Gaussian 09 GINC-KIMIK2021 CBGUSER 000092510 EM64L-G09RevD.01 19-Jun-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 222.1772999999999 0 1 AuxInfo=1/0/N:15,12,14,10,16,18,6,9,8,13,4,11,17,7,5,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:41ONCCCCC3CCCC3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s7;s2;s10;s11;s1s13;s16s17;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1449.inp" -scrdir="/scratch/" chk=000092510.chk nprocshared=4 mem=7GB #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 000092510 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 17 41 5 9 14 4 6 7 10 5 12 19 8 20 9 21 22 11 13 11 23 24 25 26 15 27 28 16 29 30 31 17 32 33 34 35 36 37 38 18 39 18 40 1.3613 0.9727 1.477 1.4637 1.4596 1.5641 1.5513 1.5446 1.5451 1.5459 1.5381 1.0994 1.5424 1.099 1.5348 1.098 1.0978 1.4131 1.4077 1.5105 1.0954 1.0992 1.0974 1.0968 1.5101 1.096 1.0962 1.4062 1.0938 1.0935 1.0959 1.3969 1.0861 1.0954 1.0948 1.096 1.0937 1.0919 1.0965 1.3913 1.0877 1.3886 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 9 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 21 3 3 11 5 5 5 11 11 23 2 2 2 6 6 25 3 3 3 15 15 27 7 7 8 4 4 4 29 29 30 7 7 17 2 2 2 33 33 34 10 10 10 36 36 37 11 11 18 1 1 13 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 41 9 14 14 6 7 10 7 10 10 5 12 19 12 19 19 4 8 20 8 20 20 9 21 22 21 22 22 11 13 13 11 23 24 23 24 24 6 25 26 25 26 26 15 27 28 27 28 28 8 16 16 29 30 31 30 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 13 18 18 17 40 40 108.9405 114.2032 113.3521 111.2802 109.28 108.9887 109.8468 107.8283 108.9531 111.8917 107.9544 115.4617 109.7411 110.6202 106.7735 105.959 110.1271 116.4122 106.8841 108.4123 107.853 106.7977 113.1828 110.6112 109.7536 108.6859 108.516 105.8041 120.2862 121.6876 117.9482 115.3292 110.9087 107.6113 109.6874 106.6921 106.0973 112.0624 109.5073 111.1692 107.6237 110.1321 106.1065 110.7552 111.2576 111.2734 109.5193 109.4165 104.4256 122.2429 120.05 117.6972 111.4856 112.7279 110.2931 108.0787 106.5125 107.4654 121.3862 121.0742 117.5314 110.9145 112.8235 110.1815 108.5054 106.4005 107.7593 112.3701 114.5659 108.8862 108.1728 105.9666 106.3687 120.8273 120.1171 119.0551 119.9186 119.9516 120.1292 119.6253 119.4317 120.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 9 9 9 14 14 14 5 5 5 14 14 14 5 5 5 9 9 9 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 19 19 19 3 3 3 5 5 5 19 19 19 2 2 2 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 13 13 3 3 11 11 5 5 23 23 24 24 3 3 3 27 27 27 28 28 28 7 7 8 8 7 7 32 32 11 11 39 39 1 1 13 13 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 18 4 8 20 4 8 20 6 25 26 6 25 26 33 34 35 33 34 35 5 12 19 5 12 19 5 12 19 9 21 22 9 21 22 9 21 22 11 13 11 13 11 13 15 27 28 15 27 28 15 27 28 2 8 20 2 8 20 2 8 20 29 30 31 29 30 31 29 30 31 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 8 16 8 16 17 32 17 32 7 16 7 16 7 16 36 37 38 36 37 38 36 37 38 18 39 18 39 1 18 1 18 17 40 17 40 16 40 16 40 -179.8981 -0.1839 59.8883 -64.0034 176.79 -171.2478 64.8605 -54.3461 -52.5034 -171.8545 71.2217 177.5967 58.2456 -58.6783 51.3913 -70.5784 168.9399 -178.2638 59.7665 -60.7151 57.4271 -66.9277 173.441 -60.1792 175.466 55.8348 176.9045 52.5496 -67.0816 -52.1351 -174.3719 69.2542 66.1984 -56.0384 -172.4123 -172.1631 65.6001 -50.7738 27.989 -155.2888 -90.5313 86.191 149.672 -33.6058 62.5296 -59.532 -175.5292 -177.7934 60.145 -55.8521 -58.6586 179.2798 63.2827 -61.2342 67.1784 -177.5306 65.9787 -165.6088 -50.3178 -179.1717 -50.7592 64.5318 -67.1568 54.6094 174.7301 169.8897 -68.344 51.7766 54.5296 176.2958 -63.5836 84.1652 -41.2726 -156.9105 -40.6044 -166.0422 78.3199 -156.5814 77.9808 -37.6571 48.6911 169.1424 -75.6132 171.9957 -67.5529 47.6915 -73.3925 47.0588 162.3032 -2.1523 179.0219 -178.9951 2.1791 -178.6673 0.2621 -1.8713 177.0581 8.5041 -172.6438 134.5694 -46.5785 -110.9283 67.9239 -68.051 55.933 174.8721 55.0222 179.0062 -62.0547 168.9262 -67.0898 51.8493 -1.2078 179.0536 179.9138 0.1752 -179.7388 0.5475 1.2953 -178.4184 -0.1613 -179.7456 179.5799 -0.0043 -179.2174 0.3604 0.4962 -179.926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11233 LenP2D= 37349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.70D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00488 0.00562 0.00676 0.00788 0.00856 0.00973 0.01218 0.01257 0.01453 0.01524 0.02049 0.02074 0.02093 0.02105 0.02187 0.02191 0.02196 0.02225 0.02972 0.03462 0.03552 0.03906 0.04276 0.04486 0.04536 0.04767 0.04902 0.05088 0.05248 0.05324 0.05429 0.05490 0.05631 0.05735 0.05812 0.06075 0.06294 0.06698 0.06980 0.07507 0.08168 0.08254 0.08898 0.08957 0.09170 0.09575 0.10583 0.11017 0.12696 0.13196 0.14372 0.15197 0.15527 0.15836 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16022 0.16067 0.16126 0.16610 0.17043 0.18741 0.21786 0.22895 0.23028 0.23289 0.24658 0.24872 0.25120 0.26005 0.26532 0.27531 0.27835 0.28339 0.28968 0.29986 0.30274 0.32633 0.32685 0.33763 0.33780 0.33841 0.33914 0.33958 0.33968 0.34025 0.34071 0.34124 0.34169 0.34185 0.34201 0.34230 0.34251 0.34326 0.34392 0.34454 0.34588 0.34735 0.35073 0.35231 0.35312 0.35734 0.36857 0.39079 0.41365 0.43846 0.45616 0.46779 0.47120 0.49672 0.52859 RFO step: Lambda=-1.56691190D-07. 1 2 0.00060492 0.00000043 0.00000045 0.00000020 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 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 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 2.66740 1.86920 2.81516 2.79881 2.78005 2.97007 2.96321 2.92824 2.94760 2.93308 2.91747 2.09774 2.94190 2.09597 2.91050 2.09259 2.09129 2.69936 2.67759 2.88348 2.09488 2.09818 2.09338 2.11375 2.91721 2.09204 2.09337 2.67617 2.08653 2.08451 2.09125 2.66243 2.06611 2.08905 2.11613 2.09021 2.08869 2.08702 2.08919 2.66246 2.07371 2.67160 2.07451 1.92934 1.99828 1.99579 1.97069 1.89355 1.90056 1.94367 1.87972 1.88468 1.95947 1.89063 2.01183 1.87734 1.93368 1.86049 1.88327 1.92219 2.02182 1.84493 1.90067 1.89171 1.87769 1.96932 1.90635 1.89804 1.90760 1.90475 1.87546 2.11110 2.10160 2.06871 1.99285 1.92064 1.88056 1.91669 1.90215 1.84464 1.93261 1.88314 1.95824 1.90815 1.91776 1.86177 2.01808 1.88508 1.90403 1.90936 1.90769 1.83023 2.13213 2.08048 2.07054 1.96275 1.94174 1.91078 1.90248 1.87241 1.87014 2.11818 2.11912 2.04587 1.91488 1.99590 1.91054 1.88204 1.88477 1.87228 1.94814 1.94117 1.93095 1.88260 1.87570 1.88250 2.13163 2.07317 2.07838 2.03684 2.14394 2.10240 2.06486 2.10606 2.11225 3.13668 -0.00292 1.03608 -1.13018 3.07598 -2.93427 1.18265 -0.89437 -0.93986 -3.02747 1.20987 3.01866 0.93105 -1.11480 0.86870 -1.24815 2.93402 -3.08862 1.07772 -1.02330 1.01235 -1.16477 3.01710 -1.02892 3.07714 0.97583 3.08427 0.90715 -1.19416 -0.95697 -3.08235 1.15893 1.09763 -1.02775 -3.06965 -3.06577 1.09204 -0.94987 0.47640 -2.73011 -1.57366 1.50302 2.63704 -0.56947 1.04403 -1.10110 -3.08119 3.12124 0.97612 -1.00397 -1.09238 3.04569 1.06559 -1.05265 1.18210 -3.06319 1.17013 -2.87831 -0.84041 -3.06842 -0.83367 1.20423 -1.01710 1.12275 -3.09672 3.11156 -1.03178 1.03194 1.08096 -3.06238 -0.99866 1.43932 -0.72520 -2.72838 -0.73807 -2.90258 1.37742 -2.78489 1.33378 -0.66940 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0.00009 -0.00022 0.00005 -0.00010 -0.00029 -0.00002 -0.00017 0.00022 0.00023 0.00029 0.00034 0.00034 0.00041 0.00071 0.00072 0.00078 0.00016 -0.00032 0.00012 -0.00036 -0.00013 -0.00061 0.00049 0.00086 0.00085 0.00019 0.00056 0.00055 0.00054 0.00091 0.00089 -0.00004 0.00005 -0.00008 -0.00035 -0.00026 -0.00039 -0.00034 -0.00025 -0.00038 0.00008 -0.00004 0.00017 0.00024 0.00013 0.00033 0.00032 0.00020 0.00041 0.00013 0.00019 0.00007 0.00007 0.00013 0.00000 0.00034 0.00041 0.00028 -0.00046 -0.00033 -0.00055 -0.00024 -0.00012 -0.00034 -0.00055 -0.00042 -0.00064 -0.00009 -0.00018 0.00037 0.00029 0.00017 0.00012 -0.00030 -0.00035 0.00008 0.00017 0.00022 0.00031 0.00002 0.00011 0.00119 0.00142 0.00148 0.00096 0.00119 0.00124 0.00091 0.00114 0.00120 -0.00014 0.00006 -0.00022 -0.00002 0.00004 0.00015 0.00009 0.00021 -0.00001 0.00003 -0.00021 -0.00017 0.00012 0.00008 0.00000 -0.00004 2.66713 1.86916 2.81497 2.79863 2.77994 2.96968 2.96308 2.92836 2.94758 2.93335 2.91752 2.09777 2.94194 2.09597 2.91059 2.09266 2.09132 2.69938 2.67759 2.88361 2.09491 2.09824 2.09349 2.11386 2.91710 2.09209 2.09341 2.67620 2.08666 2.08453 2.09123 2.66248 2.06612 2.08913 2.11613 2.09027 2.08877 2.08700 2.08937 2.66248 2.07369 2.67165 2.07460 1.92949 1.99834 1.99584 1.97082 1.89348 1.90061 1.94329 1.87989 1.88468 1.95970 1.89071 2.01162 1.87758 1.93355 1.86045 1.88335 1.92228 2.02195 1.84500 1.90048 1.89153 1.87775 1.96952 1.90653 1.89803 1.90739 1.90471 1.87532 2.11096 2.10177 2.06866 1.99290 1.92083 1.88066 1.91650 1.90202 1.84462 1.93281 1.88325 1.95826 1.90794 1.91766 1.86174 2.01821 1.88502 1.90406 1.90904 1.90787 1.83026 2.13217 2.08053 2.07045 1.96274 1.94175 1.91064 1.90238 1.87241 1.87037 2.11826 2.11907 2.04584 1.91496 1.99596 1.91051 1.88212 1.88458 1.87227 1.94809 1.94140 1.93097 1.88269 1.87549 1.88242 2.13155 2.07329 2.07834 2.03694 2.14397 2.10228 2.06496 2.10594 2.11227 3.13631 -0.00340 1.03570 -1.13049 3.07548 -2.93436 1.18264 -0.89458 -0.93927 -3.02681 1.21049 3.01899 0.93145 -1.11443 0.86992 -1.24712 2.93504 -3.08713 1.07901 -1.02201 1.01232 -1.16453 3.01720 -1.02914 3.07719 0.97573 3.08397 0.90712 -1.19434 -0.95675 -3.08212 1.15922 1.09797 -1.02740 -3.06924 -3.06506 1.09275 -0.94909 0.47656 -2.73043 -1.57355 1.50265 2.63691 -0.57008 1.04452 -1.10023 -3.08034 3.12143 0.97668 -1.00343 -1.09184 3.04659 1.06649 -1.05269 1.18215 -3.06326 1.16978 -2.87856 -0.84079 -3.06876 -0.83392 1.20385 -1.01702 1.12271 -3.09656 3.11180 -1.03165 1.03227 1.08128 -3.06217 -0.99825 1.43945 -0.72500 -2.72831 -0.73800 -2.90246 1.37742 -2.78455 1.33418 -0.66912 0.89982 2.97248 -1.27323 3.02471 -1.18582 0.85166 -1.21236 0.86030 2.89778 -0.05719 3.09367 -3.13460 0.01626 -3.09302 0.05404 -0.01526 3.13180 0.18608 -2.96473 2.35285 -0.79796 -1.91748 1.21489 -1.10258 1.00118 3.09306 1.02942 3.13318 -1.05813 3.02427 -1.15516 0.93672 -0.00681 3.13957 -3.13947 0.00692 -3.13541 0.00435 0.00093 3.14069 -0.00418 -3.14088 3.13261 -0.00409 -3.13807 -0.00139 0.00547 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000016 0.003855 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.020141e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 17 41 5 9 14 4 6 7 10 5 12 19 8 20 9 21 22 11 13 11 23 24 25 26 15 27 28 16 29 30 31 17 32 33 34 35 36 37 38 18 39 18 40 1.4115 0.9891 1.4897 1.4811 1.4711 1.5717 1.5681 1.5496 1.5598 1.5521 1.5439 1.1101 1.5568 1.1091 1.5402 1.1074 1.1067 1.4284 1.4169 1.5259 1.1086 1.1103 1.1078 1.1185 1.5437 1.1071 1.1078 1.4162 1.1041 1.1031 1.1066 1.4089 1.0933 1.1055 1.1198 1.1061 1.1053 1.1044 1.1056 1.4089 1.0974 1.4138 1.0978 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 5 5 9 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 21 3 3 11 5 5 5 11 11 23 2 2 2 6 6 25 3 3 3 15 15 27 7 7 8 4 4 4 29 29 30 7 7 17 2 2 2 33 33 34 10 10 10 36 36 37 11 11 18 1 1 13 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 41 9 14 14 6 7 10 7 10 10 5 12 19 12 19 19 4 8 20 8 20 20 9 21 22 21 22 22 11 13 13 11 23 24 23 24 24 6 25 26 25 26 26 15 27 28 27 28 28 8 16 16 29 30 31 30 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 13 18 18 17 40 40 110.5432 114.4933 114.3506 112.9125 108.4922 108.8942 111.3638 107.6999 107.9841 112.2696 108.3253 115.2695 107.5635 110.7917 106.5982 107.9035 110.1332 115.842 105.7066 108.9004 108.3868 107.5837 112.8338 109.2259 108.7498 109.2974 109.134 107.4558 120.9573 120.4128 118.5283 114.182 110.0447 107.7483 109.8181 108.9849 105.6901 110.7307 107.8959 112.1987 109.329 109.8794 106.6718 115.6273 108.0069 109.0929 109.3981 109.3025 104.8646 122.1618 119.2029 118.6331 112.4571 111.2536 109.4795 109.0038 107.281 107.1509 121.3626 121.4169 117.2197 109.7147 114.3566 109.4661 107.8329 107.9891 107.274 111.6202 111.221 110.6355 107.8648 107.4695 107.8594 122.1332 118.7841 119.0822 116.7023 122.8389 120.4587 118.3076 120.6686 121.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 9 9 9 14 14 14 5 5 5 14 14 14 5 5 5 9 9 9 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 19 19 19 3 3 3 5 5 5 19 19 19 2 2 2 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 13 13 3 3 11 11 5 5 23 23 24 24 3 3 3 27 27 27 28 28 28 7 7 8 8 7 7 32 32 11 11 39 39 1 1 13 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 18 4 8 20 4 8 20 6 25 26 6 25 26 33 34 35 33 34 35 5 12 19 5 12 19 5 12 19 9 21 22 9 21 22 9 21 22 11 13 11 13 11 13 15 27 28 15 27 28 15 27 28 2 8 20 2 8 20 2 8 20 29 30 31 29 30 31 29 30 31 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 8 16 8 16 17 32 17 32 7 16 7 16 7 16 36 37 38 36 37 38 36 37 38 18 39 18 39 1 18 1 18 17 40 17 40 16 40 16 179.7183 -0.1676 59.3633 -64.7545 176.2407 -168.1213 67.7609 -51.2439 -53.8499 -173.4613 69.3206 172.9564 53.345 -63.8731 49.7726 -71.5138 168.1068 -176.9648 61.7488 -58.6306 58.0033 -66.7364 172.8674 -58.9529 176.3074 55.9112 176.7154 51.9757 -68.4205 -54.8304 -176.6058 66.4018 62.8897 -58.8857 -175.8782 -175.6555 62.5691 -54.4233 27.2957 -156.4238 -90.1641 86.1165 151.0911 -32.6283 59.8183 -63.0881 -176.5392 178.8341 55.9277 -57.5234 -62.5885 174.5051 61.054 -60.3127 67.7292 -175.5077 67.0433 -164.9148 -48.1517 -175.8076 -47.7657 68.9974 -58.2757 64.3286 -177.4293 178.2793 -59.1164 59.1257 61.9345 -175.4612 -57.2191 82.4667 -41.5508 -156.3245 -42.2883 -166.3058 78.9205 -159.5627 76.4198 -38.3539 51.5823 170.3293 -72.9191 173.3173 -67.9357 48.8159 -69.4315 49.3155 166.0671 -3.2714 177.2645 -179.6206 0.9153 -177.2271 3.0894 -0.8574 179.4591 10.6569 -169.8761 134.7958 -45.7372 -109.8649 69.6021 -63.2417 57.2816 177.1343 58.9266 179.4499 -60.6975 173.2257 -66.251 53.6017 -0.3822 179.8804 -179.8653 0.3973 -179.6483 0.2404 0.048 179.9367 -0.239 -179.9609 179.4976 -0.2243 -179.805 -0.0841 0.3134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:15,12,14,10,16,18,6,9,8,13,4,11,17,7,5,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:41ONCCCCC3CCCC3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s7;s2;s10;s11;s1s13;s16s17;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.981406 0.000000 4.966154 2.929861 0.000000 6.159469 2.478502 1.564067 0.000000 6.525615 1.477025 2.515341 1.545938 0.000000 5.539694 2.487073 1.551255 2.540655 2.916346 0.000000 3.682632 3.533213 1.544563 2.530631 2.937255 2.501843 0.000000 5.668369 2.566610 2.998825 2.505054 1.542426 3.618580 2.560439 0.000000 6.133999 1.463685 2.576133 2.958389 2.469134 1.534783 3.063708 3.115962 0.000000 5.144141 4.323026 1.545087 2.544506 3.888897 2.520046 2.559803 4.409680 3.907943 0.000000 4.159463 3.368147 2.565925 2.853169 2.579548 3.341836 1.413092 1.510475 3.263871 3.819946 0.000000 7.498215 3.018042 2.623034 1.538055 2.535799 3.157939 3.942887 3.863235 3.656035 3.024538 4.382261 0.000000 2.387688 4.815079 2.579025 3.826353 4.341349 3.315458 1.407662 3.826478 4.069106 2.968119 2.417203 5.129105 0.000000 7.856923 1.459619 4.322260 3.800405 2.453812 3.787259 4.655078 3.106146 2.413214 5.763930 4.142452 4.281682 5.892476 0.000000 5.135348 5.257348 2.514221 3.010028 4.430050 3.868372 2.999615 4.692944 5.085564 1.510082 4.060385 3.564051 3.256382 6.648843 0.000000 3.647137 4.582508 3.859362 4.233925 3.861528 4.555501 2.442171 2.496660 4.383668 4.953648 1.406172 5.769252 2.777492 5.095788 5.013662 0.000000 1.361260 5.722111 3.868445 4.938720 5.199409 4.533432 2.445576 4.307269 5.005602 4.335145 2.798270 6.350022 1.396859 6.587239 4.395512 2.402856 0.000000 2.380891 5.629416 4.371264 5.103910 5.009146 5.046730 2.826997 3.790862 5.141202 5.164390 2.432693 6.620224 2.413834 6.250144 5.156007 1.391260 1.388581 0.000000 6.102325 3.402134 2.194685 1.099412 2.140004 3.495176 2.729508 2.612499 3.943556 2.839569 2.896919 2.122303 3.920631 4.580440 2.712314 4.124933 4.896709 4.980472 0.000000 7.495678 2.081390 3.465711 2.153912 1.098960 3.899420 3.941061 2.136941 3.381368 4.684855 3.447903 2.668649 5.346803 2.626464 5.060613 4.613660 6.155276 5.853085 2.468978 0.000000 5.013579 3.413536 2.193454 3.504136 3.883051 1.098018 2.709474 4.313142 2.154303 2.811156 3.705679 4.179725 3.052364 4.562071 4.188068 4.698997 4.203139 4.908112 4.345582 4.917525 0.000000 6.472387 2.834978 2.182387 2.848493 3.405963 1.097841 3.460996 4.421956 2.151973 2.677647 4.332733 2.890510 4.241344 4.136375 4.114282 5.604937 5.530792 6.110775 3.860911 4.210326 1.751430 0.000000 6.096021 2.733539 3.870155 3.460621 2.187419 4.164943 3.340194 1.095362 3.284173 5.355823 2.143858 4.702755 4.482673 2.740686 5.745846 2.695376 4.764608 4.039460 3.678065 2.602344 4.779143 4.990991 0.000000 6.065465 3.436359 3.634501 2.865673 2.147859 4.521218 3.176942 1.099214 4.157278 4.854421 2.107984 4.133980 4.362224 3.897602 4.812767 2.796910 4.729836 4.096415 2.553140 2.294935 5.250124 5.251149 1.753789 0.000000 6.891720 2.102235 3.492261 3.891261 3.402412 2.140026 4.075536 4.140573 1.097398 4.641707 4.323532 4.296559 4.939592 2.647268 5.948716 5.360190 5.860972 6.047643 4.933194 4.172363 2.503632 2.367140 4.161929 5.182264 0.000000 5.508397 2.122470 2.954588 3.502783 2.837553 2.171949 2.860447 2.910215 1.096820 4.355705 2.813492 4.497449 3.708343 2.675712 5.408926 3.669811 4.388058 4.377306 4.320047 3.802211 2.413796 3.049368 2.865486 4.008319 1.753606 0.000000 6.202647 4.469079 2.194612 2.793151 4.193959 2.772742 3.516638 5.027652 4.166014 1.095961 4.685973 2.672074 4.031322 5.926045 2.141828 5.914878 5.412492 6.219048 3.219307 4.853508 3.188563 2.474103 5.955513 5.468999 4.734517 4.835950 0.000000 4.682552 4.943807 2.195002 3.510578 4.699519 2.738538 2.850441 5.079807 4.221271 1.096218 4.246283 4.027332 2.771894 6.345655 2.140711 5.211934 4.108433 5.161060 3.854022 5.594876 2.583046 2.937777 5.940391 5.623449 4.834357 4.546992 1.732462 0.000000 7.617392 4.049385 2.954980 2.189607 3.492109 3.681335 4.306251 4.655427 4.494838 2.775236 4.954285 1.093803 5.307804 5.359455 3.081649 6.299931 6.578428 7.003019 2.434451 3.646375 4.566686 3.313350 5.590104 4.821477 5.121323 5.312436 2.216189 3.785931 0.000000 7.842286 2.795477 2.879939 2.204753 2.882455 2.844446 4.317913 4.333933 3.281900 3.313322 4.836337 1.093497 5.456992 4.029304 4.210747 6.242028 6.728127 7.063024 3.063117 3.109893 3.851023 2.275812 5.024978 4.811410 3.671042 4.280464 2.782810 4.141192 1.770445 0.000000 8.313405 3.312773 3.557026 2.176191 2.715498 4.088467 4.706523 4.058914 4.289628 4.055855 4.878356 1.095907 5.976152 4.313377 4.383177 6.218092 7.105456 7.209455 2.477375 2.383253 5.153877 3.848471 4.814694 4.135715 4.901024 5.102221 3.722554 5.090134 1.754656 1.765242 0.000000 2.587055 5.342103 2.806003 4.236368 4.993212 3.400800 2.177010 4.728473 4.459177 2.673278 3.415059 5.321172 1.086103 6.528502 3.075334 3.862502 2.129172 3.379505 4.399016 6.007723 2.933862 4.148753 5.429868 5.282380 5.201426 4.257122 3.674872 2.110879 5.333819 5.559000 6.275967 0.000000 8.617335 2.114709 4.910282 4.056486 2.662498 4.596696 5.296503 3.377218 3.372016 6.301917 4.668913 4.361414 6.616473 1.095430 7.037156 5.613168 7.302421 6.872825 4.691561 2.360910 5.476176 4.848763 3.024629 3.901398 3.648330 3.692582 6.398758 7.011205 5.452668 4.224927 4.113779 7.290629 0.000000 7.446684 2.137453 4.615182 4.270893 2.836666 4.151075 4.583552 2.913417 2.706851 6.137005 3.841048 5.043395 5.717032 1.094779 6.953549 4.535065 6.194751 5.689233 4.935581 3.133674 4.763011 4.723918 2.213977 3.738375 3.029764 2.503908 6.471071 6.635963 6.092022 4.903965 5.128089 6.465139 1.777577 0.000000 8.489582 2.106088 4.935196 4.564583 3.392236 4.087621 5.393952 4.143392 2.675408 6.293594 5.038435 4.830401 6.546950 1.096030 7.336431 5.978939 7.284556 7.040414 5.454585 3.577645 4.760530 4.262597 3.761946 4.980593 2.436860 3.038087 6.342718 6.782924 5.885747 4.342309 4.904743 7.078766 1.754776 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13223 0.85950 0.94602 0.88070 1.00456 1.20454 1.27889 0.21362 0.40711 0.49048 1.15931 0.83093 0.82588 0.74105 1.10034 1.03326 0.90726 0.23404 0.18344 0.02823 1.17433 0.81381 0.71720 0.57977 0.85636 0.86838 0.86273 -0.01650 -0.04331 -0.08903 1.17429 0.81397 0.71770 0.61216 0.87237 0.86147 0.89501 0.02987 0.01322 0.13126 1.17434 0.81395 0.72302 0.62408 0.88853 0.88389 0.82503 0.17020 0.01932 0.06274 1.17426 0.81403 0.72173 0.65524 0.91667 0.87952 0.87873 0.18409 0.11518 0.17002 1.17437 0.81366 0.74902 0.45504 0.90686 0.88073 0.80243 -0.09891 -0.06212 0.06354 1.17419 0.81406 0.71964 0.66073 0.87545 0.91617 0.91230 0.10388 0.22124 0.21926 1.17427 0.81416 0.72977 0.63315 0.89293 0.90713 0.85688 0.18438 0.13048 0.11585 1.17424 0.81412 0.72230 0.65342 0.92026 0.87312 0.89176 0.18738 0.13586 0.12125 1.17431 0.81381 0.74840 0.41593 0.90675 0.88725 0.81914 -0.06315 -0.11102 0.11739 1.17420 0.81424 0.72292 0.71570 0.88718 0.90792 0.93277 0.17532 0.20982 0.26466 1.17424 0.81396 0.74290 0.55270 0.91202 0.90797 0.84528 0.13314 0.23649 0.26789 1.17423 0.81427 0.73678 0.67759 0.92229 0.82932 0.95319 0.19628 0.11630 0.23692 1.17418 0.81429 0.72284 0.69171 0.92391 0.92319 0.89033 0.23323 0.22924 0.15481 1.17434 0.81397 0.75005 0.54150 0.92027 0.90100 0.81492 0.03673 0.20251 0.22852 1.17436 0.81392 0.77517 0.27631 0.81670 0.92236 0.83528 -0.01043 -0.04153 0.12511 1.17426 0.81405 0.74129 0.55404 0.93289 0.88861 0.84643 0.18841 0.11897 0.22015 0.52165 0.24983 0.52368 0.25145 0.51708 0.27083 0.51836 0.26613 0.51864 0.25158 0.51570 0.25418 0.52079 0.26352 0.52219 0.26663 0.51965 0.25095 0.52137 0.27326 0.51838 0.26260 0.51449 0.23790 0.51518 0.27395 0.51795 0.21661 0.51744 0.25734 0.52025 0.28768 0.51704 0.25378 0.51825 0.25505 0.51562 0.22675 0.51589 0.27102 0.52142 0.23913 0.51979 0.26176 0.49413 0.15268 0.3876 1.7961 -0.7580 1.9877 -104.9829 -104.7876 -109.1048 5.8309 -1.4334 -2.0347 1.3088 1.5042 -2.8130 5.8309 -1.4334 -2.0347 98.4042 16.7491 3.4761 10.4833 53.7749 -11.5351 -5.8391 5.6874 -0.8394 -0.9139 -2865.6525 -1759.5634 -718.0745 193.2288 -20.9198 15.9566 -35.7597 -2.2925 -11.9060 -788.8968 -670.2294 -415.7489 7.9533 -9.5880 0.1654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,12,14,10,16,18,6,9,8,13,4,11,17,7,5,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:41ONCCCCC3CCCC3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s7;s2;s10;s11;s1s13;s16s17;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991310 0.000000 4.972433 2.943466 0.000000 6.202780 2.494011 1.571691 0.000000 6.582996 1.489721 2.532444 1.552118 0.000000 5.534370 2.486079 1.568061 2.548017 2.932383 0.000000 3.719819 3.520350 1.549557 2.539414 2.941650 2.517422 0.000000 5.768136 2.581601 3.038921 2.529439 1.556786 3.668542 2.586350 0.000000 6.095719 1.481066 2.589466 2.982854 2.498458 1.540172 3.039289 3.148055 0.000000 5.116406 4.357578 1.559804 2.586374 3.931991 2.530246 2.581866 4.470428 3.927352 0.000000 4.242589 3.355818 2.592059 2.876943 2.588052 3.371371 1.428442 1.525872 3.246121 3.866272 0.000000 7.529432 3.048283 2.631599 1.543858 2.548287 3.156424 3.956037 3.891085 3.696126 3.065103 4.410773 0.000000 2.400974 4.800755 2.575213 3.839283 4.354235 3.317327 1.416919 3.865935 4.029292 2.962035 2.445687 5.141695 0.000000 7.941261 1.471137 4.366956 3.829144 2.488127 3.813169 4.695296 3.168276 2.460562 5.819385 4.187906 4.294950 5.935900 0.000000 5.250514 5.393274 2.626587 3.141884 4.585457 3.957971 3.174655 4.894064 5.204943 1.543719 4.271233 3.630033 3.399262 6.817522 0.000000 3.740923 4.568104 3.883468 4.274587 3.887878 4.571715 2.453557 2.530772 4.342736 4.995720 1.416166 5.814695 2.796188 5.145063 5.239695 0.000000 1.411529 5.709360 3.880289 4.973181 5.227487 4.537978 2.463861 4.357799 4.955789 4.346794 2.832933 6.384692 1.408899 6.637669 4.570699 2.423389 0.000000 2.481007 5.628473 4.411531 5.164997 5.054728 5.074282 2.863011 3.847591 5.103919 5.215568 2.472462 6.684818 2.450118 6.310982 5.388614 1.408911 1.413752 0.000000 6.127907 3.424890 2.180699 1.110076 2.150745 3.497734 2.707542 2.613074 3.959401 2.867822 2.893124 2.160893 3.905915 4.623738 2.842914 4.148325 4.908865 5.022738 0.000000 7.590225 2.084241 3.493752 2.173776 1.109141 3.909053 3.969900 2.167265 3.407015 4.743759 3.485481 2.677026 5.386214 2.624528 5.230634 4.679244 6.217784 5.937185 2.522141 0.000000 4.982418 3.434165 2.197410 3.512444 3.917268 1.107352 2.730490 4.387378 2.173845 2.773792 3.753329 4.172238 3.045664 4.624533 4.234100 4.726840 4.198899 4.936635 4.339862 4.947268 0.000000 6.484574 2.808093 2.190684 2.817221 3.380891 1.106661 3.478331 4.440209 2.171218 2.697410 4.351374 2.837164 4.261746 4.115277 4.162809 5.619827 5.554544 6.149308 3.837696 4.163479 1.784974 0.000000 6.219737 2.735002 3.918119 3.487641 2.198986 4.217709 3.378432 1.108564 3.311835 5.423208 2.168911 4.729044 4.537491 2.792510 5.959351 2.735194 4.827904 4.100791 3.690785 2.616588 4.867918 5.011074 0.000000 6.212713 3.462338 3.689526 2.903137 2.170300 4.582428 3.230549 1.110311 4.201828 4.936197 2.159487 4.168507 4.434685 3.957669 5.036272 2.884520 4.824482 4.203218 2.572747 2.336000 5.333909 5.273983 1.768455 0.000000 6.855294 2.104526 3.533638 3.930125 3.426055 2.174563 4.073364 4.164587 1.107769 4.694080 4.310981 4.354571 4.921019 2.640870 6.082941 5.313072 5.818423 6.005265 4.967461 4.180722 2.555339 2.431432 4.167119 5.218150 0.000000 5.426039 2.167149 2.949233 3.520768 2.876750 2.189726 2.797367 2.938218 1.118550 4.347703 2.758430 4.538665 3.621709 2.793827 5.516250 3.577115 4.280499 4.277770 4.313081 3.850291 2.445182 3.089943 2.907325 4.046934 1.785853 0.000000 6.160873 4.454686 2.173981 2.824787 4.210585 2.695792 3.516643 5.069001 4.122420 1.107062 4.712908 2.711554 4.010545 5.916695 2.178042 5.942862 5.411680 6.257928 3.281053 4.889634 3.058861 2.389899 5.990836 5.545809 4.715580 4.778896 0.000000 4.574482 4.944732 2.188726 3.538455 4.715160 2.726510 2.827735 5.102965 4.196104 1.107764 4.243432 4.076533 2.708438 6.368410 2.177328 5.190032 4.052341 5.141958 3.867057 5.631154 2.505792 2.980016 5.966810 5.674008 4.849477 4.478716 1.755545 0.000000 7.613944 4.051342 2.913327 2.214711 3.527032 3.588326 4.304469 4.718863 4.466338 2.744324 4.999318 1.104143 5.290683 5.359706 3.094396 6.367802 6.599298 7.077376 2.542543 3.713660 4.446817 3.150296 5.647560 4.925478 5.100594 5.291174 2.177438 3.765425 0.000000 7.905612 2.721664 2.940632 2.198846 2.802570 2.876517 4.350707 4.291753 3.287096 3.462131 4.835357 1.103073 5.510954 3.900145 4.365936 6.248549 6.782039 7.112885 3.091744 2.979371 3.897654 2.283995 4.958239 4.772179 3.696253 4.294671 2.930605 4.305341 1.796972 0.000000 8.341419 3.442808 3.570339 2.178905 2.776839 4.139773 4.716143 4.101244 4.415494 4.069263 4.910181 1.106644 5.980000 4.429901 4.383823 6.269832 7.133585 7.272771 2.468214 2.443240 5.196800 3.852218 4.874228 4.153625 5.054291 5.222486 3.750227 5.121085 1.780376 1.778027 0.000000 2.559613 5.344944 2.801098 4.242147 5.010277 3.418048 2.195018 4.774035 4.446908 2.638041 3.451275 5.323071 1.093341 6.585144 3.134708 3.888650 2.142327 3.419669 4.370390 6.043437 2.937435 4.190224 5.496229 5.350020 5.220298 4.207823 3.629917 2.026031 5.278603 5.639031 6.263212 0.000000 8.714536 2.117442 4.926808 4.050704 2.672805 4.597058 5.324657 3.431532 3.411623 6.328633 4.714571 4.327060 6.653859 1.105479 7.173139 5.684147 7.362308 6.954994 4.710889 2.327691 5.515431 4.785207 3.083353 3.950651 3.645988 3.805294 6.365498 7.013546 5.428927 4.024518 4.179978 7.330476 0.000000 7.615384 2.185640 4.736822 4.360491 2.914257 4.260334 4.699316 3.016862 2.807536 6.270111 3.945259 5.112013 5.841273 1.119805 7.213682 4.630716 6.316323 5.802279 5.026972 3.161970 4.917164 4.788864 2.294293 3.827438 3.060977 2.679333 6.537928 6.732459 6.158538 4.842407 5.271572 6.609858 1.798403 0.000000 8.534955 2.114761 4.956771 4.580135 3.423674 4.082140 5.413306 4.205273 2.703007 6.318385 5.071810 4.830481 6.562357 1.106091 7.466659 6.012194 7.305556 7.077531 5.489314 3.581081 4.789013 4.214361 3.820555 5.045558 2.404975 3.147925 6.290980 6.773738 5.847060 4.203429 5.030347 7.107248 1.789074 1.792481 0.000000 6.107401 5.309160 2.937044 2.857646 4.330782 4.335384 3.620716 4.760392 5.424773 2.205011 4.457381 3.131596 4.159379 6.683411 1.105287 5.514590 5.284531 5.888940 2.335998 4.762047 4.846831 4.436197 5.861385 4.722272 6.329225 5.831360 2.532738 3.106695 2.551761 4.048191 3.667293 4.092338 6.870709 7.152201 7.393671 0.000000 4.429375 5.658888 2.885670 3.497175 4.738773 4.315150 2.849824 4.684887 5.420883 2.199317 3.836515 4.339757 2.831874 7.012128 1.104401 4.567066 3.781515 4.568615 3.020674 5.440942 4.487574 4.764447 5.726392 4.754722 6.381743 5.512671 3.105114 2.573031 3.992753 5.112238 5.027286 2.718528 7.400153 7.243772 7.745273 1.786142 0.000000 5.693188 6.362958 3.571598 4.154548 5.638802 4.722935 4.150000 5.996554 6.089909 2.192771 5.320852 4.402196 4.129696 7.811309 1.105554 6.217972 5.250581 6.212522 3.890710 6.260402 4.859474 4.788228 7.055924 6.132643 6.884762 6.436249 2.529436 2.483452 3.658713 5.069167 5.154403 3.617505 8.178558 8.246751 8.396439 1.782573 1.786297 0.000000 4.638856 4.922086 4.758712 4.889047 4.223909 5.386236 3.443204 2.702262 4.909709 5.963690 2.169400 6.398223 3.893528 5.218678 6.162111 1.097359 3.417954 2.166152 4.715319 4.830469 5.630342 6.408373 2.564851 2.850857 5.831297 4.110110 6.863814 6.235961 7.051035 6.831236 6.703428 4.985960 5.640492 4.547066 6.133382 6.311281 5.494107 7.171243 0.000000 2.755905 6.587530 5.509237 6.225672 6.028354 6.127657 3.960774 4.714329 6.069524 6.280116 3.464722 7.755250 3.449802 7.138180 6.376826 2.183573 2.191705 1.097783 6.034005 6.857062 5.935401 7.213373 4.815739 4.973601 6.919315 5.163267 7.334847 6.155595 8.156185 8.189197 8.303778 4.325641 7.767817 6.512510 7.897769 6.876939 5.487948 7.152602 2.502292 0.000000 0.989138 7.624806 5.805039 6.946437 7.192703 6.359387 4.445220 6.215541 6.769923 6.049243 4.717115 8.335226 3.239449 8.459718 6.119104 3.932658 1.987635 2.538792 6.818878 8.167208 5.828586 7.351722 6.556383 6.598644 7.523215 5.995564 7.108030 5.551419 8.472536 8.729172 9.094776 3.531423 9.220915 8.020750 9.077953 6.920460 5.230521 6.580670 4.660380 2.392432 0.000000 0.6255059 0.3572212 0.2805478 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= 223 223 223 223 223 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11215 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.07D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 222 222 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.051270255426 -752.167381907867 -0.116111652441 -752.412764834123 -0.245382926256 -752.419910352567 -0.007145518444 -752.435682110782 -0.015771758214 -752.436481298638 -0.000799187857 -752.436514519296 -0.000033220658 -752.436520819682 -0.000006300385 -752.436557694844 -0.000036875162 -752.436558189410 -0.000000494566 -752.436558283159 -0.000000093749 -752.436558508324 -0.000000225166 -752.436558523596 -0.000000015272 -752.436558524248 -0.000000000652 -752.436558524330 -0.000000000082 -752.436558524325 0.000000000005 -752.436558524 16 7.494393473475e+02 -4.627210605665e+03 1.686861873050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52504869e-01 7.06658705e-01 -2.98204963e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020823952 -0.022221264 0.017602055 -0.007189811 -0.002498792 -0.001760116 -0.000424815 -0.001877355 0.003390062 -0.008148362 0.004264342 0.003327769 0.003014102 -0.005367123 -0.002499972 -0.004887608 0.003180114 0.000379207 -0.002999260 -0.000857221 0.001296969 0.001312204 -0.001850888 -0.002576673 0.001042656 -0.008290751 0.004085692 0.003964457 0.009209051 -0.000074848 -0.005694799 0.004341513 -0.002016266 0.002777511 -0.002264769 0.002454988 -0.001657131 -0.007519261 0.006019203 -0.008463291 -0.003925356 0.000702170 0.005280987 -0.021626523 -0.008481748 -0.002605927 -0.000099247 0.000268463 -0.019393575 0.000932657 -0.003935403 0.000445005 0.015300673 -0.009499101 0.006155001 0.000809394 -0.003750851 -0.006127840 0.001369777 -0.002426518 0.006116326 -0.000327890 0.002425823 -0.004929174 -0.004724206 -0.000869455 -0.001726179 0.007692118 0.001326974 -0.002501240 0.001422851 -0.007594412 -0.005820366 0.002682582 0.004237920 0.011865663 0.008463870 0.000681549 -0.007421767 -0.000093122 0.001099994 0.005136496 0.001756736 0.006558872 0.001913703 -0.007734858 -0.000981346 -0.002810809 0.002184874 0.005006654 -0.003944254 0.003553555 -0.004282496 0.000952293 -0.005573575 0.001840905 -0.002396123 -0.000046140 -0.006580419 0.008555188 0.012763120 -0.000019507 -0.002169891 0.000169374 0.006655564 -0.004636184 0.001580523 -0.005574714 0.004067559 0.006284968 0.000340635 0.003060073 -0.007751206 -0.001780069 -0.002370255 0.005012999 -0.003004323 0.007922783 0.004397336 -0.000965071 0.013912700 0.007277120 -0.001028162 0.022221264 0.006400020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.448553119913 -752.448563994374 -0.000010874461 -752.448563429745 0.000000564629 -752.448564163960 -0.000000734215 -752.448564174001 -0.000000010041 -752.448564174831 -0.000000000830 -752.448564175087 -0.000000000256 -752.448564175088 -0.000000000001 -752.448564175 8 7.484878807530e+02 -4.596434657519e+03 1.672086439898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 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 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 -18.785863 -13.976815 -9.959145 -9.918219 -9.908692 -9.906932 -9.905304 -9.904719 -9.902711 -9.900904 -9.899514 -9.892184 -9.891169 -9.890200 -9.884933 -9.884174 -9.873094 -9.869438 -0.962060 -0.834334 -0.778177 -0.739839 -0.709077 -0.677412 -0.670090 -0.666827 -0.631921 -0.607853 -0.593723 -0.559642 -0.547947 -0.542312 -0.526371 -0.505354 -0.481823 -0.443210 -0.437672 -0.426709 -0.412329 -0.406086 -0.397248 -0.383094 -0.381346 -0.377929 -0.367303 -0.360743 -0.356954 -0.349293 -0.342392 -0.341008 -0.334755 -0.327785 -0.324549 -0.311053 -0.309458 -0.302418 -0.300485 -0.288819 -0.288224 -0.284160 -0.270065 -0.259957 -0.255545 -0.246362 -0.213637 -0.185288 -0.149438 -0.034092 -0.017364 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1.076868 1.083724 1.100582 1.105695 1.108864 1.127205 1.135721 1.152992 1.164670 1.175088 1.178361 1.185726 1.192499 1.215726 1.244716 1.263615 1.277271 1.287508 1.320209 1.339841 1.353842 1.392692 1.468248 1.476867 1.514025 1.572529 1.632085 1.740911 22.339493 22.516015 22.565754 22.586174 22.587931 22.619165 22.625424 22.653745 22.676415 22.688569 22.707519 22.723874 22.727234 22.749448 22.782044 22.821201 31.568065 41.527721 29.117038 22.048887 15.956458 15.958464 15.958770 15.958025 15.953771 15.957489 15.954363 15.954026 15.954423 15.957324 15.952673 15.955751 15.957297 15.956139 15.957073 15.956122 2.580545 1.646293 1.511889 1.442730 1.446009 1.535240 1.496517 1.487396 1.562083 1.456021 1.498372 1.340781 1.489226 1.510764 1.499641 1.343116 1.543310 1.259743 1.122148 1.309046 1.080072 1.176920 1.255886 1.148981 1.206576 1.186396 1.070575 1.213745 1.102352 1.179721 1.138732 1.269202 1.207113 1.321646 1.463265 1.479396 1.254096 1.214826 1.365920 1.484038 1.312986 1.260165 1.499651 1.444092 1.381150 1.427850 1.216328 1.622353 1.714947 1.382013 1.631347 1.470077 1.095586 1.189658 1.428275 1.395753 1.107470 1.130344 1.429245 1.256507 1.232895 1.262452 1.231404 1.154076 1.161484 1.336084 1.240363 1.240659 1.140160 1.656170 1.075403 1.131441 1.284590 1.463812 1.135195 1.277929 1.238251 1.298614 1.454528 1.239656 1.325865 1.271119 1.370487 1.239717 1.405089 1.537600 1.340105 1.473374 1.424060 1.349062 1.528342 1.500003 1.709507 1.365986 1.413134 1.710917 1.499329 1.611893 1.611474 1.655201 1.717106 1.623317 1.957287 1.983268 1.767239 1.880618 2.096997 2.134814 2.098127 1.755044 1.733371 2.041219 2.237679 2.313219 2.156703 2.141854 2.300184 2.148870 1.860011 2.274445 1.989962 2.114589 2.131117 2.328334 1.989097 1.922962 2.101427 1.925493 1.994455 1.970792 2.444327 2.230855 1.991588 2.382826 2.772247 2.349348 2.195040 2.160989 2.556832 2.359212 2.371254 2.209083 2.269095 2.454220 2.284000 2.347103 2.685775 2.746328 3.010892 2.930372 3.050149 2.839798 2.645981 2.933111 2.688046 2.892462 2.937200 2.801781 2.941431 2.871041 2.766691 2.832039 2.715799 2.708602 2.991337 2.699059 2.741702 2.856329 2.817928 2.682462 2.667260 2.735581 2.699812 2.581208 2.713321 2.741884 2.676876 2.801635 2.930024 2.855993 3.064612 2.914593 2.913222 2.891832 3.092307 2.998291 3.202085 3.139587 4.068209 5.017553 57.408752 57.409287 57.400867 57.408798 57.404260 57.409931 57.406960 57.406752 57.385697 57.384407 57.385390 57.401826 57.400190 57.396062 57.401687 57.390290 80.072563 105.845395 7.484878807530D+02 PT2694.400S 2017-06-19T23:28:17.000+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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.417634 -0.043741 0.276256 -0.121326 -0.185096 -0.509468 0.315377 -0.616928 -0.439012 -0.493716 0.291194 -0.804723 -0.586598 -0.657181 -0.757723 -0.383800 0.312754 -0.479098 0.228518 0.224872 0.212093 0.215520 0.229783 0.230119 0.215694 0.211185 0.229400 0.205367 0.219017 0.247606 0.210864 0.265434 0.225215 0.192071 0.229182 0.226701 0.257631 0.213090 0.239451 0.218453 0.353196 0.00000 -9.90693 -9.90530 -9.90472 -9.90271 -9.90090 -9.89951 -9.89218 -9.89117 -9.89020 -9.88493 -9.88417 -9.87309 -9.86944 -0.96206 -0.83433 -0.77818 -0.73984 -0.70908 -0.67741 -0.67009 -0.66683 -0.63192 -0.60785 -0.59372 -0.55964 -0.54795 -0.54231 -0.52637 -0.50535 -0.48182 -0.44321 -0.43767 -0.42671 -0.41233 -0.40609 -0.39725 -0.38309 -0.38135 -0.37793 -0.36730 -0.36074 -0.35695 -0.34929 -0.34239 -0.34101 -0.33476 -0.32779 -0.32455 -0.31105 -0.30946 -0.30242 -0.30049 -0.28882 -0.28822 -0.28416 -0.27007 -0.25996 -0.25554 -0.24636 -0.21364 -0.18529 -0.14944 -0.03409 -0.01736 0.03683 0.07731 0.08001 0.09248 0.09548 0.09886 0.10885 0.10935 0.11831 0.12223 0.12984 0.13542 0.13901 0.14139 0.14499 0.14687 0.15288 0.16015 0.16058 0.16356 0.16848 0.17619 0.18108 0.18366 0.18705 0.19729 0.20240 0.20404 0.20760 0.21327 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22.78204 22.82120 31.56807 41.52772 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13231 0.85944 0.94829 0.90003 0.98691 1.19172 1.27393 0.22603 0.41905 0.50282 1.15934 0.83094 0.82512 0.74343 1.08499 1.03791 0.90279 0.23026 0.20402 0.04353 1.17437 0.81382 0.71647 0.59072 0.85175 0.86097 0.85748 0.00812 -0.03577 -0.08096 1.17432 0.81398 0.71722 0.62150 0.86893 0.85716 0.89011 0.03321 -0.00168 0.13214 1.17438 0.81397 0.72314 0.62910 0.88746 0.87848 0.81351 0.16359 0.02060 0.06188 1.17429 0.81405 0.72123 0.66182 0.91379 0.87430 0.86958 0.17444 0.10660 0.16177 1.17440 0.81368 0.74834 0.47505 0.90233 0.87693 0.79597 -0.08544 -0.08696 0.07081 1.17424 0.81409 0.71798 0.67852 0.86624 0.90854 0.90608 0.10591 0.21786 0.21774 1.17432 0.81417 0.72849 0.64911 0.88494 0.89775 0.84907 0.18109 0.12730 0.11990 1.17429 0.81414 0.72047 0.66980 0.91426 0.86087 0.88131 0.17241 0.12226 0.12965 1.17435 0.81384 0.74755 0.43751 0.89895 0.88181 0.81329 -0.06709 -0.11447 0.12124 1.17422 0.81426 0.72107 0.72587 0.88314 0.90368 0.92656 0.18207 0.21419 0.25411 1.17428 0.81396 0.74378 0.56621 0.90626 0.90751 0.83451 0.12640 0.22135 0.26123 1.17429 0.81431 0.73506 0.68569 0.90396 0.82742 0.94674 0.19187 0.12419 0.23255 1.17423 0.81434 0.72134 0.70380 0.91635 0.91163 0.88141 0.23184 0.21470 0.16495 1.17437 0.81400 0.74973 0.55633 0.90997 0.90013 0.80768 0.03487 0.19565 0.23105 1.17446 0.81394 0.77216 0.33813 0.79811 0.91108 0.81961 0.00165 -0.02755 0.13714 1.17431 0.81411 0.74092 0.56034 0.92373 0.88037 0.83453 0.16752 0.11324 0.22112 0.51714 0.26583 0.51902 0.26971 0.51326 0.28340 0.51426 0.27518 0.51298 0.26267 0.51099 0.26192 0.51626 0.27538 0.51280 0.27876 0.51545 0.27215 0.51709 0.28554 0.51369 0.26707 0.50953 0.24514 0.51131 0.28166 0.51409 0.22734 0.51349 0.26720 0.51055 0.30371 0.51304 0.26263 0.51297 0.26529 0.51078 0.24600 0.51107 0.27832 0.51701 0.25086 0.51379 0.26782 0.48604 0.16218 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.440528 -0.062331 0.243033 -0.106876 -0.166120 -0.471870 0.314881 -0.607176 -0.426146 -0.459458 0.293026 -0.799162 -0.555502 -0.636078 -0.734593 -0.373770 0.261275 -0.430201 0.217022 0.211267 0.203345 0.210554 0.224344 0.227087 0.208353 0.208438 0.212397 0.197363 0.219236 0.245335 0.207033 0.258565 0.219309 0.185741 0.224332 0.221741 0.243218 0.210613 0.232131 0.218393 0.351780 0.00000 1.07421867e-01 7.11230764e-01 -2.76121392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2730 1.8078 -0.7018 1.9584 -103.8948 -105.1138 -109.8358 5.5664 -0.7487 -1.8090 2.3867 1.1677 -3.5544 5.5664 -0.7487 -1.8090 102.5604 14.2068 4.1073 10.8079 53.3966 -6.7607 -6.7604 5.7233 -1.1588 -0.0791 -2830.9579 -1832.7229 -731.9513 196.0764 -6.6842 19.0591 -39.8797 -12.7327 -14.7986 -812.9100 -677.9044 -432.9781 10.7222 -13.9040 -0.0177 0 -752.4485642 9.269E-9 3.156E-5 1.7744323,0.8681427,-2.642575,4.1385133,-0.5566519,-1.344966 C01 [X(C16H23N1O1)] 0.1074219 0.7112308 -0.2761214 @ -0.000093398 0.000032737 -0.000012378 0.000033166 0.000036979 -0.000013573 -0.000084912 0.000011504 0.000005240 0.000101252 -0.000074917 0.000012254 -0.000040981 0.000077018 0.000072002 0.000011133 -0.000025634 -0.000065879 0.000030256 -0.000015881 -0.000013458 -0.000025936 -0.000004905 -0.000011380 -0.000085092 -0.000022297 -0.000054031 -0.000005359 0.000010626 -0.000065539 0.000019912 -0.000023584 0.000024498 -0.000021564 0.000033572 0.000020790 -0.000019093 0.000018031 -0.000003450 0.000037174 -0.000032103 -0.000015453 -0.000003991 0.000048697 0.000031344 -0.000003193 0.000013767 -0.000006182 0.000124111 -0.000054407 0.000057667 -0.000031672 -0.000007506 0.000024172 0.000010570 0.000003238 -0.000025782 0.000008146 -0.000007710 -0.000007276 -0.000004186 0.000003086 0.000028492 -0.000011141 -0.000003340 -0.000000450 0.000026714 0.000023788 0.000007389 0.000018973 0.000009627 -0.000009767 -0.000021351 -0.000007023 0.000028634 0.000027950 0.000012990 0.000007071 -0.000034107 -0.000015679 -0.000019710 -0.000005958 0.000008254 0.000011224 0.000016808 -0.000037467 -0.000005076 -0.000001476 -0.000003099 -0.000004269 0.000022497 0.000017701 -0.000018894 -0.000006033 -0.000006866 0.000005085 -0.000024022 0.000003402 -0.000012433 0.000008639 0.000013124 -0.000002947 -0.000008092 0.000004161 0.000011795 -0.000017149 0.000009352 -0.000024770 0.000011846 -0.000005272 0.000002034 -0.000004691 -0.000041234 -0.000008864 0.000016115 0.000003315 0.000020708 0.000021669 0.000010256 0.000014166 0.000006462 -0.000016300 0.000016999 222.1772999999999 AuxInfo=1/0/N:15,12,14,10,16,18,6,9,8,13,4,11,17,7,5,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:41ONCCCCC3CCCC3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s7;s2;s10;s11;s1s13;s16s17;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000092510 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,12,14,10,16,18,6,9,8,13,4,11,17,7,5,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:41ONCCCCC3CCCC3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s7;s2;s10;s11;s1s13;s16s17;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27513.inp" -scrdir="/scratch/" chk=000092510-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092510 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000070 0.022109 0.005363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.114279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.4118058360 226 524 226 67 67 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 41 41 41 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 0 222.1772999999999 AuxInfo=1/0/N:15,12,14,10,16,18,6,9,8,13,4,11,17,7,5,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:41ONCCCCC3CCCC3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s7;s2;s10;s11;s1s13;s16s17;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991310 0.000000 4.972434 2.943467 0.000000 6.202780 2.494011 1.571691 0.000000 6.582995 1.489721 2.532443 1.552118 0.000000 5.534370 2.486080 1.568061 2.548017 2.932383 0.000000 3.719819 3.520350 1.549557 2.539414 2.941650 2.517421 0.000000 5.768135 2.581601 3.038921 2.529439 1.556786 3.668542 2.586350 0.000000 6.095719 1.481066 2.589466 2.982853 2.498458 1.540171 3.039288 3.148054 0.000000 5.116407 4.357578 1.559804 2.586375 3.931991 2.530247 2.581867 4.470429 3.927352 0.000000 4.242589 3.355818 2.592059 2.876944 2.588052 3.371372 1.428441 1.525872 3.246121 3.866272 0.000000 7.529432 3.048284 2.631599 1.543858 2.548287 3.156425 3.956037 3.891085 3.696126 3.065103 4.410773 0.000000 2.400974 4.800756 2.575213 3.839282 4.354235 3.317327 1.416919 3.865935 4.029292 2.962035 2.445686 5.141695 0.000000 7.941260 1.471137 4.366955 3.829143 2.488127 3.813169 4.695296 3.168276 2.460561 5.819385 4.187906 4.294950 5.935899 0.000000 5.250514 5.393275 2.626587 3.141884 4.585457 3.957971 3.174655 4.894064 5.204942 1.543718 4.271233 3.630033 3.399262 6.817522 0.000000 3.740923 4.568104 3.883468 4.274587 3.887878 4.571715 2.453557 2.530771 4.342736 4.995720 1.416166 5.814696 2.796188 5.145063 5.239695 0.000000 1.411529 5.709360 3.880289 4.973181 5.227486 4.537978 2.463861 4.357798 4.955789 4.346794 2.832932 6.384692 1.408899 6.637669 4.570698 2.423389 0.000000 2.481007 5.628473 4.411531 5.164997 5.054728 5.074282 2.863012 3.847590 5.103919 5.215568 2.472461 6.684818 2.450119 6.310982 5.388614 1.408911 1.413752 0.000000 6.127907 3.424890 2.180698 1.110076 2.150744 3.497734 2.707542 2.613074 3.959400 2.867822 2.893123 2.160893 3.905914 4.623738 2.842915 4.148325 4.908864 5.022738 0.000000 7.590224 2.084240 3.493752 2.173776 1.109140 3.909053 3.969899 2.167265 3.407015 4.743759 3.485481 2.677026 5.386214 2.624528 5.230634 4.679243 6.217783 5.937184 2.522141 0.000000 4.982418 3.434166 2.197410 3.512444 3.917268 1.107352 2.730490 4.387378 2.173845 2.773792 3.753329 4.172238 3.045664 4.624533 4.234100 4.726840 4.198899 4.936636 4.339861 4.947268 0.000000 6.484574 2.808094 2.190684 2.817221 3.380891 1.106661 3.478330 4.440209 2.171218 2.697410 4.351375 2.837164 4.261746 4.115278 4.162809 5.619827 5.554544 6.149308 3.837695 4.163479 1.784974 0.000000 6.219737 2.735001 3.918119 3.487641 2.198987 4.217709 3.378432 1.108564 3.311835 5.423209 2.168912 4.729045 4.537491 2.792510 5.959351 2.735194 4.827905 4.100791 3.690785 2.616587 4.867919 5.011074 0.000000 6.212713 3.462337 3.689525 2.903137 2.170299 4.582428 3.230549 1.110312 4.201828 4.936197 2.159487 4.168507 4.434685 3.957669 5.036271 2.884520 4.824482 4.203218 2.572746 2.335999 5.333909 5.273983 1.768455 0.000000 6.855294 2.104526 3.533638 3.930124 3.426054 2.174563 4.073364 4.164587 1.107769 4.694080 4.310981 4.354571 4.921019 2.640869 6.082941 5.313072 5.818423 6.005265 4.967461 4.180722 2.555340 2.431433 4.167119 5.218150 0.000000 5.426039 2.167149 2.949233 3.520767 2.876750 2.189726 2.797367 2.938217 1.118550 4.347703 2.758430 4.538665 3.621709 2.793827 5.516250 3.577115 4.280499 4.277769 4.313080 3.850290 2.445183 3.089943 2.907324 4.046934 1.785854 0.000000 6.160873 4.454686 2.173980 2.824787 4.210584 2.695792 3.516643 5.069000 4.122420 1.107061 4.712907 2.711554 4.010545 5.916695 2.178041 5.942861 5.411679 6.257927 3.281053 4.889634 3.058860 2.389899 5.990836 5.545808 4.715581 4.778896 0.000000 4.574482 4.944732 2.188725 3.538455 4.715159 2.726510 2.827735 5.102964 4.196103 1.107763 4.243432 4.076533 2.708438 6.368409 2.177327 5.190032 4.052340 5.141958 3.867056 5.631153 2.505791 2.980015 5.966810 5.674007 4.849477 4.478715 1.755544 0.000000 7.613944 4.051342 2.913327 2.214711 3.527031 3.588326 4.304469 4.718862 4.466338 2.744323 4.999318 1.104143 5.290682 5.359706 3.094396 6.367802 6.599297 7.077376 2.542543 3.713660 4.446816 3.150296 5.647560 4.925477 5.100594 5.291174 2.177438 3.765424 0.000000 7.905612 2.721664 2.940631 2.198846 2.802570 2.876517 4.350707 4.291753 3.287096 3.462131 4.835358 1.103073 5.510954 3.900145 4.365936 6.248549 6.782039 7.112884 3.091743 2.979371 3.897654 2.283995 4.958239 4.772179 3.696253 4.294671 2.930605 4.305341 1.796972 0.000000 8.341419 3.442809 3.570339 2.178905 2.776839 4.139773 4.716143 4.101244 4.415494 4.069263 4.910181 1.106644 5.980000 4.429901 4.383823 6.269832 7.133585 7.272771 2.468214 2.443241 5.196800 3.852218 4.874228 4.153624 5.054291 5.222486 3.750227 5.121084 1.780376 1.778027 0.000000 2.559613 5.344945 2.801099 4.242147 5.010277 3.418048 2.195018 4.774035 4.446908 2.638041 3.451275 5.323071 1.093340 6.585143 3.134708 3.888650 2.142327 3.419669 4.370390 6.043437 2.937436 4.190224 5.496230 5.350020 5.220299 4.207823 3.629917 2.026031 5.278603 5.639032 6.263212 0.000000 8.714536 2.117442 4.926808 4.050704 2.672806 4.597059 5.324657 3.431532 3.411623 6.328633 4.714572 4.327061 6.653859 1.105480 7.173140 5.684147 7.362308 6.954994 4.710889 2.327691 5.515431 4.785207 3.083353 3.950651 3.645988 3.805294 6.365498 7.013546 5.428928 4.024518 4.179979 7.330476 0.000000 7.615384 2.185640 4.736822 4.360491 2.914258 4.260334 4.699316 3.016861 2.807537 6.270111 3.945259 5.112013 5.841273 1.119805 7.213683 4.630716 6.316323 5.802278 5.026972 3.161970 4.917165 4.788864 2.294292 3.827438 3.060977 2.679332 6.537928 6.732459 6.158538 4.842407 5.271573 6.609858 1.798403 0.000000 8.534955 2.114760 4.956770 4.580135 3.423674 4.082139 5.413305 4.205273 2.703006 6.318385 5.071810 4.830481 6.562357 1.106091 7.466658 6.012194 7.305556 7.077530 5.489314 3.581080 4.789012 4.214361 3.820555 5.045558 2.404974 3.147925 6.290980 6.773737 5.847060 4.203429 5.030347 7.107248 1.789074 1.792481 0.000000 6.107400 5.309160 2.937044 2.857647 4.330782 4.335385 3.620716 4.760393 5.424773 2.205011 4.457381 3.131596 4.159378 6.683411 1.105287 5.514590 5.284530 5.888940 2.335998 4.762047 4.846831 4.436197 5.861385 4.722272 6.329225 5.831360 2.532738 3.106694 2.551761 4.048192 3.667293 4.092338 6.870709 7.152202 7.393671 0.000000 4.429375 5.658888 2.885671 3.497176 4.738773 4.315151 2.849824 4.684887 5.420883 2.199317 3.836515 4.339757 2.831874 7.012128 1.104402 4.567066 3.781515 4.568615 3.020674 5.440942 4.487574 4.764447 5.726392 4.754722 6.381743 5.512671 3.105114 2.573031 3.992753 5.112238 5.027286 2.718528 7.400154 7.243772 7.745273 1.786142 0.000000 5.693187 6.362958 3.571598 4.154548 5.638801 4.722935 4.150000 5.996554 6.089909 2.192771 5.320851 4.402196 4.129695 7.811308 1.105554 6.217972 5.250580 6.212521 3.890711 6.260402 4.859473 4.788227 7.055924 6.132642 6.884762 6.436248 2.529436 2.483451 3.658713 5.069167 5.154404 3.617504 8.178558 8.246751 8.396438 1.782573 1.786297 0.000000 4.638855 4.922086 4.758712 4.889047 4.223909 5.386236 3.443204 2.702262 4.909709 5.963690 2.169400 6.398223 3.893528 5.218678 6.162111 1.097358 3.417953 2.166151 4.715318 4.830469 5.630342 6.408373 2.564852 2.850858 5.831297 4.110109 6.863814 6.235960 7.051034 6.831236 6.703429 4.985959 5.640493 4.547066 6.133382 6.311280 5.494107 7.171243 0.000000 2.755905 6.587530 5.509237 6.225672 6.028354 6.127657 3.960774 4.714329 6.069524 6.280116 3.464721 7.755250 3.449802 7.138179 6.376827 2.183573 2.191705 1.097783 6.034005 6.857061 5.935401 7.213373 4.815739 4.973602 6.919315 5.163266 7.334847 6.155595 8.156185 8.189197 8.303779 4.325640 7.767817 6.512510 7.897768 6.876939 5.487948 7.152602 2.502291 0.000000 0.989138 7.624806 5.805040 6.946437 7.192704 6.359387 4.445220 6.215541 6.769923 6.049243 4.717115 8.335227 3.239450 8.459718 6.119104 3.932658 1.987636 2.538793 6.818878 8.167208 5.828587 7.351722 6.556384 6.598645 7.523216 5.995564 7.108030 5.551420 8.472535 8.729172 9.094776 3.531422 9.220916 8.020751 9.077954 6.920460 5.230521 6.580670 4.660380 2.392432 0.000000 C16H23NO 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 0 222.1772999999999 AuxInfo=1/0/N:15,12,14,10,16,18,6,9,8,13,4,11,17,7,5,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:41ONCCCCC3CCCC3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s7;s2;s10;s11;s1s13;s16s17;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6255059 0.3572212 0.2805478 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= 11935 NPrTT= 59787 LenC2= 11215 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.07D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.088466441732 -752.192882730363 -0.104416288631 -752.423827280167 -0.230944549804 -752.433555354917 -0.009728074751 -752.447664109687 -0.014108754770 -752.448518756608 -0.000854646920 -752.448550297284 -0.000031540676 -752.448557438655 -0.000007141371 -752.448516893212 0.000040545443 -752.448517212420 -0.000000319208 -752.448517503147 -0.000000290727 -752.448517793252 -0.000000290106 -752.448517816256 -0.000000023004 -752.448517816863 -0.000000000607 -752.448517816955 -0.000000000092 -752.448517816949 0.000000000005 -752.448517816926 0.000000000023 -752.448517817 17 7.484881216454e+02 -4.596434999425e+03 1.672086554126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860049. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.02D+02 8.85D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.83D+01 2.11D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.28D-01 4.36D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.19D-05 5.95D-04. 60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 6.79D-09 7.49D-06. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 9.17D-13 1.23D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.65D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 557 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.033 4.403 175.922 -6.848 12.876 138.983 356.931 8.011 304.183 -27.880 47.781 252.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3791.300S 2017-06-19T23:44:12.000+02:00 -18.78586 -13.97681 -9.95914 -9.91822 -9.90869 -9.90693 -9.90530 -9.90472 -9.90271 -9.90090 -9.89951 -9.89218 -9.89117 -9.89020 -9.88493 -9.88417 -9.87309 -9.86944 -0.96206 -0.83433 -0.77817 -0.73984 -0.70908 -0.67741 -0.67009 -0.66683 -0.63192 -0.60785 -0.59372 -0.55964 -0.54795 -0.54231 -0.52637 -0.50535 -0.48182 -0.44321 -0.43767 -0.42671 -0.41233 -0.40608 -0.39725 -0.38309 -0.38134 -0.37793 -0.36730 -0.36074 -0.35695 -0.34929 -0.34239 -0.34101 -0.33475 -0.32779 -0.32455 -0.31105 -0.30946 -0.30242 -0.30049 -0.28882 -0.28822 -0.28416 -0.27006 -0.25996 -0.25554 -0.24636 -0.21364 -0.18529 -0.14944 -0.03410 -0.01736 0.03683 0.07731 0.08002 0.09248 0.09548 0.09887 0.10885 0.10935 0.11831 0.12223 0.12984 0.13542 0.13902 0.14139 0.14499 0.14687 0.15289 0.16015 0.16058 0.16356 0.16848 0.17619 0.18109 0.18367 0.18705 0.19730 0.20241 0.20405 0.20760 0.21328 0.21787 0.21975 0.22711 0.23418 0.24292 0.25013 0.25801 0.26083 0.26410 0.26784 0.27732 0.28803 0.30087 0.30564 0.31525 0.31839 0.32339 0.33319 0.33930 0.34406 0.34817 0.35364 0.35985 0.36589 0.37447 0.37892 0.39223 0.39416 0.39828 0.40227 0.40627 0.41744 0.42134 0.42828 0.43717 0.45324 0.46081 0.46551 0.46871 0.48302 0.48828 0.50105 0.51713 0.52239 0.54058 0.55115 0.55517 0.56823 0.58705 0.59239 0.61212 0.62606 0.62969 0.63711 0.65089 0.67567 0.69033 0.70914 0.72337 0.73055 0.74663 0.76167 0.78714 0.81323 0.83820 0.86610 0.88226 0.89425 0.91864 0.93107 0.93823 0.95990 0.96604 0.98146 0.98791 1.00561 1.01438 1.03090 1.04181 1.05382 1.06848 1.07687 1.08372 1.10058 1.10570 1.10886 1.12721 1.13573 1.15299 1.16467 1.17509 1.17836 1.18573 1.19250 1.21573 1.24472 1.26362 1.27727 1.28750 1.32021 1.33984 1.35385 1.39269 1.46825 1.47687 1.51404 1.57254 1.63208 1.74091 22.33949 22.51602 22.56576 22.58618 22.58793 22.61917 22.62543 22.65374 22.67642 22.68857 22.70752 22.72388 22.72724 22.74945 22.78205 22.82120 31.56807 41.52772 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.440522 -0.062366 0.243025 -0.106701 -0.166285 -0.471944 0.315003 -0.607168 -0.426033 -0.459416 0.293051 -0.799214 -0.555551 -0.636035 -0.734618 -0.373811 0.261267 -0.430165 0.217006 0.211269 0.203358 0.210549 0.224354 0.227083 0.208338 0.208389 0.212370 0.197346 0.219243 0.245327 0.207039 0.258573 0.219292 0.185726 0.224325 0.221748 0.243225 0.210611 0.232149 0.218388 0.351774 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 O N C C C C C C C C C C C C C C C C -0.088748 -0.062366 0.243025 0.110305 0.044984 -0.058036 0.315003 -0.155731 -0.009306 -0.049699 0.293051 -0.127604 -0.296978 -0.006692 -0.059034 -0.141663 0.261267 -0.211777 0.00000 -7.92009618e-02 -7.06039041e-01 -2.98156601e-01 2.11033221e+02 4.40273894e+00 1.75921868e+02 -6.84802558e+00 1.28762128e+01 1.38983018e+02 -19.9598 -6.5314 -0.0002 0.0005 0.0007 12.9281 48.5899 87.3075 104.6423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5592 87.2875 104.6125 129.0245 140.7720 167.4461 182.6983 208.4451 218.0343 228.0006 239.1499 257.6466 288.6496 299.6769 327.6332 331.4750 341.5908 353.4767 366.1126 396.9970 413.0352 436.2755 463.3124 474.4879 499.7032 514.6058 557.3786 611.8967 637.6594 675.5349 683.7516 695.6009 730.9320 753.4796 778.1449 791.1395 821.0399 857.0284 879.6601 894.7623 918.3282 932.5068 938.6531 952.9487 977.2255 1006.4273 1026.9759 1037.9886 1052.2769 1062.2820 1069.1114 1086.3394 1105.3298 1114.3477 1116.4416 1136.9834 1142.3670 1150.2096 1155.9453 1185.3591 1200.1372 1204.8752 1214.3544 1228.7897 1235.9257 1259.3675 1271.6465 1277.5141 1290.6786 1311.8710 1325.7959 1331.9451 1337.4330 1349.1882 1358.8356 1375.1558 1380.0154 1389.8346 1394.1799 1430.8934 1434.5712 1448.6067 1451.4533 1462.3003 1470.0082 1477.2247 1480.6458 1483.8596 1489.8784 1491.7582 1493.7101 1501.8984 1585.2844 1627.5600 2849.4848 2864.4211 2952.4036 2971.7709 2980.4004 2980.8177 2982.2191 2985.2142 2988.3885 3003.1969 3004.3419 3005.3005 3025.3498 3043.9454 3064.3617 3065.9137 3070.8689 3081.3598 3094.9378 3106.1611 3130.0751 3163.6122 3582.9024 4.1693 3.7187 3.1363 2.4195 2.8910 1.2608 2.2358 1.7155 2.0210 1.2273 1.9249 2.6143 2.7914 2.5880 2.9282 3.0441 1.1307 2.6418 3.0377 2.9067 2.9651 3.4556 3.3458 4.2348 3.1061 2.7936 3.2570 3.4474 2.8914 4.5267 4.1833 3.8150 3.5640 1.5981 2.8554 1.4100 1.9347 1.9334 1.6721 2.0509 1.5455 2.3015 1.8796 2.7167 1.7274 1.7762 1.8959 1.7176 2.0530 2.7067 2.3420 1.9934 1.4247 1.9474 1.8257 1.9575 1.9478 1.3785 1.6298 1.7845 1.8183 2.4337 1.5685 1.4712 1.6056 2.6083 1.4480 1.5556 1.4475 1.5303 1.6144 1.4444 1.4001 1.5686 1.3497 1.6066 3.7011 1.2371 1.2076 1.1999 2.1686 1.1044 1.2162 1.0753 1.0602 1.0858 1.0426 1.0551 1.6210 1.2555 1.0623 1.1838 7.0612 6.4264 1.0588 1.0692 1.0642 1.0797 1.0576 1.0543 1.0471 1.0630 1.0615 1.0765 1.0892 1.0867 1.0980 1.1024 1.1002 1.0968 1.0991 1.0996 1.0992 1.0866 1.0970 1.0901 1.0660 0.0058 0.0167 0.0202 0.0237 0.0338 0.0208 0.0440 0.0439 0.0566 0.0376 0.0649 0.1022 0.1370 0.1369 0.1852 0.1971 0.0777 0.1945 0.2399 0.2699 0.2980 0.3875 0.4232 0.5617 0.4570 0.4359 0.5962 0.7605 0.6927 1.2171 1.1523 1.0876 1.1219 0.5346 1.0187 0.5200 0.7684 0.8367 0.7623 0.9674 0.7679 1.1791 0.9757 1.4536 0.9719 1.0600 1.1781 1.0903 1.3393 1.7996 1.5772 1.3860 1.0256 1.4248 1.3407 1.4910 1.4976 1.0745 1.2831 1.4773 1.5431 2.0816 1.3628 1.3088 1.4450 2.4374 1.3796 1.4958 1.4207 1.5517 1.6719 1.5098 1.4756 1.6823 1.4683 1.7901 4.1529 1.4079 1.3829 1.4474 2.6295 1.3654 1.5095 1.3547 1.3498 1.3960 1.3467 1.3688 2.1199 1.6461 1.3965 1.5733 10.4555 10.0298 5.0652 5.1685 5.4652 5.6180 5.5349 5.5195 5.4865 5.5812 5.5851 5.7204 5.7923 5.7826 5.9210 6.0179 6.0870 6.0742 6.1065 6.1514 6.2033 6.1768 6.3324 6.4281 8.0626 0.1035 0.6931 0.9289 0.7539 0.0948 0.5988 0.5195 2.4406 1.5121 0.2707 2.6849 2.2964 0.9190 0.7812 1.6144 0.9175 137.2549 1.7669 0.5523 8.1735 2.1745 4.3424 5.6160 3.3587 1.1787 5.9266 0.6484 5.5168 0.0942 3.1749 3.8997 5.9937 4.1606 8.3219 3.9548 39.3530 13.5415 18.3796 8.6760 7.8004 5.6791 24.9128 11.4739 3.1032 22.6599 12.7153 4.3716 21.8381 8.4642 1.2732 8.1964 5.9271 3.2654 0.0107 24.0702 34.8772 15.5411 66.6357 81.6347 12.5295 2.0352 15.2426 4.9803 2.4293 5.8300 19.4749 9.3278 18.5029 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