 6 9 5 5 5 10 10 11 2 2 2 7 7 30 8 8 8 32 32 33 8 8 8 35 35 36 3 3 5 2 2 15 12 12 12 38 38 39 13 13 16 15 15 20 1 1 4 13 13 21 15 15 23 16 16 21 18 18 20 16 16 25 19 19 25 17 17 17 47 47 48 22 22 23 1 2 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 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 17 13 8 12 12 7 26 27 26 27 27 6 9 28 9 28 28 10 11 29 11 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 14 14 15 18 18 38 39 40 39 40 40 16 19 19 20 22 22 4 24 24 21 41 41 23 42 42 21 43 43 20 44 44 25 45 45 25 46 46 47 48 49 48 49 49 23 50 50 115.5574 116.8985 115.9938 122.0023 122.004 112.8926 108.1118 110.295 110.6404 109.2987 105.3283 109.5189 108.4961 107.7781 113.1285 108.868 108.9136 110.3326 110.542 108.9727 111.2445 107.8981 107.7507 108.8494 108.6581 111.8943 109.1428 110.0958 108.1522 110.2442 113.0567 110.7883 107.1318 107.7136 107.6874 112.1203 110.1049 112.517 107.6813 107.2309 106.923 123.4953 119.1955 117.3091 121.3556 117.956 120.6884 110.1339 111.5835 109.0428 110.586 107.8314 107.5423 119.2654 121.4577 119.2769 119.2841 119.2798 121.4361 126.3005 109.642 124.0576 120.0422 122.8781 117.0358 120.6728 121.1067 118.2205 120.6776 120.5436 118.7787 120.0423 120.0529 119.9028 120.6808 120.5416 118.7777 120.052 119.9431 120.0049 109.9185 109.8257 109.3332 110.6251 108.6545 108.4483 120.0378 119.9559 120.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 7 7 13 13 13 9 9 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 5 5 5 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 5 5 5 11 11 11 29 29 29 5 5 5 10 10 10 29 29 29 3 3 3 5 5 5 2 2 18 18 2 2 15 15 13 13 19 19 13 13 16 16 15 15 22 22 15 15 20 20 1 1 1 4 4 4 13 13 41 41 15 15 42 42 16 16 43 43 16 16 45 45 19 19 46 46 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 7 7 7 17 17 9 9 9 13 13 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 6 9 28 4 24 7 30 31 15 18 7 26 27 7 26 27 10 11 29 10 11 29 3 14 3 14 1 9 28 1 9 28 1 9 28 2 30 31 2 30 31 2 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 16 19 16 19 21 41 21 41 20 22 20 22 23 42 23 42 21 43 21 43 25 45 25 45 47 48 49 47 48 49 20 44 20 44 25 46 25 46 18 44 18 44 23 50 23 50 22 50 22 50 -178.2818 57.7988 -59.989 29.9941 -150.0275 -150.7104 90.5387 -28.8075 149.945 -29.9958 -89.9953 32.736 147.4126 90.0044 -147.2643 -32.5877 -118.3044 118.2242 -0.0121 61.6959 -61.7755 179.9882 -179.9952 -0.0039 0.0045 179.9958 59.7291 -179.1122 -57.8835 -61.58 59.5787 -179.1926 -177.1238 -55.9651 65.2636 60.5662 179.0127 -62.4224 -61.1686 57.2779 175.8428 177.6284 -63.9251 54.6398 173.0466 -67.0723 53.9106 -63.8907 55.9904 176.9733 54.0979 173.979 -65.0381 -50.9714 -170.8336 70.0029 -173.9139 66.2239 -52.9396 68.0085 -51.8537 -171.0172 -112.2507 124.5351 5.8858 67.7575 -55.4566 -174.106 -179.9588 0.0533 -0.0196 179.9925 179.9792 -2.505 0.038 177.5538 -0.0036 -179.9942 179.9846 -0.006 -179.9963 -0.0982 0.0158 179.9139 0.0085 -179.8736 179.9989 0.1168 -0.0093 179.9988 -179.9997 0.0084 63.9013 -58.0306 -176.9108 -116.1197 121.9484 3.0682 -0.0329 179.4448 -177.6907 1.7869 -0.0104 179.9595 -179.9114 0.0585 0.0097 -179.4687 179.8938 0.4154 0.015 -179.9845 -179.993 0.0075 -0.0051 179.9944 -179.975 0.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 17149 LenP2D= 52647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.02D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00374 0.00432 0.00455 0.00476 0.00680 0.00703 0.00865 0.01106 0.01181 0.01204 0.01802 0.01979 0.01996 0.02000 0.02017 0.02073 0.02088 0.02090 0.02093 0.02094 0.02112 0.02162 0.02165 0.02167 0.02171 0.02179 0.02182 0.02354 0.03930 0.04090 0.04261 0.04342 0.04553 0.04854 0.05006 0.05500 0.05604 0.05634 0.05647 0.05750 0.05783 0.05880 0.06140 0.06933 0.07401 0.07439 0.07595 0.07941 0.09771 0.11027 0.12739 0.13266 0.14947 0.15904 0.15980 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16014 0.16019 0.16073 0.16196 0.16305 0.16493 0.17070 0.18484 0.19066 0.19491 0.21996 0.22041 0.22118 0.22556 0.22789 0.23495 0.24050 0.24546 0.24806 0.24957 0.24982 0.25127 0.25385 0.26295 0.28619 0.29135 0.29807 0.30147 0.30643 0.31156 0.31623 0.32570 0.33188 0.33653 0.34021 0.34049 0.34092 0.34151 0.34177 0.34192 0.34226 0.34278 0.34362 0.34381 0.34454 0.34483 0.34535 0.34593 0.34673 0.34800 0.34846 0.35041 0.35047 0.35065 0.35247 0.35266 0.35286 0.35382 0.36865 0.38355 0.39854 0.40834 0.41474 0.42221 0.43443 0.43852 0.44185 0.45505 0.45686 0.45786 0.46137 0.46397 0.46700 0.47716 0.51825 0.52916 0.87088 0.93098 RFO step: Lambda=-5.00575615D-07. 1 2 3 0.00176451 0.00000154 0.00000000 0.00000069 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A89 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 2.82513 2.65483 2.77072 2.65694 2.40420 2.36580 2.78786 2.84716 2.63428 2.91509 2.08493 2.08488 2.89353 2.09148 2.92351 2.92081 2.08879 2.09930 2.09088 2.08944 2.08190 2.08930 2.08808 2.09013 2.08054 2.89827 2.72671 2.64538 2.09118 2.08774 2.07848 2.73508 2.70565 2.71325 2.71025 2.85406 2.70293 2.06617 2.64170 2.06659 2.63378 2.07045 2.06988 2.63974 2.07215 2.70303 2.07020 2.08677 2.08529 2.07719 2.07037 2.03100 2.05044 2.04630 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0.00026 0.00040 -0.00021 -0.00005 -0.00039 -0.00023 0.00011 0.00013 0.00030 0.00032 0.00019 0.00019 0.00004 0.00003 -0.00019 -0.00015 -0.00003 0.00001 0.00008 -0.00008 0.00009 -0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00115 -0.00140 -0.00121 -0.00095 -0.00120 -0.00101 -0.00001 0.00010 -0.00003 0.00008 -0.00001 -0.00001 -0.00004 -0.00005 -0.00018 -0.00029 -0.00001 -0.00012 -0.00003 0.00000 -0.00006 -0.00002 0.00004 0.00001 0.00005 0.00001 2.82503 2.65486 2.77087 2.65706 2.40425 2.36575 2.78782 2.84720 2.63443 2.91525 2.08487 2.08486 2.89367 2.09148 2.92346 2.92086 2.08876 2.09933 2.09090 2.08949 2.08190 2.08934 2.08815 2.09014 2.08056 2.89836 2.72663 2.64547 2.09118 2.08776 2.07851 2.73509 2.70572 2.71322 2.71030 2.85410 2.70296 2.06615 2.64177 2.06659 2.63387 2.07045 2.06987 2.63978 2.07213 2.70304 2.07021 2.08679 2.08532 2.07725 2.07039 2.03122 2.05040 2.04576 2.13583 2.09970 1.99204 1.90852 1.92543 1.88984 1.88395 1.85907 1.85421 1.93052 1.87909 1.97905 1.94218 1.87695 1.94129 1.95978 1.82400 1.95918 1.89657 1.87571 1.88823 1.91782 1.93204 1.90493 1.92431 1.89643 1.91587 1.92604 1.93761 1.89723 1.88716 1.89901 1.93301 1.90936 1.93214 1.89133 1.89720 1.90002 2.13018 2.09708 2.05589 2.00379 2.16534 2.11403 1.94518 1.97493 1.86750 1.88706 1.88757 1.89939 2.06495 2.13241 2.08583 2.08823 2.06910 2.12585 2.14214 1.92687 2.21417 2.08837 2.11877 2.07605 2.10263 2.07086 2.10968 2.09802 2.07947 2.10570 2.11274 2.07195 2.09850 2.11150 2.07057 2.10112 2.09983 2.09551 2.08784 1.91802 1.92533 1.91528 1.87312 1.91206 1.91962 2.09747 2.09732 2.08840 -2.72769 1.40076 -0.64544 -0.01996 3.12641 3.13922 1.06103 -1.03371 3.13065 -0.01681 -1.56313 0.55644 2.59550 1.64454 -2.51907 -0.48001 -1.92127 2.14979 0.12207 1.15568 -1.05644 -3.08416 3.07353 -0.05934 0.00000 -3.13286 1.21998 -2.93916 -0.82049 -0.90987 1.21417 -2.95035 -2.91596 -0.79191 1.32675 1.22830 -2.96856 -0.88676 -0.85251 1.23382 -2.96756 -3.00737 -0.92104 1.16077 3.05434 -1.13813 0.96885 -1.01639 1.07432 -3.10189 1.05574 -3.13673 -1.02976 -0.94292 -3.02655 1.16280 3.13779 1.05416 -1.03967 1.05342 -1.03021 -3.12404 -1.88489 2.26715 0.17531 1.24815 -0.88300 -2.97484 3.12791 -0.01428 -0.00801 3.13299 -3.13119 0.01175 0.00418 -3.13607 0.00560 -3.13694 -3.13541 0.00523 3.13791 -0.00935 -0.00429 3.13163 0.00055 3.14061 -3.14006 0.00000 -0.00231 3.13998 3.13832 -0.00258 1.11640 -0.94550 -3.06316 -2.02017 2.20112 0.08345 0.00225 -3.14067 -3.14065 -0.00039 0.00031 3.14060 -3.13548 0.00481 -0.00459 3.13836 3.13856 -0.00168 -0.00165 -3.14156 3.13923 -0.00068 0.00270 -3.14056 -3.13760 0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000030 0.007443 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.045303e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 7 17 9 13 12 17 6 8 12 7 26 27 9 28 10 11 29 30 31 32 33 34 35 36 37 14 15 18 38 39 40 16 19 20 22 24 21 41 23 42 21 43 44 25 45 25 46 47 48 49 50 1.495 1.4049 1.4662 1.406 1.2722 1.2519 1.4753 1.5067 1.394 1.5426 1.1033 1.1033 1.5312 1.1068 1.5471 1.5456 1.1053 1.1109 1.1064 1.1057 1.1017 1.1056 1.105 1.1061 1.101 1.5337 1.4429 1.3999 1.1066 1.1048 1.0999 1.4473 1.4318 1.4358 1.4342 1.5103 1.4303 1.0934 1.3979 1.0936 1.3937 1.0956 1.0953 1.3969 1.0965 1.4304 1.0955 1.1043 1.1035 1.0992 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A89 7 9 6 6 8 5 5 5 7 7 26 1 1 1 6 6 9 5 5 5 10 10 11 2 2 2 7 7 30 8 8 8 32 32 33 8 8 8 35 35 36 3 3 5 2 2 15 12 12 12 38 38 39 13 13 16 15 15 20 1 1 4 13 13 21 15 15 23 16 16 21 18 18 20 16 16 25 19 19 25 17 17 17 47 47 48 22 22 23 1 2 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 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 17 13 8 12 12 7 26 27 26 27 27 6 9 28 9 28 28 10 11 29 11 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 14 14 15 18 18 38 39 40 39 40 40 16 19 19 20 22 22 4 24 24 21 41 41 23 42 42 21 43 43 20 44 44 25 45 45 25 46 46 47 48 49 48 49 49 23 50 50 116.368 117.4818 117.2443 122.3645 120.2807 114.147 109.3613 110.2962 108.283 107.9331 106.5232 106.2265 110.6262 107.6609 113.3639 111.3059 107.5424 111.221 112.2789 104.5244 112.2412 108.6715 107.4767 108.1691 109.8705 110.7408 109.1385 110.2386 108.6665 109.7573 110.3572 111.0176 108.7133 108.13 108.8028 110.7451 109.388 110.7062 108.3699 108.7033 108.8736 122.0471 120.1668 117.7837 114.8144 124.0568 121.1279 111.4403 113.161 106.9968 108.119 108.1542 108.8325 118.3084 122.1806 119.511 119.647 118.5464 121.8066 122.7298 110.397 126.8726 119.6557 121.3795 118.9647 120.4736 118.6416 120.884 120.2101 119.1419 120.6479 121.0494 118.7131 120.2375 120.9837 118.6268 120.3896 120.3096 120.0626 119.6278 109.8858 110.3121 109.7389 107.3154 109.5593 109.994 120.1751 120.1665 119.6584 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 7 7 13 13 13 9 9 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 5 5 5 26 26 26 27 27 27 1 1 1 6 6 6 28 28 28 5 5 5 11 11 11 29 29 29 5 5 5 10 10 10 29 29 29 3 3 3 5 5 5 2 2 18 18 2 2 15 15 13 13 19 19 13 13 16 16 15 15 22 22 15 15 20 20 1 1 1 4 4 4 13 13 41 41 15 15 42 42 16 16 43 43 16 16 45 45 19 19 46 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 7 7 7 17 17 9 9 9 13 13 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 6 9 28 4 24 7 30 31 15 18 7 26 27 7 26 27 10 11 29 10 11 29 3 14 3 14 1 9 28 1 9 28 1 9 28 2 30 31 2 30 31 2 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 16 19 16 19 21 41 21 41 20 22 20 22 23 42 23 42 21 43 21 43 25 45 25 45 47 48 49 47 48 49 20 44 20 44 25 46 25 46 18 44 18 44 23 50 23 50 22 50 22 -156.3562 80.2182 -37.0288 -1.1921 179.0708 179.8256 60.7796 -59.2711 179.4135 -0.9329 -89.5573 31.9048 148.7362 94.26 -144.2779 -27.4466 -110.0456 123.2361 7.0427 66.2208 -60.4975 -176.6909 176.0706 -3.3629 0.0008 -179.4327 69.9348 -168.3717 -46.9791 -52.121 69.5725 -169.0349 -167.0656 -45.3721 76.0205 70.3339 -170.1576 -50.8811 -48.865 70.6435 -170.08 -172.3463 -52.8378 66.4387 174.9703 -65.2357 55.4846 -58.2907 61.5033 -177.7764 60.4386 -179.7674 -59.0471 -53.9816 -173.3586 66.6656 179.8508 60.4737 -59.502 60.4203 -58.9567 -178.9324 -107.9518 129.9481 10.0869 71.4928 -50.6073 -170.4685 179.228 -0.8154 -0.4368 179.5199 -179.4103 0.6658 0.2224 -179.7015 0.3099 -179.7442 -179.6479 0.2979 179.8 -0.5271 -0.2439 179.4291 0.0266 179.9482 -179.9175 0.0041 -0.132 179.9066 179.8126 -0.1488 64.0308 -54.0931 -175.4368 -115.6928 126.1833 4.8396 0.1295 -179.9529 -179.9447 -0.0272 0.0182 179.9441 -179.6474 0.2785 -0.2523 179.8314 179.8273 -0.089 -0.0926 -179.9982 179.8681 -0.0375 0.1525 -179.9413 -179.7737 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:10,11,14,24,25,23,21,22,20,19,18,6,9,8,12,17,16,7,15,13,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3,20.3,22.1,23.1/rA:50OOO1O1NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s7;s8;s8;s3s5;s2;s12;s13;s15;s1s4;s13;s15;s16;s18s20;s16;s19;s17;s22s23;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793563 0.000000 4.785552 6.510607 0.000000 2.310229 3.915235 6.151025 0.000000 2.888839 4.265748 2.325697 4.753253 0.000000 2.414696 2.941027 3.628869 4.256547 1.438516 0.000000 1.428094 2.399985 4.422960 2.783952 2.472346 1.527588 0.000000 3.079664 4.745478 2.872351 5.174812 1.468884 2.465584 3.299558 0.000000 2.397521 1.424543 5.838450 3.052650 3.828501 2.547658 1.525312 4.631748 0.000000 4.575050 5.888936 3.039388 6.694660 2.456172 3.517529 4.660425 1.523240 5.905397 0.000000 3.212350 5.556119 3.044417 4.889949 2.459629 3.519986 3.828744 1.523649 5.270871 2.514698 0.000000 3.932059 5.377583 1.233869 5.363465 1.404757 2.486863 3.333569 2.513584 4.677246 3.060688 3.065732 0.000000 3.804126 1.365960 7.857000 4.412732 5.618521 4.305611 3.614251 6.014186 2.378200 7.156637 6.734476 6.726492 0.000000 4.499136 5.468157 2.369045 5.510705 2.488341 2.861553 3.493123 3.866825 4.534493 4.445288 4.450450 1.508151 6.754313 0.000000 4.475858 2.415487 8.700088 5.210102 6.402647 5.206458 4.632426 6.508469 3.633730 7.566698 7.190256 7.640788 1.404392 7.864730 0.000000 5.731711 3.693813 10.078110 6.099109 7.793889 6.573429 5.901769 7.908578 4.766755 8.972401 8.529726 9.005626 2.432763 9.154144 1.415207 0.000000 1.364862 3.324201 5.813691 1.223530 4.156569 3.677030 2.363066 4.323515 2.822106 5.837229 4.119447 5.028635 3.939353 5.447716 4.549776 5.586283 0.000000 4.636943 2.366313 8.554260 4.661790 6.444081 5.079046 4.223249 7.052753 2.742356 8.241152 7.721055 7.377814 1.395241 7.141480 2.432923 2.808527 4.546870 0.000000 4.363983 2.848289 8.392114 5.563390 6.094392 5.092901 4.771628 5.903402 4.171805 6.827829 6.595617 7.440299 2.450209 7.917047 1.404464 2.432968 4.645081 3.724124 0.000000 6.303455 4.154073 10.617213 6.267862 8.395761 7.090186 6.278020 8.714783 4.940957 9.850436 9.319158 9.487744 2.788722 9.426826 2.433038 1.404442 6.018541 2.414069 3.712300 0.000000 5.840355 3.644177 9.930961 5.623426 7.807052 6.452347 5.566590 8.342220 4.108737 9.527848 8.962347 8.762181 2.414080 8.519503 2.808741 2.432824 5.568544 1.391705 4.213134 1.395228 0.000000 6.656269 4.847958 11.019133 7.124808 8.721433 7.594104 7.008456 8.638782 6.013319 9.614330 9.219363 10.006509 3.712076 10.291932 2.432960 1.404413 6.502279 4.212871 2.788896 2.449949 3.723847 0.000000 5.530309 4.243231 9.510385 6.673018 7.252467 6.363406 6.091909 6.864635 5.554367 7.667450 7.479512 8.632360 3.723975 9.213060 2.432787 2.808509 5.718934 4.865651 1.395230 4.212881 5.060733 2.414068 0.000000 2.341859 3.883922 6.841923 2.407734 5.122523 4.702353 3.602366 4.899305 3.875747 6.325894 4.585792 6.155364 4.187709 6.769901 4.327179 5.221858 1.498748 4.972140 4.184684 5.862862 5.755588 5.860593 4.967197 0.000000 6.572023 5.068145 10.765513 7.376762 8.486618 7.505320 7.089568 8.183816 6.341295 9.036286 8.755053 9.841839 4.213000 10.318061 2.808681 2.432826 6.560360 5.060776 2.414255 3.723865 4.865596 1.395215 1.391780 5.751058 0.000000 2.696280 2.630645 4.341654 4.779601 2.062683 1.097254 2.172367 2.527287 2.807319 3.394450 3.790204 3.311765 3.948815 3.836959 4.634718 6.034314 3.991921 4.935370 4.331891 6.709606 6.248390 6.942032 5.537083 4.724413 6.733883 0.000000 3.354644 3.270837 3.852676 4.885518 2.087588 1.094046 2.152936 3.337574 2.757553 4.121983 4.449478 2.641645 4.577799 2.481045 5.621215 6.928472 4.497212 5.144529 5.675117 7.299708 6.526844 8.033474 6.986447 5.624026 8.058874 1.742290 0.000000 2.048760 3.341702 4.143479 2.598398 2.707870 2.149088 1.096309 3.735045 2.147682 5.082939 4.008025 3.112601 4.447006 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6.254617 3.385423 3.974867 4.580004 4.644858 5.474158 5.146833 5.033316 2.132651 7.404453 1.099886 8.381955 9.586863 6.370777 7.791989 8.419857 9.876789 9.068286 10.647366 9.600675 7.589193 10.657173 4.949465 3.589351 4.044169 5.446685 5.047561 6.234302 6.191461 4.705841 5.317002 5.093320 6.105799 4.606353 1.786837 1.792985 0.000000 4.859336 2.766298 8.251029 4.891054 6.349166 4.971010 4.074721 7.331781 2.558680 8.449273 8.113840 7.000198 2.179238 6.431106 3.474864 3.946953 5.179111 1.093372 4.691699 3.435201 2.180824 5.381054 5.916628 6.353222 6.206008 5.133342 4.730243 4.424501 6.861852 2.328353 2.326797 9.184482 9.048144 8.164003 7.554739 8.849074 8.751949 6.327636 5.573528 7.312185 0.000000 4.222981 2.431531 7.305765 6.152855 5.058080 3.883890 4.187713 5.248457 3.816590 5.726834 6.509248 6.261133 2.736977 6.570919 2.178749 3.471085 5.367657 4.130781 1.093594 4.667846 4.915774 3.931557 2.172462 5.852042 3.451401 2.947209 4.105355 5.282952 4.417607 4.440100 4.428815 6.109577 6.660300 5.105673 6.517477 6.826392 7.375287 6.245031 6.397590 7.666855 4.850801 0.000000 8.118649 5.341012 11.618604 8.737872 9.516513 8.044746 7.637512 10.245872 6.213146 10.989387 11.336297 10.365566 3.937547 9.913105 3.480815 2.189524 8.655522 3.454870 4.673354 1.095632 2.167887 2.737790 4.926692 9.407981 4.129065 7.674706 7.739888 8.344678 9.545452 6.182352 6.187756 11.563070 11.759223 10.374655 10.992796 11.866457 12.114870 9.461460 9.310441 10.877824 4.340221 5.622296 0.000000 7.134018 4.651051 10.577202 7.197844 8.634248 7.193005 6.467050 9.567927 4.936372 10.554242 10.461645 9.309042 3.429030 8.666324 3.948697 3.449696 7.440548 2.179666 5.380313 2.163283 1.095332 4.667055 6.195174 8.428118 5.897175 7.156373 6.850387 6.901112 9.005498 4.694711 4.697024 11.249068 11.208445 10.118296 9.948350 11.134147 11.143758 8.384204 7.870582 9.532078 2.486046 5.991917 2.503839 0.000000 8.552036 5.852481 11.909319 9.709740 9.738099 8.351741 8.278675 10.203589 7.111688 10.671169 11.433133 10.734872 4.661019 10.543718 3.466855 2.183174 9.309021 4.921069 3.934552 2.728489 4.115310 1.096536 3.448912 9.825706 2.168740 7.685610 8.150300 9.195054 9.408548 7.292862 7.298284 11.087294 11.531004 9.924852 11.283894 11.798345 12.276325 9.996359 10.154579 11.578600 5.993097 5.028073 2.499673 4.826106 0.000000 6.590516 4.840548 9.329281 8.545005 7.222137 6.216832 6.682236 7.176771 6.279968 7.257556 8.482516 8.399811 4.678150 8.771830 3.450452 3.949631 7.678535 5.910196 2.165330 5.385314 6.194249 3.437415 1.095500 7.892344 2.189850 5.190976 6.358868 7.780365 6.329381 6.822822 6.818222 7.413938 8.216326 6.467570 8.653648 8.598632 9.353921 8.296547 8.734453 9.841379 6.846849 2.508081 6.004184 7.273418 4.347455 0.000000 2.694061 4.687509 7.355178 3.152385 5.477688 5.036811 4.106739 5.091595 4.543168 6.377579 5.009150 6.655858 5.567364 7.393899 6.148243 7.301557 2.152908 6.257512 5.983411 7.839769 7.378022 8.140893 6.980355 1.104269 8.006439 4.847574 5.997230 4.569409 4.252485 5.617842 4.167673 6.408754 7.231454 6.707781 4.319079 5.002213 6.024391 7.882491 6.908571 8.259926 6.193778 5.315455 8.805402 8.058176 9.074026 7.170751 0.000000 2.623961 5.392929 6.173416 3.208031 4.677829 4.730850 4.048495 4.041928 5.020232 5.343816 3.538607 5.722057 6.545021 6.695428 7.208971 8.505391 2.157724 7.305623 6.901468 9.102514 8.570864 9.360907 7.932539 1.103487 9.115966 4.720178 5.794287 4.285419 3.446978 5.992157 4.877101 5.311034 6.065382 5.927091 2.823931 3.440039 4.501516 7.336707 6.369282 7.432880 7.129894 6.035055 10.129628 9.260913 10.362001 7.987973 1.778328 0.000000 3.338104 5.798604 7.364446 2.634361 5.889688 5.710654 4.599514 5.578790 5.215204 6.994295 5.037106 6.812825 6.739876 7.511970 7.562949 8.708310 2.147239 7.197529 7.556318 9.059997 8.380265 9.682012 8.652201 1.099203 9.661816 5.838784 6.655194 4.634604 5.025654 6.147671 4.694210 7.065046 7.659415 7.536250 4.103516 5.088469 5.870764 8.208633 6.949068 8.206890 6.873561 6.865595 10.027350 8.903597 10.591413 8.887180 1.800107 1.804273 0.000000 8.430656 6.130763 11.455943 10.060158 9.314773 8.121874 8.374486 9.475345 7.577635 9.654418 10.775814 10.418666 5.383977 10.531163 3.941448 3.457114 9.373928 6.203575 3.439855 4.670594 5.893329 2.165578 2.190256 9.666209 1.095590 7.219928 8.074559 9.424813 8.634909 7.953406 7.955552 9.887964 10.573660 8.834287 10.830458 10.965258 11.646437 9.962949 10.360772 11.595352 7.283112 4.351192 4.832612 6.824045 2.502151 2.514088 8.858030 9.964093 10.559296 0.000000 0.3257229 0.1070241 0.1000010 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16788 LenP2D= 51004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.27D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 288 288 288 288 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.75313601238 -1130.71467096572 0.038465046663 -1131.06984977303 -0.355178807308 -1130.99482283276 0.075026940261 -1131.26179945971 -0.266976626946 -1131.29863607988 -0.036836620166 -1131.29934893395 -0.000712854074 -1131.29978894879 -0.000440014835 -1131.29983438699 -0.000045438202 -1131.29984011937 -0.000005732382 -1131.30003528210 -0.000195162725 -1131.30003553326 -0.000000251168 -1131.30003557744 -0.000000044172 -1131.30003588825 -0.000000310811 -1131.30003591219 -0.000000023941 -1131.30003591341 -0.000000001218 -1131.30003591354 -0.000000000138 -1131.30003591370 -0.000000000159 -1131.30003591 18 1.127538807583e+03 -7.142721032528e+03 2.631631164289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 2818572288 MDV= 1798995614 LenX= 1798995614 LenY= 1798905173 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67868583e+00 4.26371116e-02 6.04342913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001006448 -0.025968118 0.005956113 0.011925477 -0.035821336 0.002344839 0.042522216 -0.024969012 -0.014866715 0.007228898 0.043388848 -0.004444844 0.012382501 0.009738349 0.004456360 -0.009196158 -0.000431227 0.006267274 0.005965986 0.019257340 0.019763087 0.016361217 -0.006174300 -0.007974598 0.016951670 0.016067889 0.006230581 0.003402670 -0.010432771 0.007009893 0.004176079 -0.005395418 -0.012977423 -0.035093431 0.006816201 0.005231659 -0.006367382 0.037136968 0.002697482 -0.000011689 0.006374522 0.002531937 0.013784702 -0.011718553 0.002695518 -0.009734174 0.006361130 -0.000143932 -0.016216928 -0.035327773 -0.022847802 0.007281155 0.004356334 0.002904818 0.008031699 -0.023610083 -0.001225331 -0.008666993 0.024177657 0.000088856 -0.024612991 -0.002040026 -0.003129156 -0.011102617 -0.020208826 -0.002825031 0.023818514 -0.003208651 0.002782983 -0.000138997 0.001879161 -0.011021172 -0.025141033 0.005357843 -0.002770231 -0.006773819 -0.001669580 -0.000409842 -0.001746436 0.007432489 0.002692429 0.002565420 0.009318967 -0.000039784 -0.006308680 0.004315445 0.001330462 0.003609975 0.008025683 0.004350842 -0.003627044 0.002404075 -0.004704218 -0.001773244 -0.006820706 -0.001940531 0.003943573 0.004642472 -0.002275210 -0.002536449 -0.000142136 0.006864566 -0.005281563 0.003817465 -0.001896460 -0.001992173 -0.007004264 -0.002417456 0.005336039 0.001796937 0.003430165 -0.004270322 0.004000726 0.007695266 -0.007584947 0.006809215 -0.000657128 0.003954510 -0.001700525 -0.000961873 0.006539451 0.001176899 0.000591208 0.005222963 0.003495365 0.001152926 -0.005609923 -0.001633389 -0.000936886 -0.001889414 0.005615866 0.000096395 -0.004800121 0.003897030 -0.000338294 0.002718845 -0.005716231 -0.000021210 -0.003443127 -0.006007217 0.005248256 0.001291698 -0.008689930 0.001365699 -0.001550944 0.001671662 -0.004094713 -0.004551109 -0.004642466 -0.000859774 0.043388848 0.011499025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1131.33711615723 -1131.33720090656 -0.000084749324 -1131.33741476975 -0.000213863188 -1131.33740354445 0.000011225295 -1131.33741643840 -0.000012893947 -1131.33741677298 -0.000000334577 -1131.33741684456 -0.000000071581 -1131.33741686538 -0.000000020826 -1131.33741686742 -0.000000002033 -1131.33741686751 -0.000000000090 -1131.33741686748 0.000000000024 -1131.33741687 11 1.125775102204e+03 -6.985889133923e+03 2.554458586161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 2818572288 MDV= 1798995614 LenX= 1798995614 LenY= 1798905173 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= 45150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13242 0.85926 0.95017 0.91395 1.25651 1.18150 0.97337 0.47386 0.37549 0.15262 1.13229 0.85939 0.93926 0.91581 1.00110 1.15488 1.28312 0.20729 0.35051 0.44076 1.13250 0.85921 0.96859 0.87237 1.04297 1.21784 1.11994 0.25071 0.41399 0.41724 1.13254 0.85916 0.97596 0.86055 1.01135 1.05417 1.31051 0.38368 0.21716 0.44278 1.15923 0.83106 0.81918 0.71228 0.93941 1.02115 1.10665 0.02929 0.18462 0.31958 1.17427 0.81416 0.72864 0.68764 0.79763 0.93946 0.91450 0.05320 0.20783 0.16804 1.17446 0.81388 0.74270 0.60231 0.92655 0.86676 0.74967 0.08555 0.06187 -0.00846 1.17442 0.81415 0.73808 0.54166 0.93624 0.77507 0.85501 0.09623 0.03793 0.04209 1.17438 0.81409 0.74359 0.63678 0.81665 0.82372 0.95920 0.04356 0.10059 0.20313 1.17424 0.81431 0.72442 0.69642 0.93260 0.88067 0.89710 0.23388 0.15956 0.17573 1.17424 0.81430 0.72427 0.70372 0.91546 0.91632 0.87997 0.20553 0.20054 0.17004 1.17457 0.81422 0.79165 0.24004 0.84362 0.84961 0.78061 0.04724 0.08271 0.13468 1.17443 0.81384 0.77354 0.30884 0.76253 0.95618 0.81852 -0.04659 -0.01581 0.17292 1.17420 0.81424 0.72541 0.72237 0.94550 0.88085 0.90715 0.25812 0.18010 0.19239 1.17430 0.81378 0.74912 0.49583 0.90293 0.91274 0.80638 -0.14238 -0.03063 0.19559 1.17437 0.81383 0.75692 0.44122 0.89933 0.92404 0.77974 -0.30636 -0.08517 0.16914 1.17470 0.81401 0.81499 0.22256 0.70867 0.87383 0.83738 0.16047 0.04660 0.05082 1.17429 0.81415 0.74430 0.53791 0.91642 0.91091 0.81880 0.07279 0.11682 0.27852 1.17437 0.81400 0.75290 0.54519 0.94061 0.90501 0.76819 0.18439 0.05463 0.23114 1.17435 0.81405 0.74983 0.55151 0.92738 0.90528 0.78999 0.20104 0.08993 0.24982 1.17440 0.81411 0.75218 0.54049 0.89752 0.94021 0.76843 0.01167 0.12095 0.22205 1.17438 0.81401 0.75276 0.55026 0.92275 0.91703 0.77261 0.18622 0.09173 0.24005 1.17441 0.81415 0.75394 0.53012 0.90043 0.93617 0.76851 -0.00848 0.14285 0.22478 1.17416 0.81431 0.72593 0.72489 0.94035 0.91367 0.89486 0.21259 0.19003 0.17151 1.17442 0.81415 0.75512 0.52742 0.90759 0.92946 0.76706 0.04846 0.07818 0.23589 0.50979 0.22256 0.51419 0.24910 0.50851 0.24115 0.51914 0.26483 0.51101 0.27490 0.51042 0.22498 0.50996 0.28309 0.50603 0.22719 0.51099 0.28171 0.51191 0.27643 0.51028 0.28736 0.50529 0.22145 0.50575 0.25872 0.50994 0.26713 0.50543 0.22367 0.51708 0.23052 0.51398 0.22716 0.51544 0.24579 0.51602 0.25805 0.51579 0.24545 0.51607 0.25546 0.50190 0.24424 0.50304 0.24268 0.50487 0.24616 0.51601 0.25591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.269147 -0.284409 -0.295367 -0.247857 -0.122454 -0.485367 -0.015276 -0.010880 -0.315674 -0.688941 -0.704390 0.241055 0.281611 -0.800342 0.122331 0.432945 0.295972 -0.384919 -0.370437 -0.453187 -0.241997 -0.421807 -0.236878 -0.762311 -0.237749 0.267643 0.236711 0.250346 0.216022 0.214090 0.264597 0.206951 0.266778 0.207300 0.211662 0.202361 0.273266 0.235526 0.222929 0.270898 0.252396 0.258864 0.238770 0.225933 0.238761 0.228471 0.253858 0.254285 0.248969 0.228089 0.00000 -1.50023327e+00 -1.31315092e-01 -1.18553159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8132 -0.3338 -0.3013 3.8396 -172.3254 -139.1190 -147.8584 -1.9939 -8.0278 8.7967 -19.2244 13.9819 5.2425 -1.9939 -8.0278 8.7967 -322.3412 -8.5286 -58.3521 -32.5615 4.1203 -16.6644 5.7145 -27.5984 22.7321 34.6411 -11527.5124 -2137.2618 -2309.8116 223.3308 161.8924 171.5863 184.8142 735.0074 269.3242 -1990.2112 -2263.9469 -861.8615 84.1501 228.2145 52.4758 0 -1131.3374169 8.402E-9 3.238E-5 -14.2928948,10.395204,3.8976908,-1.4824205,-5.9685026,6.5401291 C01 [X(C20H25N1O4)] -1.5002333 -0.1313151 -0.1185532 @ -0.000016557 0.000085139 0.000039638 -0.000035476 -0.000067993 -0.000032007 0.000077600 0.000031358 -0.000012318 0.000020651 -0.000043280 -0.000018542 0.000008125 -0.000011374 -0.000025669 0.000090533 -0.000023496 0.000038150 -0.000014957 -0.000075061 -0.000039086 0.000003607 -0.000004847 0.000017369 0.000106936 0.000021914 -0.000001769 -0.000049171 0.000026084 -0.000035580 -0.000055830 -0.000029849 -0.000021570 -0.000080680 -0.000047064 0.000116340 -0.000039078 -0.000021678 0.000041668 0.000028113 0.000017268 -0.000012282 -0.000005760 0.000076266 -0.000038962 0.000036657 0.000000004 -0.000010321 0.000026966 0.000027337 0.000023695 0.000043500 0.000005962 -0.000012097 0.000056332 0.000023810 -0.000024870 -0.000053013 -0.000045180 0.000030103 0.000035139 0.000059841 -0.000004601 -0.000056697 0.000042456 0.000007931 -0.000007253 -0.000022965 0.000001867 -0.000044206 0.000010654 0.000022460 -0.000001970 -0.000012204 -0.000000389 0.000018061 0.000008720 -0.000007643 -0.000042264 -0.000031896 -0.000001107 0.000024145 -0.000002275 0.000050664 -0.000009659 0.000024960 0.000018246 0.000005409 0.000037587 -0.000015201 -0.000080681 -0.000015855 0.000007278 0.000020800 -0.000032772 0.000008989 0.000008384 -0.000010947 -0.000009076 -0.000022080 -0.000021444 0.000006499 -0.000003063 0.000014929 -0.000039118 0.000025963 0.000002557 -0.000017635 0.000004171 -0.000007407 -0.000003988 0.000009129 0.000000880 0.000008659 0.000003721 0.000013230 -0.000003021 0.000004001 0.000007737 0.000012335 -0.000035150 0.000027624 0.000001962 -0.000005505 -0.000026699 0.000001612 -0.000003841 0.000009107 0.000001374 -0.000003064 -0.000000162 -0.000001167 0.000000307 -0.000016106 -0.000001833 -0.000006574 -0.000010197 -0.000005601 -0.000007966 -0.000005362 -0.000016271 0.000033905 0.000010034 -0.000017438 -0.000003246 0.000011284 -0.000024954 -0.000008415 -0.000010630 -0.000002723 318.2182999999998 AuxInfo=1/0/N:10,11,14,24,25,23,21,22,20,19,18,6,9,8,12,17,16,7,15,13,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3,20.3,22.1,23.1/rA:50OOO1O1NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s7;s8;s8;s3s5;s2;s12;s13;s15;s1s4;s13;s15;s16;s18s20;s16;s19;s17;s22s23;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000155467 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:10,11,14,24,25,23,21,22,20,19,18,6,9,8,12,17,16,7,15,13,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3,20.3,22.1,23.1/rA:50OOO1O1NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s7;s8;s8;s3s5;s2;s12;s13;s15;s1s4;s13;s15;s16;s18s20;s16;s19;s17;s22s23;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12214.inp" -scrdir="/scratch/" chk=000155467-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 000155467 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000055 0.115611 0.024475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.3180036202 300 700 300 92 92 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 50 50 50 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 0 0 0 318.2182999999998 AuxInfo=1/0/N:10,11,14,24,25,23,21,22,20,19,18,6,9,8,12,17,16,7,15,13,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3,20.3,22.1,23.1/rA:50OOO1O1NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s7;s8;s8;s3s5;s2;s12;s13;s15;s1s4;s13;s15;s16;s18s20;s16;s19;s17;s22s23;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985261 0.000000 5.070603 6.514357 0.000000 2.333001 4.314734 6.147124 0.000000 3.019952 4.292711 2.333229 4.645726 0.000000 2.429706 2.848027 3.683689 4.198857 1.475272 0.000000 1.494993 2.427838 4.561619 2.760739 2.533371 1.542601 0.000000 3.202850 4.995847 2.837538 5.041455 1.506655 2.545879 3.400646 0.000000 2.488437 1.466203 5.905255 3.218835 3.882740 2.568573 1.531190 4.801768 0.000000 4.637513 5.972599 3.089910 6.580744 2.520075 3.551811 4.731225 1.547054 6.008850 0.000000 3.572445 6.013210 3.009087 4.852735 2.534697 3.672057 4.051395 1.545627 5.560533 2.567584 0.000000 4.160021 5.304353 1.272247 5.330560 1.394001 2.514239 3.427968 2.516211 4.689071 3.130383 3.100641 0.000000 4.277528 1.405994 7.826217 5.279118 5.650344 4.183915 3.744695 6.376339 2.455437 7.272862 7.415694 6.590753 0.000000 4.747036 5.254578 2.435553 5.564677 2.507716 2.901748 3.597661 3.910711 4.487028 4.529883 4.527635 1.533698 6.364849 0.000000 5.152738 2.400346 8.600942 6.456004 6.376874 4.960655 4.818212 6.913355 3.747060 7.590792 8.080804 7.410928 1.442915 7.313305 0.000000 6.513936 3.728166 9.971962 7.604841 7.784322 6.351188 6.152968 8.357232 4.935872 8.999895 9.524675 8.763802 2.481433 8.546415 1.447344 0.000000 1.404875 3.932619 5.847284 1.251930 4.114284 3.700860 2.464607 4.220233 3.176760 5.727975 4.115712 5.056639 5.034278 5.574619 6.017919 7.266404 0.000000 5.047700 2.478090 8.559758 5.478835 6.519613 5.067581 4.378874 7.398134 2.870083 8.397785 8.319543 7.298263 1.399876 6.837605 2.475890 2.853962 5.539437 0.000000 5.062160 2.796325 8.266305 6.778229 6.030544 4.764718 4.938572 6.317540 4.262150 6.790401 7.570872 7.173848 2.516452 7.328065 1.431767 2.487229 6.098021 3.793201 0.000000 7.038903 4.245634 10.552995 7.729017 8.434350 6.962067 6.548879 9.163528 5.140437 9.938540 10.244093 9.301974 2.841917 8.893300 2.492420 1.435788 7.615951 2.458606 3.796712 0.000000 6.416386 3.765401 9.922927 6.787207 7.886537 6.420664 5.803666 8.744303 4.300046 9.670600 9.710661 8.656014 2.446816 8.134537 2.853514 2.453118 6.863179 1.430330 4.285054 1.393735 0.000000 7.536635 4.877131 10.874153 8.816252 8.685352 7.317001 7.289671 9.116696 6.200955 9.585102 10.351760 9.714160 3.786443 9.594726 2.477024 1.434202 8.353533 4.287923 2.838021 2.507798 3.773803 0.000000 6.318155 4.194190 9.336387 8.096308 7.157727 5.989547 6.286999 7.302554 5.660067 7.567306 8.594863 8.306703 3.788034 8.519032 2.456471 2.854190 7.348871 4.932312 1.397928 4.289838 5.123089 2.450704 0.000000 2.394510 4.930145 6.669821 2.473349 5.008318 4.773742 3.784850 4.663086 4.483768 6.058110 4.332794 6.052959 5.959304 6.811543 6.715657 7.935236 1.510306 6.577021 6.602157 8.404775 7.803661 8.871007 7.696547 0.000000 7.459400 5.064115 10.598315 9.032391 8.421732 7.170711 7.350078 8.666358 6.501396 8.962703 9.949814 9.519611 4.288389 9.586669 2.845912 2.463926 8.393413 5.133255 2.453256 3.783371 4.917025 1.396889 1.430384 8.772066 0.000000 2.575103 2.588273 4.385393 4.699924 2.114927 1.103300 2.159799 2.629682 2.876650 3.404052 3.956455 3.339735 3.881982 3.877938 4.371397 5.798309 3.973631 5.000112 3.918754 6.602658 6.268562 6.616688 5.056899 4.805331 6.316736 0.000000 3.374843 2.946238 3.903414 4.866121 2.126686 1.103269 2.155197 3.424235 2.683722 4.173383 4.586750 2.660150 4.078916 2.495502 4.879259 6.170450 4.566930 4.836484 4.833141 6.690131 6.124834 7.164085 6.044767 5.757853 7.115742 1.768288 0.000000 2.112790 3.370460 4.289164 2.436730 2.734024 2.201186 1.106763 3.737472 2.142675 5.130383 4.069256 3.231023 4.570437 3.221344 5.766349 7.035768 2.569574 4.954528 6.000452 7.276991 6.378704 8.242061 7.362995 4.012154 8.385235 3.087018 2.619306 0.000000 2.609666 4.373647 3.892292 4.720533 2.080169 2.475343 3.129462 1.105340 4.386769 2.170265 2.153344 3.368978 5.723032 4.584846 6.160511 7.604163 3.720701 6.826839 5.498845 8.471385 8.133977 8.316861 6.460780 4.014199 7.833911 2.193818 3.490357 3.728534 0.000000 3.437880 2.119223 5.940960 3.891327 4.169244 2.899559 2.166565 5.334326 1.110903 6.451100 6.132560 4.690182 2.754663 4.128121 4.096438 5.135228 4.080594 2.828948 4.771094 5.155955 4.191390 6.451170 6.142301 5.477948 6.872818 3.400399 2.591812 2.417737 5.098813 0.000000 2.675619 2.126735 6.662950 2.675074 4.701819 3.515465 2.177360 5.492097 1.106446 6.813050 6.033242 5.502160 2.755338 5.319611 4.096316 5.138383 2.865605 2.830133 4.766827 5.160282 4.194067 6.454901 6.139954 4.133853 6.874402 3.805184 3.748508 2.523280 5.009945 1.801425 0.000000 5.096535 6.612491 3.991533 7.057295 3.471195 4.421854 5.463226 2.184575 6.738841 1.105684 2.800686 4.156123 7.894841 5.599700 8.105609 9.507306 6.090904 9.080797 7.184433 10.523164 10.330139 9.996814 7.844074 6.151369 9.267414 4.125269 5.145755 5.909482 2.505667 7.296821 7.463291 0.000000 5.357430 6.721759 2.474713 7.095070 2.820105 4.078417 5.282578 2.189272 6.609212 1.101693 2.833800 2.909342 8.029712 4.302769 8.429591 9.828748 6.372264 9.077217 7.701125 10.706933 10.371011 10.455762 8.502652 6.793206 9.874280 4.159128 4.540534 5.495096 3.089337 6.917334 7.436379 1.793849 0.000000 4.864820 5.620774 3.637496 6.968540 2.754979 3.426241 4.791988 2.200605 5.871025 1.105609 3.529375 3.432653 6.820037 4.601831 6.994189 8.355993 6.109542 8.001599 6.122623 9.355323 9.195823 8.853275 6.807736 6.528899 8.182559 3.067769 3.866070 5.344807 2.515604 6.255224 6.772820 1.790447 1.794792 0.000000 2.965947 5.692554 3.489392 3.857770 2.758319 3.623081 3.566069 2.195405 5.054965 3.527185 1.104966 3.356267 7.076388 4.566008 7.877386 9.297561 3.214619 7.857067 7.529146 9.901240 9.264557 10.224647 8.649014 3.497725 9.946583 4.038690 4.577961 3.436014 2.500399 5.669192 5.361999 3.813775 3.841738 4.372794 0.000000 4.115082 6.623120 3.947105 5.444156 3.477377 4.504845 4.860903 2.178834 6.315574 2.812169 1.106050 4.140180 8.000093 5.601304 8.541146 9.980142 4.566301 8.980964 7.903531 10.785447 10.340032 10.710282 8.818853 4.415247 10.203544 4.575972 5.477222 4.992634 2.470729 6.994828 6.727209 2.591484 3.195208 3.812446 1.792935 0.000000 4.453365 6.779253 2.389127 5.495241 2.854375 4.208482 4.687674 2.191908 6.216033 2.822593 1.100972 2.902002 8.183998 4.329662 8.903895 10.343746 4.939540 9.026448 8.430566 11.020690 10.433020 11.198832 9.465612 5.266399 10.816207 4.651323 4.958885 4.514732 3.079292 6.639562 6.730203 3.150788 2.643100 3.845321 1.792568 1.795360 0.000000 5.194812 5.120316 3.100462 6.244361 2.910875 3.005550 3.947569 4.315992 4.590181 4.699428 5.215645 2.194894 6.105066 1.106605 6.929489 8.096718 6.183624 6.613763 6.926013 8.477989 7.819830 9.074602 8.040464 7.426811 9.053786 3.805538 2.265089 3.815605 4.895167 4.119688 5.545479 5.802917 4.518752 4.510909 5.362947 6.233202 5.096102 0.000000 4.284898 4.729644 3.236622 4.770080 2.795846 2.788935 3.011069 4.250343 3.742497 5.155896 4.770429 2.214870 5.787059 1.104784 6.887289 8.080892 4.961222 6.099864 7.085939 8.292937 7.414935 9.234774 8.364193 6.319594 9.361387 3.861557 2.398331 2.447752 4.743477 3.302818 4.464302 6.182450 5.091476 5.248340 4.554136 5.860299 4.719839 1.790401 0.000000 5.673410 6.322462 2.502165 6.254617 3.385423 3.974867 4.580005 4.644859 5.474159 5.146833 5.033316 2.132651 7.404454 1.099886 8.381955 9.586864 6.370778 7.791990 8.419858 9.876790 9.068286 10.647366 9.600675 7.589194 10.657174 4.949465 3.589351 4.044170 5.446685 5.047561 6.234302 6.191462 4.705841 5.317003 5.093321 6.105799 4.606353 1.786837 1.792985 0.000000 4.859335 2.766298 8.251029 4.891054 6.349165 4.971010 4.074721 7.331781 2.558680 8.449273 8.113840 7.000198 2.179238 6.431106 3.474864 3.946953 5.179110 1.093371 4.691699 3.435202 2.180824 5.381054 5.916628 6.353222 6.206008 5.133342 4.730243 4.424501 6.861852 2.328352 2.326797 9.184482 9.048143 8.164003 7.554739 8.849074 8.751949 6.327635 5.573528 7.312185 0.000000 4.222981 2.431531 7.305764 6.152855 5.058080 3.883890 4.187713 5.248457 3.816590 5.726834 6.509249 6.261133 2.736976 6.570918 2.178749 3.471084 5.367657 4.130781 1.093594 4.667846 4.915774 3.931557 2.172462 5.852042 3.451401 2.947209 4.105355 5.282952 4.417608 4.440100 4.428815 6.109577 6.660300 5.105674 6.517477 6.826392 7.375287 6.245031 6.397590 7.666856 4.850801 0.000000 8.118649 5.341012 11.618603 8.737872 9.516513 8.044746 7.637512 10.245872 6.213146 10.989387 11.336297 10.365566 3.937547 9.913105 3.480815 2.189524 8.655522 3.454870 4.673354 1.095632 2.167887 2.737790 4.926692 9.407981 4.129065 7.674706 7.739887 8.344679 9.545453 6.182352 6.187756 11.563070 11.759223 10.374656 10.992796 11.866457 12.114870 9.461460 9.310441 10.877824 4.340221 5.622295 0.000000 7.134018 4.651051 10.577202 7.197844 8.634248 7.193005 6.467050 9.567928 4.936372 10.554243 10.461645 9.309042 3.429031 8.666324 3.948698 3.449697 7.440548 2.179666 5.380314 2.163284 1.095332 4.667055 6.195174 8.428118 5.897176 7.156374 6.850387 6.901113 9.005499 4.694711 4.697025 11.249068 11.208445 10.118296 9.948350 11.134147 11.143758 8.384204 7.870583 9.532079 2.486046 5.991917 2.503840 0.000000 8.552037 5.852481 11.909319 9.709741 9.738099 8.351742 8.278676 10.203590 7.111689 10.671170 11.433134 10.734873 4.661020 10.543719 3.466856 2.183175 9.309022 4.921070 3.934552 2.728490 4.115311 1.096537 3.448912 9.825707 2.168740 7.685610 8.150300 9.195055 9.408549 7.292863 7.298285 11.087294 11.531004 9.924853 11.283894 11.798345 12.276326 9.996360 10.154580 11.578601 5.993098 5.028073 2.499674 4.826107 0.000000 6.590516 4.840548 9.329281 8.545005 7.222137 6.216833 6.682236 7.176771 6.279968 7.257557 8.482517 8.399811 4.678150 8.771830 3.450452 3.949631 7.678536 5.910196 2.165329 5.385314 6.194249 3.437415 1.095500 7.892344 2.189849 5.190976 6.358868 7.780365 6.329382 6.822823 6.818222 7.413938 8.216327 6.467571 8.653648 8.598632 9.353921 8.296547 8.734453 9.841379 6.846849 2.508081 6.004183 7.273419 4.347455 0.000000 2.694061 4.687509 7.355178 3.152385 5.477687 5.036810 4.106738 5.091595 4.543167 6.377579 5.009151 6.655858 5.567364 7.393899 6.148243 7.301556 2.152908 6.257511 5.983410 7.839769 7.378021 8.140892 6.980354 1.104269 8.006438 4.847574 5.997230 4.569409 4.252485 5.617841 4.167673 6.408753 7.231455 6.707781 4.319079 5.002214 6.024391 7.882491 6.908570 8.259927 6.193778 5.315454 8.805402 8.058176 9.074026 7.170750 0.000000 2.623961 5.392929 6.173416 3.208031 4.677828 4.730850 4.048495 4.041928 5.020231 5.343816 3.538607 5.722057 6.545021 6.695428 7.208971 8.505391 2.157724 7.305622 6.901468 9.102515 8.570863 9.360907 7.932539 1.103487 9.115966 4.720179 5.794287 4.285418 3.446977 5.992157 4.877101 5.311033 6.065382 5.927090 2.823930 3.440039 4.501516 7.336707 6.369281 7.432880 7.129894 6.035055 10.129629 9.260913 10.362002 7.987973 1.778328 0.000000 3.338104 5.798604 7.364446 2.634361 5.889688 5.710654 4.599514 5.578791 5.215204 6.994295 5.037106 6.812826 6.739877 7.511971 7.562950 8.708309 2.147239 7.197529 7.556318 9.059997 8.380265 9.682012 8.652201 1.099203 9.661816 5.838785 6.655195 4.634605 5.025654 6.147672 4.694209 7.065046 7.659416 7.536250 4.103516 5.088469 5.870764 8.208633 6.949068 8.206891 6.873561 6.865595 10.027350 8.903596 10.591414 8.887180 1.800108 1.804274 0.000000 8.430656 6.130763 11.455942 10.060158 9.314772 8.121874 8.374486 9.475345 7.577634 9.654418 10.775814 10.418666 5.383976 10.531163 3.941448 3.457114 9.373928 6.203576 3.439855 4.670594 5.893329 2.165578 2.190255 9.666209 1.095590 7.219928 8.074559 9.424813 8.634909 7.953406 7.955552 9.887965 10.573660 8.834287 10.830458 10.965258 11.646437 9.962949 10.360772 11.595352 7.283112 4.351191 4.832612 6.824045 2.502150 2.514088 8.858029 9.964094 10.559296 0.000000 C20H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:10,11,14,24,25,23,21,22,20,19,18,6,9,8,12,17,16,7,15,13,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3,20.3,22.1,23.1/rA:50OOO1O1NCCCCCCC3C3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s7;s8;s8;s3s5;s2;s12;s13;s15;s1s4;s13;s15;s16;s18s20;s16;s19;s17;s22s23;s6;s6;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257229 0.1070241 0.1000010 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= 20100 NPrTT= 102075 LenC2= 16788 LenP2D= 51004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.27D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 288 288 288 288 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.81296262198 -1130.65605256516 0.156910056820 -1131.09537470934 -0.439322144180 -1130.95453829747 0.140836411872 -1131.28794246665 -0.333404169183 -1131.33580857755 -0.047866110898 -1131.33690035541 -0.001091777865 -1131.33729177429 -0.000391418876 -1131.33738649934 -0.000094725054 -1131.33739727592 -0.000010776582 -1131.33743918772 -0.000041911796 -1131.33744727435 -0.000008086628 -1131.33744098360 0.000006290744 -1131.33744904891 -0.000008065306 -1131.33744934464 -0.000000295733 -1131.33744935119 -0.000000006548 -1131.33744935144 -0.000000000251 -1131.33744935150 -0.000000000055 -1131.33744935152 -0.000000000025 -1131.33744935 19 1.125774766165e+03 -6.985888377784e+03 2.554458158647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.99D+02 1.37D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.96D+02 2.54D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 5.88D-01 7.46D-02. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.79D-04 1.04D-03. 94 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 4.33D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 4.44D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.75D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 703 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.288 8.299 228.110 -2.512 45.117 207.153 493.965 12.941 437.679 -0.722 141.812 369.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8091.300S 2017-08-31T20:39:54.000+02:00 -18.81762 -18.80709 -18.77432 -18.72198 -14.02887 -10.04377 -9.99406 -9.98451 -9.97648 -9.97415 -9.95204 -9.93836 -9.92257 -9.92229 -9.91745 -9.91435 -9.91297 -9.91118 -9.91030 -9.91003 -9.90894 -9.90613 -9.90181 -9.87707 -9.87590 -1.02095 -0.98526 -0.94392 -0.93616 -0.85187 -0.79907 -0.75465 -0.74530 -0.71115 -0.70426 -0.68755 -0.67958 -0.66660 -0.65379 -0.64059 -0.61189 -0.59037 -0.56860 -0.56250 -0.55863 -0.54467 -0.51285 -0.49477 -0.47110 -0.47066 -0.45583 -0.45514 -0.45199 -0.44938 -0.43052 -0.42384 -0.42107 -0.41615 -0.41017 -0.39994 -0.39069 -0.38712 -0.38410 -0.38058 -0.37778 -0.37342 -0.36655 -0.36381 -0.36248 -0.35483 -0.35282 -0.34121 -0.34081 -0.33600 -0.33366 -0.32444 -0.31711 -0.31394 -0.30872 -0.30786 -0.30235 -0.29260 -0.29118 -0.28732 -0.28490 -0.27168 -0.24137 -0.23806 -0.22776 -0.20288 -0.19059 -0.18900 -0.07101 -0.05967 -0.04732 -0.01983 -0.00739 0.02422 0.04217 0.04510 0.05753 0.07378 0.07576 0.08801 0.09208 0.10248 0.10591 0.10708 0.11319 0.12004 0.12049 0.12150 0.12630 0.12857 0.13132 0.13259 0.13496 0.14358 0.14586 0.14764 0.15083 0.15484 0.16045 0.16389 0.16493 0.17527 0.17720 0.18125 0.18442 0.18782 0.19289 0.19367 0.19856 0.19970 0.20859 0.21666 0.21780 0.22395 0.22839 0.23745 0.24128 0.24391 0.25023 0.25451 0.25612 0.26256 0.26938 0.27380 0.27920 0.28726 0.28952 0.29324 0.29790 0.29897 0.31155 0.31222 0.32406 0.32585 0.33115 0.33168 0.33875 0.34408 0.34811 0.35355 0.35649 0.35940 0.36364 0.36640 0.37030 0.37786 0.37957 0.38590 0.39230 0.39448 0.39571 0.39843 0.41087 0.41752 0.41948 0.41975 0.42834 0.43140 0.43368 0.44268 0.45021 0.45710 0.46554 0.47380 0.47682 0.49081 0.49503 0.49748 0.50566 0.51449 0.51978 0.52970 0.55890 0.57064 0.57279 0.57973 0.58417 0.59633 0.62052 0.62537 0.63075 0.63361 0.64520 0.66693 0.67924 0.69887 0.71698 0.72169 0.73763 0.74491 0.77222 0.77698 0.79818 0.80946 0.82265 0.83574 0.84579 0.85704 0.86993 0.88116 0.88188 0.89549 0.90151 0.91124 0.92461 0.94207 0.95611 0.95757 0.96574 0.98685 0.98802 0.99270 1.00351 1.01408 1.02948 1.04324 1.04985 1.07401 1.07878 1.08648 1.09542 1.09853 1.11346 1.12909 1.13051 1.13397 1.14932 1.15263 1.16751 1.17269 1.18314 1.19224 1.21102 1.21615 1.22389 1.24314 1.25500 1.28204 1.29499 1.31079 1.34589 1.36532 1.37730 1.43794 1.44732 1.47489 1.53009 1.65494 1.70436 1.74964 1.81633 22.25868 22.36135 22.41315 22.46898 22.46946 22.52261 22.55681 22.57030 22.58495 22.60202 22.60514 22.61679 22.63226 22.65245 22.65426 22.66699 22.68717 22.71825 22.75959 22.78732 31.51387 41.50599 41.51595 41.55833 41.57907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.269192 -0.284337 -0.295437 -0.247929 -0.122445 -0.485485 -0.015329 -0.011079 -0.315672 -0.688887 -0.704297 0.241182 0.281389 -0.800326 0.122342 0.432851 0.296197 -0.384864 -0.370302 -0.453131 -0.241999 -0.421799 -0.236940 -0.762400 -0.237701 0.267674 0.236774 0.250362 0.216059 0.214115 0.264573 0.206953 0.266770 0.207279 0.211638 0.202368 0.273252 0.235515 0.222928 0.270903 0.252432 0.258751 0.238764 0.225971 0.238762 0.228507 0.253867 0.254291 0.248999 0.228084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.269192 -0.284337 -0.295437 -0.247929 -0.122445 0.018963 0.235032 0.204980 0.163016 -0.007885 -0.017039 0.241182 0.281389 -0.070981 0.122342 0.432851 0.296197 -0.132431 -0.111551 -0.214367 -0.016028 -0.183036 -0.008433 -0.005242 -0.009617 0.00000 -1.45697307e+00 1.25477500e-01 -3.78877795e-01 2.82288363e+02 8.29850734e+00 2.28109888e+02 -2.51151196e+00 4.51168702e+01 2.07153142e+02 -6.6050 -0.0005 -0.0003 0.0005 1.3328 6.1344 14.2295 18.6694 20.3034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1565 18.2599 20.2465 24.9559 37.2841 46.6415 62.2995 65.5543 80.1499 106.4730 108.6305 127.4025 149.2152 164.3414 168.9959 178.1741 187.7605 200.5100 219.6217 227.6539 245.3054 263.3021 279.3775 291.0378 336.6494 357.4125 405.7207 413.7209 420.1976 437.6528 459.5208 462.7681 471.5504 474.6769 479.5449 523.1866 545.6551 572.5370 573.1868 587.9024 612.2213 619.3997 641.5011 652.9321 704.7409 742.1502 760.0631 771.9656 782.5708 784.0304 807.1990 836.6692 859.8534 866.7535 892.0035 895.7785 910.7707 918.0399 927.8288 937.6244 940.7506 962.7992 975.6278 991.2690 994.9578 1000.4135 1018.4230 1025.2750 1030.1546 1042.8626 1058.8164 1072.8108 1088.3639 1107.9051 1141.3434 1148.0572 1153.9882 1156.6338 1171.9549 1186.8470 1198.8377 1207.5078 1209.9723 1232.0124 1239.0381 1246.1893 1268.4399 1292.8928 1316.5577 1335.7200 1345.4442 1360.7456 1366.7894 1368.3531 1376.2003 1381.9509 1382.6425 1384.9576 1405.3024 1422.9736 1427.6020 1440.7737 1445.7824 1450.9033 1452.6482 1453.3876 1454.2599 1467.0998 1471.4874 1475.4355 1476.8751 1482.4730 1499.1457 1517.7279 1584.0520 1594.4400 1597.8757 1636.8638 1648.9055 2958.5676 2983.7110 2983.7717 2987.6536 3007.3079 3023.8363 3027.4261 3032.7852 3037.1050 3069.8221 3072.8455 3078.3358 3086.9076 3094.8222 3109.8970 3117.9048 3122.9331 3127.7267 3130.1213 3136.6643 3144.3010 3150.8953 3155.5085 3170.6202 3172.7631 1.7575 2.5292 2.4506 4.5785 5.5788 5.1376 4.0812 3.8727 3.9589 3.4601 3.7950 4.4412 4.9734 4.0686 1.0414 4.1839 3.0219 1.7093 2.3801 1.5976 1.7097 4.1520 4.4832 2.8971 2.8095 2.8261 3.4093 2.6275 3.1038 4.3732 2.6912 2.7902 3.3733 3.5633 5.4545 6.3553 4.2853 3.4174 3.4486 3.2862 4.4758 4.3815 3.2705 3.8000 4.9514 1.3288 4.7131 3.4523 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