Gaussian 09 GINC-KIMIK2070 CBGUSER 000021267 EM64L-G09RevD.01 26-Apr-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 310.2408999999998 0 1 AuxInfo=1/0/N:25,24,20,21,14,15,8,18,6,12,16,17,22,23,13,10,9,11,19,4,7,5,3,1,2/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2/rA:46OON2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s2s13s18;s14;s15;s3s16;s3s17;s20s21;s2;s4;s6;s6;s8;s8;s12;s13;s1;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5702.inp" -scrdir="/scratch/" chk=000021267.chk nprocshared=4 mem=3GB #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 000021267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 14 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 24 25 25 25 5 33 19 25 22 23 5 6 10 26 7 11 8 27 28 9 12 9 29 30 13 14 15 16 17 18 31 19 32 20 34 21 35 22 36 23 37 19 38 24 39 24 40 41 42 43 44 45 46 1.4382 0.9721 1.3607 1.4269 1.3519 1.3519 1.5718 1.5378 1.5264 1.101 1.5377 1.5387 1.5249 1.0973 1.0969 1.4096 1.4102 1.5063 1.0972 1.0968 1.4056 1.3909 1.3909 1.3842 1.3842 1.3948 1.0876 1.393 1.0882 1.3949 1.0848 1.3949 1.0842 1.3856 1.0841 1.3856 1.0833 1.3891 1.0846 1.3947 1.0861 1.395 1.086 1.085 1.085 1.0861 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 19 22 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 27 5 5 9 6 6 6 9 9 29 7 7 8 4 4 14 5 5 16 7 7 18 9 9 19 10 10 20 10 10 21 11 11 22 11 11 23 12 12 19 2 2 13 14 14 24 15 15 24 3 3 16 3 3 17 20 20 21 2 2 2 44 44 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 25 25 25 33 25 23 6 10 26 10 26 26 4 7 11 7 11 11 8 27 28 27 28 28 9 12 12 9 29 30 29 30 30 8 13 13 14 15 15 16 17 17 18 31 31 19 32 32 20 34 34 21 35 35 22 36 36 23 37 37 19 38 38 13 18 18 24 39 39 24 40 40 16 41 41 17 42 42 21 43 43 44 45 46 45 46 46 109.1447 117.0834 116.3675 110.7638 113.9653 109.1211 111.7744 104.8862 105.7702 108.2514 105.0754 109.8449 112.1415 109.0032 112.3812 109.6327 111.1884 111.5656 108.624 108.4739 107.2563 121.8104 119.7128 118.3842 112.9045 109.7028 108.4486 108.2875 109.9037 107.4536 122.1618 119.6831 118.1361 119.7027 119.7159 120.5814 119.6951 119.6786 120.6263 121.2553 120.5008 118.2438 120.8957 119.803 119.2995 119.7107 121.6718 118.5907 119.7023 122.8213 117.4642 117.4645 122.5107 120.0239 117.4627 123.4829 119.054 119.9152 116.1618 123.9229 120.083 120.1213 119.7942 120.0005 120.0037 119.9946 120.0022 120.0371 119.9602 124.0393 115.1756 120.7851 124.0397 115.1617 120.7986 120.003 120.003 119.994 107.1718 111.5375 111.558 106.982 106.9844 112.2555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 25 25 19 19 19 23 23 22 22 6 6 6 10 10 10 26 26 26 5 5 5 10 10 10 26 26 26 5 5 6 6 26 26 1 1 4 4 11 11 1 1 4 4 7 7 4 4 4 27 27 27 28 28 28 5 5 12 12 5 5 9 9 6 6 29 29 30 30 7 7 8 8 4 4 15 15 4 4 14 14 5 5 17 17 5 5 16 16 7 7 31 31 9 9 32 32 10 10 34 34 10 10 35 35 11 11 36 36 11 11 37 37 12 12 38 38 14 14 39 39 15 15 40 40 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 19 19 25 25 25 22 22 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 24 4 7 11 13 18 44 45 46 16 41 17 42 1 7 11 1 7 11 1 7 11 8 27 28 8 27 28 8 27 28 14 15 14 15 14 15 9 12 9 12 9 12 16 17 16 17 16 17 9 29 30 9 29 30 9 29 30 8 13 8 13 18 31 18 31 7 13 7 13 7 13 19 32 19 32 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 19 38 19 38 2 18 2 18 24 39 24 39 24 40 24 40 3 41 3 41 3 42 3 42 2 13 2 13 21 43 21 43 20 43 20 43 79.3572 -40.6319 -161.7262 -179.5487 -0.0041 -179.9254 63.2922 -63.129 -0.0011 -179.9231 0.0049 -179.9124 -72.0064 43.4522 168.5455 55.0554 170.514 -64.3927 173.0179 -71.5235 53.5698 -63.4666 176.4054 56.7152 168.2741 48.1461 -71.5441 54.1316 -65.9964 174.3134 83.4887 -96.5388 -149.9753 29.9971 -36.3805 143.592 104.1648 -72.279 -13.2079 170.3483 -136.42 47.1362 176.5966 -3.3884 -64.9499 115.0651 60.0034 -119.9816 51.2631 -69.6095 173.3057 172.9426 52.07 -65.0148 -70.7852 168.3422 51.2574 1.8863 -179.7285 178.3756 -3.2392 179.1885 -0.7022 2.6234 -177.2673 -21.1405 160.4504 100.5342 -77.8749 -142.3615 39.2293 1.9587 -178.5261 -179.5914 -0.0762 179.9868 1.8994 0.0146 -178.0728 -179.9859 1.3221 -0.0136 -178.7057 -179.9855 -0.3146 -0.0006 179.6703 179.9888 -0.2217 0.004 179.7935 -0.6444 179.4624 179.2487 -0.6445 179.6093 0.0631 0.0917 -179.4544 -0.005 -179.6112 178.1412 -1.465 0.0031 -179.7193 178.7643 -0.9581 -0.0009 179.9169 -179.6803 0.2374 -0.0063 179.9065 -179.8055 0.1074 179.7278 -0.7262 -0.3877 179.1582 -0.0054 -179.9753 179.6009 -0.369 0.0063 179.9762 179.729 -0.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 16181 LenP2D= 51191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00326 0.00438 0.00596 0.00655 0.00869 0.01247 0.01336 0.01486 0.01622 0.01788 0.02054 0.02076 0.02093 0.02142 0.02156 0.02157 0.02162 0.02165 0.02180 0.02184 0.02186 0.02203 0.02205 0.02219 0.02232 0.02277 0.02285 0.02297 0.02301 0.02308 0.02343 0.02461 0.02936 0.03367 0.04278 0.04799 0.05025 0.05338 0.05546 0.06000 0.07887 0.08260 0.08622 0.09258 0.09561 0.10023 0.10708 0.11116 0.13193 0.14310 0.15562 0.15744 0.15974 0.15998 0.16000 0.16000 0.16001 0.16001 0.16005 0.16008 0.16017 0.16030 0.16082 0.16136 0.16352 0.16897 0.18191 0.19044 0.21953 0.22008 0.22057 0.22186 0.22602 0.22862 0.23482 0.23632 0.23837 0.24375 0.24711 0.25779 0.26482 0.27089 0.27705 0.28793 0.29312 0.29808 0.30627 0.30940 0.31707 0.33603 0.33972 0.33991 0.34036 0.34104 0.34146 0.34207 0.34305 0.35033 0.35104 0.35268 0.35274 0.35303 0.35378 0.35395 0.35453 0.35478 0.35570 0.35678 0.35802 0.38136 0.39981 0.40648 0.41366 0.42276 0.42890 0.43770 0.44190 0.45499 0.45933 0.46163 0.46417 0.46587 0.46971 0.47270 0.47739 0.47966 0.49590 0.53053 0.53158 0.54122 0.55179 RFO step: Lambda=-4.21097069D-08. 1 2 0.00065229 0.00000042 0.00000035 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.82482 1.87352 2.64943 2.76997 2.58551 2.58271 2.97351 2.92519 2.88726 2.09748 2.90498 2.90672 2.91115 2.08865 2.08804 2.69718 2.67958 2.88031 2.09917 2.09071 2.66499 2.68021 2.68382 2.67981 2.67107 2.66403 2.07207 2.67301 2.07029 2.67053 2.07398 2.66852 2.06674 2.66739 2.07065 2.67147 2.06541 2.67824 2.06662 2.67047 2.07109 2.67348 2.07169 2.07189 2.07134 2.07114 2.07811 2.09251 2.09237 1.87449 2.05153 2.03170 1.90713 1.98376 1.84230 1.96900 1.88015 1.87400 1.84839 1.88131 1.91096 1.94907 1.90241 1.96757 1.92860 1.90908 1.90300 1.91936 1.92472 1.87828 2.13156 2.07723 2.07086 1.96913 1.90015 1.93007 1.89428 1.91398 1.85212 2.11756 2.08237 2.08302 2.09041 2.12736 2.06508 2.11413 2.11773 2.04982 2.13232 2.08017 2.07052 2.11791 2.10325 2.06201 2.11502 2.08243 2.08573 2.10601 2.08323 2.09367 2.08355 2.10950 2.09000 2.08212 2.08767 2.11335 2.07119 2.09008 2.12190 2.01483 2.17664 2.09172 2.09418 2.09221 2.09679 2.10258 2.08843 2.09217 2.15840 2.01858 2.10620 2.16076 2.01839 2.10402 2.08351 2.09935 2.10032 1.83409 1.94274 1.94243 1.91482 1.91490 1.91340 2.60354 0.51520 -1.63091 -3.13997 0.00138 3.14034 1.06877 -1.07134 -0.00354 -3.14056 0.00055 -3.13582 -1.19119 0.85213 3.03754 1.02519 3.06850 -1.02927 3.07438 -1.16550 1.01991 -1.12811 3.03967 0.99001 2.93036 0.81495 -1.23471 0.86514 -1.25027 2.98326 1.89749 -1.27207 -2.20202 0.91160 -0.13321 2.98041 1.65824 -1.39178 -0.36507 2.86809 -2.51388 0.71929 2.94322 -0.25875 -1.32544 1.75578 0.84915 -2.35282 0.86313 -1.24088 3.01392 2.97243 0.86842 -1.15996 -1.24208 2.93710 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0.00031 0.00035 0.00029 0.00026 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00041 0.00035 0.00041 0.00035 0.00042 0.00036 -0.00042 -0.00044 -0.00033 -0.00036 -0.00036 -0.00038 -0.00031 -0.00028 -0.00030 -0.00027 -0.00031 -0.00028 -0.00032 -0.00034 -0.00032 -0.00033 -0.00034 -0.00032 -0.00027 -0.00028 -0.00027 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00001 -0.00008 0.00031 0.00036 0.00036 0.00040 0.00031 0.00036 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00007 0.00000 -0.00001 0.00006 0.00016 -0.00001 0.00010 0.00007 0.00005 0.00004 0.00002 -0.00005 -0.00007 -0.00002 -0.00004 0.00000 -0.00002 0.00008 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00010 -0.00010 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00028 0.00007 -0.00004 -0.00009 -0.00003 0.00002 -0.00010 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0.00005 0.00003 0.00004 -0.00001 -0.00003 -0.00008 0.00073 0.00074 0.00065 0.00002 -0.00004 -0.00003 -0.00006 -0.00001 -0.00004 0.00007 -0.00003 0.00014 -0.00007 -0.00008 -0.00010 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 -0.00005 0.00011 0.00018 0.00014 0.00009 0.00016 0.00012 0.00011 0.00019 0.00015 -0.00032 -0.00025 -0.00020 -0.00012 -0.00030 -0.00023 -0.00012 0.00015 -0.00007 0.00020 0.00002 0.00028 -0.00059 -0.00065 -0.00064 -0.00070 -0.00068 -0.00074 0.00004 -0.00001 -0.00001 -0.00015 -0.00019 -0.00020 -0.00009 -0.00014 -0.00014 0.00029 0.00025 0.00002 -0.00001 -0.00025 -0.00028 0.00001 -0.00002 -0.00027 -0.00024 -0.00021 -0.00018 -0.00019 -0.00016 0.00003 -0.00001 0.00000 -0.00004 0.00015 0.00011 0.00007 0.00004 -0.00012 -0.00009 -0.00004 -0.00002 -0.00005 -0.00002 0.00001 0.00003 -0.00002 -0.00013 -0.00007 -0.00018 -0.00004 -0.00007 -0.00001 -0.00004 -0.00012 -0.00006 -0.00008 -0.00002 -0.00005 -0.00008 -0.00002 -0.00005 -0.00001 -0.00001 -0.00004 -0.00004 0.00005 -0.00007 0.00003 -0.00010 0.00009 -0.00009 0.00020 0.00002 0.00013 0.00006 0.00016 0.00010 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00002 -0.00022 0.00009 -0.00007 -0.00012 -0.00004 0.00002 -0.00017 -0.00012 0.00001 -0.00001 0.00006 0.00008 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00005 0.00006 -0.00001 0.00010 -0.00002 0.00000 0.00000 -0.00007 -0.00002 -0.00010 -0.00001 0.00017 -0.00002 -0.00002 -0.00002 0.00001 -0.00017 0.00007 0.00004 -0.00002 0.00009 -0.00011 0.00009 0.00000 0.00007 0.00007 -0.00008 -0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00004 -0.00006 0.00009 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00006 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00008 0.00004 0.00006 -0.00001 -0.00002 -0.00014 0.00238 0.00246 0.00238 0.00000 -0.00005 -0.00005 -0.00011 0.00000 -0.00004 0.00005 -0.00001 0.00015 0.00031 0.00024 0.00019 0.00038 0.00031 0.00025 0.00034 0.00027 0.00022 0.00013 0.00019 0.00014 0.00007 0.00014 0.00009 0.00014 0.00021 0.00016 0.00010 0.00010 0.00021 0.00022 0.00012 0.00013 -0.00053 -0.00029 -0.00040 -0.00016 -0.00034 -0.00010 -0.00090 -0.00092 -0.00094 -0.00097 -0.00099 -0.00102 -0.00029 -0.00034 -0.00033 -0.00048 -0.00053 -0.00052 -0.00037 -0.00042 -0.00041 0.00030 0.00022 0.00006 -0.00001 -0.00023 -0.00034 0.00000 -0.00010 0.00004 0.00012 0.00015 0.00023 0.00012 0.00020 0.00006 0.00002 -0.00002 -0.00006 0.00009 0.00004 0.00008 0.00003 -0.00006 0.00007 -0.00005 0.00008 0.00002 0.00003 0.00004 0.00005 -0.00006 -0.00020 -0.00009 -0.00022 -0.00003 -0.00010 0.00007 0.00001 -0.00013 -0.00009 -0.00009 -0.00005 -0.00005 -0.00009 0.00000 -0.00004 0.00000 0.00000 -0.00013 -0.00013 0.00002 -0.00007 0.00001 -0.00008 0.00008 -0.00010 0.00021 0.00004 0.00012 0.00007 0.00018 0.00014 -0.00001 0.00002 0.00003 0.00006 0.00003 0.00000 0.00003 0.00000 2.82461 1.87361 2.64937 2.76985 2.58547 2.58273 2.97334 2.92507 2.88728 2.09748 2.90504 2.90679 2.91118 2.08866 2.08800 2.69717 2.67955 2.88032 2.09917 2.09073 2.66497 2.68019 2.68380 2.67980 2.67106 2.66403 2.07206 2.67303 2.07029 2.67052 2.07400 2.66850 2.06674 2.66740 2.07067 2.67145 2.06544 2.67823 2.06662 2.67045 2.07109 2.67349 2.07169 2.07189 2.07133 2.07114 2.07809 2.09254 2.09239 1.87454 2.05159 2.03169 1.90722 1.98374 1.84230 1.96900 1.88009 1.87398 1.84828 1.88131 1.91113 1.94906 1.90238 1.96755 1.92861 1.90891 1.90307 1.91939 1.92469 1.87836 2.13146 2.07732 2.07085 1.96920 1.90021 1.92999 1.89425 1.91396 1.85212 2.11760 2.08237 2.08298 2.09035 2.12745 2.06506 2.11412 2.11778 2.04978 2.13233 2.08020 2.07049 2.11793 2.10323 2.06202 2.11504 2.08242 2.08571 2.10601 2.08324 2.09365 2.08358 2.10950 2.08997 2.08215 2.08770 2.11329 2.07120 2.09011 2.12186 2.01485 2.17665 2.09169 2.09417 2.09218 2.09683 2.10259 2.08840 2.09219 2.15840 2.01863 2.10615 2.16075 2.01841 2.10401 2.08349 2.09937 2.10033 1.83417 1.94277 1.94248 1.91481 1.91488 1.91326 2.60592 0.51766 -1.62852 -3.13997 0.00133 3.14030 1.06867 -1.07133 -0.00358 -3.14051 0.00053 -3.13566 -1.19087 0.85236 3.03772 1.02557 3.06881 -1.02902 3.07472 -1.16523 1.02013 -1.12798 3.03986 0.99015 2.93043 0.81509 -1.23462 0.86529 -1.25006 2.98342 1.89759 -1.27196 -2.20181 0.91183 -0.13309 2.98054 1.65770 -1.39208 -0.36547 2.86793 -2.51422 0.71918 2.94232 -0.25967 -1.32638 1.75481 0.84816 -2.35383 0.86284 -1.24123 3.01359 2.97195 0.86789 -1.16048 -1.24244 2.93668 0.90831 0.11440 -3.05085 -3.11868 -0.00075 3.05180 -0.11008 -0.00120 3.12011 -0.35774 2.80752 1.74972 -1.36820 -2.51737 0.64789 0.00306 3.14055 3.12147 -0.02423 3.11617 -0.03094 0.00154 3.13762 -3.11462 0.05230 -0.00060 -3.11686 3.08791 -0.07125 0.00444 3.12847 -3.09057 0.04149 -0.00723 3.12483 0.00084 3.13715 -3.12057 0.01573 3.13788 -0.00343 0.00030 -3.14101 -0.00233 3.13786 -3.13840 0.00179 0.00046 -3.13796 3.11657 -0.02185 0.00106 3.13777 -3.12316 0.01355 0.00496 3.14090 -3.12695 0.00899 -3.13984 0.00145 0.00714 -3.13475 0.00213 -3.14001 -3.13806 0.00298 -0.00121 3.14093 3.13720 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.003368 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.569464e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 24 25 25 25 5 33 19 25 22 23 5 6 10 26 7 11 8 27 28 9 12 9 29 30 13 14 15 16 17 18 31 19 32 20 34 21 35 22 36 23 37 19 38 24 39 24 40 41 42 43 44 45 46 1.4948 0.9914 1.402 1.4658 1.3682 1.3667 1.5735 1.5479 1.5279 1.1099 1.5373 1.5382 1.5405 1.1053 1.1049 1.4273 1.418 1.5242 1.1108 1.1064 1.4103 1.4183 1.4202 1.4181 1.4135 1.4097 1.0965 1.4145 1.0955 1.4132 1.0975 1.4121 1.0937 1.4115 1.0957 1.4137 1.093 1.4173 1.0936 1.4131 1.096 1.4147 1.0963 1.0964 1.0961 1.096 1.0997 1.1073 1.1072 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 19 22 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 27 5 5 9 6 6 6 9 9 29 7 7 8 4 4 14 5 5 16 7 7 18 9 9 19 10 10 20 10 10 21 11 11 22 11 11 23 12 12 19 2 2 13 14 14 24 15 15 24 3 3 16 3 3 17 20 20 21 2 2 2 44 44 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 25 25 25 33 25 23 6 10 26 10 26 26 4 7 11 7 11 11 8 27 28 27 28 28 9 12 12 9 29 30 29 30 30 8 13 13 14 15 15 16 17 17 18 31 31 19 32 32 20 34 34 21 35 35 22 36 36 23 37 37 19 38 38 13 18 18 24 39 39 24 40 40 16 41 41 17 42 42 21 43 43 44 45 46 45 46 46 107.4003 117.5442 116.4077 109.2703 113.6609 105.5561 112.8153 107.7248 107.3723 105.9049 107.7913 109.49 111.6737 108.9999 112.7334 110.5008 109.3824 109.0339 109.9711 110.2781 107.6173 122.1295 119.0163 118.6515 112.8229 108.8704 110.5849 108.5343 109.6633 106.1188 121.3273 119.3109 119.3482 119.7718 121.8888 118.3206 121.1306 121.3372 117.4462 122.1728 119.1851 118.6322 121.3474 120.5075 118.1447 121.1815 119.3144 119.5034 120.6652 119.3605 119.9585 119.3787 120.8653 119.7484 119.2969 119.6148 121.0861 118.6707 119.7527 121.5759 115.4414 124.7121 119.8465 119.9875 119.875 120.1375 120.4689 119.6581 119.8727 123.6671 115.6559 120.6766 123.8023 115.6455 120.5515 119.3762 120.2841 120.3397 105.0856 111.3105 111.2928 109.711 109.7159 109.6299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 25 25 19 19 19 23 23 22 22 6 6 6 10 10 10 26 26 26 5 5 5 10 10 10 26 26 26 5 5 6 6 26 26 1 1 4 4 11 11 1 1 4 4 7 7 4 4 4 27 27 27 28 28 28 5 5 12 12 5 5 9 9 6 6 29 29 30 30 7 7 8 8 4 4 15 15 4 4 14 14 5 5 17 17 5 5 16 16 7 7 31 31 9 9 32 32 10 10 34 34 10 10 35 35 11 11 36 36 11 11 37 37 12 12 38 38 14 14 39 39 15 15 40 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 19 19 25 25 25 22 22 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 4 7 11 13 18 44 45 46 16 41 17 42 1 7 11 1 7 11 1 7 11 8 27 28 8 27 28 8 27 28 14 15 14 15 14 15 9 12 9 12 9 12 16 17 16 17 16 17 9 29 30 9 29 30 9 29 30 8 13 8 13 18 31 18 31 7 13 7 13 7 13 19 32 19 32 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 19 38 19 38 2 18 2 18 24 39 24 39 24 40 24 40 3 41 3 41 3 42 3 42 2 13 2 13 21 43 21 43 20 43 20 149.1718 29.5186 -93.4442 -179.9069 0.0788 179.9283 61.2362 -61.383 -0.2028 -179.941 0.0312 -179.6691 -68.2499 48.8232 174.038 58.7392 175.8123 -58.9729 176.1489 -66.778 58.4368 -64.6358 174.1601 56.7233 167.8972 46.6931 -70.7436 49.569 -71.6351 170.9282 108.7184 -72.8841 -126.1665 52.231 -7.6324 170.7651 95.01 -79.7433 -20.9172 164.3295 -144.0347 41.212 168.6338 -14.8252 -75.9422 100.5987 48.6527 -134.8064 49.4535 -71.0973 172.6851 170.3076 49.7569 -66.4607 -71.1657 168.2835 52.0659 6.5373 -174.8137 -178.691 -0.042 174.8687 -6.2877 -0.0687 178.775 -20.4995 160.852 100.2433 -78.4052 -144.2416 37.1099 0.1721 179.939 178.8481 -1.385 178.5382 -1.7747 0.0839 179.7709 -178.4512 2.9923 -0.0314 -178.5878 176.9229 -4.0839 0.252 179.2451 -177.0727 2.3884 -0.409 179.0521 0.0503 179.7507 -178.7995 0.9009 179.7947 -0.1918 0.0225 -179.964 -0.1309 179.7912 -179.8173 0.1048 0.0261 -179.7921 178.574 -1.2442 0.0597 179.7853 -178.9449 0.7807 0.2797 179.966 -179.1733 0.513 -179.9064 0.0788 0.3989 -179.616 0.1226 -179.9106 -179.7993 0.1675 -0.0713 179.9619 179.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:25,24,20,21,14,15,8,18,6,12,16,17,22,23,13,10,9,11,19,4,7,5,3,1,2/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2/rA:46OON2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s2s13s18;s14;s15;s3s16;s3s17;s20s21;s2;s4;s6;s6;s8;s8;s12;s13;s1;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.227614 0.000000 4.996329 8.361758 0.000000 2.440223 6.501623 5.056897 0.000000 1.438187 5.717189 4.321595 1.571751 0.000000 3.051387 6.146449 6.534671 1.537786 2.559087 0.000000 2.362879 4.180006 5.108843 2.580050 1.537679 2.897174 0.000000 3.776566 4.882861 6.905340 2.503151 3.022421 1.524874 2.552746 0.000000 3.350401 3.674681 6.305039 2.900583 2.576129 2.526301 1.409596 1.506327 0.000000 2.934246 7.986493 5.164344 1.526439 2.597967 2.536987 3.946305 3.860610 4.394891 0.000000 2.436921 6.454642 2.782865 2.532414 1.538731 3.890830 2.556168 4.310201 3.761110 3.091812 0.000000 3.034630 3.654100 5.087075 3.890864 2.550049 4.288014 1.410210 3.825327 2.421901 5.137381 3.020003 0.000000 4.525756 2.385834 7.236197 4.299622 3.859270 3.797727 2.434104 2.498301 1.405571 5.799429 4.894198 2.776965 0.000000 3.858695 8.847016 4.512760 2.523604 3.357742 3.774747 4.771474 4.932532 5.368269 1.390887 3.198088 5.823256 6.748439 0.000000 3.271812 8.643179 6.320139 2.523820 3.473415 2.876538 4.733772 4.387933 5.062849 1.390943 4.208109 5.917446 6.432733 2.416161 0.000000 3.725858 6.520339 2.417597 3.102926 2.528642 4.443502 3.107058 4.589388 4.074989 3.770027 1.384218 3.501417 5.060631 3.573959 5.076304 0.000000 2.717542 7.399216 2.417618 3.557295 2.528447 4.912171 3.615378 5.518171 4.931502 3.654144 1.384238 3.775441 6.025789 3.562812 4.540893 2.405083 0.000000 4.295329 2.382953 6.215675 5.018081 3.844095 5.133959 2.444450 4.310125 2.804966 6.374920 4.357854 1.394813 2.406901 7.112256 7.115745 4.622445 5.129292 0.000000 4.910607 1.360721 7.200258 5.182265 4.356488 4.938273 2.819329 3.792663 2.434495 6.653194 5.138052 2.409952 1.392989 7.509349 7.337515 5.292763 6.110527 1.389149 0.000000 4.828646 10.194543 5.231352 3.807383 4.602593 4.895697 6.075736 6.182425 6.691751 2.409067 4.370551 7.084792 8.085913 1.394932 2.789938 4.791780 4.396736 8.408961 8.848669 0.000000 4.373876 10.018131 6.851616 3.807451 4.687584 4.241854 6.046123 5.757260 6.449275 2.408993 5.155695 7.162364 7.824326 2.789778 1.394910 5.996293 5.220775 8.411872 8.703284 2.416023 0.000000 4.799823 7.528793 1.351927 4.366245 3.787354 5.778619 4.393295 5.965688 5.417983 4.747979 2.367517 4.525271 6.310284 4.201320 6.045910 1.385613 2.728712 5.575555 6.380987 5.179615 6.762303 0.000000 4.102662 8.268634 1.351923 4.685609 3.787240 6.130345 4.750340 6.675154 6.060050 4.660595 2.367531 4.731112 7.074040 4.192215 5.624386 2.728694 1.385636 5.984075 7.044574 4.833238 6.117028 2.297577 0.000000 5.043405 10.722597 6.376121 4.308100 5.150979 5.083309 6.618760 6.529174 7.153059 2.781661 5.222762 7.673828 8.556897 2.415928 2.416165 5.877995 5.158631 8.988715 9.379565 1.394734 1.395007 6.392602 5.768904 0.000000 6.900792 1.426926 8.616835 7.489136 6.487654 7.306721 4.996880 6.147466 4.811845 8.928607 7.018569 4.102962 3.669629 9.711083 9.615455 7.081145 7.791449 2.708377 2.378170 11.040920 10.956874 7.915031 8.528809 11.609235 0.000000 3.383222 6.547200 4.887300 1.101025 2.194627 2.108786 2.912311 2.616661 3.075323 2.110877 2.706102 4.174738 4.369252 2.616406 3.311860 2.742710 3.911600 5.201469 5.279242 3.975842 4.464224 3.971499 4.816965 4.727417 7.560608 0.000000 3.998867 6.999721 7.199203 2.188308 3.523669 1.097317 3.954489 2.144315 3.453953 2.715501 4.708062 5.356766 4.618779 3.859305 2.856705 5.135619 5.708636 6.163824 5.858326 4.822310 4.064596 6.411526 6.858842 4.905927 8.228795 2.491887 0.000000 2.741165 6.244578 6.990692 2.192687 2.792099 1.096865 3.111280 2.142042 2.846517 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AuxInfo=1/0/N:25,24,20,21,14,15,8,18,6,12,16,17,22,23,13,10,9,11,19,4,7,5,3,1,2/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2/rA:46OON2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s2s13s18;s14;s15;s3s16;s3s17;s20s21;s2;s4;s6;s6;s8;s8;s12;s13;s1;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.318632 0.000000 5.111594 8.652361 0.000000 2.449416 6.554017 5.099186 0.000000 1.494831 5.777007 4.404459 1.573516 0.000000 2.977444 6.195217 6.600986 1.547943 2.545540 0.000000 2.449883 4.243267 5.220117 2.574059 1.537251 2.908777 0.000000 3.744675 4.909933 7.082475 2.537637 3.040945 1.540515 2.573417 0.000000 3.371464 3.697029 6.486313 2.928660 2.595012 2.553015 1.427287 1.524194 0.000000 2.945853 8.046409 5.075222 1.527875 2.596156 2.562165 3.946367 3.901462 4.430239 0.000000 2.476848 6.565619 2.867332 2.533352 1.538169 3.893667 2.560593 4.380840 3.821745 3.032806 0.000000 3.182293 3.751383 5.145304 3.878413 2.547239 4.315752 1.417972 3.858871 2.447159 5.126800 2.975378 0.000000 4.538151 2.381246 7.448318 4.334100 3.874419 3.838938 2.448820 2.533571 1.410252 5.840199 4.958261 2.797602 0.000000 4.187819 8.977188 4.810045 2.549121 3.596097 3.694180 4.911932 4.874054 5.426090 1.418304 3.521308 6.005489 6.807357 0.000000 2.970238 8.719201 5.880794 2.577601 3.312739 3.109235 4.680211 4.608655 5.159320 1.420216 3.877741 5.801248 6.539138 2.437167 0.000000 3.806112 6.555863 2.450625 3.249316 2.575334 4.603944 3.069223 4.789302 4.172776 3.869699 1.418095 3.276887 5.134862 3.964611 4.977197 0.000000 2.799663 7.703097 2.452789 3.477229 2.573967 4.843893 3.755250 5.576616 5.066843 3.417242 1.413470 3.977092 6.199994 3.786622 3.885267 2.420049 0.000000 4.415939 2.497465 6.326270 5.041195 3.862567 5.197553 2.475242 4.377273 2.853596 6.397400 4.356738 1.409742 2.450475 7.288999 7.067657 4.455100 5.359548 0.000000 4.973324 1.402020 7.392777 5.218459 4.378569 4.996685 2.845071 3.847587 2.462741 6.693224 5.185288 2.431698 1.414495 7.631370 7.380110 5.263874 6.333751 1.417262 0.000000 5.145144 10.349305 5.409202 3.858309 4.818800 4.870202 6.224679 6.169706 6.777658 2.466606 4.617380 7.272207 8.172972 1.413181 2.824037 5.105825 4.515211 8.597087 8.991575 0.000000 4.208255 10.123620 6.379776 3.872566 4.607103 4.437644 6.040055 5.958268 6.562464 2.461058 4.891927 7.101591 7.947740 2.813480 1.412120 5.925146 4.595471 8.407549 8.776459 2.441296 0.000000 4.909607 7.670850 1.368190 4.487087 3.863202 5.927099 4.427896 6.184415 5.567880 4.792323 2.442816 4.407023 6.458960 4.569664 5.840197 1.411523 2.762162 5.503638 6.444295 5.456260 6.556732 0.000000 4.209784 8.633758 1.366714 4.649949 3.862818 6.109826 4.909445 6.789998 6.240365 4.451961 2.439667 4.928392 7.301804 4.424838 4.983581 2.758989 1.413683 6.228994 7.310117 4.933569 5.438945 2.324472 0.000000 5.158724 10.872111 6.173922 4.381231 5.238035 5.176936 6.709292 6.634693 7.269384 2.853837 5.211311 7.757098 8.678993 2.447520 2.453901 5.987672 4.882051 9.100079 9.506339 1.413149 1.414746 6.396443 5.422294 0.000000 7.125789 1.465804 8.994139 7.630294 6.649182 7.440327 5.153858 6.247869 4.913257 9.081418 7.221086 4.298158 3.723378 9.982576 9.738947 7.141665 8.237860 2.890058 2.452534 11.336944 11.120570 8.086925 9.031483 11.861464 0.000000 3.388171 6.526148 4.927700 1.109940 2.155152 2.162000 2.815651 2.665257 3.053372 2.139873 2.693826 4.041106 4.357092 2.573777 3.450743 2.888582 3.829182 5.114873 5.237565 3.983332 4.595883 4.093322 4.779106 4.815184 7.605092 0.000000 3.911322 7.067096 7.238706 2.180213 3.507023 1.105267 3.968669 2.181258 3.496575 2.709649 4.703766 5.384666 4.688218 3.616963 3.194767 5.323903 5.584424 6.238902 5.939947 4.649550 4.323980 6.572989 6.779691 4.947304 8.372775 2.566075 0.000000 2.575184 6.337844 6.973542 2.175463 2.736418 1.104945 3.142009 2.184940 2.903674 2.891001 4.188226 4.434000 4.093900 4.222152 2.936982 5.147894 4.929750 5.305847 5.157857 5.242500 4.269485 6.454785 6.290780 5.266408 7.533602 3.071699 1.783751 0.000000 4.563456 5.213190 7.155560 2.860519 3.588752 2.171193 3.148584 1.110834 2.152560 4.171751 4.687493 4.370175 2.949071 4.860648 5.106087 4.798027 5.972651 4.831480 4.243710 6.184162 6.375711 6.128826 7.052298 6.844311 6.561078 2.547632 2.441149 3.086023 0.000000 4.420752 4.920132 8.153026 3.501832 3.981411 2.189909 3.405205 1.106359 2.163805 4.736738 5.401471 4.565217 2.692554 5.772421 5.236156 5.870262 6.541292 4.856489 4.078664 6.994277 6.554425 7.272248 7.804309 7.336292 6.330735 3.724940 2.571907 2.484863 1.772113 0.000000 3.222460 4.649006 4.393714 4.227005 2.728764 4.946851 2.174690 4.743625 3.440429 5.246955 2.636386 1.096491 3.893944 6.025933 5.870037 2.969104 3.352712 2.161270 3.421166 7.191856 7.059135 3.854316 4.143468 7.653959 4.951455 4.419992 6.005474 5.016344 5.236787 5.521131 0.000000 5.395272 2.551262 8.440970 4.973091 4.770398 4.206268 3.448511 2.740708 2.181211 6.459750 5.928980 3.892881 1.095548 7.413841 7.135152 6.072527 7.192372 3.430886 2.159388 8.770267 8.532749 7.405550 8.313667 9.271324 4.013998 4.949924 4.874873 4.482853 3.007855 2.515981 4.989167 0.000000 0.991425 5.783558 5.440280 3.253207 2.025789 3.598123 2.395767 4.051170 3.359646 3.922843 2.910878 2.745508 4.288449 5.142301 3.927135 4.149313 3.221190 3.844793 4.496601 6.116354 5.131961 5.233313 4.562354 6.117113 6.470345 4.096330 4.615156 3.113828 4.943538 4.620992 2.766407 5.196454 0.000000 4.668217 8.742569 4.533099 2.739529 3.743954 3.953625 4.862577 4.851020 5.336943 2.177230 3.493196 5.898917 6.644280 1.097506 3.432991 3.528776 3.997426 7.115579 7.434852 2.174680 3.910969 4.066539 4.465982 3.438643 9.729712 2.299888 3.903296 4.692033 4.619662 5.825162 5.946433 7.237999 5.550855 0.000000 2.491998 8.263792 6.382731 2.785526 3.236735 2.930844 4.432086 4.371317 4.843966 2.176296 4.098095 5.515147 6.147300 3.429304 1.093673 5.335150 4.145407 6.700315 6.966675 3.917512 2.175469 6.319193 5.396268 3.442952 9.276602 3.833458 3.192719 2.381423 5.076256 4.848812 5.650714 6.725034 3.333168 4.338055 0.000000 4.222130 5.907408 3.425214 3.278193 2.801942 4.417375 2.842045 4.290979 3.665142 4.203330 2.192254 3.122054 4.496592 4.325697 5.430424 1.095742 3.426879 4.086028 4.684894 5.595972 6.486608 2.174382 3.853652 6.564840 6.574112 2.660929 5.111584 5.110352 4.126108 5.360443 3.134140 5.356269 4.517014 3.729143 5.745891 0.000000 2.402056 8.016495 3.433701 3.643856 2.777833 4.827426 4.048719 5.728285 5.302156 3.389831 2.172404 4.343752 6.463468 3.995167 3.440460 3.416929 1.092970 5.715576 6.648231 4.561163 4.080014 3.854741 2.188298 4.603395 8.577844 4.266587 5.557019 4.679443 6.282188 6.587886 3.771740 7.429325 2.837089 4.470096 3.535396 4.343772 0.000000 5.177582 2.797028 6.577112 6.005091 4.717097 6.255225 3.457109 5.470763 3.947015 7.295560 4.979286 2.171065 3.452004 8.142285 7.938478 4.991420 5.828742 1.093609 2.197223 9.416213 9.238136 5.838988 6.539991 9.915713 2.596090 6.067167 7.308349 6.322375 5.901629 5.932236 2.477957 4.344655 4.509360 7.950853 7.567499 4.703226 6.204281 0.000000 6.129971 11.105146 5.604463 4.726010 5.675325 5.781571 7.035326 6.987444 7.592386 3.454891 5.290305 8.033848 8.961933 2.177427 3.919980 5.548062 5.165643 9.347835 9.760085 1.095973 3.437593 5.682489 5.327674 2.180218 12.071891 4.651876 5.505738 6.250402 6.869376 7.842019 7.913237 9.549804 7.084302 2.499595 5.013430 6.018266 5.342610 10.137965 0.000000 4.691313 10.732960 7.196880 4.750142 5.356694 5.128350 6.746706 6.657027 7.252326 3.450243 5.715329 7.761198 8.598226 3.909758 2.174399 6.848727 5.291836 9.039816 9.409452 3.435855 1.096293 7.473445 6.142255 2.179075 11.712564 5.570545 5.014884 4.757136 7.178407 7.138001 7.700948 9.163334 5.523967 5.007248 2.500833 7.444511 4.599541 9.845949 4.345877 0.000000 5.911472 7.956940 2.091171 5.270019 4.756410 6.656155 5.125032 6.759831 6.139073 5.641771 3.443450 5.029449 6.903061 5.274333 6.783806 2.184862 3.858170 5.951035 6.832961 6.146278 7.481974 1.096398 3.301649 7.208268 8.310070 4.694988 7.248708 7.286386 6.552929 7.846672 4.545205 7.796475 6.207428 4.594513 7.304662 2.514642 4.950463 6.214253 6.226152 8.438091 0.000000 4.846345 9.567566 2.089516 5.515244 4.755225 6.944329 5.860374 7.731809 7.207197 5.112938 3.438983 5.835861 8.275598 5.042795 5.416199 3.854706 2.185235 7.122438 8.252183 5.288222 5.644181 3.301575 1.096104 5.588150 9.906788 5.738985 7.579892 7.022468 8.047720 8.714982 4.983922 9.296190 5.171511 5.213288 5.823768 4.948872 2.535203 7.365163 5.628592 6.213747 4.172512 0.000000 6.150174 11.960766 6.870529 5.477188 6.301938 6.236795 7.787795 7.707466 8.362289 3.949839 6.195801 8.804357 9.771424 3.442576 3.447416 6.943149 5.730228 10.160018 10.592420 2.181813 2.183847 7.221364 6.116944 1.096002 12.937616 5.887636 5.948215 6.284816 7.904458 8.378403 8.650969 10.357071 7.085422 4.345208 4.348503 7.563121 5.407920 10.953079 2.516114 2.514408 8.002118 6.125044 0.000000 8.117063 2.048643 10.058907 8.543093 7.647413 8.236199 6.130666 6.955351 5.730793 10.019586 8.274672 5.362816 4.429646 10.926427 10.674336 8.167451 9.319009 3.962040 3.327797 12.295056 12.069155 9.116814 10.120926 12.824987 1.099686 8.492639 9.113985 8.332408 7.218316 6.911358 6.047314 4.478330 7.466176 10.655227 10.188257 7.542325 9.650635 3.689942 13.028302 12.651243 9.291789 11.003663 13.907552 0.000000 6.886194 2.134117 8.966502 7.744751 6.621964 7.582226 5.206428 6.537587 5.144732 9.126432 7.189213 4.225155 4.091761 10.106986 9.652900 7.275086 8.063072 2.876202 2.776407 11.412945 11.010135 8.198164 8.876463 11.829785 1.107308 7.860030 8.575087 7.528640 7.007976 6.617570 4.749656 4.511343 6.120045 9.954491 9.112331 6.858981 8.298691 2.392332 12.197810 11.524216 8.525332 9.671621 12.885114 1.804672 0.000000 7.288492 2.133840 8.486743 7.681134 6.658280 7.690856 5.209664 6.533072 5.147810 9.112897 7.009254 4.227210 4.093027 9.890750 9.879942 6.741375 8.024108 2.876980 2.777140 11.246431 11.234911 7.549917 8.669804 11.867918 1.107234 7.540707 8.629632 7.891937 6.729570 6.778181 4.743830 4.512681 6.680717 9.545812 9.521519 6.154297 8.485761 2.387541 11.908367 11.893283 7.659137 9.556769 12.937444 1.804664 1.809935 0.000000 0.3963805 0.1443764 0.1177550 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= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 16089 LenP2D= 50792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 279 279 279 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.33729127043 -1054.46445878353 -0.127167513105 -1054.67715266544 -0.212693881910 -1054.69256586745 -0.015413202006 -1054.70157607306 -0.009010205615 -1054.70315940429 -0.001583331229 -1054.70324969301 -0.000090288722 -1054.70326517654 -0.000015483522 -1054.70310881944 0.000156357096 -1054.70312213388 -0.000013314444 -1054.70312048823 0.000001645656 -1054.70312247839 -0.000001990163 -1054.70312250804 -0.000000029651 -1054.70312250959 -0.000000001553 -1054.70312250987 -0.000000000274 -1054.70312250987 -0.000000000005 -1054.70312250984 0.000000000031 -1054.70312251 17 1.050874622892e+03 -6.740384905899e+03 2.492408408501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. -1.19579553e+00 -1.00276453e+00 -1.67158072e-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 8 8 7 6 6 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 0.022207524 0.014193831 -0.023928313 -0.020395870 -0.023936679 0.015886705 0.004481957 0.012863720 0.001922327 0.005752090 -0.008934760 0.008616385 -0.007879613 -0.003930958 0.017849314 -0.005751772 0.004420074 0.002256352 0.006639137 0.004994368 0.005529812 0.000671779 -0.003061000 -0.001574327 -0.005873619 -0.001983468 0.004302188 -0.033981982 0.002561665 0.000669774 -0.014159960 -0.042296386 -0.019413069 0.005794978 0.000220838 0.001352740 0.000904763 -0.009722562 0.003722923 0.008670721 0.006562820 0.007274354 0.007433170 -0.007843599 -0.010559272 -0.004143292 -0.000070361 0.011007139 0.005300942 0.002456288 -0.012714386 0.017115025 0.019799981 -0.014445661 0.004527526 0.005116116 -0.002622980 0.006981572 0.007429185 0.004885966 0.004676539 -0.006831844 -0.005873984 0.001027608 0.013710648 0.013563877 0.008750918 0.017808417 -0.004049804 0.013599388 -0.000471694 -0.003407069 -0.020219094 0.003992237 -0.001563180 -0.003911662 0.006203655 0.004184808 0.005917996 -0.001451515 0.000825994 0.001371651 -0.002520435 -0.007121364 0.001371744 -0.000867580 0.008226957 -0.005574160 -0.004574822 0.002142668 0.004853044 0.003766082 -0.001186833 -0.002917062 -0.003887719 0.001822244 -0.008394694 -0.010212129 -0.003957335 -0.005376281 0.004430662 0.003088990 -0.006743905 -0.002982564 -0.000273532 -0.004205244 -0.004071246 0.003920678 -0.001831099 -0.007455992 -0.003275828 -0.006308303 0.001426148 -0.000884104 0.004117152 0.004631667 0.002689000 0.002787958 -0.004896636 -0.004109730 -0.001415579 0.003361254 0.007527440 0.003793080 0.004216520 -0.005835204 0.006861628 -0.000161655 -0.001288487 -0.003379610 -0.004588217 0.003014007 0.003302936 0.004272739 -0.007346637 0.003549975 0.008314905 -0.000851543 0.042296386 0.009251509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.72625657879 -1054.72627789683 -0.000021318031 -1054.72627737067 0.000000526154 -1054.72627820247 -0.000000831803 -1054.72627823613 -0.000000033652 -1054.72627824490 -0.000000008771 -1054.72627824553 -0.000000000633 -1054.72627824556 -0.000000000025 -1054.72627824566 -0.000000000101 -1054.72627825 9 1.049390290519e+03 -6.688162477277e+03 2.467328864587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V V V V V V -18.800689 -18.764636 -13.991771 -9.976371 -9.973341 -9.958124 -9.930758 -9.929033 -9.925683 -9.925032 -9.917437 -9.916460 -9.914593 -9.913192 -9.911310 -9.906686 -9.905884 -9.905486 -9.905076 -9.897963 -9.897657 -9.896883 -9.896110 -9.894508 -9.891665 -0.976337 -0.934207 -0.856686 -0.795103 -0.772509 -0.749444 -0.733862 -0.700764 -0.697245 -0.685503 -0.665213 -0.662894 -0.657398 -0.629490 -0.590164 -0.566313 -0.564492 -0.558180 -0.537790 -0.534054 -0.521064 -0.498368 -0.479842 -0.470848 -0.462295 -0.450718 -0.438170 -0.425299 -0.420467 -0.415650 -0.410685 -0.404312 -0.400999 -0.394952 -0.386863 -0.384459 -0.376904 -0.374303 -0.367940 -0.362544 -0.357327 -0.352087 -0.347592 -0.339567 -0.334937 -0.321615 -0.318741 -0.310015 -0.308604 -0.299695 -0.294099 -0.285696 -0.284645 -0.278634 -0.268224 -0.243249 -0.237136 -0.233458 -0.226125 -0.216344 -0.210404 -0.199771 -0.195551 -0.057479 -0.051816 -0.042071 -0.040204 -0.029432 -0.027152 0.036219 0.047770 0.073782 0.079765 0.083242 0.085672 0.088395 0.099110 0.102431 0.107120 0.113984 0.124605 0.131743 0.135814 0.137786 0.142424 0.144446 0.151151 0.152459 0.153709 0.154879 0.159776 0.160995 0.161497 0.171083 0.173825 0.177277 0.182976 0.190540 0.191578 0.195217 0.196877 0.212751 0.214018 0.224010 0.224560 0.228509 0.239980 0.247869 0.251708 0.256304 0.257651 0.263664 0.273145 0.278483 0.279089 0.283435 0.288239 0.290489 0.294754 0.302995 0.309753 0.313392 0.318417 0.324795 0.326943 0.330370 0.335713 0.344494 0.345698 0.352767 0.361782 0.365278 0.370506 0.372188 0.376797 0.379757 0.385375 0.387560 0.396756 0.398284 0.406930 0.408384 0.413843 0.415120 0.420422 0.427202 0.429256 0.433395 0.437433 0.438962 0.444426 0.458255 0.465767 0.471195 0.483191 0.486516 0.491171 0.494688 0.513279 0.519569 0.530071 0.537532 0.545523 0.553022 0.557514 0.576614 0.586138 0.588118 0.604170 0.606587 0.615045 0.623520 0.627818 0.629923 0.636200 0.642952 0.657528 0.667078 0.676258 0.685195 0.688079 0.702081 0.713033 0.720157 0.734971 0.750664 0.756922 0.784829 0.787457 0.809691 0.813046 0.824391 0.848021 0.854784 0.864651 0.881521 0.900203 0.913129 0.924028 0.933029 0.943024 0.950868 0.955130 0.964791 0.974067 0.997797 1.008084 1.020523 1.026481 1.029517 1.043049 1.046267 1.063434 1.072616 1.081181 1.103250 1.109328 1.114441 1.117815 1.145306 1.154736 1.171065 1.179702 1.185139 1.207481 1.224393 1.239747 1.266288 1.286371 1.308319 1.340014 1.355726 1.355844 1.378611 1.420248 1.474695 1.482000 1.502899 1.530196 1.558517 1.785150 1.812856 22.286570 22.382776 22.421156 22.505305 22.524063 22.536083 22.560815 22.569725 22.578993 22.593179 22.614458 22.657473 22.682878 22.694208 22.699019 22.714321 22.725347 22.738069 22.740814 22.756213 22.796266 22.801905 31.519418 41.552193 41.577223 29.116431 29.117196 22.046769 15.958655 15.956544 15.958288 15.955420 15.955436 15.953528 15.954304 15.952490 15.953970 15.954086 15.956143 15.953334 15.952778 15.954579 15.953384 15.956379 15.955637 15.956086 15.955695 15.954624 15.956701 15.954119 2.540345 2.458058 1.828527 1.538670 1.484300 1.608160 1.526601 1.627545 1.626458 1.665470 1.591998 1.608888 1.642366 1.662675 1.570816 1.558972 1.467582 1.518239 1.440489 1.513538 1.567960 1.502173 1.221234 1.437294 1.234003 1.251480 1.277968 1.432144 1.163423 1.341306 1.273893 1.237169 1.288992 1.332316 1.335434 1.411008 1.209978 1.371794 1.293906 1.250952 1.318908 1.365515 1.124663 1.359163 1.204168 1.491568 1.394374 1.300156 1.335111 1.424442 1.602865 1.464200 1.736692 1.560831 1.757616 1.432919 1.647695 1.461606 1.428758 1.143149 1.318533 1.753268 1.862245 1.614455 1.414606 1.546143 1.590441 1.419386 1.430756 1.898459 1.509672 1.761050 1.685971 1.218524 1.248536 1.190798 1.323386 1.623232 1.219863 1.245178 1.238119 1.561901 1.190031 1.403590 1.468386 1.270585 1.412307 1.267768 1.519470 1.360254 1.330267 1.292337 1.256055 1.350073 1.488884 1.308481 1.495536 1.350225 1.562926 1.403538 1.481502 1.189196 1.818878 1.143866 1.210728 1.322245 1.447317 1.501977 1.281813 1.326585 1.638263 1.377245 1.541527 1.327425 1.461424 1.624129 1.413654 1.464895 1.570988 1.434084 1.409504 1.667493 1.876111 1.500531 1.833245 1.806027 1.826216 1.515053 1.664947 1.707617 1.678816 1.718823 1.886073 1.746769 1.971763 1.897896 1.882858 1.600193 1.759817 1.982672 1.833154 1.822678 1.980620 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13236 0.85938 0.94247 0.93759 1.15160 1.29826 0.98144 0.38205 0.51034 0.26917 1.13233 0.85936 0.94559 0.90133 0.97959 1.17797 1.27145 0.18316 0.36439 0.44754 1.15981 0.83031 0.89507 0.74246 0.89062 1.11630 0.90142 0.18744 0.28520 -0.00484 1.17430 0.81391 0.71914 0.65674 0.87055 0.86654 0.89219 0.04099 0.08072 0.16183 1.17448 0.81356 0.72692 0.68728 0.89277 0.88034 0.72998 0.02451 0.06442 -0.01033 1.17427 0.81416 0.72084 0.65797 0.86702 0.86989 0.93023 0.09328 0.13077 0.22465 1.17431 0.81375 0.73997 0.47102 0.88513 0.89181 0.83219 -0.08242 -0.08263 0.18785 1.17424 0.81414 0.72061 0.67346 0.88095 0.89464 0.90578 0.13184 0.19508 0.19349 1.17440 0.81378 0.75386 0.43208 0.92108 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0.15938 1.17443 0.81415 0.76638 0.50688 0.79702 0.90479 0.87914 0.18160 0.18250 0.14781 1.17444 0.81415 0.76708 0.50651 0.82939 0.89000 0.85893 0.20602 0.17054 0.12756 1.17442 0.81416 0.75455 0.53767 0.93500 0.79760 0.86982 0.13782 0.17628 0.04899 1.17435 0.81431 0.74856 0.68770 0.85444 0.84742 0.93317 0.16411 0.13744 0.17425 0.51650 0.25434 0.51334 0.25815 0.51198 0.24890 0.51053 0.26348 0.51305 0.25219 0.51490 0.22072 0.51189 0.22633 0.48455 0.16347 0.51684 0.25617 0.51445 0.23304 0.51372 0.23821 0.50914 0.21433 0.51526 0.23811 0.51639 0.26057 0.51668 0.26224 0.51684 0.24711 0.51683 0.24599 0.51624 0.25866 0.51279 0.23994 0.51174 0.26632 0.51171 0.26529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C 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 -0.464667 -0.262711 -0.003787 -0.276912 0.016055 -0.483076 0.169005 -0.584245 0.327989 0.487166 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AuxInfo=1/0/N:25,24,20,21,14,15,8,18,6,12,16,17,22,23,13,10,9,11,19,4,7,5,3,1,2/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2/rA:46OON2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s2s13s18;s14;s15;s3s16;s3s17;s20s21;s2;s4;s6;s6;s8;s8;s12;s13;s1;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000021267 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,24,20,21,14,15,8,18,6,12,16,17,22,23,13,10,9,11,19,4,7,5,3,1,2/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2/rA:46OON2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s2s13s18;s14;s15;s3s16;s3s17;s20s21;s2;s4;s6;s6;s8;s8;s12;s13;s1;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6898.inp" -scrdir="/scratch/" chk=000021267-Freq.chk nprocshared=4 mem=3GB #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 000021267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 14 12 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000169 0.000046 0.035483 0.011891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.377882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.7171252615 292 684 292 88 88 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 46 46 46 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 0 310.2408999999998 AuxInfo=1/0/N:25,24,20,21,14,15,8,18,6,12,16,17,22,23,13,10,9,11,19,4,7,5,3,1,2/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2/rA:46OON2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s2s13s18;s14;s15;s3s16;s3s17;s20s21;s2;s4;s6;s6;s8;s8;s12;s13;s1;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.318632 0.000000 5.111594 8.652361 0.000000 2.449415 6.554017 5.099185 0.000000 1.494831 5.777007 4.404459 1.573516 0.000000 2.977444 6.195217 6.600986 1.547943 2.545540 0.000000 2.449884 4.243267 5.220117 2.574060 1.537251 2.908778 0.000000 3.744675 4.909933 7.082474 2.537636 3.040943 1.540514 2.573417 0.000000 3.371464 3.697030 6.486313 2.928660 2.595011 2.553015 1.427287 1.524194 0.000000 2.945853 8.046409 5.075222 1.527875 2.596156 2.562165 3.946367 3.901462 4.430239 0.000000 2.476848 6.565620 2.867332 2.533352 1.538170 3.893667 2.560593 4.380840 3.821744 3.032806 0.000000 3.182293 3.751383 5.145304 3.878413 2.547239 4.315752 1.417972 3.858871 2.447159 5.126800 2.975378 0.000000 4.538151 2.381246 7.448317 4.334101 3.874419 3.838939 2.448820 2.533572 1.410253 5.840199 4.958261 2.797601 0.000000 4.187818 8.977188 4.810045 2.549121 3.596097 3.694180 4.911932 4.874054 5.426090 1.418305 3.521308 6.005489 6.807357 0.000000 2.970237 8.719201 5.880794 2.577600 3.312738 3.109235 4.680211 4.608654 5.159319 1.420215 3.877741 5.801248 6.539138 2.437167 0.000000 3.806111 6.555863 2.450625 3.249316 2.575334 4.603944 3.069222 4.789302 4.172776 3.869700 1.418094 3.276886 5.134861 3.964611 4.977197 0.000000 2.799663 7.703097 2.452789 3.477228 2.573967 4.843893 3.755249 5.576616 5.066842 3.417242 1.413470 3.977092 6.199993 3.786621 3.885267 2.420049 0.000000 4.415940 2.497466 6.326270 5.041196 3.862568 5.197554 2.475242 4.377273 2.853596 6.397401 4.356739 1.409742 2.450475 7.289000 7.067657 4.455100 5.359548 0.000000 4.973325 1.402020 7.392777 5.218459 4.378569 4.996685 2.845071 3.847587 2.462741 6.693225 5.185289 2.431699 1.414495 7.631370 7.380109 5.263874 6.333751 1.417263 0.000000 5.145144 10.349305 5.409201 3.858309 4.818800 4.870202 6.224679 6.169705 6.777657 2.466605 4.617379 7.272207 8.172972 1.413181 2.824036 5.105825 4.515210 8.597087 8.991575 0.000000 4.208256 10.123620 6.379776 3.872566 4.607103 4.437645 6.040056 5.958268 6.562464 2.461057 4.891927 7.101591 7.947741 2.813480 1.412121 5.925146 4.595471 8.407550 8.776460 2.441295 0.000000 4.909606 7.670850 1.368190 4.487088 3.863202 5.927099 4.427896 6.184415 5.567880 4.792324 2.442816 4.407023 6.458960 4.569664 5.840197 1.411524 2.762162 5.503638 6.444296 5.456260 6.556733 0.000000 4.209784 8.633758 1.366714 4.649949 3.862819 6.109826 4.909445 6.789997 6.240364 4.451961 2.439666 4.928392 7.301803 4.424838 4.983581 2.758988 1.413683 6.228994 7.310117 4.933568 5.438944 2.324472 0.000000 5.158724 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8.440970 4.973091 4.770397 4.206269 3.448511 2.740709 2.181211 6.459751 5.928980 3.892881 1.095548 7.413841 7.135152 6.072527 7.192372 3.430886 2.159388 8.770267 8.532750 7.405550 8.313667 9.271325 4.013997 4.949924 4.874873 4.482854 3.007855 2.515981 4.989167 0.000000 0.991426 5.783558 5.440280 3.253208 2.025790 3.598124 2.395767 4.051170 3.359646 3.922843 2.910878 2.745508 4.288449 5.142302 3.927136 4.149312 3.221190 3.844793 4.496601 6.116354 5.131962 5.233314 4.562354 6.117113 6.470344 4.096330 4.615156 3.113829 4.943538 4.620992 2.766407 5.196454 0.000000 4.668216 8.742570 4.533098 2.739529 3.743955 3.953625 4.862577 4.851020 5.336943 2.177230 3.493196 5.898917 6.644281 1.097506 3.432991 3.528776 3.997426 7.115580 7.434853 2.174680 3.910969 4.066539 4.465981 3.438642 9.729712 2.299889 3.903296 4.692033 4.619663 5.825163 5.946433 7.238000 5.550856 0.000000 2.491998 8.263791 6.382731 2.785525 3.236734 2.930844 4.432085 4.371316 4.843965 2.176295 4.098095 5.515147 6.147300 3.429303 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1.093608 2.197222 9.416212 9.238136 5.838988 6.539990 9.915713 2.596091 6.067166 7.308348 6.322374 5.901628 5.932235 2.477957 4.344655 4.509359 7.950853 7.567498 4.703225 6.204280 0.000000 6.129971 11.105147 5.604463 4.726010 5.675325 5.781571 7.035327 6.987444 7.592386 3.454891 5.290305 8.033849 8.961933 2.177427 3.919981 5.548062 5.165643 9.347835 9.760086 1.095973 3.437593 5.682489 5.327674 2.180218 12.071891 4.651877 5.505738 6.250402 6.869377 7.842020 7.913237 9.549805 7.084303 2.499595 5.013431 6.018266 5.342610 10.137965 0.000000 4.691312 10.732960 7.196880 4.750141 5.356694 5.128350 6.746706 6.657026 7.252326 3.450243 5.715329 7.761198 8.598226 3.909758 2.174399 6.848727 5.291836 9.039816 9.409452 3.435855 1.096293 7.473446 6.142255 2.179076 11.712564 5.570545 5.014884 4.757136 7.178406 7.138001 7.700948 9.163334 5.523967 5.007248 2.500833 7.444511 4.599541 9.845948 4.345878 0.000000 5.911471 7.956940 2.091172 5.270019 4.756410 6.656155 5.125031 6.759830 6.139072 5.641772 3.443450 5.029449 6.903060 5.274333 6.783805 2.184862 3.858170 5.951034 6.832961 6.146278 7.481974 1.096398 3.301649 7.208268 8.310069 4.694987 7.248707 7.286385 6.552928 7.846671 4.545205 7.796475 6.207429 4.594512 7.304661 2.514641 4.950463 6.214252 6.226152 8.438091 0.000000 4.846345 9.567566 2.089517 5.515244 4.755226 6.944329 5.860374 7.731808 7.207197 5.112938 3.438983 5.835861 8.275598 5.042795 5.416199 3.854706 2.185235 7.122438 8.252183 5.288222 5.644181 3.301575 1.096105 5.588150 9.906787 5.738984 7.579891 7.022468 8.047721 8.714982 4.983921 9.296191 5.171511 5.213288 5.823768 4.948871 2.535203 7.365162 5.628593 6.213748 4.172513 0.000000 6.150173 11.960766 6.870530 5.477187 6.301938 6.236794 7.787796 7.707465 8.362288 3.949838 6.195801 8.804357 9.771424 3.442575 3.447416 6.943149 5.730228 10.160018 10.592420 2.181813 2.183846 7.221364 6.116944 1.096002 12.937616 5.887636 5.948215 6.284815 7.904458 8.378402 8.650969 10.357071 7.085423 4.345207 4.348502 7.563121 5.407920 10.953079 2.516114 2.514409 8.002118 6.125045 0.000000 8.117063 2.048643 10.058907 8.543093 7.647412 8.236199 6.130665 6.955351 5.730793 10.019586 8.274672 5.362815 4.429646 10.926427 10.674335 8.167450 9.319008 3.962039 3.327796 12.295056 12.069155 9.116813 10.120925 12.824987 1.099686 8.492639 9.113985 8.332408 7.218316 6.911359 6.047314 4.478330 7.466175 10.655227 10.188256 7.542325 9.650634 3.689942 13.028302 12.651242 9.291788 11.003662 13.907551 0.000000 6.886194 2.134117 8.966502 7.744751 6.621964 7.582226 5.206428 6.537586 5.144732 9.126432 7.189213 4.225154 4.091761 10.106986 9.652899 7.275086 8.063071 2.876202 2.776407 11.412945 11.010135 8.198164 8.876462 11.829784 1.107309 7.860029 8.575087 7.528640 7.007976 6.617569 4.749656 4.511343 6.120044 9.954491 9.112330 6.858981 8.298691 2.392332 12.197810 11.524215 8.525331 9.671620 12.885114 1.804671 0.000000 7.288492 2.133840 8.486743 7.681134 6.658280 7.690856 5.209663 6.533072 5.147811 9.112897 7.009254 4.227210 4.093026 9.890751 9.879942 6.741375 8.024108 2.876979 2.777140 11.246431 11.234911 7.549917 8.669804 11.867919 1.107234 7.540706 8.629632 7.891937 6.729570 6.778181 4.743831 4.512681 6.680717 9.545813 9.521519 6.154297 8.485761 2.387541 11.908367 11.893283 7.659137 9.556769 12.937444 1.804663 1.809935 0.000000 C22H21NO2 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 0 310.2408999999998 AuxInfo=1/0/N:25,24,20,21,14,15,8,18,6,12,16,17,22,23,13,10,9,11,19,4,7,5,3,1,2/E:(3,4)(5,6)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.2/rA:46OON2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s5;s7;s9;s10;s10;s11;s11;s12;s2s13s18;s14;s15;s3s16;s3s17;s20s21;s2;s4;s6;s6;s8;s8;s12;s13;s1;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3963805 0.1443764 0.1177550 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= 18528 NPrTT= 94983 LenC2= 16089 LenP2D= 50792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 277 278 279 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.39015513097 -1054.49796198386 -0.107806852890 -1054.69492746419 -0.196965480330 -1054.71469600883 -0.019768544637 -1054.72453801054 -0.009842001705 -1054.72601194142 -0.001473930886 -1054.72610877707 -0.000096835651 -1054.72612883151 -0.000020054435 -1054.72624934770 -0.000120516191 -1054.72626089059 -0.000011542892 -1054.72625888210 0.000002008493 -1054.72626126737 -0.000002385274 -1054.72626133357 -0.000000066197 -1054.72626133541 -0.000000001844 -1054.72626133571 -0.000000000300 -1054.72626133577 -0.000000000056 -1054.72626133574 0.000000000029 -1054.72626134 17 1.049390482694e+03 -6.688162924414e+03 2.467329055122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652428 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.37D+02 8.69D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.33D+02 1.52D+00. 138 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 6.15D-01 7.13D-02. 138 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 5.04D-04 2.06D-03. 101 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 9.56D-08 2.69D-05. 10 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 7.14D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.11D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 666 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.244 -8.362 219.704 -12.955 -4.697 183.017 534.191 -35.005 410.360 -46.641 -19.775 390.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9994S 2017-04-26T13:49:08.000+02:00 -18.80069 -18.76463 -13.99177 -9.97637 -9.97334 -9.95812 -9.93076 -9.92904 -9.92569 -9.92503 -9.91743 -9.91646 -9.91459 -9.91319 -9.91132 -9.90668 -9.90588 -9.90549 -9.90507 -9.89796 -9.89765 -9.89688 -9.89610 -9.89450 -9.89166 -0.97633 -0.93420 -0.85669 -0.79510 -0.77251 -0.74944 -0.73386 -0.70076 -0.69724 -0.68551 -0.66521 -0.66289 -0.65740 -0.62949 -0.59016 -0.56632 -0.56449 -0.55818 -0.53779 -0.53405 -0.52106 -0.49836 -0.47984 -0.47084 -0.46229 -0.45072 -0.43817 -0.42530 -0.42047 -0.41565 -0.41068 -0.40431 -0.40100 -0.39495 -0.38686 -0.38446 -0.37691 -0.37430 -0.36794 -0.36254 -0.35733 -0.35209 -0.34760 -0.33957 -0.33494 -0.32161 -0.31874 -0.31001 -0.30860 -0.29970 -0.29410 -0.28569 -0.28464 -0.27863 -0.26822 -0.24326 -0.23714 -0.23346 -0.22612 -0.21635 -0.21041 -0.19977 -0.19555 -0.05749 -0.05182 -0.04207 -0.04020 -0.02943 -0.02715 0.03622 0.04777 0.07379 0.07976 0.08324 0.08567 0.08841 0.09911 0.10244 0.10713 0.11399 0.12461 0.13175 0.13582 0.13779 0.14242 0.14445 0.15114 0.15246 0.15371 0.15489 0.15978 0.16100 0.16150 0.17109 0.17383 0.17728 0.18298 0.19054 0.19158 0.19521 0.19688 0.21276 0.21403 0.22400 0.22457 0.22850 0.23998 0.24788 0.25173 0.25632 0.25765 0.26367 0.27314 0.27848 0.27910 0.28344 0.28824 0.29048 0.29477 0.30299 0.30977 0.31340 0.31842 0.32478 0.32696 0.33038 0.33572 0.34451 0.34570 0.35276 0.36182 0.36529 0.37050 0.37220 0.37681 0.37976 0.38539 0.38757 0.39676 0.39829 0.40694 0.40840 0.41385 0.41512 0.42044 0.42722 0.42925 0.43339 0.43745 0.43897 0.44446 0.45824 0.46575 0.47120 0.48317 0.48652 0.49120 0.49469 0.51327 0.51958 0.53008 0.53753 0.54553 0.55302 0.55753 0.57663 0.58616 0.58812 0.60418 0.60660 0.61505 0.62354 0.62782 0.62993 0.63620 0.64295 0.65752 0.66707 0.67624 0.68518 0.68807 0.70206 0.71304 0.72017 0.73499 0.75067 0.75695 0.78483 0.78745 0.80970 0.81306 0.82439 0.84802 0.85480 0.86466 0.88152 0.90020 0.91314 0.92403 0.93303 0.94303 0.95087 0.95512 0.96479 0.97407 0.99780 1.00809 1.02052 1.02647 1.02951 1.04305 1.04626 1.06343 1.07262 1.08118 1.10325 1.10932 1.11445 1.11781 1.14531 1.15474 1.17108 1.17970 1.18513 1.20748 1.22440 1.23975 1.26630 1.28638 1.30833 1.34003 1.35573 1.35585 1.37861 1.42025 1.47471 1.48200 1.50291 1.53021 1.55853 1.78516 1.81285 22.28657 22.38278 22.42115 22.50531 22.52406 22.53609 22.56082 22.56973 22.57900 22.59318 22.61446 22.65748 22.68287 22.69421 22.69902 22.71433 22.72535 22.73807 22.74081 22.75622 22.79627 22.80191 31.51941 41.55220 41.57723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C 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 -0.464683 -0.262692 -0.003779 -0.276958 0.016186 -0.483223 0.169092 -0.584127 0.328065 0.487198 0.403147 -0.369406 -0.549782 -0.446784 -0.357262 -0.339276 -0.341080 -0.399180 0.321224 -0.228289 -0.258028 -0.354707 -0.344609 -0.246291 -0.535784 0.229171 0.228510 0.239140 0.225954 0.234733 0.264408 0.261794 0.351991 0.226942 0.252478 0.248092 0.276459 0.246664 0.223045 0.221081 0.236054 0.237185 0.225093 0.247274 0.221952 0.223010 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 N C C C C C C C C C C C C C C C C C C C C C C -0.112692 -0.262692 -0.003779 -0.047787 0.016186 -0.015574 0.169092 -0.123440 0.328065 0.487198 0.403147 -0.104997 -0.287988 -0.219842 -0.104785 -0.091184 -0.064621 -0.152517 0.321224 -0.005244 -0.036948 -0.118653 -0.107424 -0.021198 0.156451 0.00000 1.53972007e+00 -5.02950965e-01 2.45197161e-01 3.26243769e+02 -8.36213225e+00 2.19703949e+02 -1.29554205e+01 -4.69711052e+00 1.83017426e+02 -4.0532 -0.0005 -0.0001 0.0004 8.0528 10.0867 28.8285 42.0789 44.2644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8177 42.0777 44.2617 53.8499 68.0295 75.5767 90.7052 146.5546 150.6047 173.8794 193.8520 203.1702 217.1007 223.4206 234.2871 261.2023 264.5641 267.0963 282.4642 320.4152 368.6243 370.9842 374.2479 405.4474 416.8817 440.2664 488.9808 494.5183 526.4767 536.8428 565.9429 582.5512 598.9195 615.3353 630.8081 643.2414 661.8634 695.1055 705.7515 711.1187 743.0935 754.1911 775.0291 799.1006 813.6310 827.6486 852.4892 853.1096 875.1759 889.1496 896.5647 917.2904 919.0824 943.7394 949.4261 954.1413 961.0737 971.1004 975.1720 986.8898 990.8387 993.8147 1000.9633 1014.2908 1029.1189 1052.5824 1062.4892 1076.5105 1085.6627 1093.6453 1113.6597 1119.6700 1146.1423 1168.1220 1171.8362 1173.2694 1186.6487 1192.2437 1204.3604 1211.3381 1219.9494 1228.3702 1247.0208 1271.2893 1277.5881 1288.6874 1296.9098 1313.2259 1324.6176 1331.8352 1339.8146 1358.9687 1376.9522 1384.9240 1398.6513 1426.5729 1439.2288 1442.3116 1453.9286 1461.3121 1463.2044 1467.4491 1473.6436 1483.3221 1491.5711 1551.2600 1574.4547 1582.8899 1591.2018 1613.3419 1620.8283 2957.2401 2961.5821 2974.6337 3004.8574 3028.3333 3050.6279 3068.2387 3112.8279 3121.9942 3123.2087 3126.1246 3127.5421 3131.3153 3137.6334 3143.4970 3147.0532 3156.1247 3167.1248 3171.9986 3179.0911 3551.8865 4.4620 4.7275 5.0661 3.8274 4.0630 4.6825 3.4443 4.1182 3.5564 3.5398 1.7249 2.2374 3.0578 2.2102 2.6218 4.2999 3.0256 3.1390 3.2937 4.1449 5.7406 4.0447 2.5374 2.8327 3.4897 3.5060 4.4103 4.5463 3.5171 4.4263 3.3382 4.1007 4.1123 5.7295 4.4222 4.2106 6.9959 4.9139 1.7203 4.5296 3.9645 3.6853 2.0294 2.5122 1.4320 1.5798 1.7074 1.9277 2.8377 1.7020 1.2654 1.5210 2.3672 3.2126 3.7548 1.4224 6.4613 1.4694 1.3984 1.4666 2.5650 1.8870 3.8902 2.6276 2.1870 2.2715 2.0936 1.9602 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