Gaussian 09 GINC-KIMIK2028 CBGUSER 000272798 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.6171999999998 0 1 AuxInfo=1/0/N:22,12,13,10,11,19,17,21,20,8,9,16,14,15,18,1,7,6,2,3,5,4/E:(2,3)(4,5)(10,11)(13,14)(19,20)/CRV:9.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42ClO1O1OO1O1NCCCCCCC3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s7s8;s3s7s9;s7;s16;s4s5s16;s17;s6s19;s1s20;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10650.inp" -scrdir="/scratch/" chk=000272798.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 000272798 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 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 19 19 19 20 21 21 22 22 22 21 14 15 18 22 18 20 14 15 16 9 10 14 23 11 15 24 12 25 26 13 27 28 13 29 30 31 32 17 18 33 19 34 35 20 36 37 21 38 39 40 41 42 1.7687 1.201 1.2068 1.3702 1.4554 1.2067 1.2039 1.445 1.4341 1.4766 1.5542 1.5402 1.5353 1.1123 1.5301 1.5304 1.123 1.5291 1.108 1.1157 1.5303 1.1117 1.1094 1.5319 1.1068 1.1077 1.1086 1.1068 1.5373 1.539 1.1335 1.5292 1.1138 1.1158 1.5205 1.106 1.1132 1.5163 1.1176 1.1077 1.0946 1.0959 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 14 14 15 9 9 9 10 10 14 8 8 8 11 11 15 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 2 2 7 3 3 7 7 7 7 17 17 18 16 16 16 19 19 34 4 4 5 17 17 17 20 20 36 6 6 19 1 1 1 20 20 38 4 4 4 40 40 41 4 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 15 16 16 10 14 23 14 23 23 11 15 24 15 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 7 8 8 7 9 9 17 18 33 18 33 33 19 34 35 34 35 35 5 16 16 20 36 37 36 37 37 19 21 21 20 38 39 38 39 39 40 41 42 41 42 42 116.8743 112.3137 124.5905 122.4147 115.3238 104.1923 110.2074 106.1656 109.723 111.0255 116.5913 104.6164 108.2886 112.7249 107.5671 106.571 112.3755 109.1919 110.1345 110.4642 109.0211 105.4229 113.5625 109.1854 108.7363 109.8179 109.3279 105.923 110.1396 110.5339 109.6032 110.3597 110.1615 105.9638 110.47 110.2083 109.8195 110.0826 110.3625 105.7995 123.7598 129.9082 106.3313 122.4976 130.2041 107.0994 112.1498 108.2388 108.0625 111.6527 109.9839 106.5289 112.2345 109.8889 109.0592 109.6703 110.0486 105.7314 122.846 108.4836 128.6222 111.1086 110.5597 108.9695 112.2973 108.2444 105.4289 122.3685 122.93 114.7015 109.9495 108.4949 108.5234 111.5218 111.4378 106.7888 109.9145 102.2851 109.1184 112.0554 110.9814 112.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 18 18 18 15 15 16 16 14 14 16 16 14 14 14 15 15 15 10 10 10 14 14 14 23 23 23 9 9 9 14 14 14 23 23 23 9 9 10 10 23 23 8 8 8 15 15 15 24 24 24 8 8 11 11 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 7 7 7 18 18 18 33 33 33 7 7 17 17 33 33 16 16 16 34 34 34 35 35 35 17 17 36 36 37 37 6 6 6 19 19 19 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 18 18 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 16 40 41 42 2 8 2 8 3 9 3 9 17 18 33 17 18 33 11 15 24 11 15 24 11 15 24 12 25 26 12 25 26 12 25 26 2 7 2 7 2 7 13 27 28 13 27 28 13 27 28 3 7 3 7 3 7 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 19 34 35 19 34 35 19 34 35 4 5 4 5 4 5 20 36 37 20 36 37 20 36 37 6 21 6 21 6 21 1 38 39 1 38 39 0.8418 178.5167 -54.7575 -173.9428 67.1569 168.5085 -11.2159 -20.7849 159.4907 -179.1852 -3.8294 9.8755 -174.7687 63.5749 -60.0392 -175.0345 -126.6185 109.7674 -5.2279 -32.3015 92.938 -153.6954 -148.2384 -22.9989 90.3676 92.5894 -142.1712 -28.8046 41.7723 164.7035 -79.9852 156.5803 -80.4885 34.8229 -83.3697 39.5615 154.8728 -158.593 21.1082 79.2209 -101.0778 -39.9785 139.7228 37.9063 160.8194 -84.0456 -83.1311 39.7819 154.917 159.6799 -77.407 37.728 -168.1766 16.9532 -40.5328 144.597 77.2441 -97.626 -57.3962 64.8172 -178.7494 -179.6092 -57.3958 59.0376 64.9932 -172.7934 -56.36 -53.0742 68.7938 -175.0346 -175.6389 -53.7709 62.4008 68.5483 -169.5836 -53.412 63.2222 -58.7199 -175.1378 -59.0941 178.9638 62.5459 -175.7582 62.2997 -54.1183 68.3167 -54.0004 -169.4703 -170.0033 67.6795 -47.7904 -51.9641 -174.2812 70.2489 171.2932 -11.2071 47.3802 -135.1201 -72.7101 104.7896 69.8676 -55.524 -170.9524 -167.6912 66.9171 -48.5112 -51.7815 -177.1731 67.3986 70.6338 -109.4556 -164.9521 14.9585 -48.9795 130.9311 0.2076 -120.1836 120.58 -179.7024 59.9064 -59.3301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13688 LenP2D= 43105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.65D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00193 0.00330 0.00439 0.00478 0.00504 0.00642 0.00652 0.00747 0.00950 0.01081 0.01222 0.01550 0.01911 0.02079 0.02235 0.02735 0.03262 0.03567 0.03769 0.03866 0.03975 0.04079 0.04185 0.04261 0.04415 0.04541 0.04705 0.04843 0.04853 0.05166 0.05281 0.05393 0.05584 0.05895 0.06036 0.06531 0.06772 0.06908 0.07278 0.07322 0.07848 0.07946 0.08003 0.08078 0.08220 0.08419 0.09137 0.10027 0.10203 0.10674 0.11876 0.12003 0.12326 0.12964 0.14790 0.15767 0.15980 0.16025 0.16039 0.16203 0.17408 0.18627 0.19114 0.20300 0.21115 0.21276 0.22491 0.22995 0.23800 0.24531 0.24856 0.24924 0.24941 0.25073 0.25281 0.25556 0.26488 0.27421 0.27489 0.27996 0.28168 0.28466 0.28848 0.28911 0.29089 0.29251 0.29497 0.29697 0.30400 0.31173 0.31308 0.31803 0.32008 0.32038 0.32223 0.32311 0.32406 0.32430 0.32664 0.32749 0.32792 0.32819 0.32850 0.32945 0.32946 0.33117 0.34134 0.34274 0.34312 0.34741 0.35538 0.37771 0.38393 0.41702 0.50823 0.83031 1.00097 1.01763 1.03708 RFO step: Lambda=-1.33251658D-07. 1 2 3 0.00121597 0.00000247 0.00000000 0.00000121 0.00000014 0.00000014 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 3.51842 2.36689 2.37710 2.61524 2.80853 2.36384 2.36687 2.69509 2.66930 2.78429 2.94574 2.96069 2.89239 2.08402 2.92126 2.90353 2.10047 2.91592 2.08760 2.09402 2.91960 2.09031 2.09323 2.92010 2.09702 2.09061 2.09474 2.09028 2.92515 2.91227 2.09891 2.91633 2.08546 2.08219 2.90904 2.09252 2.09785 2.88457 2.08875 2.08340 2.08346 2.07549 2.08300 2.01719 1.96376 2.16152 2.15685 1.98243 1.80766 1.95749 1.86637 1.91315 1.93212 2.04869 1.80847 1.88578 2.00160 1.87878 1.82572 1.95618 1.88996 1.90718 1.94613 1.90025 1.86149 1.97635 1.89228 1.89031 1.93408 1.89790 1.86948 1.92521 1.92613 1.90445 1.91258 1.92744 1.86724 1.93112 1.92226 1.90564 1.90798 1.93142 1.86435 2.16301 2.25298 1.86522 2.16762 2.23685 1.87628 1.96733 1.88771 1.84194 2.01621 1.89358 1.84527 1.94531 1.91001 1.88195 1.92912 1.90861 1.88733 2.16221 1.94433 2.17478 1.96944 1.95138 1.90602 1.92396 1.85879 1.84776 2.12897 2.16331 1.99076 1.98370 1.86706 1.87077 1.88576 1.94177 1.91281 1.92083 1.82580 1.91575 1.94378 1.91120 1.94501 0.00805 3.08668 -1.03644 -3.12627 1.06820 3.00016 -0.20346 -0.18915 2.89041 3.13781 -0.07330 0.04379 3.11587 1.34838 -0.90252 -2.87095 -1.84613 2.18616 0.21773 -0.62188 1.60418 -2.74869 -2.63978 -0.41372 1.51659 1.55943 -2.49770 -0.56739 0.78135 2.93535 -1.32663 2.76430 -1.36489 0.65632 -1.42353 0.73046 2.75168 -2.82361 0.38430 1.36083 -1.71445 -0.72232 2.48559 0.68799 2.84185 -1.41842 -1.44123 0.71263 2.73555 2.81842 -1.31090 0.71201 -2.90489 0.30983 -0.64979 2.56494 1.40412 -1.66434 -1.02564 1.09026 3.13725 3.13546 -1.03182 1.01517 1.08634 -3.08095 -1.03395 -0.90529 1.20617 -3.03508 -3.03598 -0.92452 1.11741 1.19681 -2.97491 -0.93298 1.08736 -1.03254 -3.08122 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-0.00001 -0.00009 -0.00010 0.00000 -0.00009 -0.00009 -0.00002 -0.00011 -0.00011 -0.00140 -0.00014 -0.00138 -0.00012 -0.00136 -0.00010 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00014 0.00011 0.00013 0.00012 0.00009 0.00012 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00003 0.00031 0.00050 0.00032 -0.00005 0.00014 -0.00003 0.00007 0.00026 0.00009 0.00312 0.00246 0.00336 0.00269 0.00338 0.00271 -0.00068 -0.00107 -0.00072 -0.00083 -0.00122 -0.00087 -0.00065 -0.00104 -0.00069 0.00106 -0.00116 0.00129 -0.00093 0.00123 -0.00100 -0.00026 0.00001 -0.00042 0.00201 0.00229 0.00185 3.51871 2.36691 2.37710 2.61539 2.80854 2.36377 2.36696 2.69495 2.66940 2.78414 2.94571 2.96073 2.89232 2.08401 2.92122 2.90345 2.10053 2.91589 2.08761 2.09404 2.91960 2.09031 2.09322 2.92012 2.09704 2.09060 2.09473 2.09028 2.92533 2.91212 2.09892 2.91645 2.08546 2.08215 2.90882 2.09250 2.09790 2.88444 2.08868 2.08344 2.08345 2.07549 2.08300 2.01712 1.96373 2.16151 2.15690 1.98244 1.80765 1.95750 1.86647 1.91310 1.93206 2.04872 1.80844 1.88574 2.00162 1.87879 1.82572 1.95616 1.89000 1.90716 1.94612 1.90026 1.86149 1.97634 1.89222 1.89036 1.93405 1.89796 1.86948 1.92523 1.92613 1.90449 1.91256 1.92742 1.86724 1.93114 1.92224 1.90565 1.90795 1.93141 1.86437 2.16305 2.25288 1.86520 2.16754 2.23685 1.87628 1.96735 1.88753 1.84215 2.01606 1.89352 1.84547 1.94541 1.90992 1.88188 1.92897 1.90862 1.88755 2.16211 1.94429 2.17489 1.96961 1.95133 1.90581 1.92418 1.85878 1.84761 2.12897 2.16328 1.99083 1.98359 1.86689 1.87059 1.88578 1.94197 1.91305 1.92081 1.82578 1.91578 1.94377 1.91119 1.94503 0.00819 3.08617 -1.03683 -3.12664 1.06780 3.00107 -0.20391 -0.18795 2.89025 3.13937 -0.07293 0.04506 3.11595 1.34880 -0.90178 -2.87045 -1.84539 2.18721 0.21854 -0.62189 1.60418 -2.74871 -2.63991 -0.41384 1.51645 1.55936 -2.49775 -0.56746 0.78134 2.93534 -1.32662 2.76435 -1.36483 0.65639 -1.42353 0.73047 2.75169 -2.82472 0.38463 1.35967 -1.71417 -0.72344 2.48591 0.68798 2.84176 -1.41851 -1.44123 0.71254 2.73546 2.81839 -1.31101 0.71190 -2.90629 0.30969 -0.65117 2.56482 1.40276 -1.66445 -1.02561 1.09028 3.13728 3.13546 -1.03184 1.01516 1.08635 -3.08095 -1.03396 -0.90525 1.20618 -3.03505 -3.03584 -0.92441 1.11754 1.19693 -2.97482 -0.93287 1.08734 -1.03254 -3.08123 -1.03661 3.12670 1.07801 -3.08922 1.07409 -0.97460 1.10707 -1.03195 -3.08115 -2.99396 1.15021 -0.89899 -0.92650 -3.06552 1.16847 2.68998 -0.51578 0.46716 -2.73860 -1.62675 1.45067 1.17675 -1.00427 -3.04289 -2.97840 1.12377 -0.91485 -0.90238 -3.08340 1.16117 0.50279 -2.62358 2.69850 -0.42787 -1.58807 1.56875 0.29876 -1.77009 2.41223 -2.85840 1.35593 -0.74494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.009215 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.305179e-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 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 19 19 19 20 21 21 22 22 22 21 14 15 18 22 18 20 14 15 16 9 10 14 23 11 15 24 12 25 26 13 27 28 13 29 30 31 32 17 18 33 19 34 35 20 36 37 21 38 39 40 41 42 1.8619 1.2525 1.2579 1.3839 1.4862 1.2509 1.2525 1.4262 1.4125 1.4734 1.5588 1.5667 1.5306 1.1028 1.5459 1.5365 1.1115 1.543 1.1047 1.1081 1.545 1.1061 1.1077 1.5452 1.1097 1.1063 1.1085 1.1061 1.5479 1.5411 1.1107 1.5433 1.1036 1.1018 1.5394 1.1073 1.1101 1.5264 1.1053 1.1025 1.1025 1.0983 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 14 14 15 9 9 9 10 10 14 8 8 8 11 11 15 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 2 2 7 3 3 7 7 7 7 17 17 18 16 16 16 19 19 34 4 4 5 17 17 17 20 20 36 6 6 19 1 1 1 20 20 38 4 4 4 40 40 41 4 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 15 16 16 10 14 23 14 23 23 11 15 24 15 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 7 8 8 7 9 9 17 18 33 18 33 33 19 34 35 34 35 35 5 16 16 20 36 37 36 37 37 19 21 21 20 38 39 38 39 39 40 41 42 41 42 42 115.5767 112.5152 123.8462 123.5785 113.585 103.5711 112.1557 106.9354 109.6156 110.7024 117.3815 103.6175 108.047 114.6833 107.6463 104.606 112.0809 108.2865 109.2734 111.5053 108.8763 106.6557 113.2367 108.4196 108.307 110.8145 108.7419 107.1134 110.3064 110.3592 109.1171 109.5827 110.4343 106.9852 110.6449 110.1371 109.1849 109.319 110.6623 106.8191 123.9312 129.0865 106.8694 124.1957 128.1622 107.5032 112.7195 108.1579 105.5352 115.5203 108.4939 105.7264 111.4582 109.4357 107.8278 110.5303 109.3555 108.1359 123.8853 111.4021 124.6059 112.8407 111.8058 109.2066 110.2348 106.5006 105.8691 121.9809 123.9488 114.0622 113.6575 106.9749 107.1872 108.0463 111.2553 109.5957 110.0557 104.6106 109.7643 111.3703 109.5039 111.4407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 18 18 18 15 15 16 16 14 14 16 16 14 14 14 15 15 15 10 10 10 14 14 14 23 23 23 9 9 9 14 14 14 23 23 23 9 9 10 10 23 23 8 8 8 15 15 15 24 24 24 8 8 11 11 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 7 7 7 18 18 18 33 33 33 7 7 17 17 33 33 16 16 16 34 34 34 35 35 35 17 17 36 36 37 37 6 6 6 19 19 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 18 18 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 5 16 40 41 42 2 8 2 8 3 9 3 9 17 18 33 17 18 33 11 15 24 11 15 24 11 15 24 12 25 26 12 25 26 12 25 26 2 7 2 7 2 7 13 27 28 13 27 28 13 27 28 3 7 3 7 3 7 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 19 34 35 19 34 35 19 34 35 4 5 4 5 4 5 20 36 37 20 36 37 20 36 37 6 21 6 21 6 21 1 38 39 1 38 0.4613 176.8539 -59.3836 -179.1223 61.2036 171.8966 -11.6577 -10.8374 165.6083 179.7834 -4.1995 2.5089 178.526 77.2565 -51.7106 -164.4933 -105.7752 125.2576 12.4749 -35.6308 91.9127 -157.4886 -151.2482 -23.7046 86.8941 89.3485 -143.1079 -32.5092 44.7681 168.1831 -76.01 158.3827 -78.2023 37.6046 -81.5625 41.8525 157.6594 -161.7812 22.0185 77.9696 -98.2307 -41.3859 142.4138 39.4189 162.8262 -81.2692 -82.5764 40.8309 156.7354 161.4834 -75.1093 40.7953 -166.438 17.7521 -37.23 146.9601 80.4499 -95.3599 -58.765 62.4672 179.7512 179.6489 -59.1189 58.165 62.2427 -176.5252 -59.2412 -51.869 69.1086 -173.8975 -173.9487 -52.9711 64.0228 68.5724 -170.45 -53.456 62.3013 -59.1603 -176.5409 -59.392 179.1464 61.7657 -177.0002 61.5382 -55.8425 63.4126 -59.1546 -176.5552 -171.5385 65.8943 -51.5064 -53.0888 -175.656 66.9433 153.9455 -29.6929 26.574 -157.0645 -93.3996 82.962 67.4618 -57.4794 -174.3033 -170.6018 64.457 -52.3669 -51.665 -176.6061 66.5699 28.7465 -150.2537 154.5383 -24.4619 -91.0597 89.9401 17.1328 -101.4197 138.2347 -163.8896 77.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6171999999998 AuxInfo=1/0/N:22,12,13,10,11,19,17,21,20,8,9,16,14,15,18,1,7,6,2,3,5,4/E:(2,3)(4,5)(10,11)(13,14)(19,20)/CRV:9.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42ClO1O1OO1O1NCCCCCCC3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s7s8;s3s7s9;s7;s16;s4s5s16;s17;s6s19;s1s20;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.480736 0.000000 4.424150 4.599782 0.000000 6.144061 4.269517 4.893602 0.000000 7.071352 3.339243 4.219109 2.264323 0.000000 2.849830 6.113827 5.043801 4.539625 6.042460 0.000000 5.540914 2.336475 2.317896 3.631831 2.801473 4.866073 0.000000 7.595971 2.483002 3.622646 5.556954 3.924085 7.150283 2.385909 0.000000 6.634881 3.594828 2.486568 5.871902 4.457217 6.746549 2.385249 1.554202 0.000000 8.553593 3.163128 4.384416 5.642657 3.587275 8.093856 3.243202 1.540232 2.614518 0.000000 7.351254 4.950044 3.045850 6.841629 5.209371 7.889240 3.673170 2.624102 1.530142 2.998035 0.000000 9.164007 4.645449 4.768850 6.804001 4.675179 9.120183 4.323671 2.550239 2.962778 1.529134 2.515538 0.000000 8.230626 5.206332 3.828147 6.743657 4.802696 8.613771 4.149493 2.979007 2.560279 2.509579 1.530251 1.531887 0.000000 6.886029 1.200998 3.530797 4.308232 3.088983 5.965515 1.444971 1.535261 2.437746 2.458872 3.793647 3.808098 4.138773 0.000000 5.309675 3.523107 1.206815 4.689998 3.678297 5.396382 1.434080 2.440938 1.530419 3.331449 2.548096 3.928300 3.310012 2.391248 0.000000 4.941093 2.985193 2.889558 2.362869 2.478550 3.825171 1.476568 3.791286 3.805742 4.401999 4.967813 5.526282 5.297709 2.586642 2.550882 0.000000 4.970181 3.115541 4.029549 2.769588 3.607752 3.079374 2.501024 4.620806 4.778585 5.443930 6.129114 6.712810 6.623700 3.195153 3.678226 1.537281 0.000000 6.102674 3.271429 3.892351 1.370191 1.206713 4.862103 2.443635 4.226878 4.567930 4.307340 5.525194 5.462173 5.424501 3.087940 3.497948 1.539033 2.545154 0.000000 4.105709 3.974078 4.013284 4.151328 4.940706 2.391938 3.096216 5.107873 4.933413 6.225097 6.300928 7.365818 7.106219 3.889705 3.867049 2.545757 1.529225 3.903946 0.000000 2.693995 5.289919 4.038598 4.440318 5.525153 1.203885 3.903153 6.103993 5.625736 7.144922 6.793268 8.128304 7.611853 5.016813 4.334895 3.116937 2.515026 4.414122 1.520533 0.000000 1.768732 5.822126 3.272204 5.247803 5.920823 2.394390 3.994449 6.008640 5.164312 7.086453 6.107674 7.821315 7.061466 5.250231 3.894025 3.581064 3.543792 4.962895 2.556965 1.516282 0.000000 7.400420 5.189908 6.084957 1.455378 2.697659 5.814640 4.845154 6.472857 6.934092 6.248647 7.765323 7.352751 7.411133 5.327140 5.860897 3.732914 4.161068 2.407985 5.579278 5.842603 6.643357 0.000000 8.302169 2.788708 4.497189 6.456877 4.898902 7.795593 3.267418 1.112267 2.201574 2.183057 3.157949 2.998709 3.647828 2.195335 3.335887 4.664370 5.251967 5.172279 5.596231 6.717761 6.647112 7.376708 0.000000 6.574635 3.946441 2.912959 6.554327 5.370895 6.761977 2.931293 2.184491 1.122977 3.509698 2.153988 3.839531 3.476280 2.929969 2.140929 4.318580 5.012673 5.320028 4.852792 5.580722 5.047502 7.724248 2.350247 0.000000 9.429646 3.170450 5.397493 6.041390 4.010585 8.718061 3.954500 2.173047 3.536367 1.108042 3.994379 2.179626 3.479249 2.863090 4.288919 5.021637 5.875360 4.787646 6.743248 7.805948 7.899875 6.519879 2.387389 4.276000 0.000000 8.186474 3.160796 4.173779 4.750972 2.581796 7.640473 2.974945 2.190951 3.043426 1.115732 3.455390 2.166842 2.784948 2.503242 3.246260 3.838962 5.015791 3.448979 5.984181 6.795592 6.819558 5.246615 3.077015 4.065945 1.769229 0.000000 6.750454 5.663257 2.670533 7.017857 5.599599 7.666623 4.000982 3.536178 2.166846 3.969047 1.111696 3.480572 2.175096 4.468099 2.645878 5.122586 6.320031 5.786535 6.347388 6.594632 5.702190 7.989645 4.136023 2.598278 5.017677 4.230926 0.000000 8.109775 5.496927 3.976060 7.840967 6.180288 8.698090 4.516402 3.065958 2.159313 3.503451 1.109396 2.824349 2.167068 4.418147 3.452800 5.893350 6.931888 6.509247 6.990982 7.557260 6.835034 8.777697 3.223347 2.328795 4.327436 4.202817 1.772944 0.000000 9.786710 5.063539 5.406862 7.725054 5.642896 9.779656 4.972925 2.848659 3.270322 2.179539 2.759816 1.106753 2.179746 4.291343 4.525590 6.293717 7.359028 6.368665 7.886741 8.728455 8.382068 8.329561 2.886155 3.885440 2.510814 3.091745 3.796165 2.616102 0.000000 9.939905 5.304856 5.577986 7.103413 4.871475 9.849027 5.100963 3.503512 4.011117 2.168342 3.479416 1.107666 2.177907 4.587666 4.808306 6.151004 7.389995 5.827280 8.185605 8.921792 8.664759 7.443133 3.956494 4.933874 2.507501 2.471733 4.327539 3.797465 1.768093 0.000000 7.735106 5.177165 3.452536 5.986125 4.094016 8.101393 3.865259 3.313302 2.892907 2.746248 2.177779 2.177611 1.108614 4.118258 3.107285 4.771352 6.213019 4.735467 6.813471 7.190732 6.682152 6.580665 4.206611 3.936554 3.768081 2.557343 2.476817 3.085585 3.098410 2.534310 0.000000 8.928218 6.298805 4.619266 7.714683 5.764340 9.541971 5.220354 4.018650 3.506747 3.475178 2.171423 2.179794 1.106768 5.238916 4.275108 6.332148 7.687156 6.427230 8.122846 8.543356 7.876679 8.314975 4.562301 4.285329 4.330323 3.763515 2.525536 2.458812 2.541644 2.485446 1.766947 0.000000 4.023216 4.058871 2.429138 2.702084 3.070718 3.397106 2.121983 4.447754 4.082750 5.048762 5.046255 5.955045 5.437228 3.484815 2.602222 1.133459 2.199760 2.155442 2.747142 2.729275 2.893726 4.046490 5.377279 4.574783 5.814572 4.454295 4.952842 6.029097 6.761487 6.578242 4.804611 6.378942 0.000000 6.011439 2.399686 4.677847 3.184910 3.707417 4.022133 2.720046 4.383245 4.870194 5.194761 6.303816 6.590946 6.749435 2.868610 4.062588 2.183733 1.113776 2.859309 2.173857 3.468441 4.495423 4.399308 4.854553 5.072107 5.429246 4.868997 6.673519 7.014122 7.153754 7.254177 6.452724 7.847100 3.123801 0.000000 5.085132 3.959659 4.801627 2.327485 3.849612 2.810035 3.444167 5.606033 5.789299 6.270572 7.071528 7.549344 7.451734 4.154898 4.595825 2.174529 1.115828 2.688840 2.180261 2.705463 3.954956 3.623440 6.280675 6.088966 6.663596 5.704040 7.211552 7.931569 8.269603 8.132532 6.925347 8.498910 2.593701 1.777492 0.000000 4.350712 3.696476 3.560570 4.798535 5.116263 3.281968 2.753833 4.442206 4.152709 5.724147 5.545550 6.778067 6.505080 3.437267 3.296841 2.770497 2.179377 4.248303 1.105997 2.193484 2.616387 6.232569 4.823671 3.902279 6.276210 5.663105 5.622448 6.128067 7.186846 7.686444 6.361866 7.500140 3.017349 2.564454 3.103249 0.000000 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2.515725 3.656917 5.496636 4.012865 6.685961 2.375626 0.000000 6.877846 3.640718 2.516258 5.952871 4.599022 6.094033 2.379392 1.558820 0.000000 8.981564 3.208420 4.377749 5.715366 3.742473 7.533165 3.233998 1.566731 2.615129 0.000000 7.465647 5.021972 3.081603 7.130156 5.495294 7.097218 3.708897 2.652573 1.545864 3.022008 0.000000 9.483589 4.702291 4.785239 7.052735 4.960280 8.441605 4.347660 2.579376 2.976657 1.543038 2.541308 0.000000 8.457119 5.299576 3.855685 7.172366 5.183688 7.803523 4.210477 3.024162 2.580935 2.534504 1.544987 1.545249 0.000000 7.438346 1.252507 3.558836 4.110500 3.066198 5.656322 1.426179 1.530588 2.427413 2.488855 3.819729 3.847454 4.199903 0.000000 5.690295 3.546319 1.257908 4.836236 3.772878 4.646002 1.412532 2.432794 1.536480 3.305167 2.595040 3.942043 3.357948 2.360522 0.000000 5.693351 2.959394 2.940773 2.418016 2.475762 3.348221 1.473384 3.788987 3.805775 4.439746 5.041347 5.614553 5.434821 2.558429 2.543274 0.000000 5.401976 3.362041 3.855402 2.784324 3.765308 2.889999 2.515673 4.658529 4.671247 5.599837 6.059657 6.838792 6.698029 3.302567 3.531816 1.547922 0.000000 6.990619 3.014172 4.098625 1.383924 1.250890 4.386998 2.441536 4.249382 4.669388 4.422241 5.782443 5.707549 5.788613 2.991528 3.605335 1.541107 2.612773 0.000000 4.231695 4.327524 3.571039 4.256342 5.015017 2.445583 3.058314 5.046548 4.639700 6.226028 5.951685 7.264379 6.885105 3.987724 3.534902 2.554504 1.543257 3.956921 0.000000 2.842083 5.558438 3.465205 4.743996 5.509322 1.252496 3.823168 5.959419 5.264284 6.994478 6.320653 7.861270 7.216803 5.043104 3.943819 3.138399 2.568216 4.487821 1.539399 0.000000 1.861867 6.432907 3.402033 6.133573 6.546166 2.456453 4.497687 6.299431 5.276147 7.410582 6.091322 8.031045 7.171069 5.709222 4.138568 4.226737 3.876836 5.674787 2.572151 1.526448 0.000000 8.645250 4.668296 6.447048 1.486212 2.739690 5.701047 4.838327 6.404927 7.042537 6.316803 8.116315 7.640682 7.917672 5.111346 6.032897 3.793999 4.253749 2.428991 5.739267 6.179300 7.567961 0.000000 8.674667 2.801665 4.550232 6.267378 4.928577 7.455208 3.256892 1.102815 2.223229 2.197938 3.179382 3.003843 3.668527 2.179985 3.342434 4.636231 5.267964 5.115578 5.571137 6.631862 6.914073 7.157539 0.000000 6.680922 3.960054 2.917375 6.479024 5.425491 6.158752 2.875268 2.176911 1.111520 3.518993 2.160305 3.865258 3.492991 2.877205 2.111297 4.230532 4.757066 5.302131 4.440122 5.161942 5.009241 7.677030 2.391151 0.000000 9.885587 3.163020 5.378957 5.940374 4.040891 8.245887 3.909968 2.182007 3.537125 1.104708 4.025453 2.202526 3.508156 2.860413 4.243756 5.005339 6.049584 4.774341 6.818583 7.729705 8.257421 6.374760 2.402256 4.294594 0.000000 8.640082 3.233843 4.093619 4.955116 2.808614 7.002046 2.944639 2.197416 2.991090 1.108106 3.430504 2.171457 2.779768 2.543187 3.159739 3.891724 5.224522 3.646181 5.999256 6.629431 7.170134 5.470892 3.079908 4.013189 1.774824 0.000000 6.752923 5.727748 2.700621 7.394202 5.905004 6.758341 4.034421 3.552074 2.166530 3.983083 1.106147 3.506883 2.196611 4.482129 2.696237 5.200201 6.184279 6.084143 5.881692 5.995112 5.560731 8.451142 4.147328 2.575906 5.036167 4.192976 0.000000 8.146016 5.531374 4.021681 8.034344 6.424273 7.955608 4.526033 3.065259 2.166191 3.515901 1.107688 2.839808 2.171105 4.410042 3.490129 5.927954 6.812235 6.702393 6.610646 7.078934 6.742682 9.028806 3.217337 2.348941 4.354218 4.173569 1.780909 0.000000 10.035884 5.087232 5.427734 7.866917 5.875653 9.138440 4.974220 2.852083 3.275775 2.191761 2.775799 1.109693 2.183728 4.298552 4.533119 6.341709 7.425426 6.542655 7.746598 8.444641 8.521816 8.499648 2.867337 3.913154 2.547355 3.097185 3.815018 2.623393 0.000000 10.289905 5.357032 5.581660 7.420032 5.186276 9.143717 5.123790 3.529465 4.020911 2.173248 3.505735 1.106305 2.192123 4.630463 4.815016 6.255945 7.571947 6.112630 8.125023 8.670865 8.906777 7.814532 3.956410 4.955037 2.520560 2.489176 4.359277 3.818344 1.781177 0.000000 8.037476 5.294313 3.468298 6.560262 4.541697 7.243913 3.950874 3.367147 2.912098 2.761609 2.189731 2.179423 1.108490 4.203460 3.158965 4.958684 6.347357 5.195597 6.632293 6.811660 6.865486 7.248584 4.234997 3.942638 3.779400 2.544828 2.497395 3.089720 3.096879 2.533208 0.000000 9.074455 6.385652 4.654916 8.217598 6.189072 8.679176 5.284379 4.053136 3.521705 3.501649 2.175703 2.194893 1.106127 5.293967 4.331372 6.484210 7.749690 6.836768 7.855663 8.092158 7.908985 8.924068 4.566757 4.295931 4.365103 3.772734 2.551724 2.452371 2.542628 2.516310 1.778154 0.000000 4.943011 3.999088 2.463789 2.911318 2.906704 2.751436 2.069081 4.376427 4.047697 4.932243 5.056568 5.894400 5.440122 3.401646 2.565946 1.110694 2.172653 2.129917 2.725884 2.718353 3.699078 4.215626 5.316269 4.515162 5.650610 4.290167 4.992444 6.030375 6.695610 6.503246 4.822222 6.406095 0.000000 6.341471 2.762458 4.545859 3.015666 3.966216 3.932750 2.766027 4.494255 4.801579 5.494191 6.293263 6.845730 6.929137 3.053428 3.952334 2.179630 1.103579 2.913192 2.189543 3.516214 4.721579 4.349727 4.918235 4.809915 5.765858 5.254656 6.583100 6.934054 7.328824 7.589997 6.705102 8.011744 3.085448 0.000000 5.487819 4.168726 4.604219 2.428616 4.025765 2.602559 3.437575 5.649615 5.684913 6.452286 7.016543 7.712899 7.559325 4.247312 4.444969 2.157422 1.101845 2.777939 2.173211 2.746601 4.238261 3.829143 6.297485 5.827591 6.865594 5.950703 7.085858 7.824866 8.369995 8.366846 7.098084 8.602531 2.520137 1.785762 0.000000 4.462357 4.079025 3.111433 4.878443 5.183094 3.299613 2.736678 4.356559 3.812285 5.676700 5.124016 6.606198 6.203975 3.545917 2.941560 2.809726 2.208471 4.302012 1.107312 2.185182 2.619480 6.348458 4.791694 3.449447 6.312836 5.618197 5.081157 5.678778 6.980690 7.546396 6.099844 7.143105 3.043536 2.586871 3.106886 0.000000 4.541788 4.893807 4.628878 4.852781 5.898327 2.940099 4.023297 5.843243 5.518295 7.103680 6.871701 8.187809 7.875981 4.750057 4.555075 3.507753 2.177442 4.778127 1.110133 2.138435 3.034549 6.293383 6.222667 5.171000 7.609621 6.944814 6.822360 7.436689 8.594036 9.075065 7.685574 8.846651 3.770356 2.472507 2.546076 1.769405 0.000000 2.426917 6.156079 2.492673 6.170309 6.180165 3.035231 4.030965 5.638137 4.462209 6.678282 5.112443 7.151785 6.189805 5.263172 3.375417 4.037061 4.069587 5.482175 2.945559 2.144088 1.105318 7.575409 6.302869 4.271052 7.598920 6.464505 4.507327 5.786482 7.645740 8.022186 5.899642 6.873725 3.442597 4.905051 4.599045 2.687298 3.662013 0.000000 2.427991 6.624517 4.033313 6.754168 7.212601 3.259059 4.920874 6.500603 5.493590 7.765868 6.369005 8.392929 7.598262 5.958139 4.580890 4.805934 4.226507 6.311379 2.726445 2.183048 1.102488 8.225159 6.956885 5.008005 8.562853 7.664794 5.891783 6.868185 8.758169 9.342098 7.438070 8.330231 4.483013 4.880217 4.681818 2.570103 2.864835 1.804049 0.000000 8.735660 5.277893 6.448003 2.132655 2.710761 5.914152 5.126894 6.672818 7.209774 6.398676 8.115936 7.582948 7.767424 5.526970 6.156559 4.123899 4.852874 2.715573 6.252294 6.485450 7.793998 1.102518 7.524800 7.952854 6.538073 5.434822 8.389259 9.089066 8.528044 7.648411 6.985726 8.706081 4.310311 5.121797 4.447107 6.832576 6.922584 7.711784 8.559405 0.000000 8.898822 5.426450 7.221745 2.058784 3.802251 5.862769 5.651567 7.331730 7.939106 7.347902 9.075101 8.699950 8.955805 5.959610 6.871327 4.474355 4.614255 3.303616 6.060785 6.458734 7.922758 1.098303 8.039277 8.493843 7.384218 6.535174 9.371485 9.980898 9.536458 8.901034 8.288139 9.971861 4.862420 4.686360 3.969065 6.801424 6.460911 8.071385 8.550721 1.817774 0.000000 9.412918 4.285960 6.802251 2.128794 2.737047 6.513348 4.943298 6.142107 7.003067 5.941864 8.084754 7.318121 7.806006 4.904671 6.201300 4.161001 4.663125 2.724115 6.195871 6.837707 8.190041 1.102275 6.795233 7.654206 5.819825 5.173578 8.555759 8.925816 8.116978 7.436848 7.231922 8.817999 4.772316 4.528314 4.428346 6.677098 6.733396 8.133656 8.773856 1.800569 1.818336 0.000000 0.3058842 0.1817181 0.1301295 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13606 LenP2D= 42753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.72D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 255 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1472.67204003470 -1472.44422762241 0.227812412288 -1473.03833603439 -0.594108411984 -1473.11613902947 -0.077802995077 -1473.17418346220 -0.058044432736 -1473.18146361967 -0.007280157467 -1473.18257932634 -0.001115706667 -1473.18266318413 -0.000083857789 -1473.18266956522 -0.000006381096 -1473.18297420808 -0.000304642852 -1473.18297393182 0.000000276255 -1473.18297462967 -0.000000697849 -1473.18297540005 -0.000000770379 -1473.18297546549 -0.000000065442 -1473.18297546896 -0.000000003464 -1473.18297546912 -0.000000000168 -1473.18297546910 0.000000000021 -1473.18297547 17 1.468219008872e+03 -7.637125659764e+03 2.607532922592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95099247e+00 -1.19088546e-01 5.76830993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024768152 0.016103105 -0.030267115 -0.007685883 -0.056762847 0.051453985 -0.034780627 0.035232915 -0.055685512 -0.015411532 0.006108952 0.004174613 0.064893683 -0.010377217 -0.012706914 -0.063719887 -0.040695963 -0.013553326 0.005838825 0.004130205 -0.007604458 -0.004375276 0.004926045 0.012445964 -0.002037947 0.004676790 0.004334274 0.004746443 -0.014350635 -0.005077266 0.002355331 0.014340247 -0.006242354 0.007138877 -0.003871930 -0.003618066 0.004046355 0.000609487 -0.006749781 0.001709641 0.059042872 -0.049399408 0.027570813 -0.042168794 0.059065668 0.004440729 0.004735995 -0.003362069 -0.006622922 -0.017000873 0.008766379 -0.051683248 0.016771563 0.011269969 -0.000333168 0.004058629 0.016041336 0.058135702 0.035041681 0.020711394 0.026132640 0.001199536 0.010725212 -0.006732253 -0.004122924 -0.002120344 -0.002907756 -0.003382334 -0.003461792 -0.000707628 -0.006281393 -0.005219415 -0.001922971 0.001376128 0.000484846 0.001686224 0.004253689 0.001919640 0.000009030 -0.001254440 0.003073339 0.000586141 -0.001550080 -0.000362330 0.000187046 0.002495268 0.001029063 -0.000922538 -0.000598001 0.000540550 -0.000387264 -0.001516069 0.000967754 -0.000454909 0.001272455 0.000623624 0.009665608 -0.005958163 0.010707278 -0.000617140 0.003543155 -0.006017186 0.004212193 0.007568579 0.000168697 0.001049345 0.001189342 -0.002819681 0.000143222 -0.000974158 -0.004844248 -0.005716619 0.000336817 0.005282327 -0.000036153 -0.003676637 0.001444868 0.003182078 -0.002547099 -0.004461342 0.000832619 -0.006263185 -0.002474945 0.003261327 -0.005660713 0.000816773 0.064893683 0.019391223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.20982949969 -1473.20985061938 -0.000021119693 -1473.20985023265 0.000000386735 -1473.20985072692 -0.000000494275 -1473.20985076639 -0.000000039468 -1473.20985077173 -0.000000005342 -1473.20985077240 -0.000000000669 -1473.20985077244 -0.000000000035 -1473.20985077246 -0.000000000022 -1473.20985077 9 1.467171475856e+03 -7.575815887020e+03 2.577682817789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688372 -18.822009 -18.776169 -18.773581 -18.772857 -18.772047 -14.070896 -10.043513 -10.032410 -10.029081 -10.009234 -9.977368 -9.962360 -9.958640 -9.940762 -9.936716 -9.928754 -9.917537 -9.911104 -9.909029 -9.903074 -9.901661 -9.166931 -6.993302 -6.978659 -6.978572 -1.024575 -0.995428 -0.975946 -0.972109 -0.944924 -0.895148 -0.791730 -0.774580 -0.750865 -0.716641 -0.698458 -0.694112 -0.664475 -0.643634 -0.620521 -0.588058 -0.572479 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22.656957 22.660501 22.665781 22.679495 31.507469 41.491509 41.527289 41.548576 41.554221 41.565113 217.558734 137.017132 29.115705 29.116766 29.116682 29.116678 29.116489 22.043166 15.956195 15.956243 15.955821 15.956576 15.956962 15.955497 15.958369 15.956289 15.956231 15.955707 15.956890 15.957796 15.957542 15.958202 15.958189 21.398485 20.479082 20.498153 20.498289 2.476986 2.373042 2.651324 2.644261 2.822078 2.250233 1.396984 2.387172 1.497246 1.563500 1.483591 1.622733 1.821311 1.807186 1.870526 1.540501 1.454477 1.579312 1.538324 1.440051 1.539611 1.644385 1.250962 1.184133 1.333492 1.245440 1.315960 1.317822 1.358692 1.961960 1.174757 1.485689 1.798769 1.638500 1.454018 1.939156 1.887725 1.482722 1.619287 1.532205 1.522505 1.611948 1.503223 1.459585 1.590095 1.503007 1.582547 1.565001 1.449675 1.984556 1.219549 1.370173 1.411811 2.310758 2.153066 2.400032 2.329884 2.250750 2.414445 2.386722 2.311144 2.169302 2.064929 2.319795 2.168451 2.507624 2.063392 1.396766 1.278895 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2.957215 3.133700 3.033873 2.997162 2.886373 2.911354 2.912425 2.853527 2.918867 2.797439 2.765060 2.684270 2.732606 2.711224 2.803397 2.831325 2.775732 2.746948 2.814908 2.903428 2.844327 2.782288 2.890844 2.821196 3.120278 3.022677 2.839808 2.968043 3.023686 3.240067 3.791358 5.091550 5.099181 5.241812 5.310030 5.284094 16.519163 16.529160 16.561529 34.773272 57.410936 57.411778 57.410643 57.406869 57.392611 57.413074 57.405140 57.386930 57.410283 57.406070 57.399304 57.375239 57.377848 57.375829 57.387033 80.074907 105.848695 105.844172 105.841414 105.839398 105.842026 561.738690 1.467171475856D+03 PT7798.600S 2018-03-14T05:29:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.019148 -0.153628 -0.193349 -0.256688 -0.195233 -0.133078 -0.239056 -0.242393 -0.236874 -0.461071 -0.450827 -0.380535 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1.00006 1.01399 1.02760 1.03114 1.03746 1.04621 1.06500 1.07328 1.08303 1.08760 1.10398 1.11865 1.12857 1.14672 1.16272 1.16887 1.18008 1.19246 1.21686 1.23242 1.25598 1.26062 1.29428 1.32518 1.37027 1.42651 1.45293 1.49054 1.53529 1.66986 1.68066 1.72605 1.73992 1.76625 5.90432 5.91136 5.92278 8.68166 22.35798 22.38809 22.44647 22.46505 22.49703 22.50934 22.56553 22.58148 22.60595 22.61618 22.63225 22.65696 22.66050 22.66578 22.67949 31.50747 41.49151 41.52729 41.54858 41.55422 41.56511 217.55873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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0.00266 0.00783 -0.00046 0.06026 0.00072 -0.00739 -0.00796 -0.00826 0.00097 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22403 0.97412 1.01197 1.08637 0.92189 1.79250 1.79965 1.79509 0.22844 0.22789 0.22827 0.78970 0.88028 0.82225 0.75845 0.92301 0.81480 1.13253 0.85912 0.97697 0.85823 1.26842 1.04266 1.06375 0.41380 0.25677 0.32089 1.13251 0.85916 0.97292 0.86274 1.15571 1.19128 1.03253 0.34758 0.37495 0.29971 1.13240 0.85927 0.95351 0.88949 1.18438 0.99430 1.23752 0.37867 0.17697 0.44758 1.13253 0.85914 0.97515 0.86220 1.06384 1.28355 1.02991 0.25378 0.42717 0.34742 1.13257 0.85910 0.98107 0.86593 1.01277 1.24852 1.09940 0.31594 0.35901 0.30618 1.15926 0.83086 0.82655 0.72423 1.01297 1.00610 1.05680 0.17722 0.15254 0.25628 1.17429 0.81402 0.71931 0.64958 0.87150 0.84515 0.92008 0.07047 -0.00413 0.19420 1.17428 0.81402 0.71889 0.63639 0.85407 0.88985 0.89366 0.11420 0.04456 0.08804 1.17429 0.81420 0.72283 0.64904 0.86902 0.89165 0.89548 0.12836 0.13507 0.16270 1.17428 0.81424 0.72235 0.65345 0.88944 0.88771 0.88573 0.12966 0.16087 0.11921 1.17429 0.81426 0.72262 0.63078 0.88211 0.87945 0.89576 0.13729 0.10027 0.14074 1.17429 0.81427 0.72250 0.63286 0.88918 0.88533 0.88359 0.14933 0.11533 0.13505 1.17460 0.81389 0.79519 0.28026 0.85746 0.83856 0.76645 0.11017 0.07840 0.12262 1.17460 0.81396 0.79489 0.27280 0.87147 0.81520 0.77697 0.12495 0.10411 0.11189 1.17430 0.81398 0.73072 0.63051 0.82075 0.85853 0.93665 0.01703 0.04657 0.11215 1.17425 0.81421 0.72337 0.65620 0.89452 0.87899 0.89933 0.13650 0.09316 0.15227 1.17463 0.81385 0.80446 0.25478 0.81345 0.86451 0.75658 0.07223 0.05721 0.16885 1.17426 0.81413 0.72386 0.67451 0.90404 0.88847 0.88758 0.18519 0.12258 0.15208 1.17469 0.81389 0.79641 0.31956 0.72698 0.89972 0.80801 0.11960 -0.03739 0.06548 1.17438 0.81405 0.72553 0.85839 0.86475 0.88148 0.87912 0.19515 0.13841 0.19555 1.17437 0.81431 0.75298 0.67579 0.97802 0.69878 0.95109 0.19236 0.07678 0.18028 0.51346 0.21899 0.50989 0.22765 0.51385 0.25334 0.51017 0.24168 0.51014 0.25109 0.51410 0.28067 0.51348 0.29587 0.51367 0.27400 0.51257 0.27234 0.51462 0.27192 0.50127 0.19282 0.51014 0.23637 0.50564 0.22425 0.51117 0.25811 0.50400 0.23762 0.49682 0.17801 0.50688 0.22061 0.50934 0.24556 0.51262 0.24920 0.50912 0.24065 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 Cl O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.022543 -0.193140 -0.229089 -0.254086 -0.234690 -0.180488 -0.202801 -0.254465 -0.227965 -0.442625 -0.436928 -0.377584 -0.401730 0.162394 0.139170 -0.141187 -0.422814 0.219450 -0.526693 0.313046 -0.726808 -0.494736 0.267549 0.262459 0.232812 0.248155 0.238772 0.205227 0.190653 0.212332 0.215092 0.213459 0.305912 0.253491 0.270109 0.230724 0.258374 0.325164 0.272505 0.245106 0.238186 0.250232 0.00000 1.48257217e+00 4.05896176e-03 1.29974768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7683 0.0103 3.3036 5.0114 -145.5762 -128.3317 -140.2558 15.8368 -12.2275 14.6928 -7.5216 9.7229 -2.2013 15.8368 -12.2275 14.6928 218.5022 -164.2114 17.7078 20.8558 -39.4446 57.2924 23.3663 -15.1136 3.5826 -20.0353 -6513.0398 -3345.2571 -888.3016 493.7074 -337.9651 554.4216 270.1840 -164.1428 171.4359 -1719.3844 -1160.0473 -784.5968 112.2596 -68.9916 140.6934 0 -1473.2098508 3.842E-9 2.592E-5 -5.5921461,7.2287374,-1.6365913,11.7742992,-9.0908813,10.9237627 C01 [X(C15H20Cl1N1O5)] 1.4825722 0.004059 1.2997477 @ -0.000019758 0.000018389 -0.000036363 0.000010253 -0.000005855 -0.000031989 0.000020145 -0.000017687 0.000036703 -0.000045836 -0.000032318 -0.000018629 -0.000034142 0.000011330 0.000028682 -0.000044284 -0.000000387 0.000024894 -0.000006463 -0.000047130 -0.000004959 -0.000005431 -0.000006415 -0.000031268 -0.000002665 -0.000021146 0.000003530 0.000004216 0.000000129 0.000029530 -0.000002600 -0.000019301 0.000020666 -0.000002453 -0.000014222 0.000003813 -0.000005447 0.000014974 -0.000002001 -0.000032986 0.000028579 0.000020337 0.000024672 0.000029416 -0.000057982 0.000013245 0.000005689 -0.000009690 -0.000020010 -0.000022536 0.000025211 0.000091059 0.000034737 0.000037619 -0.000030497 0.000024213 -0.000021366 0.000139409 0.000006839 -0.000110537 -0.000005669 -0.000016182 0.000079748 0.000009373 0.000003093 0.000005728 -0.000001463 0.000003730 0.000011984 -0.000003439 0.000010847 0.000010013 -0.000002191 0.000002909 0.000012434 -0.000001572 -0.000004870 -0.000006100 0.000004938 0.000001967 -0.000004031 -0.000003682 0.000003767 0.000002264 0.000003554 -0.000000748 0.000012149 0.000003033 0.000000214 0.000011328 0.000003043 -0.000006039 0.000006774 0.000004146 -0.000003135 0.000010077 -0.000005923 0.000010673 -0.000013927 -0.000002324 0.000009168 -0.000003027 -0.000001968 0.000015900 -0.000005966 -0.000020698 -0.000000437 -0.000006310 -0.000010847 -0.000003969 0.000017458 -0.000002465 -0.000017686 -0.000031432 -0.000013173 0.000006259 -0.000020131 0.000000289 -0.000004142 0.000003144 -0.000001372 0.000001042 0.000000540 -0.000002016 0.000000342 0.000001081 309.6171999999998 AuxInfo=1/0/N:22,12,13,10,11,19,17,21,20,8,9,16,14,15,18,1,7,6,2,3,5,4/E:(2,3)(4,5)(10,11)(13,14)(19,20)/CRV:9.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42ClO1O1OO1O1NCCCCCCC3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s7s8;s3s7s9;s7;s16;s4s5s16;s17;s6s19;s1s20;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272798 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6171999999998 0 1 AuxInfo=1/0/N:22,12,13,10,11,19,17,21,20,8,9,16,14,15,18,1,7,6,2,3,5,4/E:(2,3)(4,5)(10,11)(13,14)(19,20)/CRV:9.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42ClO1O1OO1O1NCCCCCCC3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s7s8;s3s7s9;s7;s16;s4s5s16;s17;s6s19;s1s20;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11593.inp" -scrdir="/scratch/" chk=000272798-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 000272798 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 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000401 0.000078 0.103634 0.026405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.403031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.7516995835 268 620 268 87 87 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 42 42 42 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 0 309.6171999999998 AuxInfo=1/0/N:22,12,13,10,11,19,17,21,20,8,9,16,14,15,18,1,7,6,2,3,5,4/E:(2,3)(4,5)(10,11)(13,14)(19,20)/CRV:9.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42ClO1O1OO1O1NCCCCCCC3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s7s8;s3s7s9;s7;s16;s4s5s16;s17;s6s19;s1s20;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.174597 0.000000 4.713123 4.681592 0.000000 7.309173 3.819515 5.216320 0.000000 7.843615 3.176697 4.363697 2.326007 0.000000 3.072484 6.073667 4.094536 4.386952 5.441563 0.000000 6.136843 2.365793 2.361105 3.624613 2.804205 4.383723 0.000000 7.995724 2.515725 3.656918 5.496637 4.012865 6.685961 2.375627 0.000000 6.877846 3.640719 2.516259 5.952872 4.599023 6.094033 2.379393 1.558821 0.000000 8.981564 3.208420 4.377750 5.715366 3.742474 7.533165 3.233999 1.566731 2.615129 0.000000 7.465646 5.021972 3.081603 7.130156 5.495294 7.097217 3.708897 2.652574 1.545864 3.022009 0.000000 9.483589 4.702291 4.785240 7.052735 4.960280 8.441605 4.347660 2.579377 2.976656 1.543038 2.541308 0.000000 8.457118 5.299576 3.855685 7.172367 5.183688 7.803523 4.210478 3.024162 2.580934 2.534505 1.544987 1.545248 0.000000 7.438345 1.252507 3.558837 4.110500 3.066198 5.656322 1.426179 1.530588 2.427414 2.488855 3.819729 3.847454 4.199903 0.000000 5.690294 3.546320 1.257908 4.836236 3.772878 4.646002 1.412532 2.432795 1.536480 3.305167 2.595040 3.942043 3.357948 2.360522 0.000000 5.693350 2.959395 2.940773 2.418016 2.475763 3.348221 1.473384 3.788988 3.805776 4.439746 5.041348 5.614553 5.434822 2.558430 2.543274 0.000000 5.401976 3.362042 3.855402 2.784324 3.765309 2.889999 2.515673 4.658530 4.671248 5.599838 6.059657 6.838792 6.698030 3.302568 3.531816 1.547922 0.000000 6.990619 3.014172 4.098625 1.383925 1.250891 4.386999 2.441536 4.249381 4.669388 4.422241 5.782443 5.707549 5.788613 2.991528 3.605335 1.541107 2.612774 0.000000 4.231694 4.327524 3.571039 4.256342 5.015018 2.445583 3.058314 5.046548 4.639700 6.226029 5.951685 7.264378 6.885104 3.987724 3.534902 2.554504 1.543257 3.956922 0.000000 2.842083 5.558439 3.465205 4.743995 5.509322 1.252496 3.823168 5.959419 5.264284 6.994478 6.320653 7.861270 7.216803 5.043103 3.943819 3.138398 2.568216 4.487821 1.539399 0.000000 1.861866 6.432907 3.402033 6.133573 6.546167 2.456453 4.497687 6.299432 5.276147 7.410582 6.091322 8.031045 7.171069 5.709222 4.138569 4.226737 3.876836 5.674788 2.572151 1.526448 0.000000 8.645250 4.668296 6.447048 1.486212 2.739690 5.701047 4.838326 6.404927 7.042538 6.316803 8.116315 7.640682 7.917672 5.111346 6.032896 3.793998 4.253749 2.428991 5.739267 6.179300 7.567961 0.000000 8.674667 2.801665 4.550233 6.267378 4.928577 7.455208 3.256893 1.102815 2.223229 2.197938 3.179383 3.003843 3.668527 2.179985 3.342434 4.636231 5.267964 5.115578 5.571137 6.631862 6.914074 7.157539 0.000000 6.680921 3.960055 2.917375 6.479025 5.425492 6.158752 2.875269 2.176912 1.111520 3.518994 2.160306 3.865259 3.492992 2.877206 2.111297 4.230533 4.757066 5.302131 4.440122 5.161942 5.009241 7.677031 2.391152 0.000000 9.885587 3.163020 5.378958 5.940374 4.040891 8.245887 3.909968 2.182006 3.537125 1.104707 4.025453 2.202526 3.508156 2.860413 4.243756 5.005340 6.049585 4.774341 6.818583 7.729705 8.257421 6.374760 2.402256 4.294594 0.000000 8.640081 3.233843 4.093619 4.955116 2.808614 7.002045 2.944639 2.197416 2.991091 1.108106 3.430504 2.171457 2.779768 2.543187 3.159739 3.891725 5.224522 3.646181 5.999256 6.629431 7.170135 5.470892 3.079908 4.013190 1.774825 0.000000 6.752923 5.727748 2.700622 7.394202 5.905004 6.758340 4.034421 3.552075 2.166530 3.983084 1.106146 3.506883 2.196610 4.482129 2.696237 5.200201 6.184279 6.084143 5.881691 5.995112 5.560731 8.451142 4.147328 2.575906 5.036167 4.192976 0.000000 8.146015 5.531374 4.021682 8.034344 6.424273 7.955608 4.526034 3.065260 2.166191 3.515902 1.107689 2.839808 2.171105 4.410043 3.490129 5.927954 6.812236 6.702393 6.610646 7.078934 6.742682 9.028806 3.217337 2.348942 4.354218 4.173569 1.780909 0.000000 10.035883 5.087232 5.427735 7.866918 5.875653 9.138440 4.974221 2.852084 3.275775 2.191761 2.775799 1.109693 2.183728 4.298553 4.533119 6.341709 7.425426 6.542655 7.746598 8.444641 8.521816 8.499648 2.867338 3.913154 2.547354 3.097185 3.815018 2.623393 0.000000 10.289905 5.357032 5.581660 7.420032 5.186276 9.143716 5.123791 3.529465 4.020912 2.173249 3.505736 1.106306 2.192123 4.630463 4.815016 6.255945 7.571948 6.112630 8.125023 8.670866 8.906778 7.814532 3.956411 4.955038 2.520561 2.489176 4.359277 3.818345 1.781177 0.000000 8.037475 5.294313 3.468299 6.560262 4.541698 7.243914 3.950874 3.367148 2.912098 2.761610 2.189731 2.179423 1.108490 4.203461 3.158965 4.958684 6.347357 5.195597 6.632293 6.811661 6.865487 7.248585 4.234997 3.942639 3.779400 2.544828 2.497395 3.089720 3.096879 2.533208 0.000000 9.074454 6.385651 4.654916 8.217598 6.189071 8.679175 5.284379 4.053136 3.521704 3.501649 2.175703 2.194893 1.106127 5.293967 4.331371 6.484210 7.749690 6.836767 7.855662 8.092158 7.908985 8.924068 4.566758 4.295931 4.365103 3.772734 2.551723 2.452371 2.542628 2.516310 1.778153 0.000000 4.943010 3.999088 2.463788 2.911318 2.906704 2.751436 2.069080 4.376427 4.047697 4.932243 5.056568 5.894400 5.440122 3.401646 2.565946 1.110693 2.172652 2.129917 2.725883 2.718352 3.699078 4.215626 5.316269 4.515161 5.650610 4.290167 4.992444 6.030375 6.695609 6.503246 4.822222 6.406095 0.000000 6.341470 2.762459 4.545859 3.015666 3.966217 3.932750 2.766027 4.494255 4.801580 5.494191 6.293263 6.845730 6.929137 3.053428 3.952334 2.179630 1.103579 2.913192 2.189543 3.516214 4.721579 4.349727 4.918235 4.809915 5.765858 5.254656 6.583100 6.934055 7.328825 7.589997 6.705103 8.011744 3.085448 0.000000 5.487819 4.168726 4.604219 2.428616 4.025765 2.602560 3.437574 5.649615 5.684913 6.452286 7.016542 7.712899 7.559325 4.247311 4.444969 2.157421 1.101845 2.777940 2.173211 2.746601 4.238261 3.829143 6.297484 5.827591 6.865594 5.950702 7.085857 7.824866 8.369995 8.366846 7.098084 8.602530 2.520137 1.785762 0.000000 4.462356 4.079026 3.111434 4.878444 5.183095 3.299613 2.736678 4.356560 3.812286 5.676701 5.124017 6.606198 6.203975 3.545918 2.941560 2.809727 2.208471 4.302013 1.107312 2.185182 2.619480 6.348459 4.791694 3.449446 6.312837 5.618198 5.081158 5.678779 6.980691 7.546397 6.099845 7.143105 3.043536 2.586872 3.106886 0.000000 4.541787 4.893807 4.628878 4.852782 5.898328 2.940100 4.023298 5.843243 5.518296 7.103681 6.871702 8.187810 7.875981 4.750057 4.555075 3.507753 2.177442 4.778128 1.110133 2.138435 3.034550 6.293383 6.222667 5.171000 7.609622 6.944814 6.822360 7.436690 8.594037 9.075066 7.685575 8.846651 3.770356 2.472507 2.546076 1.769405 0.000000 2.426916 6.156080 2.492673 6.170309 6.180165 3.035230 4.030965 5.638138 4.462209 6.678283 5.112443 7.151786 6.189806 5.263172 3.375417 4.037060 4.069587 5.482175 2.945558 2.144088 1.105317 7.575409 6.302870 4.271052 7.598920 6.464505 4.507327 5.786483 7.645741 8.022187 5.899643 6.873725 3.442597 4.905051 4.599045 2.687298 3.662013 0.000000 2.427990 6.624517 4.033313 6.754169 7.212601 3.259059 4.920874 6.500603 5.493590 7.765869 6.369005 8.392929 7.598262 5.958139 4.580891 4.805934 4.226507 6.311379 2.726445 2.183048 1.102487 8.225159 6.956885 5.008004 8.562853 7.664794 5.891783 6.868185 8.758169 9.342099 7.438070 8.330230 4.483013 4.880217 4.681818 2.570103 2.864835 1.804049 0.000000 8.735659 5.277892 6.448003 2.132654 2.710761 5.914151 5.126893 6.672818 7.209774 6.398676 8.115936 7.582948 7.767425 5.526970 6.156559 4.123898 4.852874 2.715573 6.252294 6.485449 7.793998 1.102518 7.524800 7.952854 6.538073 5.434822 8.389258 9.089066 8.528044 7.648411 6.985727 8.706081 4.310311 5.121797 4.447107 6.832576 6.922585 7.711784 8.559404 0.000000 8.898822 5.426450 7.221745 2.058784 3.802251 5.862770 5.651566 7.331730 7.939106 7.347902 9.075101 8.699950 8.955805 5.959610 6.871327 4.474355 4.614255 3.303616 6.060786 6.458734 7.922758 1.098303 8.039277 8.493843 7.384219 6.535174 9.371485 9.980898 9.536457 8.901034 8.288139 9.971861 4.862421 4.686360 3.969065 6.801425 6.460911 8.071385 8.550721 1.817774 0.000000 9.412917 4.285959 6.802251 2.128794 2.737046 6.513348 4.943297 6.142106 7.003067 5.941864 8.084753 7.318121 7.806006 4.904671 6.201300 4.161001 4.663125 2.724114 6.195871 6.837706 8.190041 1.102275 6.795233 7.654206 5.819825 5.173578 8.555759 8.925816 8.116978 7.436848 7.231922 8.817998 4.772316 4.528314 4.428346 6.677098 6.733396 8.133655 8.773856 1.800569 1.818335 0.000000 C15H20ClNO5 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 0 309.6171999999998 AuxInfo=1/0/N:22,12,13,10,11,19,17,21,20,8,9,16,14,15,18,1,7,6,2,3,5,4/E:(2,3)(4,5)(10,11)(13,14)(19,20)/CRV:9.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:42ClO1O1OO1O1NCCCCCCC3C3CCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s2s7s8;s3s7s9;s7;s16;s4s5s16;s17;s6s19;s1s20;s4;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s17;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3058842 0.1817181 0.1301295 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13606 LenP2D= 42753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.72D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1472.68067622838 -1472.29600178055 0.384674447829 -1473.04626276197 -0.750260981419 -1473.12553960493 -0.079276842963 -1473.18923803199 -0.063698427060 -1473.20635480852 -0.017116776532 -1473.20959571832 -0.003240909796 -1473.20981630550 -0.000220587183 -1473.20983070718 -0.000014401675 -1473.20983501760 -0.000004310421 -1473.20979458754 0.000040430059 -1473.20979526574 -0.000000678199 -1473.20979502488 0.000000240860 -1473.20979568894 -0.000000664061 -1473.20979575237 -0.000000063427 -1473.20979575462 -0.000000002250 -1473.20979575478 -0.000000000157 -1473.20979575485 -0.000000000075 -1473.20979575481 0.000000000045 -1473.20979575 19 1.467171822962e+03 -7.575816007722e+03 2.577682689422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419925. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 2.42D+02 6.78D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.36D+02 4.44D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.44D-01 5.00D-02. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.55D-04 1.01D-03. 88 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.66D-08 1.09D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.27D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 6.17D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 602 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.476 0.575 201.006 -9.842 6.955 148.027 323.054 -7.069 335.808 -41.350 28.547 286.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4689.900S 2018-03-14T05:48:57.000+01:00 -100.68837 -18.82201 -18.77619 -18.77358 -18.77286 -18.77204 -14.07089 -10.04351 -10.03241 -10.02908 -10.00923 -9.97736 -9.96236 -9.95864 -9.94076 -9.93672 -9.92875 -9.91753 -9.91109 -9.90903 -9.90307 -9.90165 -9.16693 -6.99330 -6.97866 -6.97857 -1.02458 -0.99543 -0.97595 -0.97211 -0.94493 -0.89515 -0.79172 -0.77458 -0.75086 -0.71664 -0.69846 -0.69411 -0.66448 -0.64363 -0.62052 -0.58806 -0.57248 -0.56843 -0.54219 -0.51190 -0.49848 -0.48618 -0.47439 -0.46116 -0.44931 -0.44378 -0.43607 -0.43175 -0.42833 -0.41734 -0.41049 -0.40815 -0.40690 -0.39622 -0.39010 -0.38759 -0.37751 -0.37257 -0.36890 -0.35995 -0.35865 -0.35246 -0.34783 -0.34165 -0.33515 -0.33306 -0.32861 -0.32006 -0.31846 -0.31131 -0.29404 -0.28708 -0.27952 -0.26987 -0.25868 -0.25334 -0.25096 -0.24553 -0.24126 -0.22669 -0.21783 -0.08362 -0.08163 -0.05809 -0.03766 -0.02182 0.03056 0.05825 0.07252 0.07613 0.08041 0.09038 0.09229 0.09679 0.10013 0.10224 0.10906 0.11755 0.12142 0.12701 0.13080 0.13223 0.14663 0.14764 0.15177 0.15589 0.15619 0.16330 0.16512 0.16990 0.17211 0.18017 0.18476 0.18636 0.19271 0.19662 0.19876 0.20800 0.21418 0.21552 0.21813 0.22624 0.22945 0.23410 0.23486 0.24664 0.25779 0.26666 0.27045 0.27977 0.28665 0.29111 0.29202 0.29667 0.30374 0.31870 0.32259 0.32332 0.32853 0.33310 0.34085 0.34633 0.36384 0.37438 0.37990 0.38402 0.39064 0.40013 0.40445 0.40914 0.41168 0.41434 0.44131 0.44648 0.45143 0.45673 0.46127 0.46941 0.47527 0.47758 0.49588 0.50396 0.50704 0.51426 0.52257 0.53090 0.55781 0.56020 0.57659 0.59140 0.60376 0.61456 0.64474 0.65367 0.66703 0.68047 0.68760 0.69921 0.71398 0.71936 0.73324 0.74795 0.75235 0.77024 0.78635 0.79319 0.81252 0.81686 0.82915 0.84101 0.84484 0.86652 0.87912 0.88847 0.90490 0.91246 0.92002 0.92851 0.94859 0.95139 0.96678 0.98249 1.00006 1.01400 1.02759 1.03114 1.03746 1.04621 1.06500 1.07328 1.08302 1.08761 1.10399 1.11866 1.12858 1.14672 1.16273 1.16888 1.18008 1.19245 1.21686 1.23243 1.25598 1.26062 1.29429 1.32520 1.37027 1.42651 1.45296 1.49055 1.53526 1.66987 1.68068 1.72604 1.73988 1.76626 5.90432 5.91137 5.92276 8.68167 22.35798 22.38809 22.44647 22.46505 22.49703 22.50934 22.56554 22.58148 22.60595 22.61618 22.63225 22.65697 22.66051 22.66578 22.67950 31.50747 41.49151 41.52729 41.54856 41.55422 41.56511 217.55873 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 Cl O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.022548 -0.193160 -0.229029 -0.254103 -0.234760 -0.180487 -0.202724 -0.254176 -0.228051 -0.442854 -0.436744 -0.377496 -0.401769 0.162235 0.138996 -0.140943 -0.422789 0.219516 -0.526738 0.312992 -0.726749 -0.494768 0.267491 0.262506 0.232850 0.248181 0.238703 0.205152 0.190630 0.212327 0.215077 0.213452 0.305897 0.253487 0.270106 0.230746 0.258363 0.325160 0.272501 0.245095 0.238200 0.250226 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O O O N C C C C C C C C C C C C C C C -0.022548 -0.193160 -0.229029 -0.254103 -0.234760 -0.180487 -0.202724 0.013316 0.034456 0.038177 0.007111 0.025462 0.026760 0.162235 0.138996 0.164954 0.100804 0.219516 -0.037630 0.312992 -0.129088 0.238753 0.00000 -1.51517835e+00 -3.21453389e-01 1.22010429e+00 2.02476188e+02 5.74703635e-01 2.01005835e+02 -9.84240755e+00 6.95542448e+00 1.48027440e+02 -5.4657 -0.0023 -0.0019 0.0010 3.3781 6.2807 25.9515 28.5722 33.5559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7299 28.3544 33.4915 42.2196 45.9154 66.9402 89.7682 90.6973 102.0942 114.3913 120.8977 124.9729 143.0563 166.3258 190.4723 206.0549 224.7050 257.6691 274.3127 279.5611 303.7312 320.1649 347.8166 369.4658 403.3736 430.9211 436.8320 447.5589 458.1674 534.3965 539.8017 581.7196 604.1645 623.2798 633.2889 674.9479 708.5113 726.3486 739.7495 758.6067 767.0478 791.9051 803.4607 827.8503 851.1312 871.0867 892.0720 907.2512 920.9200 954.2121 973.9444 978.4292 987.2001 1012.8242 1043.6323 1058.7209 1069.4110 1072.3744 1098.9595 1113.3280 1115.3316 1120.9297 1136.1977 1140.9297 1152.3638 1163.8149 1182.7486 1191.9119 1213.4350 1217.5579 1226.9106 1232.3632 1259.1849 1280.4079 1292.7271 1295.8559 1300.9159 1310.4475 1329.2678 1335.3605 1337.7498 1341.4284 1344.7184 1348.6638 1355.9631 1359.7072 1412.6329 1421.8124 1435.8871 1453.0616 1458.9292 1460.1926 1462.1305 1468.0516 1469.9009 1481.5427 1620.1867 1633.8998 1652.1996 1686.9803 2956.5608 2971.3107 2977.2973 2979.6362 2981.9832 2989.8967 2990.5883 3010.6573 3019.3673 3028.8604 3040.1653 3041.0862 3042.8275 3047.9655 3054.1653 3067.6422 3097.4930 3107.8835 3116.3321 3157.4208 6.1817 6.8247 9.8720 6.2339 4.6280 4.1544 2.3400 1.8711 2.4275 5.5255 3.7596 4.6978 5.3566 4.6934 4.5645 4.3598 3.2313 4.1779 2.7610 4.6061 3.8281 2.4541 3.5403 4.5880 5.1160 4.0297 3.7912 2.3628 3.0325 4.2488 3.0045 5.8364 4.2359 3.4063 4.7288 4.9689 4.1164 4.7739 4.1208 3.5214 2.4342 3.0450 2.2490 2.4553 2.9368 2.5240 2.2506 2.1885 1.9995 3.0372 3.0477 2.2801 3.1495 2.6651 2.4467 2.0138 1.7212 2.0471 2.2586 2.5512 1.3356 1.1688 2.8094 1.3562 1.4745 2.3529 1.3861 1.9855 1.5542 1.3511 1.8629 1.5035 1.3837 1.3495 1.4263 1.3907 1.2615 1.6841 2.2052 1.4058 2.2157 1.4099 1.5163 1.4574 1.3654 1.4937 1.0853 1.1879 1.0842 1.0498 1.0866 1.0847 1.0508 1.0841 1.0868 1.0857 11.8035 10.4138 9.0277 11.8601 1.0799 1.0644 1.0617 1.0802 1.0620 1.0638 1.0634 1.0292 1.0582 1.0905 1.0680 1.0964 1.0979 1.0918 1.1028 1.0974 1.1056 1.1024 1.1050 1.1054 0.0024 0.0032 0.0065 0.0065 0.0057 0.0110 0.0111 0.0091 0.0149 0.0426 0.0324 0.0432 0.0646 0.0765 0.0976 0.1091 0.0961 0.1634 0.1224 0.2121 0.2081 0.1482 0.2523 0.3690 0.4905 0.4409 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