Gaussian 09 GINC-KIMIK2069 CBGUSER 000221304 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:16,20,19,15,14,12,10,8,7,6,9,13,11,18,17,5,4,3,2,1/CRV:14.3,15.3,17.1,18.1/rA:50OOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s1s5;s10;s2s9;s12;s14;s15;s1s3;s2s4;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23105.inp" -scrdir="/scratch/" chk=000221304.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000221304 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 11 17 13 18 17 18 6 9 11 21 7 22 23 8 24 25 10 26 27 13 28 29 12 30 31 32 33 14 34 35 36 37 15 38 39 16 40 41 42 43 44 19 20 45 46 47 48 49 50 1.4624 1.38 1.4609 1.3769 1.2074 1.2084 1.5415 1.5377 1.5365 1.1228 1.5336 1.109 1.1094 1.5353 1.1074 1.1064 1.5346 1.1073 1.1073 1.5255 1.1113 1.1076 1.5347 1.1071 1.1071 1.1052 1.1034 1.5344 1.1071 1.1072 1.1029 1.1081 1.5353 1.1069 1.1069 1.5271 1.1076 1.1076 1.0959 1.0959 1.0957 1.4885 1.4895 1.1015 1.1019 1.1017 1.1013 1.1012 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 11 13 6 6 6 9 9 11 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 10 10 26 5 5 5 13 13 28 8 8 8 12 12 30 1 1 1 5 5 32 10 10 10 14 14 34 2 2 2 9 9 36 12 12 12 15 15 38 14 14 14 16 16 40 15 15 15 42 42 43 1 1 3 2 2 4 17 17 17 45 45 46 18 18 18 48 48 49 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 9 11 21 11 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 5 32 33 32 33 33 14 34 35 34 35 35 9 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 42 43 44 43 44 44 3 19 19 4 20 20 45 46 47 46 47 47 48 49 50 49 50 50 118.0822 118.2467 111.3492 110.4095 107.1704 111.9989 108.2595 107.4296 114.2343 108.7971 108.9761 109.5352 109.7036 105.2001 111.1722 110.0034 110.2772 109.7175 109.6518 105.8819 111.4069 109.9165 109.9334 109.8377 109.8521 105.7392 111.6426 109.8131 110.8215 109.2624 109.678 105.4275 111.4052 109.9202 109.9073 109.8199 109.8235 105.8128 109.1792 108.8939 101.597 112.3428 113.6527 110.5523 111.4351 109.8744 109.8749 109.8658 109.8655 105.7696 109.2956 108.8909 101.3674 112.7143 113.1541 110.7477 111.4804 109.9718 109.9714 109.7695 109.7683 105.7187 111.7176 109.8594 109.8603 109.705 109.7059 105.8222 111.6145 111.6158 111.1783 107.3764 107.4121 107.4144 121.8752 108.8111 129.3128 122.1342 108.8669 128.9981 112.6246 110.6672 110.7398 107.7897 107.8237 106.9679 110.6845 110.701 112.4521 107.0887 107.8531 107.8504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 18 18 18 13 13 9 9 9 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 9 9 9 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 10 10 10 34 34 34 35 35 35 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 1 1 1 3 3 3 2 2 2 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 17 17 13 13 13 18 18 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 32 33 3 19 9 36 37 4 20 7 22 23 7 22 23 7 22 23 13 28 29 13 28 29 13 28 29 1 32 33 1 32 33 1 32 33 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 2 36 37 2 36 37 2 36 37 14 34 35 14 34 35 14 34 35 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 89.0463 -33.9412 -150.6223 0.699 -179.6019 78.1608 -45.3583 -162.1475 0.3531 -179.9353 63.7941 -58.9287 -173.1285 -61.275 176.0022 61.8025 -177.985 59.2922 -54.9075 169.278 47.9321 -68.1416 -66.546 172.1081 56.0344 51.7143 -69.6316 174.2948 -158.0275 -37.1213 89.3471 77.2738 -161.82 -35.3516 -41.4785 79.4277 -154.1039 -179.2423 -57.5046 58.9163 -56.9218 64.8158 -178.7633 58.0753 179.8129 -63.7662 -179.9488 58.0638 -57.9316 58.1471 -63.8403 -179.8357 -57.7441 -179.7315 64.2732 -179.9829 58.0507 -58.0209 -57.9499 -179.9163 64.0121 57.9528 -64.0135 179.9148 169.8124 -68.9602 57.6737 -68.5228 52.7046 179.3384 46.5801 167.8075 -65.5587 -179.9891 57.9979 -57.9762 -57.9648 -179.9778 64.0482 58.0004 -64.0126 -179.9867 -179.9973 -58.0087 58.016 -57.9793 64.0093 -179.966 57.9843 179.9729 -64.0024 -179.9922 -58.0034 58.0172 57.9024 179.8912 -64.0882 -57.8882 64.1006 -179.8788 60.078 -60.09 179.9922 -61.9995 177.8325 57.9146 -177.8426 61.9894 -57.9284 -2.6491 -123.3777 118.1745 177.0206 56.292 -62.1558 -120.8193 120.5963 -0.1156 58.8664 -59.718 179.5701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 300 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= 16290 NPrTT= 80710 LenC2= 12622 LenP2D= 38128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.34D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00276 0.00299 0.00302 0.00307 0.00310 0.00314 0.00322 0.00345 0.00407 0.00544 0.00611 0.00841 0.00906 0.00915 0.01328 0.01972 0.02008 0.03257 0.03346 0.03403 0.03408 0.03414 0.03440 0.03480 0.03532 0.03581 0.04216 0.04701 0.04719 0.04767 0.04769 0.04771 0.04786 0.04800 0.04816 0.04873 0.04989 0.05200 0.05388 0.05483 0.05526 0.05571 0.05638 0.07279 0.07369 0.07664 0.07687 0.08271 0.08403 0.08419 0.08430 0.08444 0.08445 0.08511 0.08838 0.11605 0.11701 0.12162 0.12250 0.12254 0.12277 0.12286 0.12291 0.12423 0.12649 0.13696 0.13903 0.15941 0.15994 0.16000 0.16000 0.16004 0.16013 0.16028 0.16114 0.16531 0.17428 0.18180 0.21623 0.21708 0.21901 0.21905 0.21910 0.21911 0.22084 0.22129 0.22768 0.24113 0.24999 0.25003 0.25177 0.25286 0.26164 0.26457 0.28540 0.28824 0.28948 0.28955 0.28998 0.29011 0.29086 0.29573 0.29646 0.30595 0.30983 0.31407 0.32492 0.32670 0.32719 0.32852 0.32854 0.32862 0.32883 0.32890 0.32897 0.32905 0.32908 0.32913 0.32924 0.32935 0.32977 0.33036 0.33114 0.33271 0.33322 0.33418 0.33472 0.33495 0.33512 0.33534 0.33554 0.33567 0.33647 0.33910 0.34142 0.34156 0.34564 0.36341 0.37103 0.48443 0.49567 0.90150 1.00958 RFO step: Lambda=-2.35897557D-07. 1 2 3 0.00135882 0.00000176 0.00000000 0.00000152 0.00000007 0.00000007 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 A85 A86 A87 A88 A89 A90 A91 A92 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 2.83037 2.65030 2.82988 2.64256 2.36599 2.36868 2.94361 2.93522 2.91904 2.09745 2.92464 2.09535 2.09623 2.92058 2.09483 2.09668 2.92012 2.09810 2.09809 2.90343 2.09157 2.09171 2.92055 2.09831 2.09807 2.08802 2.08332 2.92037 2.09813 2.09816 2.08911 2.07689 2.92133 2.09823 2.09832 2.91805 2.09630 2.09618 2.09111 2.09101 2.08941 2.86000 2.86140 2.07750 2.08536 2.08691 2.08597 2.08631 2.07736 2.02769 2.03330 1.94657 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2.03311 1.94652 1.91545 1.85752 1.97672 1.89434 1.86757 2.02188 1.88789 1.89309 1.89882 1.90006 1.85511 1.95986 1.91986 1.92222 1.90201 1.89786 1.85908 1.97940 1.90589 1.90617 1.90780 1.90685 1.85351 1.98243 1.89467 1.92132 1.88732 1.90066 1.87415 1.97666 1.90756 1.90794 1.90587 1.90765 1.85416 1.95434 1.88610 1.80645 1.92628 1.95930 1.92712 1.97918 1.90690 1.90634 1.90706 1.90644 1.85372 1.92286 1.89539 1.81622 1.93493 1.96369 1.92632 1.97788 1.90853 1.90834 1.90602 1.90513 1.85383 1.97208 1.90481 1.90507 1.91200 1.91196 1.85418 1.93679 1.93656 1.94716 1.87791 1.88128 1.88136 2.14933 1.93649 2.19736 2.15272 1.93616 2.19428 1.94602 1.90819 1.90836 1.91718 1.91250 1.87000 1.90841 1.90900 1.94336 1.87048 1.91600 1.91513 1.53698 -0.58817 -2.63209 0.01506 -3.12969 1.49680 -0.62546 -2.67751 0.01308 -3.13484 1.09704 -1.03912 -3.04427 -1.10804 3.03898 1.03384 -3.12308 1.02394 -0.98121 2.89936 0.79939 -1.24742 -1.21276 2.97047 0.92366 0.85851 -1.24145 2.99493 -2.83489 -0.73296 1.42501 1.26044 -2.92082 -0.76285 -0.82624 1.27569 -2.84952 3.12080 -1.04095 1.00300 -1.03202 1.08941 3.13337 0.98260 3.10404 -1.13520 3.13764 1.00552 -1.01442 1.00604 -1.12609 3.13716 -1.01384 3.13722 1.11727 3.12770 0.99870 -1.02393 -1.02441 3.12977 1.10714 0.99696 -1.13204 3.12852 -3.13888 -1.04030 1.12631 -1.03477 1.06381 -3.05277 0.99651 3.09509 -1.02149 3.14137 1.00960 -1.01125 -1.01187 3.13954 1.11870 1.00965 -1.12212 3.14022 3.13543 -1.01702 1.00599 -1.01607 1.11467 3.13767 1.00492 3.13566 -1.12452 -3.14007 -1.00831 1.01123 1.01098 -3.14044 -1.12091 -1.00883 1.12293 -3.14072 1.04441 -1.04247 -3.14059 -1.08332 3.11299 1.01487 -3.11075 1.08556 -1.01257 -0.06661 -2.18996 2.05097 3.07173 0.94837 -1.09388 -2.13280 2.10706 -0.01252 1.00228 -1.04104 3.12256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000022 0.006491 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.006698e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 11 17 13 18 17 18 6 9 11 21 7 22 23 8 24 25 10 26 27 13 28 29 12 30 31 32 33 14 34 35 36 37 15 38 39 16 40 41 42 43 44 19 20 45 46 47 48 49 50 1.4978 1.4025 1.4975 1.3984 1.252 1.2535 1.5577 1.5533 1.5447 1.1099 1.5477 1.1088 1.1093 1.5455 1.1085 1.1095 1.5453 1.1103 1.1103 1.5364 1.1068 1.1069 1.5455 1.1104 1.1103 1.1049 1.1024 1.5454 1.1103 1.1103 1.1055 1.099 1.5459 1.1103 1.1104 1.5442 1.1093 1.1093 1.1066 1.1065 1.1057 1.5134 1.5142 1.0994 1.1035 1.1043 1.1038 1.104 1.0993 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 11 13 6 6 6 9 9 11 5 5 5 7 7 22 6 6 6 8 8 24 7 7 7 10 10 26 5 5 5 13 13 28 8 8 8 12 12 30 1 1 1 5 5 32 10 10 10 14 14 34 2 2 2 9 9 36 12 12 12 15 15 38 14 14 14 16 16 40 15 15 15 42 42 43 1 1 3 2 2 4 17 17 17 45 45 46 18 18 18 48 48 49 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 9 11 21 11 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 5 32 33 32 33 33 14 34 35 34 35 35 9 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 42 43 44 43 44 44 3 19 19 4 20 20 45 46 47 46 47 47 48 49 50 49 50 50 116.1784 116.4998 111.5302 109.7434 106.4316 113.2473 108.541 107.0094 115.8368 108.1688 108.4671 108.7977 108.8695 106.2892 112.2929 109.997 110.1333 108.9785 108.7443 106.5154 113.4167 109.1969 109.2143 109.308 109.2538 106.1977 113.5934 108.5591 110.0885 108.132 108.8989 107.3672 113.2539 109.297 109.3166 109.1988 109.2998 106.2341 111.9874 108.0625 103.493 110.3711 112.2591 110.4115 113.4035 109.2557 109.2245 109.2666 109.2295 106.2094 110.1764 108.5971 104.0553 110.8593 112.5135 110.3737 113.3257 109.3509 109.3406 109.2065 109.1553 106.2153 112.9939 109.1379 109.152 109.5486 109.5476 106.2351 110.9706 110.9574 111.5656 107.5967 107.7875 107.792 123.1481 110.9496 125.9021 123.3434 110.9288 125.727 111.5037 109.3376 109.3532 109.8258 109.5815 107.1363 109.3462 109.39 111.3523 107.1656 109.7653 109.726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 17 17 17 11 11 18 18 18 13 13 9 9 9 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 9 9 9 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 10 10 10 34 34 34 35 35 35 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 1 1 1 3 3 3 2 2 2 4 4 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 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 11 11 11 17 17 13 13 13 18 18 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 5 32 33 3 19 9 36 37 4 20 7 22 23 7 22 23 7 22 23 13 28 29 13 28 29 13 28 29 1 32 33 1 32 33 1 32 33 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 2 36 37 2 36 37 2 36 37 14 34 35 14 34 35 14 34 35 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 87.9098 -33.8624 -150.9597 0.8476 -179.3138 85.8243 -35.7697 -153.344 0.7237 -179.5855 62.8461 -59.5461 -174.433 -63.4816 174.1262 59.2393 -178.9416 58.6663 -56.2207 166.1754 45.8533 -71.4082 -69.4422 170.2357 52.9741 49.2356 -71.0865 171.652 -162.3732 -41.9348 81.7045 72.2785 -167.2831 -43.6438 -47.2808 73.1575 -163.2031 178.8172 -59.6335 57.4708 -59.1242 62.4251 179.5295 56.3088 177.8581 -65.0376 179.7659 57.6029 -58.1282 57.6361 -64.5268 179.7421 -58.0953 179.7417 64.0107 179.2137 57.2294 -58.6579 -58.6851 179.3306 63.4433 57.1297 -64.8546 179.2581 -179.8532 -59.614 64.5274 -59.2902 60.9491 -174.9095 57.0755 177.3148 -58.5438 179.9879 57.8443 -57.939 -57.9729 179.8835 64.1002 57.8502 -64.2934 179.9233 179.6467 -58.2708 57.6376 -58.2158 63.8667 179.7751 57.5764 179.6589 -64.4327 -179.9115 -57.7702 57.9384 57.9256 -179.9332 -64.2246 -57.7991 64.3422 -179.9492 59.8379 -59.7326 -179.9457 -62.0729 178.3566 58.1435 -178.2339 62.1956 -58.0175 -3.6008 -125.2416 117.7434 176.2324 54.5915 -62.4235 -122.1185 120.8051 -0.6468 57.5633 -59.5131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:16,20,19,15,14,12,10,8,7,6,9,13,11,18,17,5,4,3,2,1/CRV:14.3,15.3,17.1,18.1/rA:50OOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s1s5;s10;s2s9;s12;s14;s15;s1s3;s2s4;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197878 0.000000 2.263171 6.102982 0.000000 5.585224 2.264127 6.959448 0.000000 2.444540 3.802117 3.347021 4.438246 0.000000 3.771147 4.978939 4.138739 5.256289 1.541488 0.000000 4.498704 5.377788 5.198899 5.906269 2.582420 1.533613 0.000000 5.912375 6.761875 6.261349 6.999828 3.931007 2.531758 1.535272 0.000000 3.129874 2.436045 4.612355 3.155167 1.537696 2.542940 3.113701 4.500043 0.000000 6.887845 7.506291 7.453538 7.920405 5.118041 3.897644 2.536127 1.534608 5.471735 0.000000 1.462436 4.324893 2.718982 5.540456 1.536454 2.527597 3.069259 4.473061 2.548569 5.430895 0.000000 8.281724 8.920167 8.611603 9.125159 6.434732 5.067410 3.901144 2.535654 6.849889 1.534732 6.819864 0.000000 2.939658 1.460907 4.681683 2.723894 2.534171 3.893076 4.573557 6.003040 1.525515 6.948151 3.097155 8.355832 0.000000 9.354630 9.830091 9.845966 10.170643 7.653838 6.394714 5.072099 3.900621 7.940179 2.535973 7.901363 1.534447 9.407341 0.000000 10.728759 11.238603 11.045521 11.420622 8.957871 7.604496 6.399852 5.072741 9.299316 3.902030 9.268085 2.537087 10.793203 1.535252 0.000000 11.850097 12.238733 12.294178 12.529640 10.188269 8.911546 7.606679 6.395653 10.440293 5.070556 10.402685 3.897494 11.898412 2.534590 1.527111 0.000000 1.379987 5.267364 1.207406 6.378202 3.221360 4.379222 5.345126 6.609436 4.173451 7.716438 2.437851 9.004710 3.925657 10.167509 11.461904 12.650887 0.000000 5.364767 1.376937 7.059269 1.208405 4.553719 5.518593 5.962961 7.185187 3.110414 7.951024 5.390989 9.257999 2.436029 10.185394 11.518906 12.535031 6.324302 0.000000 2.333355 5.546793 2.439379 6.746317 4.436225 5.742450 6.706604 8.032564 5.072499 9.110850 3.712129 10.439193 4.386908 11.571454 12.896732 14.057968 1.488462 6.606939 0.000000 6.530354 2.332613 8.388394 2.438096 5.876716 6.791558 7.017339 8.203604 4.374277 8.770392 6.574765 10.069567 3.711237 10.837847 12.181328 13.072083 7.570886 1.489522 7.743461 0.000000 2.525071 4.100076 2.881690 4.420113 1.122836 2.158444 3.516758 4.689721 2.169612 6.012600 2.157535 7.225261 2.699448 8.532034 9.762293 11.057002 2.860929 4.731098 3.989866 6.161034 0.000000 4.567502 5.090647 4.846492 4.879977 2.169756 1.109034 2.172416 2.748660 2.765184 4.179738 3.481329 5.170569 4.113009 6.563626 7.667826 9.027912 5.103080 5.353641 6.384988 6.649753 2.465183 0.000000 3.943503 5.899748 3.705758 6.172932 2.172362 1.109408 2.174863 2.760661 3.492401 4.188302 2.773197 5.182991 4.683930 6.573768 7.680234 9.038683 4.240417 6.488163 5.684590 7.809201 2.438635 1.762363 0.000000 4.750464 4.751545 5.837644 5.299277 2.822220 2.177213 1.107413 2.175005 2.758936 2.766224 3.428940 4.193459 4.219247 5.190407 6.581586 7.686449 5.781906 5.252843 7.023044 6.169883 3.837669 2.542244 3.094417 0.000000 4.170164 5.627105 4.941203 6.522981 2.836896 2.179949 1.106400 2.173404 3.502445 2.761586 2.722377 4.190017 4.794709 5.185734 6.577675 7.681785 5.050185 6.420634 6.407817 7.420342 3.831628 3.094020 2.541412 1.766656 0.000000 6.439867 6.828652 6.745137 6.706876 4.209212 2.763490 2.177472 1.107298 4.617118 2.175878 5.066111 2.765928 6.133643 4.193858 5.191196 6.577295 7.101613 7.043246 8.493593 8.069891 4.830777 2.515281 3.086132 2.537690 3.091632 0.000000 6.022810 7.463124 5.983035 7.707828 4.216554 2.762696 2.177683 1.107293 5.094646 2.176058 4.616017 2.766172 6.540880 4.194000 5.191389 6.577384 6.517117 7.950632 7.989759 9.060828 4.822293 3.067973 2.527271 3.093271 2.539335 1.765613 0.000000 4.128242 2.753649 5.337415 2.610698 2.181270 2.696534 3.324228 4.463406 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9.436047 11.004212 10.248599 7.391053 5.142779 5.405925 4.450630 4.779700 2.587043 3.121602 6.758480 6.793776 3.095204 2.536893 7.157246 7.195613 0.000000 8.468629 9.658535 8.586891 9.987858 6.703549 5.261269 4.247908 2.809057 7.377239 2.179754 6.981869 1.110300 8.894828 2.179736 2.807986 4.247625 9.079614 10.126513 10.574632 11.074758 7.374613 5.444245 5.110503 4.780620 4.424915 3.142542 2.573129 7.287418 7.088029 2.533676 3.095747 6.580804 6.852484 1.775873 0.000000 3.312664 2.126171 4.495371 2.442614 2.849060 4.195698 5.204473 6.560967 2.189147 7.704817 3.626606 9.056726 1.105508 10.249533 11.593078 12.804100 3.866673 2.580103 4.300985 4.037442 2.552289 4.228700 4.851208 5.007448 5.523507 6.579556 6.979863 2.508330 3.092372 7.912290 7.575501 4.530560 4.122929 9.076755 9.358856 0.000000 2.450298 2.061514 4.439503 3.757767 2.909419 4.390793 5.007093 6.525811 2.204912 7.435908 2.968828 8.915507 1.099044 9.945459 11.392226 12.478218 3.485784 3.285116 3.853278 4.432281 3.133628 4.808425 5.071220 4.754471 4.988413 6.815367 6.978604 3.092319 2.525980 7.409722 7.273823 4.030023 3.062804 9.136806 9.244036 1.809982 0.000000 9.680826 9.792602 10.457120 10.347922 7.896775 6.690790 5.293908 4.257176 7.998637 2.816554 8.233361 2.181336 9.462641 1.110334 2.179909 2.803420 10.630948 10.217101 12.023431 10.784609 8.789996 6.798674 7.014387 5.173760 5.468447 4.449319 4.786596 7.831946 7.375096 3.141384 2.589072 8.190802 7.765184 2.534875 3.096255 10.157823 9.831078 0.000000 9.359984 10.246342 9.970643 10.989318 7.877855 6.683173 5.282056 4.253882 8.253429 2.811464 7.921890 2.181240 9.709851 1.110385 2.179282 2.801638 10.218496 10.852153 11.625650 11.566459 8.771496 7.026018 6.785785 5.454246 5.154905 4.791574 4.446117 8.287460 7.640286 2.582819 3.132900 7.686740 7.441354 3.096532 2.538052 10.405010 9.924020 1.776053 0.000000 10.939634 11.932683 11.108524 12.279451 9.224451 7.801371 6.682552 5.276272 9.776822 4.249018 9.457318 2.807801 11.299908 2.178260 1.109312 2.182054 11.592351 12.363925 13.076432 13.165735 9.932445 7.925063 7.686276 7.034963 6.790495 5.465866 5.149020 9.639139 9.373237 4.438594 4.785962 9.061657 9.212068 3.134641 2.575905 11.824557 11.644599 3.093608 2.533247 0.000000 11.216837 11.547314 11.548698 11.711235 9.242443 7.809815 6.693610 5.280731 9.564608 4.253758 9.721179 2.809317 11.090092 2.178399 1.109253 2.181996 11.959014 11.812564 13.432809 12.486516 9.950741 7.726431 7.890649 6.821537 7.032785 5.170702 5.447370 9.252548 9.160079 4.786018 4.450449 9.494356 9.476854 2.583661 3.128468 11.609664 11.567187 2.533364 3.093263 1.774560 0.000000 11.965484 12.719855 12.515785 13.397627 10.473298 9.230139 7.860207 6.722423 10.807979 5.317267 10.532710 4.283812 12.268305 2.843850 2.198182 1.106566 12.806067 13.259436 14.215559 13.864971 11.345840 9.480379 9.291214 7.980281 7.770356 7.078301 6.839394 10.770104 10.172941 5.198429 5.498323 10.262766 10.037344 4.816432 4.471106 12.968918 12.502859 3.166538 2.615678 2.547772 3.108344 0.000000 12.219650 12.355213 12.909396 12.874194 10.487985 9.236196 7.868399 6.724889 10.613776 5.319832 10.770403 4.283937 12.072650 2.842805 2.197978 1.106517 13.139728 12.742126 14.544797 13.216052 11.360800 9.312892 9.461062 7.790175 7.982929 6.850584 7.067290 10.422003 9.974107 5.498520 5.205548 10.647923 10.280950 4.474564 4.812198 12.770698 12.428824 2.616488 3.162953 3.108268 2.548306 1.785832 0.000000 13.021264 13.553753 13.426918 13.958602 11.291519 9.929170 8.673532 7.360761 11.620473 6.100206 11.545533 4.781377 13.124156 3.540382 2.205009 1.105667 13.804686 13.937846 15.258641 14.534761 12.081249 10.000924 9.969392 8.793318 8.778922 7.471801 7.454671 11.430077 11.082482 6.264882 6.270343 11.267302 11.161564 4.941718 4.935783 13.741356 13.481806 3.819773 3.818668 2.531008 2.530171 1.787320 1.787332 0.000000 2.435935 5.283931 3.342264 6.519119 4.744257 6.183561 7.019458 8.442560 5.068581 9.450075 3.933235 10.856645 4.231942 11.942436 13.334493 14.457885 2.172308 6.319355 1.099366 7.452777 4.514656 6.842885 6.294137 7.216597 6.669305 8.929719 8.492842 6.005769 5.480948 9.183288 9.604382 4.384469 4.335280 11.244311 10.885772 4.167243 3.373829 12.071619 11.731861 13.351333 13.652288 14.324474 14.605735 15.430656 0.000000 3.168526 6.834492 2.777967 7.802876 5.404651 6.616935 7.548048 8.807056 6.155442 9.884848 4.464546 11.171171 5.599217 12.315171 13.614058 14.787980 2.148107 7.794261 1.103527 9.042734 5.023104 7.326887 6.418015 7.985277 7.137323 9.340228 8.627043 7.049632 6.642132 9.568786 10.229522 4.474579 5.051487 11.598788 11.019766 5.396951 4.878918 12.600010 12.063322 13.483348 13.966930 14.616738 15.065492 15.704499 1.802584 0.000000 3.120936 5.827286 2.822544 6.424523 4.870911 6.203920 7.351310 8.646217 5.419049 9.860435 4.421066 11.157593 4.639755 12.396876 13.695440 14.941175 2.148917 6.564984 1.104344 7.849071 4.245838 6.686039 6.147778 7.674599 7.190192 8.986307 8.577158 6.151113 6.122987 9.733648 10.108696 4.677187 5.173274 11.426587 11.095606 4.153362 4.136658 12.601223 12.296361 13.638430 13.915578 14.896250 15.150743 15.851950 1.800548 1.776372 0.000000 7.416860 3.146215 8.956566 2.793690 6.754734 7.709212 8.205671 9.383268 5.349017 10.141574 7.629302 11.420665 4.448772 12.327258 13.649331 14.640162 8.192724 2.149103 8.283035 1.103848 6.778697 7.403958 8.657848 7.465085 8.690164 9.143013 10.165545 5.050133 5.599873 10.521216 9.552159 8.667891 7.672835 11.234306 12.067738 4.478199 5.040970 11.851310 12.638178 14.189751 13.495799 14.942957 14.279917 15.583520 7.773425 9.363446 8.051396 0.000000 7.475859 3.138338 9.063837 2.805457 6.328677 6.989205 7.248884 8.273502 4.837737 8.887605 7.339686 10.088483 4.438945 10.910120 12.189664 13.128807 8.412086 2.149798 8.799967 1.104027 6.553526 6.603030 8.026403 6.383401 7.829647 7.962961 9.160559 4.331803 4.901059 9.351236 8.196183 8.349907 7.274287 9.846019 10.825144 4.707353 5.195080 10.358360 11.287452 12.801005 11.991912 13.483252 12.711192 14.053514 8.354205 9.890477 8.703305 1.776711 0.000000 6.762865 2.430435 8.630885 3.342188 6.199153 7.145683 7.356824 8.597706 4.682866 9.161055 6.872012 10.515265 3.927772 11.282814 12.676833 13.561996 7.778267 2.171017 7.971597 1.099291 6.501307 7.029829 8.162154 6.516756 7.699188 8.514543 9.446838 4.592843 4.593929 9.420483 8.503155 7.957762 6.675327 10.458223 11.215122 4.398235 4.338739 10.760400 11.490704 13.257452 12.631616 13.776657 13.170014 14.555173 7.342770 9.021075 7.983621 1.802116 1.801828 0.000000 0.3367292 0.0948242 0.0773907 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= 243 243 244 244 244 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 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= 16290 NPrTT= 80710 LenC2= 12445 LenP2D= 37552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.35D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 243 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -926.823857419726 -926.853888216998 -0.030030797272 -927.184996985603 -0.331108768605 -926.047948369602 1.137048616000 -927.282419077948 -1.234470708346 -927.394364028169 -0.111944950221 -927.396699659222 -0.002335631053 -927.396804675245 -0.000105016023 -927.396817153488 -0.000012478242 -927.396823292783 -0.000006139295 -927.396725984655 0.000097308128 -927.396727814838 -0.000001830183 -927.396727590367 0.000000224471 -927.396727871412 -0.000000281044 -927.396727895697 -0.000000024286 -927.396727896175 -0.000000000478 -927.396727896283 -0.000000000107 -927.396727896324 -0.000000000041 -927.396727896 18 9.236572661386e+02 -5.252279401462e+03 1.856764750820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 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. 7.78391356e-02 -1.60278663e-01 9.20570864e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011344409 -0.004798962 0.017296035 0.005753373 -0.000099345 0.020759324 -0.042652164 0.031685650 -0.045682143 -0.006190648 -0.008184442 -0.069710538 -0.002448260 0.001031208 -0.008918100 0.001570172 0.002567086 -0.005691517 0.000791795 -0.000260325 -0.003788389 0.002195951 -0.000530840 0.005899413 -0.001853492 -0.002935380 -0.005442509 -0.001485808 0.000966637 -0.006124098 -0.003163139 -0.000671996 0.002852147 0.001341602 -0.001005728 0.005986068 0.001574885 0.005765396 0.009788978 -0.002561399 0.000500360 -0.005558937 -0.000866441 -0.000463803 0.000589299 -0.005938194 -0.001745716 -0.001055015 0.032630366 -0.021830315 0.033503572 0.006171358 0.004715218 0.052527296 0.018710142 0.009089212 0.002931663 0.008018191 -0.015422394 0.010762047 -0.004238548 -0.001878076 0.006045479 0.000166327 -0.001459821 0.001016465 -0.000701318 0.000610659 0.001552649 -0.001192279 -0.001354632 -0.000695660 -0.001439496 0.001726872 0.000717635 0.000944769 -0.001716460 -0.000334626 -0.000455868 0.001861754 0.000460458 0.001445558 0.003640346 0.000473733 0.001984373 0.002963459 0.002034076 -0.000633468 0.001896136 0.000511260 0.000719684 -0.001857678 -0.000395652 -0.000963725 -0.001325740 -0.001268639 -0.005355308 -0.003092639 -0.002250342 0.000672468 -0.001851671 -0.000434403 -0.000651467 0.001861889 0.000438272 -0.001642246 0.002217199 -0.002949521 -0.003392722 -0.000254621 -0.008422133 0.000763889 -0.002091676 -0.000376952 -0.000714211 0.002038959 0.000604216 0.000422445 0.001449112 0.000121804 0.001185311 -0.000800952 -0.000366127 -0.000374018 0.004889306 0.004826794 0.003258093 -0.005655909 0.002206026 -0.006602229 -0.001781655 -0.001973975 -0.003241338 -0.001214480 -0.000771860 -0.001410838 0.002128804 -0.001362020 -0.000407767 0.000950432 -0.002871139 0.001273111 -0.000829745 -0.002774781 -0.001050027 -0.001939054 -0.002420472 -0.001311853 0.002498362 -0.002265160 0.069710538 0.011004870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -927.412260918816 -927.412376981397 -0.000116062581 -927.412566081400 -0.000189100004 -927.412557660098 0.000008421302 -927.412568575420 -0.000010915321 -927.412568451920 0.000000123499 -927.412568633870 -0.000000181950 -927.412568636686 -0.000000002816 -927.412568636709 -0.000000000023 -927.412568636817 -0.000000000108 -927.412568637 10 9.227228244379e+02 -5.197656893182e+03 1.830012313585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 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. (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 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 -18.808138 -18.801214 -18.761990 -18.755520 -10.033125 -10.027071 -9.953697 -9.946645 -9.914506 -9.911144 -9.906287 -9.899452 -9.896714 -9.892491 -9.888807 -9.886992 -9.886290 -9.885149 -9.884264 -9.877904 -1.007598 -1.001219 -0.931248 -0.924349 -0.753241 -0.726963 -0.707424 -0.701423 -0.688792 -0.669451 -0.652281 -0.626639 -0.599760 -0.574781 -0.545485 -0.518956 -0.513988 -0.508935 -0.499005 -0.489668 -0.452915 -0.442801 -0.429567 -0.428422 -0.422553 -0.414807 -0.412040 -0.407848 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13243 0.85926 0.95309 0.89458 1.10682 1.10683 1.19466 0.32772 0.30868 0.38579 1.13244 0.85925 0.95496 0.88997 1.19266 1.03112 1.18331 0.41951 0.22283 0.37133 1.13254 0.85917 0.97593 0.85791 1.15972 1.16400 1.05282 0.33972 0.40325 0.29887 1.13253 0.85918 0.97517 0.85796 1.07928 1.24570 1.05226 0.39361 0.43099 0.22550 1.17433 0.81406 0.72200 0.59242 0.88070 0.85215 0.88180 0.05709 -0.00762 0.04711 1.17431 0.81417 0.72027 0.66291 0.85437 0.91510 0.88161 0.06220 0.22588 0.15673 1.17429 0.81421 0.72197 0.62596 0.86810 0.90933 0.88006 0.07250 0.19224 0.14341 1.17430 0.81420 0.72258 0.62581 0.86368 0.90900 0.87979 0.05783 0.18480 0.14016 1.17428 0.81419 0.72575 0.63184 0.85544 0.89015 0.92413 0.05869 0.16276 0.19018 1.17431 0.81421 0.72320 0.62044 0.86579 0.90742 0.87799 0.07018 0.18721 0.14509 1.17445 0.81410 0.74666 0.66045 0.73184 0.88920 0.95396 0.09997 0.12302 0.19465 1.17431 0.81422 0.72394 0.61778 0.86442 0.90789 0.87914 0.06588 0.18279 0.14159 1.17443 0.81409 0.74576 0.65046 0.87263 0.75131 0.95336 0.08246 0.08598 0.21267 1.17432 0.81423 0.72481 0.61214 0.86451 0.90697 0.87768 0.05653 0.18131 0.14120 1.17431 0.81428 0.72449 0.60717 0.85988 0.90882 0.88002 0.07317 0.17894 0.13565 1.17426 0.81436 0.72495 0.68427 0.89656 0.90977 0.89217 0.19242 0.22145 0.18619 1.17470 0.81405 0.81421 0.22173 0.87818 0.76352 0.77889 0.06284 0.10947 0.09135 1.17470 0.81405 0.81421 0.21978 0.74359 0.83387 0.84401 0.14210 0.07420 0.04943 1.17417 0.81435 0.72793 0.71359 0.86994 0.93178 0.94436 0.15409 0.21033 0.21665 1.17417 0.81435 0.72788 0.71270 0.92297 0.88850 0.93371 0.20557 0.17295 0.20668 0.51361 0.24741 0.51363 0.27379 0.51342 0.27068 0.51567 0.27201 0.51641 0.27717 0.51345 0.29257 0.51352 0.29354 0.51206 0.25114 0.51336 0.27325 0.51371 0.29538 0.51370 0.29380 0.51006 0.24589 0.51592 0.25664 0.51361 0.29567 0.51359 0.29618 0.50986 0.26675 0.51450 0.22263 0.51355 0.29833 0.51353 0.29890 0.51415 0.29064 0.51417 0.29052 0.51094 0.27944 0.51096 0.27939 0.51138 0.27302 0.50656 0.24308 0.50282 0.24738 0.50246 0.24954 0.50304 0.25024 0.50315 0.25205 0.50660 0.24140 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269860 -0.257383 -0.243943 -0.252176 -0.014037 -0.467556 -0.402080 -0.372168 -0.427403 -0.385838 -0.388300 -0.371953 -0.343155 -0.353703 -0.356728 -0.696403 0.291067 0.290060 -0.757181 -0.759476 0.238979 0.212584 0.215907 0.212319 0.206418 0.193977 0.192942 0.236801 0.213397 0.190916 0.192500 0.244055 0.227432 0.190716 0.190232 0.223397 0.262873 0.188118 0.187569 0.195212 0.195308 0.209627 0.209651 0.215605 0.250354 0.249809 0.247994 0.246720 0.244796 0.252007 0.00000 -9.00024057e-02 -2.21953455e-01 1.00522019e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2288 -0.5641 2.5550 2.6265 -118.2240 -123.3757 -133.3028 3.7679 8.2569 2.5739 6.7435 1.5918 -8.3353 3.7679 8.2569 2.5739 160.1794 -40.4882 54.8702 84.4253 31.1451 37.5316 8.0349 -3.2970 59.2978 -18.1240 -13453.6150 -4046.4639 -602.7654 -1276.3730 400.3552 -1210.4524 303.4355 262.8279 170.8102 -2647.8604 -2503.1664 -882.1676 -18.6611 178.2373 -401.5596 0 -927.4125686 7.502E-9 3.949E-5 5.0136172,1.1834867,-6.1971039,2.801378,6.1387689,1.9136245 C01 [X(C16H30O4)] -0.0900024 -0.2219535 1.0052202 @ -0.000027716 -0.000100405 0.000017619 -0.000031341 0.000053776 0.000047648 -0.000122722 0.000061462 -0.000089493 0.000019740 0.000040828 -0.000187952 0.000063614 -0.000034877 0.000060664 -0.000010777 -0.000002457 -0.000056620 0.000015554 -0.000004970 0.000019825 -0.000010373 0.000003944 -0.000013577 -0.000038621 -0.000097088 -0.000031913 -0.000006606 -0.000012649 0.000007073 -0.000014908 0.000045067 0.000017417 0.000002919 0.000003313 -0.000009849 -0.000007180 0.000021754 -0.000045661 0.000005566 -0.000009560 0.000009858 0.000003674 0.000005355 -0.000019428 -0.000022040 -0.000016582 0.000008657 0.000149111 0.000026073 0.000081306 -0.000023674 -0.000121256 0.000165915 0.000076437 0.000076896 0.000061205 0.000088846 -0.000054617 0.000037425 0.000001360 0.000024137 -0.000009870 -0.000002337 0.000004971 0.000026645 0.000001674 -0.000005416 0.000017732 -0.000007583 0.000003886 -0.000007570 -0.000009310 -0.000008387 -0.000007669 -0.000003195 0.000004611 0.000004224 0.000006616 -0.000003465 -0.000000788 0.000002215 0.000035897 0.000000127 -0.000004035 0.000019403 0.000028739 0.000002086 -0.000001931 0.000000548 -0.000003598 0.000003854 -0.000003152 0.000010308 -0.000006774 -0.000003404 0.000004367 0.000009462 -0.000010842 -0.000002849 0.000003577 0.000000629 0.000004120 -0.000003160 -0.000002326 0.000008215 0.000010424 0.000023219 0.000002882 0.000019061 -0.000002581 -0.000002228 0.000002047 -0.000005362 0.000000558 -0.000003161 -0.000001200 0.000002665 -0.000004078 0.000003988 -0.000000428 -0.000001191 0.000003309 0.000008335 -0.000012242 -0.000011074 0.000002118 0.000013303 -0.000008734 0.000019827 0.000003530 -0.000002464 -0.000034769 -0.000011729 0.000000744 -0.000036491 -0.000025152 -0.000049496 -0.000023039 -0.000033761 0.000001257 -0.000026858 0.000010035 -0.000031442 -0.000018648 0.000037964 -0.000020272 -0.000011485 0.000030281 -0.000013034 256.16879999999986 AuxInfo=1/0/N:16,20,19,15,14,12,10,8,7,6,9,13,11,18,17,5,4,3,2,1/CRV:14.3,15.3,17.1,18.1/rA:50OOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s1s5;s10;s2s9;s12;s14;s15;s1s3;s2s4;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000221304 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:16,20,19,15,14,12,10,8,7,6,9,13,11,18,17,5,4,3,2,1/CRV:14.3,15.3,17.1,18.1/rA:50OOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s1s5;s10;s2s9;s12;s14;s15;s1s3;s2s4;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23831.inp" -scrdir="/scratch/" chk=000221304-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 000221304 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000202 0.000066 0.102273 0.024453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.591080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.5091476638 260 600 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 256.16879999999986 AuxInfo=1/0/N:16,20,19,15,14,12,10,8,7,6,9,13,11,18,17,5,4,3,2,1/CRV:14.3,15.3,17.1,18.1/rA:50OOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s1s5;s10;s2s9;s12;s14;s15;s1s3;s2s4;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.422545 0.000000 2.335559 6.210311 0.000000 5.662842 2.335271 6.768310 0.000000 2.522260 3.893194 3.396240 4.480117 0.000000 3.858130 5.047762 4.234448 5.322077 1.557691 0.000000 4.600137 5.518166 5.350491 6.132759 2.631141 1.547653 0.000000 6.014375 6.902262 6.410888 7.243479 3.991359 2.568755 1.545502 0.000000 3.185801 2.488031 4.644776 3.341915 1.553252 2.571936 3.169108 4.583807 0.000000 7.023657 7.713855 7.654770 8.278893 5.213637 3.958111 2.583530 1.545260 5.588518 0.000000 1.497768 4.550246 2.763798 5.651596 1.544688 2.537340 3.135294 4.527108 2.587016 5.540975 0.000000 8.421960 9.135359 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5.888799 6.871939 8.198455 5.177644 9.311183 3.792953 10.640778 4.531954 11.808068 13.136672 14.326790 1.513447 6.696024 0.000000 6.807219 2.400196 8.456598 2.465851 5.990031 6.873981 7.244451 8.418103 4.508947 9.109461 6.867860 10.402771 3.792850 11.271901 12.611388 13.579166 7.709623 1.514186 7.958199 0.000000 2.638355 4.142046 2.904322 4.307400 1.109923 2.153243 3.538619 4.721657 2.177365 6.075955 2.149666 7.302549 2.740627 8.639794 9.884984 11.206188 2.945454 4.680181 4.154982 6.157126 0.000000 4.655188 5.081639 4.910901 4.889668 2.175544 1.108810 2.174997 2.795039 2.787931 4.235715 3.486092 5.263427 4.130145 6.671847 7.807101 9.184012 5.188308 5.328645 6.530848 6.609043 2.448195 0.000000 4.021640 5.972789 3.811888 6.172551 2.179808 1.109278 2.176279 2.773960 3.516636 4.224493 2.750492 5.236068 4.736434 6.652009 7.775792 9.158318 4.342886 6.515247 5.828348 7.871909 2.436534 1.774807 0.000000 4.883275 4.915099 5.998482 5.626228 2.891927 2.190314 1.108537 2.175263 2.840407 2.805215 3.542001 4.251334 4.331363 5.282110 6.692544 7.822248 5.923406 5.508895 7.216781 6.452354 3.875376 2.528126 3.097706 0.000000 4.253867 5.805444 5.125039 6.758099 2.878173 2.192799 1.109518 2.172940 3.535848 2.805501 2.791094 4.241916 4.887271 5.275720 6.679064 7.811066 5.177477 6.644077 6.563818 7.720028 3.858447 3.098950 2.549592 1.777403 0.000000 6.548176 6.934108 6.860524 6.934560 4.264941 2.789154 2.179385 1.110268 4.711424 2.180612 5.114246 2.816159 6.230716 4.257008 5.289320 6.692085 7.218449 7.200973 8.660562 8.213943 4.852413 2.555765 3.083347 2.531931 3.089731 0.000000 6.092662 7.588786 6.113861 7.879992 4.256094 2.793601 2.179609 1.110265 5.159285 2.179907 4.625615 2.803125 6.627691 4.248137 5.272584 6.678164 6.620881 8.100584 8.124786 9.240443 4.840650 3.124862 2.537528 3.091178 2.525655 1.775699 0.000000 4.194905 2.705454 5.361448 2.815703 2.175311 2.686847 3.318671 4.501017 1.106810 5.549330 3.518068 6.839207 2.155011 8.000501 9.310644 10.510628 5.071134 2.951447 6.049137 4.211181 2.567717 2.447906 3.698443 2.874310 3.980861 4.366558 5.161848 0.000000 3.529463 2.699516 5.271065 4.024823 2.195182 2.914664 2.940967 4.393609 1.106884 5.125956 2.790263 6.606089 2.165058 7.570839 9.020692 10.078850 4.756403 3.618679 5.722704 4.638576 3.095187 3.289123 3.914730 2.361791 3.144755 4.659730 5.098706 1.783704 0.000000 6.793288 7.906389 7.496413 8.739608 5.335200 4.249201 2.807735 2.180551 5.792484 1.110378 5.346451 2.179480 7.231623 2.811869 4.252328 5.275677 7.676866 8.608165 9.078726 9.475626 6.261831 4.774010 4.430293 3.120485 2.572181 3.096374 2.540500 5.957944 5.231382 0.000000 7.219631 7.297762 8.126359 7.910040 5.354544 4.254271 2.819156 2.180712 5.412841 1.110253 5.788576 2.180697 6.885848 2.812452 4.257026 5.279989 8.210289 7.782667 9.574826 8.493543 6.280907 4.427458 4.768517 2.584747 3.142108 2.531942 3.095939 5.296852 4.823161 1.776200 0.000000 2.119063 5.624315 2.404069 6.552012 2.189794 2.644342 3.245450 4.386909 3.529508 5.437658 1.104935 6.696700 4.248461 7.865565 9.152553 10.359926 2.557138 6.582161 4.019294 7.915661 2.577380 3.667524 2.404119 3.944955 2.788496 5.059960 4.221892 4.327536 3.748340 5.174788 5.889871 0.000000 2.056512 4.535190 3.738429 5.982727 2.211691 2.991897 3.046193 4.490546 2.757318 5.229025 1.102446 6.696330 3.431856 7.663273 9.103301 10.162525 3.275239 5.688272 4.425436 6.827635 3.077527 3.976644 3.380745 3.261679 2.457449 5.199430 4.734486 3.751095 2.508217 4.899582 5.367327 1.812715 0.000000 8.815242 9.168448 9.142136 9.271487 6.719525 5.265443 4.256071 2.808800 7.084095 2.180146 7.326784 1.110281 8.617229 2.180203 2.813568 4.252457 9.535443 9.436048 11.004212 10.248600 7.391053 5.142778 5.405925 4.450630 4.779701 2.587043 3.121603 6.758480 6.793776 3.095204 2.536893 7.157246 7.195613 0.000000 8.468629 9.658535 8.586891 9.987858 6.703549 5.261269 4.247909 2.809057 7.377239 2.179755 6.981869 1.110300 8.894829 2.179736 2.807986 4.247625 9.079614 10.126513 10.574632 11.074758 7.374614 5.444245 5.110503 4.780620 4.424916 3.142542 2.573129 7.287418 7.088029 2.533676 3.095747 6.580805 6.852484 1.775873 0.000000 3.312665 2.126171 4.495371 2.442614 2.849061 4.195699 5.204473 6.560967 2.189148 7.704817 3.626606 9.056727 1.105508 10.249533 11.593078 12.804101 3.866674 2.580103 4.300985 4.037443 2.552288 4.228701 4.851208 5.007449 5.523507 6.579557 6.979863 2.508331 3.092373 7.912290 7.575502 4.530560 4.122930 9.076756 9.358856 0.000000 2.450299 2.061514 4.439504 3.757767 2.909420 4.390794 5.007093 6.525811 2.204913 7.435908 2.968828 8.915508 1.099045 9.945459 11.392226 12.478218 3.485785 3.285116 3.853278 4.432282 3.133628 4.808426 5.071220 4.754472 4.988413 6.815368 6.978605 3.092319 2.525980 7.409722 7.273823 4.030024 3.062804 9.136807 9.244036 1.809983 0.000000 9.680827 9.792603 10.457121 10.347922 7.896776 6.690790 5.293909 4.257176 7.998637 2.816554 8.233362 2.181336 9.462642 1.110335 2.179908 2.803420 10.630948 10.217102 12.023431 10.784610 8.789997 6.798674 7.014387 5.173760 5.468448 4.449319 4.786597 7.831947 7.375096 3.141384 2.589073 8.190803 7.765185 2.534876 3.096255 10.157824 9.831079 0.000000 9.359985 10.246343 9.970644 10.989318 7.877856 6.683173 5.282056 4.253882 8.253429 2.811464 7.921890 2.181239 9.709851 1.110385 2.179281 2.801638 10.218496 10.852154 11.625651 11.566460 8.771497 7.026017 6.785785 5.454246 5.154906 4.791573 4.446117 8.287461 7.640286 2.582819 3.132900 7.686741 7.441354 3.096532 2.538052 10.405011 9.924021 1.776053 0.000000 10.939634 11.932683 11.108524 12.279451 9.224450 7.801371 6.682553 5.276272 9.776821 4.249018 9.457317 2.807800 11.299908 2.178260 1.109312 2.182054 11.592351 12.363925 13.076431 13.165736 9.932445 7.925062 7.686275 7.034962 6.790495 5.465865 5.149019 9.639139 9.373237 4.438594 4.785962 9.061657 9.212068 3.134641 2.575905 11.824557 11.644599 3.093609 2.533246 0.000000 11.216837 11.547315 11.548699 11.711235 9.242443 7.809815 6.693611 5.280731 9.564608 4.253759 9.721179 2.809316 11.090093 2.178399 1.109252 2.181996 11.959014 11.812565 13.432809 12.486517 9.950741 7.726431 7.890649 6.821537 7.032785 5.170702 5.447370 9.252548 9.160079 4.786018 4.450449 9.494357 9.476854 2.583661 3.128468 11.609665 11.567187 2.533363 3.093262 1.774560 0.000000 11.965485 12.719856 12.515786 13.397627 10.473298 9.230139 7.860207 6.722423 10.807979 5.317267 10.532710 4.283812 12.268305 2.843851 2.198183 1.106567 12.806068 13.259436 14.215559 13.864972 11.345840 9.480379 9.291214 7.980281 7.770357 7.078301 6.839394 10.770104 10.172941 5.198430 5.498323 10.262767 10.037344 4.816433 4.471106 12.968919 12.502859 3.166538 2.615677 2.547773 3.108344 0.000000 12.219650 12.355213 12.909396 12.874194 10.487985 9.236196 7.868399 6.724888 10.613775 5.319831 10.770402 4.283937 12.072650 2.842805 2.197978 1.106517 13.139728 12.742127 14.544797 13.216053 11.360800 9.312891 9.461061 7.790174 7.982929 6.850583 7.067290 10.422003 9.974107 5.498519 5.205548 10.647923 10.280950 4.474564 4.812198 12.770699 12.428824 2.616487 3.162952 3.108268 2.548306 1.785832 0.000000 13.021264 13.553753 13.426918 13.958601 11.291519 9.929169 8.673532 7.360760 11.620472 6.100206 11.545532 4.781377 13.124156 3.540382 2.205009 1.105666 13.804686 13.937846 15.258640 14.534761 12.081249 10.000923 9.969392 8.793317 8.778922 7.471801 7.454671 11.430076 11.082481 6.264882 6.270343 11.267302 11.161564 4.941718 4.935782 13.741356 13.481805 3.819772 3.818667 2.531008 2.530170 1.787320 1.787332 0.000000 2.435935 5.283931 3.342265 6.519120 4.744258 6.183562 7.019458 8.442560 5.068582 9.450075 3.933235 10.856646 4.231942 11.942436 13.334493 14.457886 2.172308 6.319355 1.099367 7.452777 4.514656 6.842886 6.294137 7.216597 6.669304 8.929720 8.492842 6.005769 5.480948 9.183288 9.604382 4.384470 4.335281 11.244312 10.885772 4.167243 3.373830 12.071620 11.731862 13.351333 13.652288 14.324475 14.605735 15.430655 0.000000 3.168526 6.834492 2.777967 7.802876 5.404651 6.616935 7.548048 8.807056 6.155442 9.884848 4.464546 11.171171 5.599216 12.315171 13.614058 14.787980 2.148107 7.794260 1.103527 9.042734 5.023104 7.326887 6.418016 7.985278 7.137323 9.340228 8.627043 7.049632 6.642132 9.568786 10.229522 4.474579 5.051487 11.598788 11.019766 5.396951 4.878918 12.600010 12.063323 13.483347 13.966931 14.616739 15.065491 15.704498 1.802584 0.000000 3.120936 5.827286 2.822544 6.424523 4.870911 6.203920 7.351309 8.646217 5.419049 9.860435 4.421066 11.157593 4.639755 12.396875 13.695439 14.941176 2.148917 6.564984 1.104344 7.849071 4.245838 6.686039 6.147778 7.674599 7.190192 8.986307 8.577158 6.151113 6.122987 9.733648 10.108696 4.677187 5.173274 11.426587 11.095606 4.153362 4.136659 12.601224 12.296361 13.638429 13.915579 14.896250 15.150743 15.851950 1.800548 1.776372 0.000000 7.416860 3.146214 8.956566 2.793690 6.754734 7.709212 8.205670 9.383267 5.349017 10.141573 7.629302 11.420665 4.448771 12.327257 13.649330 14.640162 8.192724 2.149103 8.283035 1.103847 6.778696 7.403958 8.657848 7.465084 8.690164 9.143013 10.165545 5.050132 5.599873 10.521216 9.552158 8.667890 7.672835 11.234306 12.067737 4.478198 5.040970 11.851310 12.638178 14.189750 13.495799 14.942957 14.279917 15.583519 7.773425 9.363445 8.051396 0.000000 7.475860 3.138338 9.063838 2.805457 6.328678 6.989206 7.248884 8.273502 4.837738 8.887605 7.339687 10.088484 4.438946 10.910120 12.189664 13.128807 8.412086 2.149799 8.799968 1.104028 6.553526 6.603031 8.026403 6.383401 7.829648 7.962962 9.160560 4.331803 4.901060 9.351236 8.196184 8.349907 7.274287 9.846019 10.825144 4.707353 5.195080 10.358360 11.287452 12.801005 11.991912 13.483252 12.711192 14.053513 8.354206 9.890478 8.703306 1.776711 0.000000 6.762865 2.430435 8.630886 3.342188 6.199153 7.145684 7.356824 8.597706 4.682867 9.161055 6.872012 10.515266 3.927772 11.282815 12.676833 13.561997 7.778267 2.171017 7.971597 1.099292 6.501307 7.029830 8.162155 6.516756 7.699188 8.514544 9.446839 4.592842 4.593929 9.420483 8.503155 7.957763 6.675328 10.458223 11.215122 4.398235 4.338739 10.760401 11.490705 13.257452 12.631616 13.776658 13.170014 14.555173 7.342770 9.021075 7.983621 1.802116 1.801829 0.000000 C16H30O4 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 0 256.16879999999986 AuxInfo=1/0/N:16,20,19,15,14,12,10,8,7,6,9,13,11,18,17,5,4,3,2,1/CRV:14.3,15.3,17.1,18.1/rA:50OOO1O1CCCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s1s5;s10;s2s9;s12;s14;s15;s1s3;s2s4;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3367292 0.0948242 0.0773907 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= 16290 NPrTT= 80710 LenC2= 12445 LenP2D= 37552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.35D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -926.846410038441 -927.026968209468 -0.180558171027 -927.085098476328 -0.058130266860 -926.467196406035 0.617902070293 -927.367283150341 -0.900086744306 -927.409911398938 -0.042628248597 -927.412427387948 -0.002515989010 -927.412493770232 -0.000066382284 -927.412515277374 -0.000021507142 -927.412524620958 -0.000009343584 -927.412517923114 0.000006697845 -927.412519427720 -0.000001504606 -927.412519327307 0.000000100413 -927.412519466536 -0.000000139229 -927.412519486356 -0.000000019820 -927.412519486558 -0.000000000202 -927.412519486562 -0.000000000005 -927.412519486584 -0.000000000022 -927.412519487 18 9.227227704227e+02 -5.197656506928e+03 1.830012069355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 225010 IEndB= 225010 NGot= 402653184 MDV= 402512675 LenX= 402512675 LenY= 402444634 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= 402652420 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= 630000000 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= 1.43D-14 1.00D-09 XBig12= 1.85D+02 4.34D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.06D+02 2.99D+00. 150 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.27D-01 4.38D-02. 149 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.56D-05 8.31D-04. 65 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 5.06D-09 5.45D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.65D-13 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 667 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.554 -3.426 187.681 -0.687 -4.356 156.889 272.891 1.891 292.041 -4.245 -14.875 305.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4754.800S 2017-11-30T12:12:31.000+01:00 -18.80816 -18.80122 -18.76200 -18.75551 -10.03313 -10.02707 -9.95370 -9.94665 -9.91450 -9.91114 -9.90629 -9.89946 -9.89671 -9.89249 -9.88881 -9.88700 -9.88629 -9.88515 -9.88427 -9.87791 -1.00760 -1.00122 -0.93125 -0.92435 -0.75324 -0.72696 -0.70742 -0.70142 -0.68879 -0.66945 -0.65228 -0.62664 -0.59976 -0.57478 -0.54549 -0.51896 -0.51399 -0.50894 -0.49901 -0.48967 -0.45292 -0.44280 -0.42957 -0.42842 -0.42255 -0.41481 -0.41204 -0.40785 -0.39622 -0.39254 -0.38264 -0.37534 -0.37080 -0.36910 -0.36036 -0.35847 -0.35823 -0.35317 -0.34256 -0.34016 -0.33350 -0.32526 -0.32037 -0.31503 -0.30784 -0.30290 -0.29404 -0.29285 -0.29120 -0.28515 -0.27956 -0.27680 -0.27485 -0.27104 -0.25788 -0.25519 -0.24748 -0.23031 -0.22383 -0.04821 -0.04190 0.04181 0.05200 0.07983 0.08434 0.08817 0.09087 0.09627 0.09856 0.10368 0.10992 0.11259 0.11409 0.12230 0.13155 0.13407 0.13587 0.13868 0.14191 0.14433 0.14864 0.15060 0.15236 0.15487 0.15863 0.16202 0.16976 0.17154 0.17304 0.17753 0.18008 0.18566 0.18717 0.19102 0.19494 0.19710 0.20253 0.20695 0.21260 0.21870 0.21976 0.22387 0.22539 0.23153 0.24109 0.24421 0.24732 0.25157 0.25644 0.26131 0.26491 0.26647 0.27105 0.27427 0.27697 0.28039 0.29752 0.30629 0.30770 0.31079 0.31252 0.32098 0.32596 0.33731 0.34509 0.34685 0.35526 0.36058 0.36955 0.37199 0.37646 0.38474 0.39353 0.39911 0.40197 0.41364 0.42277 0.43587 0.43781 0.44643 0.45454 0.46851 0.47965 0.48327 0.49365 0.50059 0.50548 0.51212 0.52138 0.53377 0.55141 0.56021 0.56300 0.57585 0.58647 0.59842 0.62168 0.64045 0.64715 0.67714 0.69883 0.72696 0.74409 0.78980 0.80288 0.81335 0.82734 0.84114 0.84634 0.85821 0.87165 0.87615 0.88317 0.89917 0.90250 0.91419 0.93326 0.95236 0.97082 0.97780 0.98171 0.99577 1.00345 1.00856 1.01571 1.02809 1.03620 1.04447 1.05481 1.06025 1.06511 1.08552 1.08963 1.10152 1.11186 1.12198 1.13126 1.13944 1.15101 1.15605 1.16242 1.17374 1.18226 1.20011 1.21583 1.23711 1.25190 1.25968 1.26522 1.29362 1.30425 1.32981 1.35331 1.42011 1.45665 1.54250 1.64028 1.64380 1.71098 1.74522 22.36119 22.36693 22.45985 22.51400 22.54636 22.56397 22.59798 22.60230 22.60621 22.62621 22.64515 22.66339 22.67444 22.68596 22.69341 22.69750 41.50480 41.51257 41.52140 41.52410 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269863 -0.257362 -0.243902 -0.252175 -0.013977 -0.467444 -0.402056 -0.372139 -0.427443 -0.385818 -0.388275 -0.371929 -0.343263 -0.353656 -0.356795 -0.696333 0.291024 0.290068 -0.757170 -0.759459 0.238966 0.212544 0.215873 0.212297 0.206384 0.193967 0.192925 0.236811 0.213404 0.190905 0.192487 0.244100 0.227410 0.190703 0.190218 0.223407 0.262899 0.188100 0.187556 0.195220 0.195319 0.209613 0.209636 0.215598 0.250351 0.249794 0.247975 0.246715 0.244795 0.251995 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 O O O O C C C C C C C C C C C C C C C C -0.269863 -0.257362 -0.243902 -0.252175 0.224989 -0.039027 0.016625 0.014754 0.022771 -0.002426 0.083235 0.008992 0.143043 0.021999 0.033744 -0.061486 0.291024 0.290068 -0.009050 -0.015954 0.00000 -1.79484783e-01 2.60049987e-01 -9.83924683e-01 2.21554169e+02 -3.42595048e+00 1.87681414e+02 -6.86948408e-01 -4.35582256e+00 1.56888943e+02 -41.5108 -33.8653 -8.3541 -0.0010 -0.0006 0.0009 2.6013 7.3968 13.8960 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 -41.4815 -33.8244 13.8135 25.1115 27.3351 31.2244 36.9153 46.0800 52.5248 61.2579 67.2445 83.6389 88.0839 94.5774 110.7240 121.8990 135.6797 143.4666 168.3596 186.3760 233.5694 254.2109 273.1607 281.3871 289.1084 307.7320 314.7906 375.7055 412.8279 430.0665 441.0628 466.9463 475.3594 573.8988 577.6277 586.8437 621.9695 647.3122 719.2677 724.9564 740.9535 760.9679 774.1357 783.1205 807.9440 846.6541 877.9069 887.8290 921.1339 928.4867 945.1772 949.3233 975.7683 996.0210 998.1684 1000.9826 1003.4147 1028.8995 1038.1840 1045.4603 1047.4057 1048.7467 1061.6222 1079.0475 1081.0342 1094.2932 1120.3906 1148.5999 1162.4720 1187.6869 1190.4288 1198.0543 1206.3646 1212.7519 1227.6750 1243.0680 1262.4798 1267.3206 1271.2176 1279.5824 1283.9566 1291.2201 1292.7773 1297.7941 1303.0790 1317.4846 1334.0515 1349.7473 1352.5991 1353.4071 1359.8009 1367.0036 1376.2295 1384.8210 1385.0637 1388.7707 1446.8626 1455.1063 1456.0331 1456.7326 1458.9581 1459.1313 1459.3603 1460.2271 1463.0708 1465.2120 1471.3564 1475.0093 1477.1932 1479.4979 1485.1659 1488.7252 1641.6701 1646.7767 2949.8492 2950.0685 2953.1321 2957.9515 2961.1473 2967.3512 2968.9802 2971.3386 2982.9055 2983.1228 2989.5519 2991.2136 2999.8049 3007.8633 3008.0006 3010.0511 3018.9999 3021.9769 3024.3483 3034.8800 3044.4957 3050.1232 3067.8891 3070.2614 3095.8162 3095.8537 3098.0998 3129.2022 3138.3140 3138.7944 1.0791 1.0509 4.8980 4.0338 5.5748 4.7441 1.7295 3.7908 4.2634 4.0007 2.9272 1.8633 2.8631 2.9987 2.7580 3.7784 1.8347 2.1768 3.5557 3.9200 1.1101 3.7440 3.0616 2.9949 3.7133 3.1907 3.0893 2.9860 2.4320 3.5215 3.0680 3.1364 2.8794 3.6369 3.3281 3.6852 4.5098 4.3624 1.0608 1.0805 1.1311 1.8513 2.9721 1.3054 1.9017 1.2687 3.4510 1.9072 1.3942 2.2029 4.4877 3.5755 2.0259 1.3565 3.5219 1.9049 1.9435 2.6062 1.6694 1.6709 1.6797 2.7228 2.8358 2.4100 2.1525 2.3110 2.7702 2.4077 1.9981 2.5540 1.8288 2.8569 1.4742 1.3680 1.3978 1.3199 1.2557 1.2417 1.2239 1.0285 1.1623 1.1038 1.1469 1.1502 1.2024 1.2661 1.3845 1.4452 1.5973 1.6214 1.4904 1.3155 1.3221 1.2367 1.2390 1.2166 1.0893 1.0676 1.0739 1.0815 1.0473 1.0744 1.0605 1.0735 1.0665 1.0793 1.0823 1.0866 1.0425 1.0827 1.0898 1.0922 9.6334 9.6532 1.0586 1.0587 1.0591 1.0597 1.0605 1.0601 1.0595 1.0370 1.0873 1.0844 1.0893 1.0723 1.0990 1.0366 1.0365 1.1023 1.0615 1.1012 1.0642 1.1041 1.1038 1.1006 1.1007 1.0993 1.0970 1.0972 1.1074 1.1034 1.1012 1.1011 0.0011 0.0007 0.0006 0.0015 0.0025 0.0027 0.0014 0.0047 0.0069 0.0088 0.0078 0.0077 0.0131 0.0158 0.0199 0.0331 0.0199 0.0264 0.0594 0.0802 0.0357 0.1426 0.1346 0.1397 0.1829 0.1780 0.1804 0.2483 0.2442 0.3837 0.3516 0.4029 0.3834 0.7057 0.6543 0.7478 1.0279 1.0770 0.3233 0.3346 0.3659 0.6316 1.0494 0.4717 0.7314 0.5358 1.5671 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