Gaussian 09 GINC-KIMIK2196 CBGUSER 000010197 EM64L-G09RevD.01 17-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 274.1641999999998 0 1 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13146.inp" -scrdir="/scratch/" chk=000010197.chk nprocshared=24 mem=100GB #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 000010197 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 20 21 21 21 8 33 14 18 15 45 17 46 18 7 9 12 8 11 22 10 23 10 24 25 26 27 13 14 13 28 29 30 31 32 16 17 18 19 20 34 21 35 36 37 38 39 40 41 42 43 44 1.4232 0.9713 1.4311 1.3643 1.437 0.9716 1.433 0.9725 1.2256 1.4947 1.4674 1.4774 1.5332 1.4951 1.0976 1.5213 1.0955 1.5206 1.094 1.0974 1.0941 1.0967 1.336 1.485 1.4931 1.0955 1.0952 1.0803 1.0939 1.0971 1.5582 1.5501 1.5338 1.5315 1.5379 1.0987 1.5269 1.0953 1.0944 1.0959 1.094 1.0958 1.0946 1.0937 1.0959 1.0936 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 15 17 7 7 9 6 6 6 8 8 11 1 1 1 7 7 10 6 6 6 10 10 24 8 8 8 9 9 26 7 7 13 6 6 6 13 13 28 11 11 12 2 2 2 11 11 31 3 3 3 16 16 17 15 15 15 19 19 20 4 4 4 15 15 21 2 2 5 16 16 16 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 3 4 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 33 18 45 46 9 12 12 8 11 22 11 22 22 7 10 23 10 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 13 28 29 28 29 29 12 30 30 11 31 32 31 32 32 16 17 18 17 18 18 19 20 34 20 34 34 15 21 35 21 35 35 5 15 15 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.5958 115.723 108.96 107.5515 107.8683 106.6152 113.2563 106.0483 106.1683 106.434 118.5501 109.1201 109.7805 113.0081 109.5355 108.1748 103.4775 112.0401 110.547 103.813 111.3956 112.3275 111.9304 108.8982 108.4458 102.6315 112.9858 110.3827 111.5076 110.0697 109.1293 109.9993 122.6283 127.3314 106.1755 113.363 109.1618 110.3911 109.7691 107.9502 111.0344 125.0913 123.8614 110.2486 109.2668 108.6127 110.5852 110.073 107.9984 106.3172 107.728 104.7831 114.6615 111.7508 110.9196 114.8526 112.6049 107.6012 109.2036 104.9432 107.053 108.4445 107.4815 106.6788 114.0795 110.9441 108.8949 125.1362 110.752 124.1112 111.687 110.5435 111.7819 107.4506 108.4474 106.705 110.3618 111.6603 111.641 107.4093 107.049 108.5165 110.0933 111.9761 111.4853 107.9967 106.1754 108.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 33 33 33 18 18 18 14 14 45 45 45 46 46 46 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 6 6 6 11 11 11 22 22 22 6 6 8 8 22 22 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 14 14 7 7 7 13 13 13 6 6 28 28 29 29 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 16 16 17 17 15 15 15 20 20 20 34 34 34 15 15 15 19 19 19 34 34 34 4 4 4 15 15 15 35 35 35 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 14 14 14 18 18 15 15 15 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 10 23 11 31 32 5 15 16 17 18 15 21 35 8 11 22 8 11 22 10 24 25 10 24 25 13 28 29 13 28 29 1 10 23 1 10 23 1 10 23 13 14 13 14 13 14 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 12 30 12 30 2 31 32 2 31 32 11 30 11 30 11 30 19 20 34 19 20 34 19 20 34 4 21 35 4 21 35 4 21 35 2 5 2 5 2 5 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -86.8598 158.3471 37.7862 -179.9956 -58.2641 59.3238 -0.003 179.7156 68.2535 -168.3775 -50.2098 -177.0131 59.2098 -57.456 5.8107 -121.1442 121.9272 127.7575 0.8025 -116.1261 -28.5154 -149.1394 88.9711 -146.2613 93.1147 -28.7748 -0.8423 -122.2073 117.4273 117.6316 -3.7333 -124.0988 -99.2612 19.121 138.2248 19.8414 138.2236 -102.6726 146.4526 -95.1652 23.9387 -0.4598 -178.2894 -119.5001 62.6703 114.2044 -63.6252 84.7862 -35.4246 -157.9278 -35.9787 -156.1895 81.3072 -156.1064 83.6828 -38.8204 40.058 161.2864 -77.4505 160.3205 -78.4511 42.8121 -79.7882 41.4402 162.7033 -0.0776 -178.8117 177.6235 -1.1106 57.7598 -63.1868 177.5611 -119.675 119.3784 0.1263 0.5903 179.3429 123.8426 -57.4048 -117.2768 61.4758 -52.7062 -178.5453 63.7219 -171.6226 62.5384 -55.1945 61.0627 -64.7764 177.4908 -69.2592 50.4696 173.8941 48.8623 168.591 -67.9845 176.5997 -63.6715 59.753 -154.9978 24.7243 90.2854 -89.9926 -39.02 140.7021 -60.4708 179.9466 61.2404 67.1108 -52.4717 -171.1779 -178.4099 62.0075 -56.6987 -174.4037 66.2044 -55.4765 56.7594 -62.6324 175.6866 -56.3478 -175.7396 62.5794 -60.3383 179.5038 57.228 179.3922 59.2343 -63.0416 54.8656 -65.2923 172.4319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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= 15576 NPrTT= 78331 LenC2= 13766 LenP2D= 43306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.33D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00240 0.00275 0.00288 0.00357 0.00367 0.00499 0.00590 0.00680 0.00718 0.01001 0.01062 0.01136 0.01398 0.01437 0.01712 0.01810 0.02579 0.02910 0.03203 0.03339 0.04089 0.04164 0.04419 0.04779 0.04844 0.04968 0.05167 0.05255 0.05288 0.05435 0.05458 0.05492 0.05552 0.05618 0.05633 0.05712 0.05943 0.06052 0.06267 0.06545 0.06782 0.06901 0.06940 0.07043 0.07181 0.07275 0.07660 0.08157 0.08297 0.08530 0.08768 0.09245 0.10244 0.10631 0.11119 0.13745 0.14195 0.14803 0.15364 0.15841 0.15938 0.15976 0.16015 0.16055 0.16107 0.16122 0.16148 0.16230 0.16453 0.16763 0.17671 0.17946 0.18315 0.18548 0.19571 0.19797 0.20867 0.21007 0.21670 0.22502 0.23148 0.23818 0.24284 0.25802 0.26699 0.27493 0.28507 0.28853 0.29173 0.29461 0.29986 0.30093 0.30330 0.31275 0.31746 0.33067 0.33463 0.33679 0.33875 0.33968 0.34030 0.34085 0.34098 0.34146 0.34163 0.34197 0.34241 0.34255 0.34291 0.34301 0.34344 0.34347 0.34400 0.34431 0.34455 0.34529 0.34556 0.34596 0.35007 0.35158 0.35986 0.37255 0.39354 0.41346 0.42537 0.49907 0.52273 0.52998 0.53324 0.54890 0.85434 RFO step: Lambda=-4.67623512D-08. 1 2 3 0.00192072 0.00000122 0.00000000 0.00000070 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78817 1.87382 2.85995 2.60454 2.79320 1.88542 2.77307 1.88118 2.38015 2.85718 2.81315 2.81811 2.95505 2.88131 2.09549 2.92520 2.08023 2.92695 2.08794 2.11768 2.08298 2.08847 2.56818 2.82505 2.87525 2.10491 2.09770 2.06872 2.08882 2.08470 2.96248 2.96826 2.89896 2.92256 2.92071 2.09272 2.90802 2.08083 2.09289 2.08790 2.08594 2.08934 2.08662 2.08560 2.08439 2.09087 2.08787 1.90264 2.01911 1.87866 1.84822 1.90778 1.90761 2.05163 1.84589 1.81876 1.93992 2.03782 1.89311 1.92566 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2.92260 2.92064 2.09274 2.90802 2.08085 2.09288 2.08791 2.08594 2.08935 2.08663 2.08561 2.08440 2.09085 2.08788 1.90270 2.01913 1.87878 1.84815 1.90763 1.90754 2.05148 1.84597 1.81880 1.93984 2.03788 1.89306 1.92562 1.97466 1.95845 1.80895 1.78425 1.96575 1.97826 1.81223 1.94965 1.95391 1.95322 1.93004 1.86653 1.80609 1.94763 1.91248 1.97988 1.91858 1.89743 1.92860 2.13963 2.21449 1.82193 1.94200 1.95263 1.95497 1.93526 1.85922 1.94523 2.19315 2.14461 1.86991 1.86878 1.89387 1.94630 1.97350 1.90749 1.85606 1.84741 1.87057 1.97385 1.97867 1.92782 1.93248 2.00395 1.80159 1.94461 1.89069 1.88121 1.87578 1.93474 1.83547 1.97535 1.91066 1.92600 2.15969 1.97846 2.14468 1.94499 1.92168 1.93866 1.87478 1.89646 1.88511 1.90485 1.95095 1.94850 1.88456 1.87249 1.89977 1.90272 1.95210 1.93400 1.88910 1.89151 1.89296 0.99034 -1.01757 3.12485 -3.09995 -1.00996 1.04706 -0.03769 3.07607 2.18336 -1.99598 0.06184 0.91330 -1.25368 2.94797 -0.04055 -2.19868 2.01055 2.22690 0.06877 -2.00519 -0.37455 -2.48248 1.70789 -2.56093 1.61433 -0.47849 -0.06390 -2.17579 2.02999 2.12253 0.01063 -2.06677 -1.67325 0.43654 2.56554 0.33987 2.44966 -1.70452 2.52769 -1.64570 0.48330 -0.04774 3.06331 -2.07593 1.03512 2.03588 -1.13625 1.45959 -0.67544 -2.77792 -0.66138 -2.79641 1.38430 -2.78180 1.36636 -0.73612 0.64699 2.76038 -1.39441 2.75251 -1.41728 0.71112 -1.45168 0.66171 2.79011 0.00889 -3.11187 -3.10054 0.06189 0.92117 -1.11842 3.00691 -2.25619 1.98741 -0.17045 0.03435 -3.12741 2.13759 -1.02416 -2.07118 1.05025 -1.18853 2.87395 0.83150 3.07444 0.85374 -1.18871 0.86247 -1.35823 2.88250 -0.98546 1.15666 -2.97017 1.03989 -3.10117 -0.94482 -3.00466 -0.86254 1.29382 -3.09863 0.01540 1.14203 -2.02713 -1.09398 2.02006 -1.25288 2.95180 0.86443 1.00007 -1.07844 3.11738 3.06650 0.98799 -1.09938 3.10198 1.01852 -1.11422 0.88747 -1.19599 2.95445 -1.18464 3.01509 0.88234 -0.92302 -3.01145 1.15725 -3.03207 1.16269 -0.95180 1.10322 -0.98521 -3.09970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.007693 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308196e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 20 21 21 21 8 33 14 18 15 45 17 46 18 7 9 12 8 11 22 10 23 10 24 25 26 27 13 14 13 28 29 30 31 32 16 17 18 19 20 34 21 35 36 37 38 39 40 41 42 43 44 1.4754 0.9916 1.5134 1.3783 1.4781 0.9977 1.4674 0.9955 1.2595 1.512 1.4887 1.4913 1.5637 1.5247 1.1089 1.5479 1.1008 1.5489 1.1049 1.1206 1.1023 1.1052 1.359 1.495 1.5215 1.1139 1.1101 1.0947 1.1054 1.1032 1.5677 1.5707 1.5341 1.5466 1.5456 1.1074 1.5389 1.1011 1.1075 1.1049 1.1038 1.1056 1.1042 1.1037 1.103 1.1064 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 15 17 7 7 9 6 6 6 8 8 11 1 1 1 7 7 10 6 6 6 10 10 24 8 8 8 9 9 26 7 7 13 6 6 6 13 13 28 11 11 12 2 2 2 11 11 31 3 3 3 16 16 17 15 15 15 19 19 20 4 4 4 15 15 21 2 2 5 16 16 16 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 3 4 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 33 18 45 46 9 12 12 8 11 22 11 22 22 7 10 23 10 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 13 28 29 28 29 29 12 30 30 11 31 32 31 32 32 16 17 18 17 18 18 19 20 34 20 34 34 15 21 35 21 35 35 5 15 15 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 109.0134 115.6865 107.6391 105.8951 109.3075 109.298 117.5498 105.7619 104.2075 111.1493 116.7583 108.4674 110.332 113.1375 112.2119 103.641 102.2319 112.6287 113.3505 103.8356 111.7141 111.9515 111.9009 110.5855 106.9416 103.4844 111.5934 109.5818 113.4354 109.9239 108.7105 110.5 122.5854 126.8888 104.3883 111.2691 111.8822 112.017 110.8712 106.526 111.4531 125.6646 122.8712 107.1372 107.0763 108.5019 111.5254 113.0682 109.2923 106.3483 105.8336 107.1824 113.0934 113.3709 110.4584 110.7226 114.8225 103.2246 111.4105 108.3315 107.7853 107.4752 110.849 105.1664 113.1769 109.4751 110.3526 123.7409 113.355 122.8841 111.4379 110.1061 111.0814 107.4164 108.6573 108.0064 109.138 111.7782 111.6456 107.9804 107.2845 108.8475 109.0193 111.845 110.8088 108.2365 108.3806 108.4564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 D128 D129 D130 D131 33 33 33 18 18 18 14 14 45 45 45 46 46 46 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 6 6 6 11 11 11 22 22 22 6 6 8 8 22 22 1 1 1 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 14 14 7 7 7 13 13 13 6 6 28 28 29 29 3 3 3 17 17 17 18 18 18 3 3 3 16 16 16 18 18 18 3 3 16 16 17 17 15 15 15 20 20 20 34 34 34 15 15 15 19 19 19 34 34 34 4 4 4 15 15 15 35 35 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 14 14 14 18 18 15 15 15 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 10 23 11 31 32 5 15 16 17 18 15 21 35 8 11 22 8 11 22 10 24 25 10 24 25 13 28 29 13 28 29 1 10 23 1 10 23 1 10 23 13 14 13 14 13 14 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 12 30 12 30 2 31 32 2 31 32 11 30 11 30 11 30 19 20 34 19 20 34 19 20 34 4 21 35 4 21 35 4 21 35 2 5 2 5 2 5 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 56.7563 -58.2904 179.05 -177.524 -57.7625 60.0938 -2.1574 176.2553 125.0426 -114.422 3.4812 52.3522 -71.8022 168.9342 -2.3568 -126.0013 115.1661 127.5793 3.9348 -114.8978 -21.4232 -142.1915 97.8963 -146.7139 92.5179 -27.3944 -3.657 -124.6658 116.3031 121.6384 0.6296 -118.4015 -95.8539 25.0292 147.0181 19.4822 140.3652 -97.6458 144.8377 -94.2793 27.7097 -2.7306 175.537 -118.9286 59.339 116.6578 -65.0746 83.6316 -38.6966 -159.159 -37.8899 -160.218 79.3196 -159.3838 78.288 -42.1744 37.0437 158.1361 -79.9255 157.6861 -81.2215 40.7168 -83.2047 37.8876 159.826 0.507 -178.3033 -177.6678 3.5218 52.8222 -64.0465 172.3115 -129.2068 113.9245 -9.7175 1.9666 -179.1841 122.4769 -58.6739 -118.6707 60.1785 -68.1127 164.6573 47.6303 176.1536 48.9235 -68.1034 49.4125 -77.8175 165.1555 -56.4669 66.2623 -170.1862 59.5728 -177.698 -54.1465 -172.1592 -49.43 74.1215 -177.5287 0.8995 65.4333 -116.1384 -62.6833 115.7449 -71.7671 169.1436 49.5454 57.317 -61.7722 178.6295 175.7122 56.623 -62.9753 177.7455 58.3714 -63.8251 50.8665 -68.5077 169.2958 -67.8558 172.77 50.5735 -52.9099 -172.5667 66.2869 -173.7466 66.5966 -54.5497 63.1857 -56.4711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184257 0.000000 6.939061 3.529003 0.000000 7.352377 4.084051 2.891783 0.000000 5.292652 2.299546 2.663688 4.786950 0.000000 3.263225 4.360218 7.706770 7.156902 6.412059 0.000000 2.466169 3.057552 6.312900 6.004297 5.057332 1.494714 0.000000 1.423179 3.840403 6.664207 6.527902 5.443024 2.419102 1.533228 0.000000 3.011084 5.432832 8.661299 8.182266 7.304101 1.467432 2.394478 2.374527 0.000000 2.405812 5.216252 8.065828 7.588722 6.949125 2.351805 2.398446 1.521342 1.520575 0.000000 2.840216 2.392560 5.892878 6.114714 4.171553 2.390386 1.495068 2.603286 3.415063 3.685567 0.000000 3.903803 4.557692 8.070486 7.799321 6.456637 1.477399 2.383226 3.494337 2.459288 3.630800 2.333655 0.000000 3.628650 3.482837 6.994430 7.160868 5.143862 2.375069 2.320834 3.501845 3.432430 4.205819 1.335969 1.493063 0.000000 3.276622 1.431074 4.681904 5.491749 2.706021 3.816988 2.614345 3.317153 4.743150 4.698011 1.485037 3.782992 2.529109 0.000000 6.223690 2.386768 1.436988 2.421159 2.441874 6.506871 5.197177 5.794190 7.581135 7.144838 4.766872 6.822569 5.804370 3.716550 0.000000 7.381028 3.236153 2.398166 2.891806 3.309904 7.169201 6.041646 6.910737 8.408947 8.193792 5.443959 7.264622 6.227838 4.500616 1.558225 0.000000 5.988667 2.731692 2.413388 1.432993 3.619165 6.028979 4.764472 5.262102 7.028700 6.444165 4.794495 6.642433 5.915488 4.106791 1.550142 2.616629 0.000000 5.081533 1.364307 2.354177 3.781156 1.225557 5.705891 4.353489 4.913535 6.712453 6.363784 3.648846 5.875606 4.696541 2.367296 1.533773 2.559653 2.540325 0.000000 8.118823 4.047313 2.880962 4.285086 3.335254 8.145413 7.019634 7.874139 9.378721 9.237769 6.160437 8.034080 6.823306 5.037501 2.603748 1.531498 3.988039 3.117561 0.000000 7.242864 3.166918 3.788262 3.507739 4.030653 6.391302 5.508373 6.647556 7.753468 7.781554 4.895894 6.344333 5.435385 4.304282 2.575970 1.537945 3.158207 3.115684 2.502047 0.000000 5.457695 3.272357 2.864172 2.387340 3.929186 6.119162 4.757914 4.791918 6.840587 5.958359 5.043148 6.955529 6.312790 4.372757 2.581803 3.973626 1.526883 3.102709 5.163138 4.625237 0.000000 3.324657 2.832425 5.820916 5.104842 5.017863 2.089751 1.097561 2.158202 3.114662 2.931002 2.133192 3.063912 3.017310 2.932107 4.641895 5.450299 3.979475 4.103631 6.598319 4.897612 4.081378 0.000000 2.048968 3.759162 6.088241 5.871004 5.229782 3.290638 2.193539 1.095531 3.323783 2.164392 3.226537 4.442296 4.328350 3.573649 5.349675 6.605745 4.659440 4.652741 7.646457 6.532511 3.951372 2.342926 0.000000 4.056390 6.355867 9.558480 8.835437 8.320350 2.126385 3.309926 3.344667 1.094007 2.179813 4.373741 3.005350 4.240510 5.752794 8.435488 9.199718 7.778011 7.663378 10.230975 8.447542 7.616889 3.834922 4.177754 0.000000 2.849716 5.758495 9.054520 8.885924 7.415818 2.140409 2.914116 2.759299 1.097446 2.144182 3.551922 2.558694 3.387100 4.824374 8.026145 8.861694 7.646603 6.987419 9.692984 8.242350 7.438916 3.845795 3.810490 1.777922 0.000000 2.547541 6.031652 8.747433 8.430218 7.554222 3.313141 3.362006 2.193546 2.174674 1.094137 4.498722 4.438465 4.987954 5.405370 7.938683 9.074305 7.267302 7.092188 10.066976 8.753670 6.619466 3.966699 2.698691 2.661352 2.390627 0.000000 3.327428 5.504028 8.138979 7.288781 7.364222 2.739334 2.815498 2.163169 2.158538 1.096656 4.271515 4.179541 4.850483 5.252311 7.203230 8.236171 6.291448 6.640757 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5.701450 2.178135 4.226854 2.749685 1.103175 4.166578 4.670406 5.019796 2.719831 4.448028 4.851227 5.208006 3.933382 4.606581 6.602129 5.671751 6.391968 6.281494 4.859735 4.799346 2.669803 1.801267 0.000000 0.991584 4.544470 7.725873 7.979648 5.688995 3.055255 2.700161 2.028159 2.806177 2.683677 2.834126 3.452365 3.257631 3.450540 6.702833 7.575865 6.561215 5.508044 8.016449 7.296188 6.068973 3.731585 2.874807 3.871079 2.403627 2.813326 3.732287 3.411681 4.557187 3.969697 3.021083 4.159914 0.000000 7.919210 4.087220 2.473353 2.618371 4.314135 7.806532 6.581801 7.269796 8.947446 8.464149 6.332539 8.197078 7.300588 5.540241 2.116202 1.107420 2.833297 3.461628 2.166918 2.158887 4.243883 5.792737 6.725433 9.630887 9.632305 9.307162 8.270074 9.241914 8.314688 7.615733 6.032163 5.737467 8.526711 0.000000 5.411346 2.829193 3.389699 2.052161 4.044390 5.595130 4.268022 4.542346 6.409966 5.614035 4.628662 6.444721 5.857871 4.187218 2.198405 2.814260 1.101130 2.906544 4.232950 2.664300 2.181566 3.429411 3.808314 7.084649 7.171515 6.367888 5.329814 7.412850 6.814863 6.562245 4.406552 4.961494 6.163325 3.178161 0.000000 7.012396 3.040301 3.589765 5.071088 3.269633 6.677267 5.645755 6.682222 8.008833 7.974347 4.747024 6.514653 5.327162 3.898882 2.923537 2.206909 4.338946 2.762972 1.107507 2.803421 5.385049 5.246626 6.567408 8.791006 8.441142 8.866579 8.120371 7.462220 6.585342 5.259967 4.692030 3.554196 7.311180 3.101199 4.456247 0.000000 8.538095 4.467666 3.896324 5.019054 4.641197 7.987097 6.989788 8.035462 9.341561 9.247637 6.306333 7.926419 6.890779 5.561033 3.517139 2.188004 4.793382 4.049479 1.104871 2.817384 6.092241 6.383416 7.800989 10.026777 9.897488 10.181060 9.223786 8.939161 7.853774 6.874831 6.325639 5.321388 8.905892 2.481043 4.951747 1.783206 0.000000 7.984959 4.020101 2.607424 4.619222 3.334378 8.142184 6.941146 7.731202 9.375696 9.114468 6.138110 8.126769 6.897806 5.037387 2.737245 2.199628 4.247780 3.121226 1.103831 3.519020 5.235763 6.483138 7.401758 10.202938 9.816900 9.925225 9.216957 9.059536 8.288358 6.858907 5.555309 4.744725 8.427323 2.536678 4.749918 1.796437 1.786950 0.000000 7.767097 4.080883 4.602653 4.303069 5.348437 6.611304 5.766253 6.876849 7.923637 7.807471 5.593988 6.853420 6.231404 5.347776 3.559610 2.175240 4.105755 4.263567 2.716538 1.105630 5.586439 4.894258 6.634293 8.422008 8.692657 8.817498 7.544022 7.957037 6.671368 6.557621 6.184860 5.538564 8.168504 2.533484 3.719980 3.014232 2.525285 3.753059 0.000000 5.997344 2.474972 4.274214 4.139096 4.245488 4.976261 4.021291 5.146556 6.274608 6.152249 3.841774 5.274241 4.600639 3.675671 2.894026 2.207798 3.359773 3.073970 2.896914 1.104190 4.600410 3.221813 4.986959 6.877039 6.990852 7.151380 6.015753 6.364673 5.273513 5.050995 4.523965 4.034544 6.381081 3.093356 2.795713 2.707486 3.299596 3.887376 1.787559 0.000000 6.876228 3.617301 4.136643 2.969807 5.061877 6.063259 5.049253 5.863274 7.171290 6.754808 5.253274 6.672902 6.171085 5.030827 2.933490 2.205730 2.788728 3.838331 3.516322 1.103654 4.244682 4.046805 5.414364 7.677464 8.023226 7.694437 6.369172 7.762277 6.690868 6.745063 5.653089 5.546806 7.435302 2.457372 2.178064 3.859571 3.773981 4.372364 1.779206 1.795732 0.000000 5.478802 4.324831 3.936405 2.665042 4.619915 6.860936 5.458409 4.968111 7.232332 6.018228 5.927665 7.875989 7.280038 5.289761 3.535380 4.779684 2.165875 4.013476 6.073313 5.107161 1.103011 4.945756 3.917423 7.979103 7.843759 6.382271 5.812931 8.650401 8.503161 8.017904 4.947636 6.136398 6.431154 4.901523 2.527095 6.348661 6.941021 6.209505 6.157050 5.237193 4.616003 0.000000 4.098072 2.935348 3.541985 3.441409 3.170901 5.773448 4.284887 3.864001 6.242125 5.204851 4.451500 6.589298 5.806442 3.643884 2.925783 4.353539 2.204401 2.703428 5.355277 4.749514 1.106438 4.026338 2.982101 7.142745 6.694971 5.618067 5.301358 7.309947 7.307797 6.459467 3.189800 4.472642 5.000638 4.842406 2.528755 5.356955 6.356383 5.482397 5.851748 4.574206 4.604552 1.790160 0.000000 5.825040 4.035988 2.655133 2.797928 3.425412 7.486358 5.984777 5.657173 8.023525 6.971985 6.001074 8.233914 7.331956 4.965538 2.814606 4.296775 2.190154 3.203337 5.286973 5.128020 1.104852 5.608732 4.749449 8.905141 8.484806 7.354240 6.988765 8.998243 8.883989 7.862631 4.563341 5.560509 6.716274 4.426824 3.101480 5.600366 6.251396 5.133876 6.151664 5.306792 4.973063 1.790499 1.794134 0.000000 6.782545 3.663635 0.997722 3.618250 2.057681 7.983907 6.533898 6.753676 8.888264 8.238126 5.953206 8.286145 7.061393 4.607090 2.018407 3.121757 3.042263 2.293288 3.347888 4.503675 3.240630 6.202887 6.166335 9.829442 9.258770 8.814178 8.401517 9.107036 8.779566 7.244587 4.554732 4.664411 7.441301 3.356540 3.980799 3.720118 4.336598 2.784445 5.284585 4.751351 4.903980 4.257009 3.538140 2.719871 0.000000 7.646941 4.735538 2.245774 0.995478 4.550759 8.365230 6.960903 7.085483 9.168673 8.271506 7.017528 9.084326 8.253106 6.121650 2.510169 3.138670 1.986085 3.902605 4.371635 4.010301 2.712690 6.227524 6.228025 9.898924 9.842004 8.885131 8.027262 10.037669 9.456446 8.755831 6.168731 6.599678 8.470204 2.625203 2.856011 5.123498 4.992961 4.334737 4.767995 4.710869 3.700127 3.043020 3.728308 2.625815 3.109187 0.000000 0.5271483 0.1695514 0.1577150 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= 254 254 254 254 254 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 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= 15576 NPrTT= 78331 LenC2= 13789 LenP2D= 43325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.45D-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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1015.60107824874 -1015.62129554898 -0.020217300238 -1015.96751287787 -0.346217328889 -1015.69619357481 0.271319303051 -1016.07246875902 -0.376275184210 -1016.09871740562 -0.026248646597 -1016.10014142797 -0.001424022346 -1016.10027408999 -0.000132662019 -1016.10027677484 -0.000002684854 -1016.10073414489 -0.000457370045 -1016.10073392993 0.000000214958 -1016.10073485006 -0.000000920129 -1016.10073504771 -0.000000197658 -1016.10073510041 -0.000000052699 -1016.10073510582 -0.000000005407 -1016.10073510612 -0.000000000296 -1016.10073510617 -0.000000000050 -1016.10073510616 0.000000000006 -1016.10073511 18 1.012762358063e+03 -6.129136418276e+03 2.223256049933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584758317. IVT= 229242 IEndB= 229242 NGot= 13421772800 MDV= 12845904144 LenX= 12845904144 LenY= 12845836103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.28970040e-01 2.53093604e-01 -4.27777733e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020010397 0.008565116 0.022122653 0.003063932 -0.008678931 -0.019456466 0.010613452 -0.031444753 -0.001791918 0.030375091 0.008471916 -0.009341597 0.002802686 0.012393701 0.036722113 -0.003689539 0.011273166 0.004057178 0.007575232 -0.012087311 -0.019676399 0.009223164 -0.018351821 -0.009459315 -0.009362577 -0.006111465 -0.005581680 -0.007115077 -0.004211967 -0.001667352 0.010698669 -0.010051142 0.003319017 -0.000828491 0.011468446 -0.011578739 -0.000366110 0.010697978 0.001447935 -0.024068297 0.020371403 0.013560820 0.009118771 0.003824623 0.002345911 -0.003742864 0.010864088 -0.019170174 -0.006035888 -0.004455838 0.004850719 0.007151753 -0.012224767 -0.036736331 -0.002843740 -0.000813969 0.008105713 0.000294261 -0.001045411 -0.001816210 -0.002157444 -0.001175741 0.007609153 0.009716570 -0.006161997 -0.001231427 0.007680955 -0.007074171 -0.004680379 -0.005637324 0.000149617 -0.004649249 -0.005131282 0.006032956 0.007955755 -0.000103429 -0.004257618 0.004674807 0.002023620 -0.003565469 -0.003307120 -0.010991899 0.001162272 0.001111802 -0.002124808 0.008462767 -0.007269060 0.000980069 0.009818547 0.001862539 0.001873956 -0.004478993 0.009253112 0.000756233 0.004145888 0.005273108 0.009821958 0.001277013 0.013119925 -0.001346329 -0.011081425 -0.001691848 -0.009110054 0.010919524 0.003413062 -0.003774760 0.004913821 0.005882492 0.001627688 0.002509931 -0.004567312 0.005623051 -0.002614488 0.004510350 0.004025557 0.003657282 -0.002906405 -0.005896679 0.003576014 0.002566231 -0.004187591 -0.003647228 -0.003814007 -0.005671796 -0.002993225 -0.005858527 -0.005979607 0.000408997 0.005489203 0.005185751 0.002732815 0.003631689 0.002420629 0.009874464 0.013547735 -0.002477067 -0.011044613 -0.010181508 0.036736331 0.009858033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.14130035221 -1016.14131292758 -0.000012575373 -1016.14131270121 0.000000226366 -1016.14131308010 -0.000000378885 -1016.14131308287 -0.000000002769 -1016.14131308843 -0.000000005558 -1016.14131308898 -0.000000000553 -1016.14131308898 -0.000000000006 -1016.14131309 8 1.011267759992e+03 -6.099376669088e+03 2.209277078466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584758317. IVT= 229242 IEndB= 229242 NGot= 13421772800 MDV= 12845904144 LenX= 12845904144 LenY= 12845836103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.825300 -18.780144 -18.769633 -18.763515 -18.749281 -13.996023 -10.041121 -9.974036 -9.971583 -9.962314 -9.952714 -9.939473 -9.937970 -9.933502 -9.929035 -9.921906 -9.908361 -9.905546 -9.885010 -9.877599 -9.874938 -1.027834 -0.955349 -0.939276 -0.935443 -0.911865 -0.864660 -0.757296 -0.735579 -0.718148 -0.689221 -0.670043 -0.658948 -0.630373 -0.610059 -0.606893 -0.555967 -0.544286 -0.538395 -0.531131 -0.505703 -0.502301 -0.484305 -0.457880 -0.457616 -0.453888 -0.436260 -0.425957 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29.117683 29.118216 22.049018 15.954837 15.958436 15.957642 15.959905 15.959528 15.957119 15.958183 15.959047 15.954263 15.954976 15.956339 15.958813 15.955529 15.956532 15.956600 2.469765 2.609973 2.462017 2.584550 2.661307 1.701519 1.561117 1.562827 1.604657 1.503189 1.644702 1.582345 1.601072 1.353609 1.620507 1.671803 1.522769 1.507472 1.397190 1.402097 1.684050 1.527635 1.367273 1.227603 1.401475 1.614795 1.586805 1.365360 1.136370 1.524243 1.299713 1.341080 1.253418 1.332836 1.294348 1.518556 1.597662 1.133747 1.458043 1.515054 1.374957 1.345984 1.360441 1.234090 1.487042 1.269636 1.473491 1.830081 1.674970 1.438288 2.012272 1.629953 2.138799 2.100980 2.110656 1.805313 2.235414 1.903468 2.278771 1.731886 2.356670 1.612880 1.402851 1.996885 1.672989 1.548376 1.291919 1.546589 1.510682 1.285932 1.161187 1.596704 1.397458 1.471651 1.570658 1.492477 1.515726 1.406392 1.244710 1.332569 1.453553 1.407672 1.333402 1.220923 1.468425 1.257506 1.805605 1.329477 1.120267 1.256981 1.156949 1.400982 1.500461 1.524075 1.475441 1.310567 1.364748 1.351051 1.430496 1.374698 1.619655 1.724089 1.708524 1.469472 1.428638 1.492370 1.591201 1.635837 1.349467 1.829646 1.603892 2.182868 1.484929 1.481338 1.648551 1.764264 1.393989 2.018975 2.042141 2.118307 2.296299 1.843760 2.038568 1.906664 2.017809 2.102503 2.027656 2.244775 2.100563 2.129864 2.653887 2.425256 1.673177 1.987106 1.897827 2.193279 2.099046 2.205177 2.095167 2.182076 2.292651 2.296266 2.027782 2.082763 1.985139 1.868336 2.092115 2.008396 2.075495 2.048124 1.970187 2.522867 2.518030 2.096013 2.284300 2.142539 2.481670 2.378253 2.345637 2.355752 2.526235 2.631727 2.664519 2.708422 2.564756 2.815376 2.939561 2.784603 2.694667 2.971643 2.951744 3.012411 2.966665 2.889324 2.873513 2.954676 3.006138 2.864017 2.886453 2.876834 3.029649 2.909816 2.841222 2.823629 2.821312 2.685925 2.815354 2.825336 2.900652 2.929888 2.729705 2.794868 2.724219 2.724992 2.790130 2.713435 2.685389 2.751416 2.706722 2.731895 2.810555 2.804476 2.843085 2.705272 2.831397 3.274775 2.729806 2.766101 2.834299 2.997573 3.063817 3.036759 4.093633 4.891140 4.984471 4.957882 5.200589 5.389401 57.409893 57.410519 57.408735 57.402462 57.406909 57.404505 57.404329 57.394604 57.402182 57.389993 57.383742 57.389459 57.391834 57.374191 57.391878 80.072246 105.849051 105.847877 105.848196 105.840528 105.841894 1.011267759992D+03 PT24168.600S 2017-04-17T04:20:13.000+02:00 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.412045 -0.238095 -0.456685 -0.431632 -0.216360 -0.090954 -0.292518 -0.179891 -0.395991 -0.471327 0.462481 -0.427094 -0.450713 -0.459131 0.271076 -0.120342 -0.138341 0.133974 -0.759042 -0.731925 -0.749834 0.259436 0.226303 0.233435 0.203948 0.247933 0.224303 0.211009 0.237623 0.260251 0.214976 0.250291 0.341895 0.278459 0.228690 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1.42432 1.43620 1.56828 1.71727 1.71899 1.72244 1.79018 1.80939 22.36918 22.39308 22.49649 22.54430 22.55197 22.57328 22.58534 22.60643 22.63281 22.64030 22.65112 22.65658 22.66957 22.68473 22.72116 31.54455 41.50204 41.51441 41.52021 41.55621 41.56774 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 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.442117 -0.264949 -0.495433 -0.434348 -0.263702 -0.118166 -0.285818 -0.130861 -0.396481 -0.481011 0.456656 -0.410115 -0.443025 -0.445149 0.123859 -0.004712 -0.093057 0.157240 -0.738242 -0.749571 -0.743913 0.259576 0.246624 0.239382 0.166931 0.253454 0.227148 0.200441 0.237548 0.257194 0.271126 0.245938 0.341299 0.237256 0.243428 0.208567 0.217382 0.243748 0.209991 0.238853 0.240945 0.241225 0.219924 0.227163 0.371584 0.356189 0.00000 -1.72999920e+00 8.05952923e-01 2.64865803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3972 2.0485 0.6732 4.8975 -121.6722 -124.3533 -136.8020 -0.2575 0.4478 2.0630 5.9369 3.2559 -9.1928 -0.2575 0.4478 2.0630 -120.2673 24.1858 8.2038 -20.9260 20.3949 22.1264 -21.6450 16.1867 10.3449 -37.1491 -6573.1415 -1745.5916 -1130.0371 179.5224 44.2954 145.3706 -12.9361 47.4097 -23.3839 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AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2199 CBGUSER 000010197 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29661.inp" -scrdir="/scratch/" chk=000010197-Freq.chk nprocshared=24 mem=100GB #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 000010197 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000402 0.000101 0.068936 0.025512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.017324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.6905008211 260 604 260 81 81 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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082965 0.000000 7.032503 3.674407 0.000000 7.161189 4.366790 2.759164 0.000000 5.179609 2.326891 2.678187 4.674047 0.000000 3.299212 4.380654 7.938356 7.644690 6.444330 0.000000 2.536806 3.020834 6.500191 6.292388 5.064570 1.511952 0.000000 1.475437 3.731145 6.792870 6.446188 5.362244 2.452708 1.563743 0.000000 3.124657 5.451074 8.882760 8.432279 7.351408 1.488654 2.447544 2.431728 0.000000 2.509950 5.135053 8.207199 7.536966 6.897979 2.391208 2.422219 1.547950 1.548875 0.000000 2.867103 2.420465 6.076291 6.509538 4.213272 2.396329 1.524725 2.630022 3.500933 3.736504 0.000000 3.971161 4.665480 8.333634 8.447541 6.565984 1.491279 2.449533 3.568231 2.548252 3.718981 2.382118 0.000000 3.661698 3.586030 7.211589 7.742832 5.240563 2.380460 2.371304 3.550354 3.535200 4.283064 1.359022 1.521516 0.000000 3.226002 1.513419 4.869870 5.791978 2.752461 3.835528 2.648552 3.308608 4.814100 4.721558 1.494952 3.838065 2.553606 0.000000 6.044497 2.435020 1.478098 2.450499 2.457209 6.567250 5.166433 5.614469 7.570113 6.973684 4.843712 7.007449 5.989737 3.828749 0.000000 7.031535 3.075772 2.438615 2.981889 3.548955 6.857525 5.643328 6.426429 8.044533 7.659426 5.281385 7.164061 6.217709 4.497320 1.567677 0.000000 5.765448 2.995299 2.432882 1.467444 3.506093 6.399287 4.980443 5.134069 7.195455 6.347210 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5.039099 3.373502 2.231974 1.100809 3.411816 2.226815 3.225373 4.533785 4.361440 3.513453 5.041426 5.990975 4.338293 4.410514 6.925253 5.635268 3.844410 2.390646 0.000000 4.189504 6.356210 9.757178 9.103287 8.357647 2.157299 3.339381 3.400505 1.104890 2.212795 4.449817 3.100742 4.346662 5.819660 8.399899 8.764353 7.953167 7.658652 9.434181 7.811847 7.930690 3.855715 4.271071 0.000000 3.027425 5.885409 9.366412 9.172208 7.572654 2.172356 3.052843 2.881046 1.120627 2.208029 3.732721 2.670998 3.563733 4.985813 8.124255 8.680545 7.860206 7.115199 9.184012 7.987808 7.642758 3.980087 3.939985 1.788347 0.000000 2.652915 5.935198 8.846148 8.190765 7.476663 3.363987 3.399197 2.206128 2.229802 1.102266 4.567414 4.552954 5.091776 5.427280 7.707986 8.527674 7.012309 6.957086 9.372308 7.940929 6.486515 3.978803 2.713487 2.741233 2.473701 0.000000 3.426316 5.376242 8.241878 7.211994 7.270616 2.801540 2.809070 2.182722 2.187936 1.105171 4.296052 4.269831 4.913118 5.255949 6.967268 7.556825 6.169613 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1.106438 4.026338 2.982101 7.142746 6.694972 5.618067 5.301358 7.309948 7.307798 6.459468 3.189800 4.472642 5.000638 4.842406 2.528755 5.356955 6.356383 5.482397 5.851748 4.574206 4.604552 1.790160 0.000000 5.825040 4.035987 2.655133 2.797928 3.425412 7.486358 5.984777 5.657173 8.023525 6.971985 6.001074 8.233914 7.331956 4.965538 2.814605 4.296775 2.190153 3.203337 5.286973 5.128020 1.104851 5.608732 4.749448 8.905141 8.484807 7.354240 6.988765 8.998243 8.883990 7.862632 4.563342 5.560509 6.716274 4.426823 3.101480 5.600367 6.251396 5.133876 6.151664 5.306792 4.973062 1.790498 1.794134 0.000000 6.782545 3.663635 0.997722 3.618251 2.057682 7.983908 6.533899 6.753676 8.888264 8.238126 5.953206 8.286146 7.061393 4.607091 2.018408 3.121758 3.042263 2.293288 3.347888 4.503675 3.240630 6.202887 6.166334 9.829442 9.258771 8.814178 8.401517 9.107036 8.779567 7.244588 4.554732 4.664411 7.441301 3.356540 3.980799 3.720118 4.336598 2.784445 5.284585 4.751352 4.903979 4.257009 3.538140 2.719871 0.000000 7.646940 4.735537 2.245775 0.995479 4.550759 8.365230 6.960903 7.085483 9.168674 8.271505 7.017527 9.084326 8.253106 6.121650 2.510169 3.138669 1.986085 3.902605 4.371635 4.010301 2.712689 6.227523 6.228024 9.898924 9.842004 8.885131 8.027262 10.037669 9.456446 8.755831 6.168731 6.599677 8.470204 2.625202 2.856010 5.123498 4.992961 4.334737 4.767995 4.710869 3.700126 3.043020 3.728307 2.625815 3.109187 0.000000 C15H25NO5 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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,13,10,12,9,14,16,17,11,8,7,18,15,6,4,1,5,3,2/E:(1,2)/CRV:4.3,11.3,14.3,19.1/rA:46OOOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s6;s8s9;s7;s6;s11s12;s2s11;s3;s15;s4s15;s2s5s15;s16;s16;s17;s7;s8;s9;s9;s10;s10;s12;s12;s13;s14;s14;s1;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5271483 0.1695514 0.1577150 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= 15576 NPrTT= 78331 LenC2= 13789 LenP2D= 43325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.45D-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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1015.68565118817 -1015.68478884198 0.000862346195 -1015.99719277915 -0.312403937178 -1015.65751806984 0.339674709312 -1016.10137620079 -0.443858130952 -1016.13902831879 -0.037652118002 -1016.14129097542 -0.002262656623 -1016.14147497289 -0.000183997472 -1016.14147820815 -0.000003235262 -1016.14125091260 0.000227295548 -1016.14124943551 0.000001477095 -1016.14125168747 -0.000002251958 -1016.14125166414 0.000000023327 -1016.14125175154 -0.000000087404 -1016.14125175758 -0.000000006037 -1016.14125175797 -0.000000000391 -1016.14125175798 -0.000000000012 -1016.14125175797 0.000000000017 -1016.14125176 18 1.011267939552e+03 -6.099376484724e+03 2.209276792593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584758753. IVT= 229678 IEndB= 229678 NGot= 13421772800 MDV= 12845903708 LenX= 12845903708 LenY= 12845835667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 13421772076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542472. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.21D+02 5.52D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 6.25D+01 1.99D+00. 138 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 8.99D-02 2.73D-02. 138 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.82D-05 2.93D-04. 78 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.99D-09 4.00D-06. 3 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.78D-13 3.32D-08. 1 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.82D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.178 -12.303 176.496 -6.489 -3.434 157.486 323.498 -42.250 283.542 -13.236 -9.771 291.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2910S 2017-04-17T04:22:22.000+02:00 -18.82530 -18.78014 -18.76964 -18.76352 -18.74928 -13.99602 -10.04112 -9.97403 -9.97159 -9.96231 -9.95272 -9.93947 -9.93797 -9.93351 -9.92905 -9.92193 -9.90837 -9.90554 -9.88501 -9.87759 -9.87492 -1.02784 -0.95535 -0.93928 -0.93544 -0.91186 -0.86466 -0.75730 -0.73558 -0.71815 -0.68922 -0.67005 -0.65895 -0.63038 -0.61005 -0.60690 -0.55597 -0.54429 -0.53840 -0.53113 -0.50571 -0.50230 -0.48431 -0.45788 -0.45762 -0.45389 -0.43626 -0.42596 -0.42246 -0.41285 -0.40642 -0.40109 -0.39366 -0.39028 -0.37929 -0.37282 -0.36436 -0.35710 -0.35013 -0.34440 -0.34162 -0.33696 -0.33467 -0.33411 -0.32659 -0.32053 -0.31976 -0.30890 -0.30342 -0.29723 -0.29132 -0.28838 -0.28209 -0.27587 -0.27458 -0.24769 -0.23680 -0.23216 -0.22990 -0.20979 -0.16873 -0.06229 -0.04702 0.02208 0.03376 0.03958 0.06700 0.07522 0.08100 0.08642 0.08799 0.09248 0.10023 0.10487 0.10725 0.11371 0.11679 0.12383 0.12933 0.13310 0.13561 0.14063 0.14487 0.14602 0.15053 0.15509 0.15815 0.16087 0.16659 0.17231 0.17313 0.17510 0.17811 0.17990 0.18809 0.19136 0.19727 0.20243 0.20520 0.20992 0.21922 0.22296 0.22676 0.23559 0.23639 0.24158 0.24599 0.25129 0.27062 0.27118 0.27646 0.28652 0.29002 0.29625 0.30282 0.30412 0.31357 0.32791 0.33660 0.34310 0.34739 0.35416 0.36122 0.36358 0.37038 0.37465 0.37893 0.39107 0.39587 0.39757 0.40390 0.41068 0.41861 0.42958 0.43397 0.44201 0.45758 0.45989 0.47322 0.47827 0.48278 0.48892 0.50563 0.51073 0.51586 0.53030 0.53802 0.54629 0.55814 0.56485 0.57753 0.58880 0.62679 0.62938 0.64148 0.66327 0.67172 0.69329 0.69631 0.71317 0.73559 0.77156 0.78096 0.80486 0.81377 0.81859 0.85040 0.86194 0.86879 0.87509 0.88667 0.89498 0.91163 0.91820 0.91863 0.93040 0.94068 0.94764 0.95929 0.97757 0.98670 0.99479 0.99777 1.00383 1.03801 1.03931 1.06001 1.06283 1.06847 1.07332 1.08418 1.09414 1.09899 1.11593 1.13440 1.13681 1.14356 1.15133 1.16142 1.16415 1.17592 1.19462 1.21771 1.23309 1.25104 1.26285 1.30583 1.31473 1.32956 1.34453 1.36280 1.42433 1.43620 1.56826 1.71726 1.71899 1.72244 1.79020 1.80938 22.36916 22.39308 22.49648 22.54430 22.55197 22.57328 22.58534 22.60642 22.63281 22.64029 22.65112 22.65658 22.66957 22.68473 22.72114 31.54455 41.50204 41.51441 41.52021 41.55620 41.56774 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.442130 -0.264971 -0.495484 -0.434318 -0.263692 -0.118034 -0.285794 -0.130664 -0.396526 -0.481256 0.456573 -0.410257 -0.442898 -0.445290 0.124389 -0.004763 -0.093248 0.157097 -0.738162 -0.749512 -0.743947 0.259490 0.246551 0.239409 0.166971 0.253502 0.227202 0.200465 0.237579 0.257205 0.271184 0.245978 0.341304 0.237249 0.243394 0.208525 0.217351 0.243709 0.209968 0.238823 0.240906 0.241234 0.219950 0.227166 0.371578 0.356193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.100826 -0.264971 -0.123906 -0.078125 -0.263692 -0.118034 -0.026304 0.115888 0.009855 -0.000552 0.456573 0.027787 -0.185693 0.071871 0.124389 0.232486 0.150146 0.157097 -0.068577 -0.059814 -0.055597 0.00000 1.79142988e+00 -6.79191937e-01 2.07598179e-01 2.12177559e+02 -1.23033431e+01 1.76495855e+02 -6.48889327e+00 -3.43393149e+00 1.57485868e+02 -15.0403 -5.3725 -1.6843 0.0004 0.0005 0.0007 10.8751 20.9230 42.9809 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 -6.3965 20.5396 42.9404 49.0934 61.4152 72.0933 80.9387 90.4414 136.0441 161.7709 172.0655 177.3074 198.5829 213.3899 222.5249 232.0131 237.5376 239.9092 268.2337 280.7390 285.1480 301.0549 317.6510 330.8439 358.3014 376.3684 389.2346 396.9825 422.2044 442.8682 465.2085 491.5886 503.4304 523.2551 546.2821 584.9582 587.8275 657.9927 696.3566 700.6896 719.1984 773.2483 796.3622 810.3478 828.6764 855.5543 862.4746 867.5270 881.5012 900.1802 921.4719 936.2034 945.2636 955.7647 958.9855 966.6115 984.9391 998.1209 999.0845 1003.5623 1029.6729 1035.8577 1068.4730 1087.8917 1109.5364 1111.0601 1125.5220 1131.6734 1151.8561 1152.1958 1163.7303 1182.1866 1184.7773 1186.9761 1190.8283 1214.2844 1222.5059 1234.1099 1241.1596 1250.8187 1289.2050 1292.8540 1297.1562 1306.5642 1318.1852 1319.8316 1331.8157 1337.6299 1343.5200 1362.4541 1368.3578 1377.7807 1379.1112 1385.9586 1396.9014 1449.7436 1461.7519 1465.0994 1468.6633 1476.3204 1477.5317 1478.9826 1482.7115 1496.2351 1510.7566 1592.4827 1669.9254 2847.8267 2922.7230 2959.7050 2965.8180 2973.0027 2981.8047 2987.3311 3010.6850 3011.8892 3014.6557 3029.0532 3065.3493 3067.6469 3076.1698 3083.7575 3083.9066 3084.9936 3088.7184 3093.7819 3096.5202 3100.7039 3158.7471 3448.2331 3501.6366 3548.5760 4.2318 4.4547 4.5277 3.9424 3.7739 3.9046 3.5385 4.5262 4.3200 3.6706 3.6395 2.7030 4.0635 3.8756 1.0876 1.5072 1.1512 1.6333 1.4164 2.3052 4.7010 2.7630 3.2577 2.4463 3.5733 3.6518 2.4518 2.7829 1.4913 2.5041 2.5173 3.4976 3.5846 1.2006 3.9241 4.5876 4.4792 3.8913 4.1110 4.2063 2.7992 2.8663 4.8439 2.1282 1.9803 4.5221 3.0211 3.6423 2.6040 2.0418 1.2015 2.0520 2.0417 2.3671 2.1587 1.9200 2.1067 1.7986 3.1487 1.8812 1.8305 1.7447 2.5433 2.3337 2.2136 1.9687 2.4256 2.5625 1.3364 2.0265 1.4551 2.0713 1.5916 2.1846 1.4120 1.7616 1.4926 1.2231 1.4921 1.5198 1.3733 1.4297 1.4488 1.4240 1.3652 1.5070 2.3010 1.3752 1.5839 1.5975 1.2270 1.2180 1.1574 1.2319 1.2060 1.0931 1.0818 1.0516 1.0543 1.0485 1.0483 1.0827 1.0495 1.0507 1.0833 9.6786 7.7202 1.0731 1.0643 1.0844 1.0959 1.0378 1.0368 1.0359 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