Gaussian 09 GINC-KIMIK2035 CBGUSER 000254386 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.14679999999987 0 1 AuxInfo=1/0/N:13,12,19,16,11,10,8,6,7,9,18,15,17,14,4,5,3,1,2/CRV:13.3,14.3,16.1,17.1/rA:45OOO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s10;s9;s11;s1s3;s2s14;s15;s2s5;s4s17;s18;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25434.inp" -scrdir="/scratch/" chk=000254386.chk nprocshared=4 mem=7GB #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 000254386 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 19 19 19 9 14 15 17 14 18 45 17 7 8 20 21 9 22 23 10 24 25 12 26 11 27 28 13 29 30 31 32 33 34 35 36 15 16 37 38 39 40 18 19 41 42 43 44 1.485 1.3651 1.4558 1.3791 1.2065 1.4187 0.9875 1.2044 1.5334 1.5342 1.1073 1.1091 1.529 1.1073 1.1107 1.5345 1.107 1.1073 1.5186 1.1126 1.5352 1.1073 1.107 1.527 1.1075 1.1077 1.0999 1.0961 1.0968 1.0959 1.0961 1.0957 1.5352 1.5137 1.1177 1.1002 1.1003 1.0987 1.539 1.519 1.1186 1.098 1.1018 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 18 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 1 1 1 7 7 12 8 8 8 11 11 27 10 10 10 13 13 29 9 9 9 31 31 32 11 11 11 34 34 35 1 1 3 2 2 2 14 14 16 15 15 15 38 38 39 2 2 5 4 4 4 17 17 19 18 18 18 42 42 43 1 2 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 45 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 12 26 12 26 26 11 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 15 15 14 16 37 16 37 37 38 39 40 39 40 40 5 18 18 17 19 41 19 41 41 42 43 44 43 44 44 118.444 118.2625 111.2408 111.4082 110.1526 109.4221 109.8765 109.9483 105.8834 111.904 110.3113 109.8177 109.6583 109.1552 105.8058 111.2986 109.9971 109.8877 109.8641 109.8061 105.8429 102.6024 107.2508 107.2228 113.9886 113.1862 111.7589 111.4835 109.9622 110.0275 109.7673 109.7827 105.6535 111.6723 109.8933 109.8649 109.7027 109.6851 105.8565 110.877 111.6466 111.8841 107.2281 107.1621 107.8061 111.6376 111.6109 111.2035 107.3308 107.4232 107.4026 123.2439 108.1765 128.5653 106.1299 104.9802 109.5421 112.2221 109.9759 113.5828 111.5649 110.9556 111.1906 107.9943 106.7487 108.2051 122.6048 107.934 129.4606 108.3897 112.7458 103.0399 108.502 111.0994 112.9393 112.6685 111.537 110.6993 106.8504 107.2053 107.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 17 17 17 15 15 45 45 45 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 7 7 7 26 26 26 8 8 8 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 3 3 3 2 2 2 14 14 14 37 37 37 2 2 2 5 5 5 4 4 4 17 17 17 41 41 41 1 1 1 1 1 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 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 18 18 18 9 9 9 14 14 15 15 15 17 17 18 18 18 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 12 26 3 15 14 16 37 5 18 17 19 41 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 12 26 1 12 26 1 12 26 11 27 28 11 27 28 11 27 28 31 32 33 31 32 33 31 32 33 13 29 30 13 29 30 13 29 30 34 35 36 34 35 36 34 35 36 2 16 37 2 16 37 38 39 40 38 39 40 38 39 40 4 19 41 4 19 41 42 43 44 42 43 44 42 43 44 156.0508 -83.5754 36.5996 -0.2832 -179.0151 -88.0634 152.9288 30.6228 -7.5373 172.1914 61.7093 -58.423 179.5101 178.954 -58.6717 57.5667 -58.8452 63.5291 179.7675 57.1641 179.5384 -64.2232 -179.9791 58.0173 -58.124 57.6608 -64.3428 179.5159 -58.4948 179.5016 63.3603 -80.7152 163.6844 34.487 156.5385 40.9382 -88.2593 41.0534 -74.5469 156.2556 179.9359 57.9546 -58.0181 -57.9835 -179.9648 64.0624 58.0335 -63.9479 -179.9206 64.3956 -176.1055 -55.1776 177.2406 -63.2605 57.6674 -52.8471 66.6518 -172.4202 -179.9801 58.041 -58.0433 -57.8863 -179.8651 64.0506 57.8327 -64.1462 179.7695 -60.1056 60.0167 179.9334 61.9829 -177.8948 -57.9781 177.8541 -62.0236 57.8931 -178.4732 -64.3426 63.1271 2.8832 117.0138 -115.5165 49.3871 169.8552 -69.6619 -65.4464 55.0218 175.5047 169.0323 -70.4995 49.9834 139.7592 -97.4951 27.231 -40.5368 82.2089 -153.065 61.3441 -178.4868 -58.6887 -58.7236 61.4455 -178.7565 177.6461 -62.1848 57.6133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11334 LenP2D= 34601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.73D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00115 0.00251 0.00301 0.00310 0.00315 0.00338 0.00408 0.00478 0.00521 0.00537 0.00673 0.00693 0.01117 0.02206 0.02888 0.03350 0.03416 0.03435 0.03486 0.03495 0.03983 0.04223 0.04369 0.04771 0.04780 0.04805 0.04815 0.04842 0.05133 0.05210 0.05414 0.05481 0.05566 0.05596 0.05668 0.05747 0.05796 0.05840 0.05887 0.05901 0.06072 0.07898 0.08026 0.08104 0.08338 0.08393 0.08413 0.08442 0.08555 0.12216 0.12244 0.12263 0.12267 0.12292 0.15288 0.15767 0.15990 0.15997 0.16001 0.16002 0.16007 0.16016 0.16018 0.16042 0.16156 0.16271 0.16629 0.16873 0.17417 0.18104 0.19002 0.19250 0.20146 0.21781 0.21912 0.21954 0.22159 0.22425 0.23511 0.24965 0.25207 0.25416 0.25573 0.26386 0.28936 0.28974 0.29102 0.29129 0.29290 0.29654 0.29696 0.30449 0.30757 0.30983 0.31375 0.31770 0.31883 0.32369 0.32555 0.32733 0.32852 0.32864 0.32883 0.32888 0.32892 0.32902 0.32928 0.32960 0.33514 0.33640 0.33677 0.33707 0.33828 0.33832 0.33921 0.34065 0.34104 0.34128 0.34154 0.34354 0.34493 0.37858 0.43009 0.49462 0.50020 0.53002 0.93584 1.01983 RFO step: Lambda=-2.67713995D-08. 1 2 3 0.00221032 0.00000145 0.00000000 0.00000075 0.00000002 0.00000002 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 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 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 2.86748 2.61690 2.80673 2.62505 2.36096 2.76028 1.88127 2.37050 2.91798 2.91985 2.09746 2.09259 2.89904 2.09612 2.09428 2.91987 2.09885 2.09822 2.89760 2.09135 2.92146 2.09753 2.09780 2.91775 2.09642 2.09617 2.08467 2.08864 2.08721 2.09101 2.09084 2.08925 2.91167 2.89646 2.08836 2.08462 2.08337 2.08354 2.88887 2.92469 2.08520 2.08593 2.08543 2.08361 2.04807 2.02781 1.88027 1.96731 1.90909 1.90613 1.90791 1.91194 1.85826 1.98793 1.91374 1.92034 1.87646 1.89873 1.86201 1.97509 1.91004 1.90737 1.90649 1.90660 1.85436 1.84233 1.88827 1.85810 1.99777 1.94212 1.92717 1.97671 1.90882 1.90852 1.90636 1.90612 1.85325 1.97114 1.90516 1.90512 1.91195 1.91211 1.85470 1.93677 1.91664 1.93290 1.88360 1.90324 1.88939 1.93639 1.93728 1.94715 1.87713 1.88167 1.88142 2.18552 1.89771 2.19988 1.89834 1.86063 1.90385 1.96379 1.88638 1.94965 1.93229 1.91357 1.91662 1.90344 1.89495 1.90259 2.16568 1.95413 2.16310 1.90863 1.95259 1.85989 1.91545 1.90847 1.91776 1.93364 1.93566 1.89214 1.89141 1.89978 1.91088 2.65389 -1.48335 0.58812 -0.01611 3.11348 -1.25271 2.90885 0.80104 -0.11704 3.00045 0.50624 -1.61955 2.56727 3.13134 -1.04851 0.99425 -1.02547 1.07787 3.12063 1.00192 3.10526 -1.13516 3.12728 0.99676 -1.02718 1.00023 -1.13029 3.12896 -1.02977 3.12289 1.09895 -1.15668 3.05201 0.85205 3.00239 0.92790 -1.27207 0.99222 -1.08228 3.00094 3.13641 1.00584 -1.01673 -1.01427 3.13834 1.11578 1.00725 -1.12332 3.13730 1.05417 3.13521 -1.06219 3.10258 -1.09958 0.98621 -0.97289 1.10815 -3.08926 3.13874 1.00742 -1.01296 -1.01250 3.13937 1.11899 1.00735 -1.12396 3.13884 -1.03737 1.04873 -3.13577 1.09013 -3.10695 -1.00826 3.11826 -1.07883 1.01986 3.00266 -1.22314 0.93786 -0.15105 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-0.00003 0.00000 -0.00024 -0.00023 -0.00031 0.00043 0.00051 -0.00080 -0.00099 -0.00108 0.00015 0.00007 -0.00122 -0.00133 -0.00134 0.00070 0.00063 0.00058 0.00074 0.00067 0.00063 0.00074 0.00067 0.00062 0.00029 0.00030 0.00028 0.00024 0.00025 0.00023 0.00027 0.00028 0.00026 0.00050 0.00057 0.00067 0.00057 0.00064 0.00074 0.00056 0.00063 0.00073 -0.00019 -0.00018 -0.00018 -0.00022 -0.00020 -0.00020 -0.00019 -0.00018 -0.00018 0.00018 0.00022 0.00026 0.00029 0.00032 0.00036 0.00019 0.00022 0.00026 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00012 0.00011 0.00012 0.00175 0.00196 0.00195 0.00183 0.00204 0.00202 0.00070 0.00068 0.00069 0.00063 0.00061 0.00062 0.00075 0.00073 0.00074 0.00089 0.00092 0.00092 0.00082 0.00085 0.00085 -0.00054 -0.00053 -0.00049 -0.00058 -0.00057 -0.00053 -0.00051 -0.00050 -0.00046 2.86738 2.61690 2.80670 2.62497 2.36097 2.76029 1.88130 2.37053 2.91797 2.91986 2.09746 2.09259 2.89906 2.09611 2.09429 2.91988 2.09884 2.09821 2.89763 2.09135 2.92146 2.09754 2.09780 2.91776 2.09641 2.09617 2.08469 2.08863 2.08721 2.09102 2.09085 2.08925 2.91177 2.89645 2.08839 2.08462 2.08335 2.08354 2.88897 2.92468 2.08522 2.08593 2.08543 2.08361 2.04813 2.02784 1.88009 1.96731 1.90912 1.90614 1.90793 1.91191 1.85824 1.98797 1.91370 1.92031 1.87641 1.89881 1.86200 1.97507 1.91003 1.90738 1.90650 1.90660 1.85437 1.84249 1.88813 1.85819 1.99776 1.94207 1.92713 1.97673 1.90881 1.90850 1.90634 1.90613 1.85326 1.97111 1.90517 1.90512 1.91195 1.91212 1.85472 1.93676 1.91666 1.93283 1.88362 1.90322 1.88944 1.93636 1.93728 1.94716 1.87713 1.88168 1.88142 2.18555 1.89771 2.19986 1.89827 1.86078 1.90380 1.96391 1.88620 1.94968 1.93234 1.91346 1.91659 1.90346 1.89495 1.90267 2.16570 1.95417 2.16304 1.90862 1.95256 1.85993 1.91556 1.90835 1.91777 1.93353 1.93563 1.89222 1.89149 1.89975 1.91088 2.65365 -1.48359 0.58781 -0.01568 3.11398 -1.25351 2.90786 0.79997 -0.11690 3.00052 0.50502 -1.62089 2.56592 3.13203 -1.04788 0.99484 -1.02473 1.07854 3.12126 1.00266 3.10593 -1.13454 3.12756 0.99705 -1.02690 1.00047 -1.13004 3.12919 -1.02951 3.12317 1.09921 -1.15618 3.05258 0.85272 3.00296 0.92853 -1.27133 0.99278 -1.08165 3.00167 3.13622 1.00566 -1.01691 -1.01449 3.13814 1.11558 1.00706 -1.12350 3.13712 1.05436 3.13542 -1.06194 3.10287 -1.09925 0.98657 -0.97270 1.10837 -3.08899 3.13862 1.00731 -1.01309 -1.01263 3.13925 1.11885 1.00724 -1.12407 3.13871 -1.03726 1.04882 -3.13567 1.09023 -3.10686 -1.00817 3.11838 -1.07872 1.01997 3.00442 -1.22118 0.93980 -0.14923 1.90836 -2.21384 1.04125 -3.14107 -1.05105 -1.03834 1.06252 -3.13064 3.11951 -1.06281 1.02721 2.80741 -1.32774 0.77704 -0.35831 1.78972 -2.38869 1.13940 -3.04259 -0.94413 -0.98251 1.11868 -3.06604 -3.08158 -0.98038 1.11807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.008705 0.002210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.713207e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 18 18 19 19 19 9 14 15 17 14 18 45 17 7 8 20 21 9 22 23 10 24 25 12 26 11 27 28 13 29 30 31 32 33 34 35 36 15 16 37 38 39 40 18 19 41 42 43 44 1.5174 1.3848 1.4853 1.3891 1.2494 1.4607 0.9955 1.2544 1.5441 1.5451 1.1099 1.1073 1.5341 1.1092 1.1082 1.5451 1.1107 1.1103 1.5333 1.1067 1.546 1.11 1.1101 1.544 1.1094 1.1092 1.1032 1.1053 1.1045 1.1065 1.1064 1.1056 1.5408 1.5327 1.1051 1.1031 1.1025 1.1026 1.5287 1.5477 1.1034 1.1038 1.1036 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 15 18 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 1 1 1 7 7 12 8 8 8 11 11 27 10 10 10 13 13 29 9 9 9 31 31 32 11 11 11 34 34 35 1 1 3 2 2 2 14 14 16 15 15 15 38 38 39 2 2 5 4 4 4 17 17 19 18 18 18 42 42 43 1 2 4 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 45 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 12 26 12 26 26 11 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 15 15 14 16 37 16 37 37 38 39 40 39 40 40 5 18 18 17 19 41 19 41 41 42 43 44 43 44 44 117.346 116.1852 107.7314 112.7186 109.383 109.2133 109.3153 109.5461 106.4706 113.8999 109.6495 110.0272 107.5133 108.7894 106.6853 113.1642 109.4373 109.2843 109.2339 109.24 106.2468 105.5575 108.1901 106.4615 114.4635 111.2751 110.4187 113.2571 109.3673 109.3499 109.2262 109.2127 106.1832 112.9381 109.1578 109.1552 109.5466 109.556 106.2668 110.9689 109.8153 110.7468 107.9224 109.0476 108.2541 110.9469 110.9979 111.5637 107.5516 107.8115 107.7972 125.2213 108.7307 126.044 108.7668 106.6061 109.0826 112.5169 108.0815 111.7069 110.7118 109.6392 109.8144 109.0593 108.5729 109.0105 124.0845 111.9635 123.9366 109.3563 111.8753 106.5636 109.7469 109.3475 109.8796 110.7895 110.9049 108.4114 108.3699 108.8496 109.4855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 17 17 17 15 15 45 45 45 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 7 7 7 26 26 26 8 8 8 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 3 3 3 2 2 2 14 14 14 37 37 37 2 2 2 5 5 5 4 4 4 17 17 17 41 41 1 1 1 1 1 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 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 18 18 9 9 9 14 14 15 15 15 17 17 18 18 18 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 12 26 3 15 14 16 37 5 18 17 19 41 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 12 26 1 12 26 1 12 26 11 27 28 11 27 28 11 27 28 31 32 33 31 32 33 31 32 33 13 29 30 13 29 30 13 29 30 34 35 36 34 35 36 34 35 36 2 16 37 2 16 37 38 39 40 38 39 40 38 39 40 4 19 41 4 19 41 42 43 44 42 43 44 42 43 152.0567 -84.9898 33.6968 -0.9232 178.3891 -71.7751 166.6646 45.8963 -6.706 171.913 29.0052 -92.7936 147.0935 179.4123 -60.0751 56.9666 -58.7551 61.7574 178.7992 57.4059 177.9185 -65.0398 179.1799 57.11 -58.8531 57.3091 -64.7608 179.2761 -59.0017 178.9284 62.9653 -66.273 174.8673 48.8186 172.0242 53.1645 -72.8842 56.8498 -62.0099 171.9414 179.703 57.6302 -58.2542 -58.1134 179.8138 63.9295 57.7112 -64.3616 179.7541 60.3997 179.6342 -60.8592 177.7645 -63.001 56.5055 -55.7424 63.4921 -177.0013 179.8364 57.721 -58.0382 -58.0121 179.8726 64.1134 57.717 -64.3983 179.8425 -59.4369 60.0879 -179.6662 62.46 -178.0152 -57.7693 178.6629 -61.8123 58.4335 172.04 -70.081 53.7353 -8.6548 109.2242 -126.9595 59.6193 -180.0095 -60.2604 -59.5281 60.8431 -179.4078 178.692 -60.9368 58.8123 160.8018 -76.1263 44.4683 -20.5768 102.4951 -136.9102 65.3136 -174.2975 -54.0669 -56.2605 64.1284 -175.641 -176.5324 -56.1435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 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0.81645 0.88020 0.83983 0.02302 0.01596 0.08715 1.17429 0.81422 0.72514 0.60709 0.88033 0.87535 0.90474 0.09809 0.09992 0.18340 1.17429 0.81427 0.72488 0.59908 0.87817 0.87587 0.90643 0.12091 0.08266 0.18297 1.17419 0.81427 0.72570 0.69424 0.93693 0.86657 0.93402 0.24350 0.12680 0.23430 1.17423 0.81433 0.72641 0.67314 0.92012 0.88024 0.91876 0.22665 0.14798 0.22698 1.17454 0.81390 0.80769 0.21049 0.81877 0.76586 0.89805 0.07138 0.13072 0.06131 1.17439 0.81399 0.74421 0.59659 0.72954 0.95120 0.89161 0.03455 0.10749 0.05739 1.17418 0.81430 0.72638 0.69408 0.94601 0.90292 0.88643 0.22411 0.17788 0.16959 1.17461 0.81384 0.81513 0.21719 0.92160 0.79490 0.74506 0.05437 0.10633 0.12172 1.17439 0.81408 0.74727 0.55565 0.85974 0.78506 0.92524 0.12981 0.05525 0.11219 1.17420 0.81434 0.72824 0.67873 0.94014 0.93694 0.85753 0.22620 0.24076 0.11180 0.51492 0.28551 0.51270 0.27075 0.51273 0.28844 0.50957 0.26783 0.51513 0.29397 0.51473 0.28936 0.51080 0.25592 0.51449 0.28952 0.51488 0.29241 0.51510 0.28878 0.51501 0.28782 0.51078 0.23874 0.51160 0.26366 0.51131 0.26137 0.51509 0.27149 0.51494 0.27051 0.51568 0.26587 0.50050 0.23134 0.50854 0.25443 0.50727 0.25461 0.51053 0.24953 0.50695 0.23973 0.51066 0.26692 0.50611 0.23932 0.51022 0.24629 0.48508 0.16748 2.9355 -2.3566 0.0787 3.7653 -124.3844 -116.0322 -112.8078 2.2339 2.2867 -4.2420 -6.6429 1.7093 4.9337 2.2339 2.2867 -4.2420 29.3001 -31.9675 10.9728 -7.1034 -49.8315 -33.9949 -25.1713 -2.4347 -7.1710 25.3198 -10433.0276 -2333.0916 -749.1400 -40.6769 113.9717 -345.8552 14.3836 -68.6081 19.0343 -2123.0457 -1713.5555 -514.9854 -61.5680 15.9405 -107.6331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:13,12,19,16,11,10,8,6,7,9,18,15,17,14,4,5,3,1,2/CRV:13.3,14.3,16.1,17.1/rA:45OOO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s10;s9;s11;s1s3;s2s14;s15;s2s5;s4s17;s18;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663136 0.000000 2.339713 2.787909 0.000000 6.553755 3.650389 5.133323 0.000000 4.030090 2.335868 3.296148 2.767324 0.000000 3.009469 6.075729 4.587103 7.968615 5.288231 0.000000 2.429956 6.008143 4.206827 8.433994 5.791841 1.544129 0.000000 4.391164 7.444417 6.125526 9.231342 6.545079 1.545116 2.571884 0.000000 1.517403 4.935075 2.821497 7.512530 5.054480 2.580167 1.534108 3.953106 0.000000 5.402870 7.945625 6.902135 9.192293 6.640862 2.579353 3.956192 1.545129 5.159343 0.000000 6.787618 9.394915 8.413531 10.622599 8.099620 3.963186 5.153306 2.581445 6.501228 1.545970 0.000000 2.471096 5.544547 3.357878 8.420145 6.166938 3.959293 2.579320 5.150019 1.533345 6.498591 7.730843 0.000000 7.909236 10.124880 9.350719 10.891093 8.567696 5.155109 6.495579 3.959757 7.735086 2.575764 1.544004 9.057808 0.000000 1.384804 2.460183 1.249367 5.371765 3.115374 4.038406 3.672638 5.507753 2.480064 6.320481 7.786403 3.201645 8.763222 0.000000 2.379508 1.485256 2.490047 4.871667 2.766616 4.931680 4.749984 6.248932 3.810089 6.904259 8.308196 4.473713 9.176313 1.540790 0.000000 3.012797 2.420020 3.487600 6.034625 4.229416 5.798333 5.314988 7.005972 4.401361 7.832701 9.134343 4.641443 10.112963 2.555804 1.532742 0.000000 4.229630 1.389117 3.112969 2.439420 1.254415 6.089290 6.322895 7.433996 5.352585 7.697133 9.168365 6.209471 9.724553 3.045196 2.440594 3.702325 0.000000 5.617763 2.419741 4.079069 1.460676 2.460024 7.493984 7.710520 8.861682 6.634479 9.063745 10.542725 7.364503 11.012319 4.328175 3.791199 4.824906 1.528725 0.000000 5.805236 3.081011 3.782573 2.492685 3.381448 7.774442 7.812378 9.240632 6.560041 9.574952 11.102994 7.090265 11.663884 4.444763 4.351639 5.317583 2.516165 1.547681 0.000000 3.437892 6.193382 4.460384 7.678426 5.152967 1.109927 2.180339 2.180327 2.821573 2.803294 4.249411 4.226518 5.267711 4.195857 5.245451 6.296422 6.015363 7.304084 7.458001 0.000000 2.638952 5.283236 4.259693 7.171892 4.436071 1.107349 2.176226 2.181393 2.807451 2.819147 4.258050 4.267873 5.284072 3.531864 4.151127 5.092424 5.270923 6.724938 7.183414 1.776261 0.000000 3.390218 6.960898 4.890062 9.295988 6.723963 2.183252 1.109217 2.820734 2.146625 4.254000 5.289318 2.749743 6.687043 4.553289 5.752881 6.277883 7.252834 8.579827 8.544372 2.525034 3.094072 0.000000 2.615585 6.206547 4.751715 8.924324 6.230988 2.187385 1.108246 2.801773 2.162618 4.252214 5.273615 2.838161 6.682634 3.992228 4.814877 5.102702 6.690342 8.136095 8.351389 3.100597 2.548330 1.778893 0.000000 4.992019 8.246878 6.633384 10.050201 7.402438 2.182455 2.794812 1.110662 4.236326 2.179829 2.810904 5.241809 4.248424 6.142906 7.049825 7.763701 8.258702 9.650616 9.894080 2.542708 3.097353 2.586755 3.107332 0.000000 4.484983 7.583042 6.500585 9.655126 6.910455 2.180224 2.806019 1.110328 4.236848 2.179661 2.807718 5.291050 4.248029 5.711194 6.277163 6.827700 7.724423 9.210409 9.681483 3.095870 2.530213 3.162550 2.578658 1.776636 0.000000 2.116368 4.906008 2.454695 7.030519 4.727981 2.774762 2.193248 4.239764 1.106695 5.247496 6.670707 2.181737 7.785647 2.560060 4.041114 4.903167 5.086312 6.246575 6.029679 2.564888 3.038748 2.586662 3.092421 4.474398 4.766585 0.000000 5.211639 7.358182 6.689828 8.502032 5.977531 2.806641 4.249908 2.181042 5.282343 1.109967 2.179951 6.699805 2.803164 6.012574 6.373886 7.333512 7.063644 8.433879 9.096943 3.120477 2.591154 4.792336 4.460027 3.096249 2.537683 5.393128 0.000000 5.657122 8.045161 6.823848 8.954108 6.545613 2.811310 4.244350 2.180920 5.285045 1.110107 2.179880 6.663437 2.800687 6.428270 7.139919 8.214993 7.649530 8.918158 9.328794 2.577753 3.150675 4.434810 4.785739 2.534636 3.095974 5.140976 1.775163 0.000000 7.187764 10.040526 8.788345 11.341208 8.805930 4.249639 5.264595 2.806345 6.674332 2.178625 1.109376 7.789004 2.181933 8.245392 8.923373 9.724062 9.847535 11.213091 11.651761 4.445087 4.789555 5.165073 5.437528 2.578498 3.126046 6.820352 3.093753 2.534735 0.000000 6.844314 9.499292 8.685577 10.986640 8.391634 4.248106 5.271580 2.808735 6.674214 2.178494 1.109246 7.822690 2.181958 7.926660 8.323951 8.993139 9.399360 10.831353 11.466672 4.781118 4.442509 5.477933 5.156283 3.135057 2.577831 7.013835 2.532815 3.093613 1.774974 0.000000 2.727812 5.083631 2.861717 7.970542 5.974356 4.762209 3.529415 6.076809 2.186041 7.339154 8.648728 1.103161 9.913979 2.969387 4.228426 4.343892 5.818112 6.819040 6.393563 4.910596 4.925145 3.775247 3.825712 6.232216 6.256963 2.507915 7.453702 7.435993 8.755636 8.772949 0.000000 3.439441 6.535899 4.134014 9.211640 6.997183 4.258590 2.860283 5.304134 2.172958 6.687653 7.837515 1.105261 9.197008 4.166120 5.521494 5.743856 7.104487 8.207542 7.814734 4.390728 4.805559 2.580094 3.252054 5.163992 5.538530 2.541106 7.056785 6.769033 7.740367 7.995940 1.785771 0.000000 2.728854 5.845522 4.071895 8.996108 6.670212 4.293888 2.824523 5.302440 2.184249 6.729037 7.850925 1.104505 9.240452 3.638080 4.633905 4.482760 6.670374 7.890317 7.744674 4.801714 4.535286 3.058650 2.635574 5.426015 5.211517 3.101854 6.897336 7.062380 7.930856 7.787222 1.797827 1.790614 0.000000 8.120833 10.239674 9.330843 10.725918 8.530676 5.310276 6.708032 4.279279 7.854701 2.839181 2.197698 9.210516 1.106514 8.878320 9.390882 10.446366 9.723568 10.929201 11.499961 5.188273 5.504241 6.834417 7.064814 4.468025 4.809757 7.750727 3.161187 2.610534 2.549780 3.108110 10.020767 9.288792 9.518101 0.000000 7.823919 9.715582 9.242120 10.358721 8.110008 5.315432 6.718830 4.285178 7.861053 2.845009 2.198279 9.244856 1.106426 8.589624 8.828318 9.773064 9.276643 10.545102 11.321398 5.487725 5.210836 7.079491 6.853811 4.815366 4.473812 7.929692 2.619785 3.165914 3.108394 2.546334 10.042314 9.509121 9.403014 1.785203 0.000000 8.871495 11.166029 10.396931 11.968711 9.646783 6.095783 7.350086 4.779900 8.663236 3.539635 2.204777 9.926589 1.105582 9.782227 10.179783 11.052778 10.796627 12.095447 12.762783 6.258652 6.273077 7.468344 7.458397 4.936725 4.937257 8.763789 3.821024 3.816397 2.528436 2.532697 10.826638 10.022423 10.050427 1.787482 1.787248 0.000000 2.572047 2.121435 3.202968 4.918288 2.524612 4.539999 4.650441 5.714006 4.034903 6.204237 7.559853 4.961870 8.340702 2.156911 1.105111 2.196256 2.623322 4.104232 4.928922 4.930580 3.599594 5.726176 4.664151 6.624606 5.699177 4.298476 5.555702 6.505211 8.266813 7.542960 4.931392 5.978843 5.073754 8.602085 7.913335 9.332577 0.000000 3.443198 2.667412 3.425283 6.269008 4.760431 6.410047 5.744590 7.699835 4.623793 8.618303 9.955147 4.556710 10.983907 2.813517 2.182241 1.103132 4.033614 4.921208 5.131562 6.823837 5.824757 6.600790 5.596906 8.362601 7.575360 5.061195 8.200588 8.936036 10.472674 9.854138 4.027654 5.620319 4.438495 11.270091 10.701852 11.935918 3.110252 0.000000 2.724142 3.387940 3.888428 6.955630 4.874975 5.354454 4.739966 6.434829 4.031644 7.381109 8.593112 4.200432 9.669606 2.807250 2.168091 1.102472 4.562912 5.806456 6.277276 6.006930 4.727989 5.685487 4.339156 7.155681 6.129217 4.750620 6.950554 7.872803 9.141256 8.361967 4.118862 5.294750 3.826736 10.083185 9.384887 10.555107 2.538107 1.796280 0.000000 3.985512 2.659017 4.413904 6.028254 4.493027 6.585584 6.236471 7.703855 5.431276 8.412492 9.662032 5.727020 10.552140 3.505305 2.170399 1.102561 3.892966 4.888286 5.606741 7.117642 5.772936 7.241167 5.955255 8.537872 7.456063 5.922703 7.800555 8.843081 10.335607 9.460195 5.441586 6.831400 5.509735 10.932039 10.110964 11.472947 2.527324 1.790902 1.795269 0.000000 6.142660 2.579905 4.745317 2.066426 3.237527 8.238962 8.376268 9.586870 7.283172 9.828084 11.279820 7.904766 11.765079 4.858467 4.043710 4.781045 2.161545 1.103439 2.185025 8.155992 7.415995 9.288286 8.688730 10.413547 9.836090 7.017139 9.145861 9.769496 11.989050 11.486118 7.312297 8.812264 8.319455 11.752044 11.245500 12.830659 4.397143 4.824770 5.835885 4.630993 0.000000 5.529309 3.472067 3.410336 2.811164 3.249598 7.198005 7.297186 8.663611 6.080246 8.969468 10.505256 6.695119 11.055942 4.247797 4.492339 5.637128 2.741822 2.196924 1.103827 6.754488 6.708050 7.949578 7.955436 9.249421 9.207669 5.403567 8.575005 8.626044 10.993054 10.952677 6.061744 7.315593 7.465255 10.816660 10.785503 12.159881 5.007984 5.504792 6.483244 6.084056 3.104396 0.000000 5.481996 2.845472 3.420145 3.443803 3.833648 7.770569 7.594077 9.276710 6.235005 9.780376 11.312999 6.549750 12.002668 4.103420 4.043078 4.767071 2.807144 2.198186 1.103560 7.543463 7.224478 8.306185 8.063298 9.892747 9.647652 5.807236 9.350482 9.608716 11.822211 11.613428 5.748871 7.298230 7.146527 11.900824 11.701928 13.091029 4.826016 4.386821 5.732657 5.121356 2.512881 1.789993 0.000000 6.905659 4.062561 4.842700 2.687345 4.296114 8.827745 8.890470 10.284520 7.629331 10.562391 12.085349 8.117678 12.582079 5.543112 5.403648 6.293343 3.462120 2.165406 1.102601 8.463383 8.241229 9.597496 9.448131 10.930077 10.750866 7.058872 10.071810 10.268950 12.638821 12.478692 7.375871 8.806011 8.787222 12.373667 12.219381 13.683950 5.961573 6.051472 7.290240 6.495344 2.525969 1.794603 1.801481 0.000000 6.176249 3.763378 4.899466 0.995526 2.250635 7.265565 7.862001 8.475771 7.056030 8.348161 9.765731 8.095156 9.986400 5.107701 4.757034 6.077919 2.396370 2.002593 2.927918 6.920277 6.486618 8.705342 8.405421 9.289247 8.955733 6.526924 7.669004 8.062085 10.479582 10.178959 7.752925 8.842514 8.708733 9.783559 9.469718 11.066135 4.660496 6.419383 6.895908 6.167091 2.832252 2.894858 3.883001 3.312072 0.000000 0.4237174 0.1403303 0.1165141 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= 227 227 227 227 227 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11411 LenP2D= 34809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.76D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 229 229 229 229 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -923.481107786191 -923.671655566420 -0.190547780229 -923.847804617428 -0.176149051008 -922.568480494638 1.279324122790 -923.895293055172 -1.326812560534 -924.029751891472 -0.134458836300 -924.035356126286 -0.005604234814 -924.035705359257 -0.000349232971 -924.035731699861 -0.000026340604 -924.035749286412 -0.000017586551 -924.035760300117 -0.000011013705 -924.035760352526 -0.000000052409 -924.035760589919 -0.000000237394 -924.035760676604 -0.000000086685 -924.035760713275 -0.000000036671 -924.035760714400 -0.000000001125 -924.035760714434 -0.000000000034 -924.035760714443 -0.000000000009 -924.035760714 18 9.204653185140e+02 -5.135204023009e+03 1.802666185624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15492547e+00 -9.27166735e-01 3.09571183e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006743512 0.004366497 0.015993906 -0.012512025 -0.010449520 0.004258719 -0.032232245 -0.007030158 -0.059893306 -0.018732007 0.027584528 0.004757564 0.040575047 0.057952543 -0.010300563 0.000160992 -0.001879119 0.003649791 0.003376814 -0.001444670 -0.004261928 -0.003506112 0.004020438 -0.002848221 0.005390796 -0.003992663 0.003049233 0.003439597 -0.002710867 0.003279268 0.000675588 0.001206514 -0.000116635 -0.007130914 -0.007414456 -0.005083404 0.005110446 0.002993809 0.001599431 0.021695451 0.013250027 0.048850004 0.000184952 0.003036573 -0.002368986 0.005139081 -0.007986673 0.013417747 -0.044928513 -0.052369865 0.006227945 0.006009152 -0.007185095 0.008454558 -0.002946645 -0.012238645 -0.012264788 0.000964091 -0.001020532 -0.001591331 0.000625153 -0.000283578 0.000953415 0.000410395 0.000421898 -0.002520722 -0.001997592 -0.000325622 -0.002458440 0.001124295 -0.000906371 -0.001733449 -0.000794768 0.000668851 0.001582941 0.003030860 -0.003014201 0.002433695 -0.000831867 0.000471113 0.001700251 0.000887670 -0.000817269 -0.001863712 -0.000008187 -0.001096806 -0.001119753 -0.001115412 -0.000173540 0.000928880 -0.002752173 -0.000072018 -0.001776351 0.004470359 -0.001164831 -0.003927335 0.002758094 0.000371667 0.005572495 -0.000055808 -0.000029559 -0.006845106 -0.004929267 0.003720240 0.002645034 0.006238192 0.002422894 0.002226934 -0.000839026 -0.007930560 -0.001983857 -0.000924978 -0.001018744 -0.003835739 0.002008219 0.000488740 0.000326331 -0.000843669 0.003401209 0.001428952 0.012020468 0.001261562 -0.007417914 0.004146475 0.005270724 0.000344290 0.001415821 -0.002005788 0.000930506 -0.004416350 0.000488958 0.000744848 0.002896037 0.001162368 -0.001145199 0.059893306 0.012512420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.054074357154 -924.054115239230 -0.000040882076 -924.054113502732 0.000001736498 -924.053963844816 0.000149657916 -924.053963583294 0.000000261522 -924.053964087648 -0.000000504353 -924.053964150020 -0.000000062373 -924.053964188839 -0.000000038819 -924.053964189474 -0.000000000635 -924.053964189716 -0.000000000242 -924.053964189731 -0.000000000015 -924.053964190 11 9.195519927481e+02 -5.126230236651e+03 1.798707946909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.821486 -18.814350 -18.776391 -18.772700 -18.753750 -10.039560 -10.037672 -9.989307 -9.969379 -9.966103 -9.910139 -9.903890 -9.899196 -9.892088 -9.889938 -9.887929 -9.886906 -9.886084 -9.878520 -1.029477 -1.013918 -0.951922 -0.940734 -0.922451 -0.753170 -0.733910 -0.716487 -0.691933 -0.682210 -0.638227 -0.619669 -0.604209 -0.581878 -0.557376 -0.529247 -0.520792 -0.511465 -0.499174 -0.488878 -0.476130 -0.435170 -0.426043 -0.424295 -0.416929 -0.408406 -0.403382 -0.397783 -0.392018 -0.380690 -0.371189 -0.367283 -0.366325 -0.364813 -0.361156 -0.354294 -0.350849 -0.342593 -0.334430 -0.328857 -0.324620 -0.323573 -0.313317 -0.312623 -0.302828 -0.295060 -0.284175 -0.281751 -0.281178 -0.275777 -0.273868 -0.271331 -0.261084 -0.245497 -0.238378 -0.216599 -0.059263 -0.055284 0.027441 0.054055 0.061692 0.076548 0.082125 0.090083 0.094866 0.101393 0.104927 0.114882 0.115398 0.118692 0.127009 0.129129 0.131653 0.137725 0.143749 0.145853 0.148084 0.154518 0.155511 0.165285 0.166875 0.167700 0.172624 0.173902 0.175257 0.178743 0.183915 0.186172 0.190571 0.195397 0.195750 0.196682 0.208848 0.216709 0.218880 0.223603 0.226029 0.232533 0.239223 0.242736 0.248962 0.259081 0.264679 0.269074 0.278217 0.280022 0.286822 0.287028 0.299261 0.304140 0.307527 0.316119 0.319109 0.329863 0.333682 0.335871 0.347646 0.354459 0.357951 0.371382 0.376406 0.377158 0.384799 0.388408 0.396859 0.411478 0.414963 0.431703 0.439281 0.446408 0.457224 0.467150 0.476601 0.486043 0.491715 0.500013 0.512727 0.516227 0.528176 0.539380 0.551974 0.567225 0.585535 0.624482 0.632832 0.658137 0.687482 0.696141 0.714442 0.742045 0.766911 0.794351 0.807313 0.820748 0.831777 0.844100 0.855213 0.872398 0.889676 0.896673 0.905895 0.911158 0.927020 0.939182 0.952860 0.964571 0.979057 0.985046 0.988712 1.000091 1.006669 1.011435 1.021896 1.032150 1.056560 1.058661 1.075104 1.084340 1.086019 1.091748 1.101438 1.108226 1.117120 1.122927 1.135261 1.153390 1.157208 1.164742 1.166987 1.182914 1.197388 1.210813 1.244546 1.268143 1.285128 1.332463 1.360398 1.398754 1.521291 1.630084 1.675509 1.702071 1.763198 1.778648 22.363695 22.401431 22.466893 22.537569 22.552617 22.566221 22.587873 22.616868 22.622804 22.624338 22.628176 22.658318 22.679850 22.688282 41.491465 41.508832 41.520268 41.530748 41.553974 29.115105 29.115355 29.117124 29.116825 29.118644 15.956310 15.956037 15.958214 15.959937 15.959147 15.955815 15.956738 15.955792 15.957882 15.958139 15.958953 15.956409 15.958245 15.957719 2.432148 2.526323 2.714327 2.821504 2.627866 1.522239 1.510242 1.413001 1.609382 1.401564 1.394116 1.537796 1.664042 1.489401 1.677654 1.594952 1.396201 1.266011 1.572254 1.410125 1.447589 1.738710 1.291512 1.295530 1.890805 1.444215 1.424545 1.452516 1.232152 1.450512 1.088286 1.362378 1.266801 1.413450 1.278850 1.264995 1.115294 1.277955 1.552577 1.345642 1.362252 1.384617 1.828960 1.228931 1.528320 1.406394 1.168223 1.303748 2.182283 2.159137 1.283877 1.690988 2.017993 2.352035 2.386399 2.287984 2.288834 2.327633 2.508088 1.711107 2.062522 1.396965 1.007574 0.972096 1.088862 1.407281 1.235054 1.139834 1.060003 1.122027 1.432158 1.635713 1.311892 1.132383 1.573168 1.051945 1.247648 1.260963 1.203816 1.194459 1.410893 1.195230 1.348914 1.393208 1.278792 0.936526 1.176431 1.620539 1.146377 1.377395 1.632791 1.248256 1.331558 1.344647 1.294673 1.507994 1.456636 1.472597 1.663049 1.622858 1.733147 1.346248 1.876896 1.598353 1.395015 1.421412 1.677135 1.796499 1.935122 1.349800 1.254223 1.285806 1.555091 1.491751 1.600633 1.786346 1.764126 1.615244 2.280122 1.676554 1.741875 2.123623 2.174612 1.593625 2.149011 2.133479 2.029020 2.219203 2.137760 2.010782 1.946494 2.296129 2.267188 2.422753 2.684006 2.634734 2.142369 2.451676 2.160474 1.587640 1.820591 2.135886 2.180877 2.595452 2.159019 2.583173 2.448308 2.426861 2.545846 2.032413 2.650192 2.416670 2.777248 2.662503 2.668653 2.939620 2.931230 2.798033 3.062960 2.938752 2.941289 2.722779 2.945250 2.867880 2.999966 3.083242 2.994473 2.925813 2.732020 2.908902 3.037508 2.867362 2.841111 2.909528 2.704675 2.634497 2.656539 2.613296 2.612505 2.596734 2.660093 2.655941 2.624343 2.776411 2.690733 2.658091 2.594933 2.596278 2.668436 2.696214 2.671830 2.683456 2.729763 2.815320 2.779366 3.168424 3.018714 2.842186 2.910665 4.882842 5.129510 5.029778 5.253177 5.364439 57.408512 57.406798 57.415909 57.414961 57.399679 57.402167 57.412525 57.383198 57.393174 57.381759 57.390598 57.385597 57.378851 57.372939 105.852123 105.848323 105.846877 105.842326 105.839784 9.195519927481D+02 PT4991.400S 2018-02-14T09:28:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 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0.93196 0.90396 0.87464 0.22198 0.17353 0.15706 0.51313 0.29480 0.51227 0.26836 0.51081 0.29366 0.51119 0.27707 0.51363 0.30070 0.51356 0.29567 0.51233 0.25078 0.51325 0.29444 0.51338 0.29691 0.51421 0.29181 0.51423 0.29106 0.50886 0.24292 0.50764 0.27239 0.50853 0.27008 0.51085 0.27869 0.51083 0.27800 0.51139 0.27337 0.50690 0.22805 0.50762 0.25710 0.50611 0.25676 0.50792 0.25145 0.51291 0.24469 0.50824 0.26403 0.50683 0.26249 0.50822 0.25231 0.47674 0.16661 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 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290151 -0.253754 -0.228464 -0.449065 -0.251880 -0.371280 -0.417631 -0.365768 0.042574 -0.356148 -0.355992 -0.721093 -0.695440 0.270921 -0.095138 -0.701775 0.240787 -0.146026 -0.658891 0.192071 0.219362 0.195530 0.211737 0.185671 0.190772 0.236888 0.192302 0.189708 0.193982 0.194714 0.248218 0.219973 0.221390 0.210461 0.211169 0.215239 0.265050 0.235278 0.237134 0.240630 0.242397 0.227727 0.230683 0.239474 0.356654 0.00000 1.20653379e+00 -1.39667338e+00 6.20210795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0667 -3.5500 1.5764 4.9490 -122.1636 -120.4864 -112.8486 6.9520 -6.4472 -0.4551 -3.6641 -1.9868 5.6509 6.9520 -6.4472 -0.4551 -17.5005 -64.5071 21.1810 23.2878 -67.1603 12.1017 -22.4516 -6.7829 6.7635 3.0556 -9369.7008 -2749.5017 -748.9507 -47.2241 -148.4660 -240.1961 86.0638 -112.8758 62.6635 -2225.2934 -1636.4277 -567.2810 78.2133 -72.2864 -113.7792 0 -924.0539642 5.381E-9 1.452E-5 -2.724151,-1.4771652,4.2013162,5.1686554,-4.793321,-0.338371 C01 [X(C14H26O5)] 1.2065338 -1.3966734 0.6202108 @ 0.000029779 -0.000048510 -0.000010941 0.000008554 0.000015536 -0.000015424 -0.000020472 -0.000006564 -0.000026235 -0.000018758 0.000016699 -0.000005335 0.000048700 0.000028935 -0.000014978 0.000001701 -0.000010530 0.000000902 0.000018963 -0.000007376 -0.000021182 0.000000107 -0.000003097 0.000001754 -0.000019538 0.000047118 0.000033866 0.000003208 0.000003186 0.000000600 0.000002734 -0.000010274 0.000001426 -0.000012518 -0.000021534 -0.000009489 0.000005744 0.000000787 0.000002295 0.000009968 0.000025475 -0.000000029 -0.000037514 0.000004442 0.000026743 0.000005859 -0.000020471 0.000015901 -0.000030697 -0.000040899 0.000056889 -0.000003618 -0.000000042 -0.000042164 -0.000015500 0.000002228 0.000000888 -0.000003186 0.000000738 -0.000001895 0.000000795 0.000002100 0.000001738 -0.000003380 0.000004349 0.000006504 0.000000053 -0.000000860 0.000005838 -0.000002453 -0.000002250 -0.000001886 -0.000000557 -0.000003227 0.000000513 0.000001675 -0.000006504 -0.000003838 0.000001592 -0.000002613 0.000002225 0.000002198 -0.000003128 -0.000001802 0.000000378 -0.000003707 0.000000564 -0.000000679 -0.000002148 0.000000845 -0.000006801 0.000002929 0.000000309 0.000002366 0.000006765 0.000004209 -0.000006257 0.000005787 0.000006760 0.000000072 -0.000003804 -0.000004024 -0.000000078 -0.000002170 0.000002233 0.000004310 -0.000004290 0.000001033 0.000013863 0.000000293 -0.000014114 0.000001875 0.000000660 -0.000002614 -0.000000046 0.000014350 -0.000004782 -0.000008318 0.000006362 -0.000006562 0.000007133 0.000002783 0.000009608 0.000003213 0.000016956 -0.000001207 -0.000001437 0.000004193 0.000005864 0.000000629 -0.000003593 -0.000003692 0.000016338 -0.000005080 0.000002685 248.14679999999987 AuxInfo=1/0/N:13,12,19,16,11,10,8,6,7,9,18,15,17,14,4,5,3,1,2/CRV:13.3,14.3,16.1,17.1/rA:45OOO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s10;s9;s11;s1s3;s2s14;s15;s2s5;s4s17;s18;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000254386 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:13,12,19,16,11,10,8,6,7,9,18,15,17,14,4,5,3,1,2/CRV:13.3,14.3,16.1,17.1/rA:45OOO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s10;s9;s11;s1s3;s2s14;s15;s2s5;s4s17;s18;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26326.inp" -scrdir="/scratch/" chk=000254386-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254386 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 (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| 0.000175 0.000052 0.061387 0.025648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.9163433664 242 560 242 75 75 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 45 45 45 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 0 248.14679999999987 AuxInfo=1/0/N:13,12,19,16,11,10,8,6,7,9,18,15,17,14,4,5,3,1,2/CRV:13.3,14.3,16.1,17.1/rA:45OOO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s10;s9;s11;s1s3;s2s14;s15;s2s5;s4s17;s18;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663136 0.000000 2.339712 2.787910 0.000000 6.553755 3.650389 5.133324 0.000000 4.030090 2.335868 3.296148 2.767324 0.000000 3.009469 6.075729 4.587103 7.968615 5.288231 0.000000 2.429956 6.008144 4.206827 8.433994 5.791840 1.544129 0.000000 4.391164 7.444418 6.125527 9.231343 6.545079 1.545117 2.571884 0.000000 1.517403 4.935075 2.821497 7.512530 5.054480 2.580167 1.534108 3.953106 0.000000 5.402869 7.945625 6.902135 9.192293 6.640862 2.579352 3.956192 1.545128 5.159342 0.000000 6.787618 9.394915 8.413531 10.622599 8.099619 3.963185 5.153305 2.581444 6.501228 1.545970 0.000000 2.471095 5.544547 3.357877 8.420145 6.166937 3.959293 2.579320 5.150019 1.533345 6.498590 7.730842 0.000000 7.909235 10.124880 9.350719 10.891093 8.567696 5.155109 6.495579 3.959756 7.735085 2.575764 1.544004 9.057808 0.000000 1.384804 2.460183 1.249366 5.371765 3.115374 4.038407 3.672638 5.507754 2.480065 6.320482 7.786403 3.201645 8.763222 0.000000 2.379508 1.485257 2.490047 4.871667 2.766616 4.931681 4.749984 6.248933 3.810089 6.904259 8.308196 4.473713 9.176313 1.540790 0.000000 3.012797 2.420020 3.487601 6.034625 4.229416 5.798333 5.314988 7.005972 4.401361 7.832701 9.134343 4.641443 10.112963 2.555804 1.532742 0.000000 4.229630 1.389116 3.112969 2.439421 1.254415 6.089290 6.322894 7.433996 5.352585 7.697132 9.168364 6.209471 9.724553 3.045196 2.440594 3.702325 0.000000 5.617762 2.419741 4.079069 1.460676 2.460024 7.493984 7.710521 8.861683 6.634479 9.063745 10.542725 7.364503 11.012319 4.328175 3.791199 4.824906 1.528726 0.000000 5.805236 3.081010 3.782574 2.492685 3.381448 7.774442 7.812378 9.240632 6.560042 9.574952 11.102994 7.090265 11.663884 4.444762 4.351638 5.317583 2.516165 1.547680 0.000000 3.437892 6.193382 4.460385 7.678427 5.152967 1.109926 2.180339 2.180328 2.821573 2.803293 4.249410 4.226518 5.267711 4.195858 5.245452 6.296422 6.015363 7.304085 7.458001 0.000000 2.638952 5.283237 4.259694 7.171893 4.436072 1.107348 2.176225 2.181393 2.807451 2.819147 4.258049 4.267872 5.284072 3.531864 4.151128 5.092425 5.270924 6.724939 7.183414 1.776260 0.000000 3.390218 6.960898 4.890062 9.295989 6.723963 2.183252 1.109217 2.820734 2.146624 4.254000 5.289318 2.749743 6.687044 4.553289 5.752881 6.277883 7.252834 8.579827 8.544372 2.525034 3.094071 0.000000 2.615585 6.206547 4.751714 8.924324 6.230987 2.187385 1.108245 2.801773 2.162617 4.252214 5.273615 2.838160 6.682634 3.992228 4.814877 5.102702 6.690341 8.136095 8.351388 3.100597 2.548329 1.778893 0.000000 4.992019 8.246878 6.633383 10.050201 7.402438 2.182455 2.794812 1.110662 4.236325 2.179829 2.810905 5.241808 4.248424 6.142906 7.049825 7.763700 8.258701 9.650616 9.894080 2.542707 3.097352 2.586755 3.107332 0.000000 4.484984 7.583043 6.500585 9.655127 6.910455 2.180224 2.806019 1.110328 4.236848 2.179661 2.807718 5.291050 4.248028 5.711195 6.277164 6.827700 7.724423 9.210409 9.681483 3.095870 2.530213 3.162551 2.578658 1.776637 0.000000 2.116368 4.906008 2.454695 7.030519 4.727981 2.774762 2.193249 4.239764 1.106696 5.247496 6.670706 2.181737 7.785647 2.560060 4.041113 4.903167 5.086311 6.246574 6.029679 2.564889 3.038748 2.586663 3.092421 4.474398 4.766586 0.000000 5.211638 7.358182 6.689828 8.502032 5.977531 2.806640 4.249907 2.181042 5.282342 1.109968 2.179951 6.699804 2.803164 6.012574 6.373886 7.333512 7.063644 8.433879 9.096942 3.120476 2.591154 4.792336 4.460027 3.096249 2.537683 5.393128 0.000000 5.657123 8.045162 6.823849 8.954108 6.545613 2.811310 4.244350 2.180920 5.285046 1.110107 2.179879 6.663437 2.800687 6.428270 7.139920 8.214993 7.649530 8.918159 9.328795 2.577753 3.150675 4.434810 4.785739 2.534636 3.095974 5.140976 1.775164 0.000000 7.187763 10.040526 8.788345 11.341208 8.805929 4.249639 5.264595 2.806344 6.674331 2.178625 1.109376 7.789003 2.181933 8.245392 8.923373 9.724062 9.847534 11.213091 11.651761 4.445086 4.789554 5.165073 5.437528 2.578499 3.126046 6.820352 3.093753 2.534734 0.000000 6.844314 9.499292 8.685577 10.986640 8.391634 4.248106 5.271580 2.808735 6.674214 2.178495 1.109247 7.822689 2.181959 7.926660 8.323952 8.993139 9.399360 10.831354 11.466672 4.781118 4.442509 5.477933 5.156283 3.135057 2.577830 7.013835 2.532816 3.093614 1.774974 0.000000 2.727812 5.083631 2.861716 7.970542 5.974356 4.762210 3.529416 6.076809 2.186042 7.339154 8.648728 1.103162 9.913979 2.969387 4.228426 4.343892 5.818112 6.819040 6.393563 4.910597 4.925145 3.775248 3.825712 6.232216 6.256964 2.507915 7.453703 7.435994 8.755636 8.772949 0.000000 3.439441 6.535900 4.134014 9.211641 6.997183 4.258591 2.860284 5.304135 2.172959 6.687653 7.837515 1.105261 9.197009 4.166120 5.521494 5.743857 7.104486 8.207542 7.814734 4.390729 4.805559 2.580094 3.252054 5.163992 5.538530 2.541107 7.056785 6.769033 7.740367 7.995940 1.785771 0.000000 2.728855 5.845522 4.071895 8.996108 6.670211 4.293888 2.824523 5.302440 2.184249 6.729036 7.850924 1.104504 9.240452 3.638081 4.633905 4.482761 6.670374 7.890317 7.744674 4.801714 4.535285 3.058649 2.635573 5.426014 5.211517 3.101854 6.897335 7.062380 7.930855 7.787222 1.797828 1.790613 0.000000 8.120833 10.239675 9.330844 10.725919 8.530677 5.310276 6.708032 4.279278 7.854701 2.839181 2.197698 9.210516 1.106514 8.878320 9.390883 10.446366 9.723568 10.929202 11.499962 5.188273 5.504241 6.834417 7.064814 4.468025 4.809757 7.750728 3.161188 2.610534 2.549780 3.108111 10.020768 9.288793 9.518101 0.000000 7.823919 9.715583 9.242120 10.358722 8.110008 5.315432 6.718830 4.285178 7.861053 2.845009 2.198279 9.244856 1.106426 8.589624 8.828319 9.773064 9.276643 10.545103 11.321398 5.487725 5.210836 7.079492 6.853812 4.815367 4.473812 7.929692 2.619786 3.165913 3.108394 2.546335 10.042315 9.509122 9.403014 1.785203 0.000000 8.871495 11.166030 10.396932 11.968711 9.646783 6.095783 7.350086 4.779900 8.663235 3.539635 2.204777 9.926589 1.105582 9.782228 10.179783 11.052778 10.796627 12.095448 12.762783 6.258651 6.273077 7.468344 7.458398 4.936726 4.937257 8.763789 3.821025 3.816397 2.528436 2.532698 10.826639 10.022423 10.050426 1.787482 1.787248 0.000000 2.572047 2.121435 3.202968 4.918288 2.524612 4.539999 4.650441 5.714006 4.034903 6.204237 7.559852 4.961870 8.340702 2.156911 1.105112 2.196256 2.623322 4.104232 4.928922 4.930580 3.599594 5.726176 4.664151 6.624606 5.699177 4.298475 5.555701 6.505211 8.266813 7.542960 4.931393 5.978843 5.073754 8.602086 7.913335 9.332578 0.000000 3.443198 2.667412 3.425283 6.269008 4.760431 6.410047 5.744589 7.699835 4.623793 8.618302 9.955147 4.556710 10.983907 2.813517 2.182240 1.103132 4.033614 4.921208 5.131562 6.823837 5.824757 6.600790 5.596905 8.362601 7.575360 5.061195 8.200587 8.936036 10.472674 9.854138 4.027653 5.620318 4.438495 11.270091 10.701852 11.935918 3.110252 0.000000 2.724143 3.387941 3.888429 6.955630 4.874975 5.354454 4.739965 6.434829 4.031644 7.381109 8.593112 4.200432 9.669606 2.807251 2.168091 1.102473 4.562912 5.806457 6.277276 6.006931 4.727989 5.685487 4.339156 7.155681 6.129218 4.750620 6.950553 7.872803 9.141256 8.361967 4.118862 5.294750 3.826736 10.083185 9.384887 10.555108 2.538107 1.796280 0.000000 3.985512 2.659018 4.413904 6.028254 4.493027 6.585585 6.236471 7.703856 5.431276 8.412493 9.662032 5.727020 10.552140 3.505305 2.170399 1.102561 3.892966 4.888286 5.606741 7.117642 5.772937 7.241167 5.955255 8.537872 7.456064 5.922703 7.800555 8.843081 10.335607 9.460195 5.441586 6.831400 5.509736 10.932040 10.110965 11.472948 2.527324 1.790902 1.795269 0.000000 6.142659 2.579904 4.745317 2.066426 3.237528 8.238962 8.376267 9.586870 7.283172 9.828084 11.279819 7.904766 11.765079 4.858466 4.043710 4.781044 2.161545 1.103439 2.185024 8.155992 7.415996 9.288286 8.688729 10.413547 9.836090 7.017138 9.145861 9.769497 11.989050 11.486118 7.312297 8.812264 8.319454 11.752045 11.245501 12.830659 4.397143 4.824770 5.835885 4.630993 0.000000 5.529308 3.472066 3.410336 2.811164 3.249598 7.198005 7.297185 8.663612 6.080246 8.969468 10.505256 6.695119 11.055941 4.247796 4.492338 5.637128 2.741822 2.196924 1.103828 6.754488 6.708050 7.949578 7.955435 9.249420 9.207669 5.403567 8.575005 8.626044 10.993053 10.952677 6.061744 7.315592 7.465254 10.816660 10.785503 12.159881 5.007984 5.504792 6.483244 6.084056 3.104396 0.000000 5.481996 2.845472 3.420145 3.443802 3.833648 7.770569 7.594077 9.276711 6.235006 9.780376 11.312999 6.549751 12.002668 4.103420 4.043078 4.767071 2.807144 2.198185 1.103559 7.543463 7.224479 8.306186 8.063297 9.892747 9.647652 5.807236 9.350482 9.608717 11.822211 11.613428 5.748872 7.298230 7.146527 11.900825 11.701928 13.091030 4.826016 4.386822 5.732658 5.121356 2.512881 1.789993 0.000000 6.905658 4.062561 4.842700 2.687345 4.296114 8.827746 8.890470 10.284521 7.629332 10.562391 12.085349 8.117678 12.582079 5.543111 5.403648 6.293343 3.462120 2.165405 1.102601 8.463384 8.241230 9.597496 9.448131 10.930077 10.750867 7.058872 10.071810 10.268951 12.638821 12.478692 7.375872 8.806011 8.787222 12.373668 12.219382 13.683950 5.961573 6.051471 7.290240 6.495344 2.525969 1.794604 1.801481 0.000000 6.176248 3.763378 4.899466 0.995527 2.250635 7.265564 7.862000 8.475771 7.056030 8.348161 9.765730 8.095156 9.986399 5.107700 4.757033 6.077919 2.396370 2.002593 2.927918 6.920277 6.486618 8.705342 8.405421 9.289246 8.955733 6.526923 7.669003 8.062085 10.479582 10.178959 7.752924 8.842514 8.708733 9.783559 9.469718 11.066135 4.660495 6.419382 6.895908 6.167091 2.832252 2.894858 3.883001 3.312072 0.000000 C14H26O5 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 0 248.14679999999987 AuxInfo=1/0/N:13,12,19,16,11,10,8,6,7,9,18,15,17,14,4,5,3,1,2/CRV:13.3,14.3,16.1,17.1/rA:45OOO1OO1CCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s10;s9;s11;s1s3;s2s14;s15;s2s5;s4s17;s18;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4237175 0.1403303 0.1165141 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= 13861 NPrTT= 69112 LenC2= 11411 LenP2D= 34809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.76D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 229 229 229 229 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -923.506573723570 -923.682312389870 -0.175738666300 -923.796019773415 -0.113707383545 -922.861045932579 0.934973840837 -923.976885289232 -1.115839356654 -924.032857578229 -0.055972288996 -924.052966432780 -0.020108854551 -924.053772395151 -0.000805962371 -924.053785995826 -0.000013600675 -924.053878418891 -0.000092423064 -924.053874393437 0.000004025454 -924.053879152540 -0.000004759103 -924.053879162436 -0.000000009896 -924.053879205783 -0.000000043347 -924.053879207579 -0.000000001797 -924.053879208212 -0.000000000633 -924.053879208216 -0.000000000005 -924.053879208 17 9.195522230174e+02 -5.126230398363e+03 1.798707952771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470385. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.74D+02 2.85D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.14D+02 2.75D+00. 135 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.33D-02 2.30D-02. 134 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.59D-05 6.16D-04. 62 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.10D-09 4.70D-06. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.94D-13 5.82D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.51D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.297 -2.139 171.849 -3.962 3.418 143.673 283.053 -1.904 257.886 -10.289 12.585 252.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3252.100S 2018-02-14T09:42:34.000+01:00 -18.82150 -18.81436 -18.77641 -18.77269 -18.75376 -10.03957 -10.03767 -9.98931 -9.96937 -9.96610 -9.91014 -9.90388 -9.89920 -9.89208 -9.88993 -9.88792 -9.88690 -9.88607 -9.87851 -1.02948 -1.01392 -0.95193 -0.94073 -0.92246 -0.75317 -0.73390 -0.71648 -0.69193 -0.68220 -0.63822 -0.61967 -0.60421 -0.58188 -0.55738 -0.52925 -0.52079 -0.51146 -0.49917 -0.48888 -0.47613 -0.43517 -0.42605 -0.42430 -0.41693 -0.40840 -0.40338 -0.39778 -0.39202 -0.38069 -0.37118 -0.36728 -0.36632 -0.36481 -0.36115 -0.35429 -0.35085 -0.34259 -0.33443 -0.32886 -0.32462 -0.32357 -0.31332 -0.31262 -0.30283 -0.29506 -0.28418 -0.28175 -0.28118 -0.27578 -0.27387 -0.27133 -0.26109 -0.24551 -0.23837 -0.21660 -0.05926 -0.05528 0.02743 0.05404 0.06169 0.07654 0.08213 0.09008 0.09487 0.10139 0.10493 0.11488 0.11541 0.11869 0.12701 0.12911 0.13167 0.13769 0.14374 0.14586 0.14808 0.15452 0.15552 0.16528 0.16687 0.16770 0.17263 0.17390 0.17526 0.17874 0.18391 0.18617 0.19058 0.19540 0.19575 0.19667 0.20885 0.21671 0.21887 0.22360 0.22603 0.23254 0.23922 0.24271 0.24896 0.25907 0.26468 0.26907 0.27822 0.28002 0.28680 0.28702 0.29926 0.30414 0.30755 0.31612 0.31910 0.32986 0.33368 0.33587 0.34763 0.35445 0.35795 0.37137 0.37640 0.37717 0.38478 0.38841 0.39687 0.41147 0.41495 0.43171 0.43926 0.44642 0.45724 0.46713 0.47661 0.48605 0.49172 0.50003 0.51266 0.51626 0.52818 0.53937 0.55199 0.56724 0.58553 0.62448 0.63280 0.65817 0.68748 0.69619 0.71444 0.74204 0.76690 0.79438 0.80728 0.82075 0.83178 0.84411 0.85521 0.87239 0.88968 0.89667 0.90590 0.91115 0.92703 0.93919 0.95286 0.96460 0.97907 0.98506 0.98872 1.00010 1.00668 1.01144 1.02191 1.03213 1.05656 1.05866 1.07511 1.08434 1.08602 1.09175 1.10144 1.10822 1.11712 1.12292 1.13526 1.15339 1.15720 1.16474 1.16698 1.18291 1.19738 1.21080 1.24454 1.26814 1.28513 1.33248 1.36040 1.39874 1.52128 1.63009 1.67552 1.70207 1.76320 1.77863 22.36369 22.40142 22.46690 22.53757 22.55261 22.56622 22.58788 22.61686 22.62281 22.62434 22.62818 22.65832 22.67986 22.68829 41.49146 41.50883 41.52026 41.53074 41.55397 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 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290079 -0.253784 -0.228457 -0.449059 -0.251913 -0.371322 -0.417493 -0.365666 0.042476 -0.356021 -0.356024 -0.720983 -0.695362 0.270776 -0.095171 -0.701779 0.240970 -0.146101 -0.658891 0.192053 0.219365 0.195475 0.211697 0.185621 0.190736 0.236932 0.192252 0.189659 0.193967 0.194707 0.248257 0.219943 0.221367 0.210419 0.211149 0.215233 0.265051 0.235296 0.237148 0.240633 0.242402 0.227716 0.230671 0.239472 0.356662 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 O O O O O C C C C C C C C C C C C C C -0.290079 -0.253784 -0.228457 -0.092396 -0.251913 0.040096 -0.010321 0.010691 0.279408 0.025890 0.032651 -0.031417 -0.058562 0.270776 0.169879 0.011298 0.240970 0.096301 0.038968 0.00000 -1.09893153e+00 1.54200036e+00 4.53502768e-01 1.93296784e+02 -2.13903279e+00 1.71848652e+02 -3.96208184e+00 3.41750243e+00 1.43672578e+02 -16.4808 -8.1835 -5.1734 -2.5916 -0.0006 0.0002 0.0003 20.4414 30.6570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9749 18.9151 30.2281 32.2882 42.1676 47.3584 56.6195 77.8665 89.5138 100.1106 108.9376 121.9389 134.8884 153.1672 168.6633 205.7528 208.8333 219.3185 222.1835 225.4956 231.8397 250.4329 259.2797 288.8184 319.8390 334.5997 352.2732 360.8346 392.7352 405.0469 433.7679 475.9470 489.8528 521.2041 630.4643 653.5482 696.7024 716.2059 720.8784 729.4232 759.8967 797.0358 817.8469 826.8499 871.6390 878.1427 885.8648 911.0941 921.3325 960.6357 995.3492 1006.9547 1015.9037 1029.5071 1030.9712 1066.0890 1068.1570 1072.7324 1076.9754 1082.1949 1091.7652 1117.1401 1121.8812 1131.1012 1151.2552 1163.9495 1171.3897 1198.2790 1228.8194 1246.6609 1247.1734 1274.6614 1280.5418 1283.4853 1287.3730 1295.3318 1300.0003 1310.3512 1315.0728 1329.3311 1343.8822 1354.1545 1364.3191 1378.4903 1385.0924 1387.1142 1387.4708 1391.2711 1446.8583 1460.6241 1462.0889 1464.1662 1465.7310 1467.2509 1469.8929 1472.6697 1475.2477 1475.3996 1478.3170 1481.2065 1487.9658 1624.5028 1645.6760 2949.5756 2955.7994 2965.7653 2968.7767 2971.8251 2975.5034 2988.1570 2990.1771 2998.7059 3003.1903 3006.2450 3014.9144 3025.1970 3033.5265 3039.9335 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