Gaussian 09 GINC-KIMIK2065 CBGUSER 000283955 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,19,18,17,16,15,12,14,20,9,8,7,10,5,11,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:31OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s8;s5;s2s7s9;s7;s1s3s10;s10;s8;s9;s12s14;s15;s16s18;s2s4;s20;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12682.inp" -scrdir="/scratch/" chk=000283955.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283955 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 12 12 14 14 15 15 16 16 17 18 18 19 20 21 21 21 6 13 11 20 13 20 6 7 10 8 11 12 9 15 11 16 13 14 17 22 17 23 18 24 19 25 26 19 27 28 21 29 30 31 1.3943 1.4748 1.3986 1.399 1.1898 1.2004 1.4073 1.4062 1.4376 1.3982 1.4093 1.4446 1.442 1.4376 1.4196 1.4421 1.4834 1.3619 1.3715 1.0914 1.4458 1.0897 1.3638 1.092 1.3641 1.0914 1.0916 1.4369 1.0894 1.0899 1.4865 1.1034 1.1022 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 7 1 1 5 5 5 11 6 6 9 8 8 11 5 5 13 2 2 7 7 7 17 1 1 3 10 10 17 8 8 18 9 9 19 12 12 14 15 15 19 16 16 18 2 2 4 20 20 20 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 20 7 10 10 5 8 8 11 12 12 9 15 15 11 16 16 13 14 14 7 9 9 17 22 22 3 10 10 17 23 23 18 24 24 19 25 25 14 26 26 19 27 27 18 28 28 4 21 21 29 30 31 30 31 31 107.5516 121.4702 124.9214 110.2188 124.8598 109.9334 129.2432 120.8234 114.1353 114.4908 131.3738 116.1792 123.9632 119.8574 121.0435 117.6455 121.3098 105.1759 119.002 135.822 122.0439 114.8613 122.8935 120.768 118.1282 121.0965 115.9898 107.1202 136.8899 117.7004 122.8855 119.4139 120.2567 117.5169 122.2264 120.9671 117.3889 121.6435 123.1779 119.9144 116.9064 120.3953 121.2528 118.3519 120.8774 121.0274 118.0952 122.5609 106.8753 130.5582 112.7113 110.9043 110.6457 107.8018 107.4615 107.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 20 20 11 11 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 12 12 5 5 11 11 6 6 15 15 6 6 9 9 8 8 16 16 8 8 11 11 5 5 14 14 5 5 13 13 7 7 22 22 10 10 23 23 8 8 24 24 9 9 25 25 15 15 27 27 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 6 6 13 13 11 11 20 20 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 5 8 3 10 7 9 4 21 1 8 1 8 11 12 11 12 13 14 13 14 9 15 9 15 2 9 2 9 17 22 17 22 11 16 11 16 18 24 18 24 2 7 2 7 19 25 19 25 1 3 1 3 17 23 17 23 14 26 14 26 12 26 12 26 19 27 19 27 18 28 18 28 16 28 16 28 29 30 31 29 30 31 0.0622 -179.9613 -179.9441 -0.0383 -61.1251 123.8929 5.196 -175.5852 179.963 -0.0158 -0.0635 179.9577 -0.3317 179.6111 179.6986 -0.3587 0.0369 -179.8388 -179.9896 0.1347 -179.9434 0.2046 0.0309 -179.821 -173.8888 0.6878 6.1806 -179.2428 0.3752 -178.6478 -179.6944 1.2826 0.3183 179.9136 -179.8233 -0.228 179.8815 -0.1055 0.0347 -179.9522 174.217 -0.7173 -5.3634 179.7023 0.3059 -179.4242 179.9001 0.17 0.001 179.8771 179.8449 -0.2789 0.0861 179.9149 -179.7417 0.0872 -0.1888 -179.7648 178.805 -0.771 -0.0564 179.5314 -179.8914 -0.3036 0.0924 -179.9446 -179.9213 0.0417 -0.1885 179.8871 179.5301 -0.3944 -0.0166 179.91 -179.9806 -0.054 -6.6371 -127.6102 113.7148 172.4962 51.5231 -67.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9570 LenP2D= 31633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.54D-05 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 138 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00535 0.01276 0.01561 0.01628 0.01693 0.01734 0.01757 0.01796 0.01839 0.01885 0.01904 0.01915 0.01948 0.01969 0.02016 0.02076 0.02088 0.02095 0.02120 0.02185 0.02304 0.02323 0.02678 0.04388 0.04454 0.05949 0.07474 0.11507 0.14088 0.15559 0.15824 0.15999 0.16001 0.16010 0.16022 0.16075 0.16299 0.17831 0.19901 0.22007 0.22128 0.22499 0.23451 0.24272 0.24538 0.24794 0.24934 0.25007 0.25143 0.26041 0.26538 0.27543 0.30486 0.31821 0.32866 0.33018 0.33461 0.33689 0.34578 0.34624 0.34654 0.34669 0.34827 0.34870 0.34935 0.35126 0.36039 0.37024 0.37310 0.37609 0.37900 0.39078 0.39238 0.39685 0.42341 0.42428 0.43253 0.44010 0.45262 0.45908 0.48813 0.50010 0.50768 0.51455 0.74607 1.03869 RFO step: Lambda=-8.91207235D-09. 1 2 0.00053792 0.00000051 0.00000050 0.00000004 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 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 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 2.67322 2.83887 2.70078 2.70337 2.33449 2.34667 2.64422 2.69175 2.68369 2.66314 2.68629 2.71961 2.78384 2.71274 2.70193 2.72280 2.80778 2.63658 2.65671 2.06724 2.71992 2.06791 2.62832 2.06775 2.62975 2.06636 2.06944 2.71687 2.06906 2.06977 2.85444 2.08448 2.07726 2.08706 1.86034 2.09760 2.18177 1.92129 2.18012 1.92874 2.24314 2.11130 2.00773 2.00382 2.27160 2.02488 2.16511 2.09320 2.11526 2.05016 2.11777 1.86869 2.08430 2.33018 2.11143 2.04393 2.12538 2.10489 2.09573 2.08255 2.09879 1.84571 2.33868 2.04765 2.12776 2.10777 2.10017 2.06639 2.11663 2.11303 2.06600 2.10411 2.14557 2.07078 2.06683 2.09932 2.09755 2.08631 2.11048 2.09086 2.08185 2.15267 1.90103 2.22949 1.92667 1.91555 1.91750 1.92399 1.87025 1.90936 -0.00102 3.13625 -3.14014 -0.00043 -1.18785 2.02749 0.02349 -3.11614 3.14142 0.00376 0.00218 -3.13548 0.00266 -3.13079 3.14155 0.00811 -0.00238 3.13427 3.14156 -0.00497 -3.14050 0.00222 -0.00362 3.13910 -3.07341 -0.00905 0.05850 3.12287 -0.00529 -3.13977 -3.13722 0.01148 -0.00270 3.13837 3.13782 -0.00430 3.14100 0.00015 0.00058 -3.14027 3.07663 0.00942 -0.06442 -3.13163 0.00488 -3.12730 -3.13723 0.01377 0.00169 3.14102 -3.13397 0.00536 -0.00122 3.14121 3.13386 -0.00690 -0.00033 -3.13802 3.13421 -0.00348 0.00376 3.14147 -3.13865 -0.00095 0.00271 -3.14088 -3.13965 -0.00005 -0.00176 -3.14102 3.13022 -0.00904 -0.00218 3.13709 3.14139 -0.00252 -0.91620 -3.04037 1.14267 2.22746 0.10329 -1.99686 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00005 -0.00006 0.00002 -0.00002 0.00003 -0.00011 0.00013 0.00008 0.00009 -0.00010 -0.00009 -0.00039 -0.00040 -0.00004 -0.00004 0.00003 0.00003 -0.00004 -0.00005 -0.00005 -0.00008 0.00004 0.00000 -0.00002 0.00006 -0.00010 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 0.00004 0.00005 -0.00001 0.00009 -0.00004 0.00006 -0.00007 0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00006 0.00006 0.00007 0.00008 -0.00003 -0.00002 0.00003 -0.00003 0.00013 0.00008 0.00002 0.00005 -0.00008 -0.00005 -0.00003 -0.00006 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00157 -0.00158 -0.00174 -0.00156 -0.00157 -0.00174 2.67317 2.83883 2.70078 2.70325 2.33446 2.34668 2.64423 2.69173 2.68368 2.66315 2.68628 2.71962 2.78381 2.71276 2.70194 2.72282 2.80782 2.63656 2.65670 2.06724 2.71995 2.06790 2.62830 2.06775 2.62973 2.06636 2.06944 2.71689 2.06906 2.06977 2.85446 2.08450 2.07725 2.08705 1.86034 2.09767 2.18177 1.92128 2.18013 1.92876 2.24313 2.11129 2.00774 2.00383 2.27158 2.02489 2.16508 2.09321 2.11525 2.05015 2.11778 1.86867 2.08430 2.33021 2.11141 2.04395 2.12538 2.10486 2.09569 2.08261 2.09882 1.84573 2.33863 2.04765 2.12782 2.10771 2.10016 2.06636 2.11666 2.11303 2.06598 2.10413 2.14557 2.07083 2.06678 2.09932 2.09759 2.08627 2.11048 2.09089 2.08181 2.15268 1.90106 2.22944 1.92661 1.91557 1.91748 1.92402 1.87015 1.90949 -0.00094 3.13634 -3.14024 -0.00052 -1.18824 2.02709 0.02345 -3.11618 3.14145 0.00379 0.00213 -3.13552 0.00260 -3.13087 3.14159 0.00812 -0.00240 3.13433 3.14146 -0.00499 -3.14047 0.00223 -0.00359 3.13911 -3.07341 -0.00904 0.05854 3.12291 -0.00529 -3.13968 -3.13726 0.01154 -0.00277 3.13838 3.13777 -0.00427 3.14100 0.00017 0.00055 -3.14027 3.07669 0.00947 -0.06444 -3.13166 0.00487 -3.12732 -3.13717 0.01383 0.00176 3.14110 -3.13400 0.00534 -0.00120 3.14118 3.13399 -0.00682 -0.00031 -3.13797 3.13413 -0.00353 0.00374 3.14140 -3.13863 -0.00096 0.00272 -3.14085 -3.13966 -0.00004 -0.00175 -3.14102 3.13023 -0.00904 -0.00219 3.13709 3.14137 -0.00253 -0.91777 -3.04195 1.14093 2.22589 0.10171 -1.99859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.004039 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773786e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 12 12 14 14 15 15 16 16 17 18 18 19 20 21 21 21 6 13 11 20 13 20 6 7 10 8 11 12 9 15 11 16 13 14 17 22 17 23 18 24 19 25 26 19 27 28 21 29 30 31 1.4146 1.5023 1.4292 1.4306 1.2354 1.2418 1.3993 1.4244 1.4201 1.4093 1.4215 1.4392 1.4731 1.4355 1.4298 1.4408 1.4858 1.3952 1.4059 1.0939 1.4393 1.0943 1.3908 1.0942 1.3916 1.0935 1.0951 1.4377 1.0949 1.0953 1.5105 1.1031 1.0992 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 6 6 7 1 1 5 5 5 11 6 6 9 8 8 11 5 5 13 2 2 7 7 7 17 1 1 3 10 10 17 8 8 18 9 9 19 12 12 14 15 15 19 16 16 18 2 2 4 20 20 20 29 29 30 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 20 7 10 10 5 8 8 11 12 12 9 15 15 11 16 16 13 14 14 7 9 9 17 22 22 3 10 10 17 23 23 18 24 24 19 25 25 14 26 26 19 27 27 18 28 28 4 21 21 29 30 31 30 31 31 106.5897 120.1835 125.0064 110.0817 124.9118 110.5087 128.5223 120.9686 115.0347 114.8103 130.153 116.0171 124.0515 119.9313 121.1955 117.4653 121.3391 107.0681 119.4216 133.5095 120.9763 117.1085 121.7753 120.601 120.0762 119.3215 120.252 105.7517 133.9962 117.3218 121.9117 120.7665 120.3309 118.3953 121.2738 121.0679 118.3731 120.5568 122.9319 118.6471 118.4206 120.2824 120.1809 119.5367 120.9215 119.7972 119.2812 123.3387 108.9209 127.7403 110.3898 109.7532 109.8647 110.2364 107.1577 109.3984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 20 20 11 11 7 7 10 10 6 6 10 10 6 6 7 7 1 1 5 5 5 5 12 12 5 5 11 11 6 6 15 15 6 6 9 9 8 8 16 16 8 8 11 11 5 5 14 14 5 5 13 13 7 7 22 22 10 10 23 23 8 8 24 24 9 9 25 25 15 15 27 27 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 6 6 13 13 11 11 20 20 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 5 8 3 10 7 9 4 21 1 8 1 8 11 12 11 12 13 14 13 14 9 15 9 15 2 9 2 9 17 22 17 22 11 16 11 16 18 24 18 24 2 7 2 7 19 25 19 25 1 3 1 3 17 23 17 23 14 26 14 26 12 26 12 26 19 27 19 27 18 28 18 28 16 28 16 28 29 30 31 29 30 -0.0586 179.6941 -179.9169 -0.0247 -68.0589 116.1666 1.346 -178.5419 179.99 0.2156 0.1247 -179.6497 0.1522 -179.3809 179.9978 0.4648 -0.1365 179.5806 179.9981 -0.2848 -179.9374 0.1274 -0.2075 179.8573 -176.0937 -0.5185 3.3518 178.927 -0.3029 -179.8958 -179.7494 0.6577 -0.1545 179.8154 179.7836 -0.2465 179.9661 0.0085 0.0333 -179.9243 176.2778 0.5395 -3.6909 -179.4293 0.2798 -179.1812 -179.7503 0.7887 0.0966 179.9672 -179.5635 0.307 -0.07 179.9778 179.557 -0.3952 -0.0187 -179.7954 179.5772 -0.1995 0.2157 179.9928 -179.8315 -0.0544 0.155 -179.959 -179.8886 -0.0027 -0.1009 -179.9673 179.3484 -0.518 -0.125 179.742 179.9883 -0.1447 -52.4945 -174.2006 65.4701 127.6239 5.9179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:21,19,18,17,16,15,12,14,20,9,8,7,10,5,11,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:31OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s8;s5;s2s7s9;s7;s1s3s10;s10;s8;s9;s12s14;s15;s16s18;s2s4;s20;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558356 0.000000 2.264608 7.173979 0.000000 6.327740 2.281652 7.562296 0.000000 2.294001 3.675690 3.505217 4.284231 0.000000 1.394268 4.182204 3.405072 5.100502 1.407316 0.000000 3.646022 2.456382 4.855257 3.053334 1.406210 2.494736 0.000000 2.522968 3.718330 4.723132 4.979521 2.439652 1.398180 2.929111 0.000000 3.760430 2.375072 5.797317 3.890427 2.756798 2.411085 2.484845 1.442017 0.000000 2.379811 4.959324 2.488617 5.243412 1.437595 2.333590 2.520918 3.656279 4.183189 0.000000 4.164176 1.398621 5.827596 2.782925 2.363088 2.791221 1.409291 2.491200 1.419620 3.734026 0.000000 4.661415 3.110282 5.317712 3.014878 2.397650 3.740842 1.444649 4.360459 3.874206 2.830006 2.600863 0.000000 1.474770 5.985224 1.189810 6.440160 2.320290 2.314973 3.687859 3.689504 4.660548 1.483420 4.638184 4.270937 0.000000 3.733533 5.285405 3.331515 5.215574 2.412434 3.603750 2.901872 4.830897 5.085010 1.361873 4.296752 2.478217 2.636847 0.000000 3.085378 4.863277 5.335351 6.196661 3.782118 2.503456 4.365958 1.437566 2.491999 4.833184 3.797030 5.797873 4.501945 6.101262 0.000000 4.980428 2.759784 7.125961 4.423302 4.198912 3.722136 3.800677 2.467588 1.442129 5.623500 2.494564 5.093781 6.024568 6.512135 2.827017 0.000000 4.675737 4.469377 4.713308 4.186993 2.731065 4.128626 2.448467 5.082942 4.918738 2.403277 3.804202 1.371455 3.866621 1.445832 6.481433 6.248026 0.000000 4.444325 5.017667 6.698360 6.489979 4.867785 3.729421 5.162759 2.429451 2.843568 6.053373 4.263173 6.603713 5.842407 7.258592 1.363785 2.436670 7.464400 0.000000 5.243175 4.122951 7.494563 5.702025 5.034950 4.211450 4.926648 2.815176 2.442308 6.387642 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H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85917 0.95728 0.90910 0.98881 1.17281 1.24804 0.16810 0.35038 0.46553 1.13229 0.85934 0.94454 0.88682 1.13002 1.13896 1.19193 0.31713 0.29124 0.39379 1.13246 0.85916 0.98085 0.82459 1.11180 1.28723 1.00740 0.19062 0.38272 0.33672 1.13245 0.85919 0.97561 0.83654 1.19127 1.14429 1.07683 0.32208 0.37086 0.25826 1.17419 0.81366 0.74196 0.52281 0.92593 0.92620 0.81685 -0.04470 0.12118 0.25055 1.17428 0.81366 0.76339 0.34136 0.83100 0.92209 0.82962 -0.07784 0.32416 0.18791 1.17425 0.81375 0.75268 0.41124 0.92169 0.92873 0.79907 -0.30242 -0.15647 0.19911 1.17426 0.81376 0.74971 0.45378 0.90886 0.93256 0.80036 -0.38084 -0.15171 0.21905 1.17430 0.81376 0.75067 0.48105 0.92418 0.91177 0.79042 -0.19947 -0.15247 0.22122 1.17424 0.81380 0.75037 0.40852 0.90824 0.92560 0.81818 -0.14827 -0.07730 0.22697 1.17430 0.81376 0.76056 0.34193 0.80690 0.89865 0.86464 0.09308 0.09617 0.19790 1.17438 0.81392 0.75979 0.53192 0.95454 0.92195 0.73581 0.15042 0.10094 0.21725 1.17457 0.81370 0.80235 0.24494 0.85724 0.85596 0.75857 0.09224 0.19811 0.15504 1.17438 0.81398 0.75475 0.59360 0.95413 0.92770 0.73056 0.18345 0.05492 0.20595 1.17433 0.81397 0.75347 0.53840 0.96209 0.91314 0.75848 0.17537 0.11468 0.23005 1.17434 0.81397 0.75269 0.53755 0.92340 0.94764 0.76105 0.15611 0.08420 0.23714 1.17438 0.81409 0.75477 0.52048 0.91560 0.94205 0.76199 -0.04895 0.14918 0.24496 1.17438 0.81410 0.75460 0.52973 0.92204 0.94683 0.75224 -0.04967 0.15396 0.23618 1.17438 0.81410 0.75514 0.52802 0.93526 0.93335 0.75191 0.11498 -0.01188 0.23716 1.17460 0.81397 0.81267 0.20495 0.89264 0.77175 0.80338 0.07891 0.11168 0.09420 1.17413 0.81434 0.72661 0.71138 0.87805 0.94111 0.94249 0.15560 0.21503 0.22028 0.51561 0.22893 0.51439 0.21377 0.51435 0.20277 0.51492 0.21652 0.51584 0.24888 0.51803 0.24202 0.51819 0.24554 0.50451 0.22562 0.50339 0.24690 0.50213 0.24334 5.0388 -2.5149 -1.4921 5.8258 -116.6429 -103.2126 -126.2004 10.5897 -1.2527 4.5707 -1.2909 12.1394 -10.8485 10.5897 -1.2527 4.5707 147.3905 15.2821 -1.7576 20.4400 -65.5018 -5.5867 -15.7438 13.2815 -16.4921 9.0161 -4206.3422 -2817.5690 -228.5643 182.2642 38.1322 154.2619 119.5629 -1.6308 88.3630 -1059.0900 -738.2335 -644.5260 19.8083 -30.2166 12.8216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,18,17,16,15,12,14,20,9,8,7,10,5,11,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:31OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s8;s5;s2s7s9;s7;s1s3s10;s10;s8;s9;s12s14;s15;s16s18;s2s4;s20;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.654669 0.000000 2.377579 7.291743 0.000000 6.352053 2.353984 7.649246 0.000000 2.312142 3.733570 3.559144 4.372276 0.000000 1.414605 4.258317 3.501956 5.109313 1.399262 0.000000 3.682850 2.480847 4.913641 3.196690 1.424414 2.504730 0.000000 2.543701 3.807190 4.838529 4.946871 2.444049 1.409272 2.941866 0.000000 3.811932 2.439104 5.920618 3.856409 2.778243 2.444892 2.491111 1.473146 0.000000 2.382505 4.990330 2.506731 5.341052 1.420145 2.310706 2.522143 3.644920 4.188461 0.000000 4.227425 1.429191 5.932696 2.838633 2.400702 2.832223 1.421523 2.529120 1.429800 3.751442 0.000000 4.695488 3.088407 5.344578 3.274190 2.412572 3.745524 1.439154 4.368008 3.871201 2.844627 2.594276 0.000000 1.502266 6.065113 1.235361 6.509204 2.337328 2.339107 3.719773 3.724034 4.716365 1.485814 4.698680 4.297101 0.000000 3.766552 5.314756 3.306780 5.390719 2.431070 3.617368 2.921120 4.855430 5.116874 1.395216 4.330979 2.499648 2.647401 0.000000 3.095223 4.955746 5.464753 6.119412 3.783010 2.512434 4.376629 1.435521 2.518177 4.819449 3.830340 5.803411 4.533590 6.123606 0.000000 5.024262 2.831889 7.253005 4.353697 4.218899 3.751161 3.810608 2.490804 1.440844 5.626772 2.502660 5.094193 6.077002 6.543857 2.854162 0.000000 4.709186 4.486171 4.694972 4.446198 2.753785 4.142888 2.471348 5.109727 4.948182 2.421099 3.835125 1.405873 3.877021 1.439320 6.505232 6.280846 0.000000 4.482042 5.118997 6.854518 6.397612 4.894499 3.764998 5.191841 2.451877 2.873941 6.065603 4.303728 6.626731 5.901578 7.305901 1.390847 2.461656 7.512308 0.000000 5.285657 4.223157 7.641025 5.619186 5.066195 4.247991 4.957185 2.840759 2.466182 6.401928 3.774743 6.321663 6.559471 7.482872 2.453188 1.391603 7.411100 1.437707 0.000000 6.531184 1.430562 8.000681 1.241803 4.509866 5.179957 3.191101 4.830126 3.518085 5.628815 2.478905 3.390340 6.804389 5.743215 5.974059 3.811561 4.738218 6.107292 5.157659 0.000000 7.934820 2.393641 9.427757 2.473851 5.905442 6.555694 4.540624 6.085436 4.670025 7.019229 3.749839 4.580346 8.226797 7.042282 7.129486 4.623212 5.910821 7.058265 5.911387 1.510506 0.000000 5.728630 2.863529 6.434892 2.887576 3.420300 4.678236 2.201325 5.093616 4.319074 3.937857 2.907413 1.093937 5.390052 3.477638 6.514866 5.341364 2.163206 7.177325 6.666894 2.873513 3.829846 0.000000 4.360949 6.392231 3.251594 6.355750 3.439022 4.491947 4.015110 5.806775 6.176407 2.181337 5.425020 3.483066 3.000311 1.094289 7.000154 7.610374 2.209184 8.240972 8.504920 6.767850 8.041512 4.366941 0.000000 2.793900 5.928016 5.030861 6.982118 4.144248 2.752630 5.012964 2.179901 3.500737 4.915138 4.704658 6.387307 4.296154 6.291317 1.094208 3.948284 6.894715 2.170678 3.455626 6.930356 8.145955 7.206068 7.048289 0.000000 5.965153 2.453195 8.103988 4.032721 4.845856 4.623940 4.134375 3.481124 2.183833 6.264781 2.716541 5.229555 6.896047 7.016264 3.947583 1.093472 6.535841 3.456388 2.163205 3.284106 3.800551 5.249732 8.105990 5.041705 0.000000 5.753106 5.173786 5.478781 4.920143 3.848879 5.237080 3.454443 6.190630 5.945346 3.408308 4.739109 2.156828 4.803274 2.184318 7.593671 7.227996 1.095100 8.576069 8.411083 5.240835 6.255149 2.466604 2.520400 7.989269 7.385321 0.000000 5.171848 6.180397 7.495398 7.425563 5.883105 4.665826 6.266285 3.447484 3.968613 6.975826 5.398405 7.703937 6.649048 8.263344 2.159725 3.443404 8.549352 1.094898 2.194959 7.144479 8.041684 8.270675 9.157077 2.509346 4.348684 9.622540 0.000000 6.362855 4.856148 8.725699 6.230356 6.133682 5.343258 5.926660 3.935899 3.457164 7.484626 4.657025 7.243949 7.652789 8.537706 3.435745 2.156623 8.395619 2.192481 1.095276 5.689103 6.219840 7.488758 9.571727 4.351536 2.491823 9.366682 2.513168 0.000000 8.156649 2.600006 9.553903 3.212722 6.053196 6.792112 4.652041 6.400755 5.002224 7.104107 3.983572 4.533804 8.366858 7.028111 7.495830 5.034682 5.825633 7.474894 6.347955 2.158558 1.103057 3.686706 7.999116 8.498786 4.227106 6.085051 8.473994 6.677966 0.000000 8.671176 3.345232 10.045769 2.644673 6.601721 7.327084 5.238723 6.931573 5.560611 7.622411 4.598366 5.095013 8.874204 7.523967 7.990685 5.545037 6.327052 7.937310 6.803488 2.147624 1.099240 4.257354 8.467769 8.986851 4.737282 6.540529 8.909678 7.084626 1.806619 0.000000 8.219244 2.695183 9.917949 3.144367 6.369132 6.811618 5.088535 6.121469 4.659125 7.598888 4.043178 5.378866 8.693192 7.787038 6.987683 4.271725 6.756624 6.703553 5.431784 2.152932 1.104424 4.745736 8.826086 8.051133 3.297946 7.199515 7.611108 5.564514 1.776305 1.798478 0.000000 0.4146717 0.2957224 0.1791163 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9535 LenP2D= 31444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.40D-05 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -953.160766537545 -953.260117598609 -0.099351061064 -953.329301884982 -0.069184286373 -952.912125426943 0.417176458040 -953.478365344088 -0.566239917145 -953.503662873512 -0.025297529425 -953.510093085527 -0.006430212014 -953.511260301067 -0.001167215541 -953.511314107027 -0.000053805960 -953.511326459112 -0.000012352085 -953.511328562948 -0.000002103836 -953.511484985777 -0.000156422829 -953.511485300750 -0.000000314973 -953.511485240022 0.000000060729 -953.511485487226 -0.000000247205 -953.511485508558 -0.000000021331 -953.511485509392 -0.000000000834 -953.511485509570 -0.000000000178 -953.511485509575 -0.000000000005 -953.511485509589 -0.000000000015 -953.511485510 20 9.500894509408e+02 -5.356173219407e+03 1.887058791024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98241105e+00 -9.89423977e-01 -5.87050931e-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 8 8 8 8 6 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 0.008052042 0.011753119 -0.000226182 0.006078255 0.006006210 -0.014597090 -0.079682790 0.007649127 0.005203060 -0.030275300 -0.024579401 0.057894857 -0.014887750 0.008802725 0.001688195 -0.000372801 -0.015242749 -0.000763349 -0.003182910 -0.005361776 0.000740504 -0.005583811 0.012158951 0.001486147 0.007371535 -0.001769668 -0.001499571 0.021580906 0.030128405 -0.000168385 -0.000112631 0.002210310 -0.000675992 0.028110348 0.008149312 -0.003287499 0.052243498 -0.010510707 -0.003582463 -0.005974210 -0.025154677 -0.000406687 -0.021827852 -0.007820668 0.001051696 -0.000941623 -0.023650040 -0.000656553 -0.025301878 -0.006629761 0.001272856 0.018034232 0.009206911 -0.000842969 0.002558342 0.020519994 0.000570166 0.028620393 0.015322626 -0.045007800 0.020010443 -0.010053119 -0.005806499 -0.001826697 -0.003077186 -0.000276119 -0.003402573 -0.000277942 0.000234435 -0.000605591 0.001952430 0.000165411 0.001811421 0.000432481 -0.000327055 0.001109495 -0.002723668 -0.000063603 -0.000985762 0.003943486 0.000167313 0.004006197 0.000060583 -0.000253977 -0.003861610 0.000798793 0.002574768 -0.000549187 -0.001670001 0.002523612 -0.000212133 -0.000574099 0.002868774 0.079682790 0.016307563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.527723420654 -953.527738610792 -0.000015190138 -953.527738351296 0.000000259496 -953.527738664584 -0.000000313288 -953.527738673221 -0.000000008637 -953.527738682153 -0.000000008932 -953.527738682583 -0.000000000430 -953.527738682614 -0.000000000031 -953.527738682611 0.000000000003 -953.527738683 9 9.490567563249e+02 -5.319491491607e+03 1.869338184936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85914 0.95978 0.91797 0.97560 1.16389 1.24520 0.18178 0.35647 0.46707 1.13236 0.85932 0.94516 0.90703 1.11826 1.13795 1.17438 0.31936 0.31381 0.38018 1.13256 0.85909 0.98414 0.84855 1.06554 1.29012 1.01120 0.20121 0.40762 0.35282 1.13255 0.85911 0.98024 0.85710 1.17806 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0.09651 0.24067 1.17441 0.81413 0.75557 0.52784 0.90520 0.94019 0.75614 -0.04646 0.14688 0.24529 1.17441 0.81413 0.75507 0.53950 0.91261 0.94296 0.74706 -0.04158 0.14980 0.23803 1.17442 0.81412 0.75539 0.53711 0.93236 0.92224 0.74784 0.10983 -0.00312 0.23937 1.17473 0.81399 0.81359 0.24833 0.85600 0.75444 0.79924 0.09534 0.12449 0.08241 1.17416 0.81432 0.72715 0.71509 0.87259 0.92795 0.94660 0.15459 0.20082 0.21154 0.51467 0.23292 0.51155 0.21755 0.51283 0.20434 0.51403 0.22131 0.51412 0.25199 0.51519 0.24758 0.51548 0.25154 0.50245 0.24240 0.50477 0.24305 0.50186 0.24493 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 O O O O C 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 -0.259396 -0.287804 -0.152849 -0.190142 -0.181026 -0.109138 0.479996 0.468794 0.316364 0.180007 -0.075232 -0.384751 0.062577 -0.380200 -0.432815 -0.401719 -0.219188 -0.231988 -0.229566 0.237441 -0.744822 0.252405 0.270905 0.282825 0.264663 0.233897 0.237228 0.232983 0.255148 0.252183 0.253220 0.00000 2.07908335e+00 -1.00289239e+00 -7.54947113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2845 -2.5491 -1.9189 6.1730 -118.9821 -100.6011 -127.8982 10.3649 -1.3571 5.1693 -3.1550 15.2261 -12.0711 10.3649 -1.3571 5.1693 159.1595 8.6097 -5.6592 23.5940 -64.9496 -12.1311 -18.7619 11.4948 -15.8951 8.9621 -4355.9622 -2817.0962 -264.1754 191.3839 27.0274 148.5564 98.7020 -23.6221 65.5371 -1065.3394 -775.0801 -649.7618 10.6046 -22.9306 15.3630 0 -953.5277387 3.929E-9 1.02E-5 -2.3456326,11.3202152,-8.9745826,7.7060771,-1.0089711,3.8432627 C01 [X(C17H10O4)] 2.0790834 -1.0028924 -0.7549471 @ -0.000004504 -0.000009659 -0.000006943 0.000009136 -0.000027261 0.000031676 0.000034362 -0.000009452 -0.000000990 0.000007211 -0.000001824 -0.000001921 0.000002082 -0.000003332 -0.000002063 -0.000009390 0.000003587 0.000006466 -0.000003181 0.000003313 -0.000000949 0.000009448 -0.000006729 0.000005912 -0.000005503 0.000003892 -0.000006734 -0.000001217 -0.000010848 -0.000004544 -0.000008019 -0.000001230 0.000003195 -0.000002486 -0.000008097 -0.000007929 -0.000016877 0.000024410 0.000005464 -0.000005979 0.000010922 -0.000002747 0.000005396 0.000006221 -0.000000107 0.000004982 0.000010432 0.000003876 0.000008488 0.000001188 -0.000001056 -0.000009098 -0.000001393 0.000002382 0.000000997 -0.000009269 0.000001612 -0.000015672 0.000030137 -0.000037225 0.000008651 -0.000021492 0.000022599 0.000001261 0.000005307 0.000000792 0.000003026 -0.000003955 -0.000002155 -0.000000757 -0.000001995 0.000002061 -0.000002152 0.000000063 0.000000527 -0.000003140 0.000000638 -0.000000479 0.000003146 -0.000001028 0.000003384 -0.000001532 0.000002585 0.000002575 0.000001115 0.000005554 -0.000010303 -0.000000231 0.000004209 -0.000000612 -0.000009563 0.000005103 -0.000005762 268.17949999999985 AuxInfo=1/0/N:21,19,18,17,16,15,12,14,20,9,8,7,10,5,11,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:31OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s8;s5;s2s7s9;s7;s1s3s10;s10;s8;s9;s12s14;s15;s16s18;s2s4;s20;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000283955 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,19,18,17,16,15,12,14,20,9,8,7,10,5,11,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:31OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s8;s5;s2s7s9;s7;s1s3s10;s10;s8;s9;s12s14;s15;s16s18;s2s4;s20;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17815.inp" -scrdir="/scratch/" chk=000283955-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 000283955 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000120 0.000030 0.047831 0.009274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.5688181104 230 544 230 72 72 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 31 31 31 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 0 268.17949999999985 AuxInfo=1/0/N:21,19,18,17,16,15,12,14,20,9,8,7,10,5,11,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:31OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s8;s5;s2s7s9;s7;s1s3s10;s10;s8;s9;s12s14;s15;s16s18;s2s4;s20;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.654669 0.000000 2.377579 7.291743 0.000000 6.352053 2.353984 7.649246 0.000000 2.312142 3.733569 3.559144 4.372275 0.000000 1.414605 4.258317 3.501956 5.109313 1.399261 0.000000 3.682850 2.480847 4.913641 3.196690 1.424414 2.504730 0.000000 2.543701 3.807189 4.838529 4.946870 2.444048 1.409272 2.941866 0.000000 3.811931 2.439104 5.920618 3.856409 2.778242 2.444892 2.491111 1.473146 0.000000 2.382505 4.990330 2.506731 5.341052 1.420145 2.310705 2.522144 3.644919 4.188460 0.000000 4.227425 1.429191 5.932696 2.838634 2.400701 2.832223 1.421522 2.529120 1.429800 3.751441 0.000000 4.695489 3.088407 5.344578 3.274190 2.412572 3.745524 1.439155 4.368008 3.871201 2.844627 2.594276 0.000000 1.502267 6.065113 1.235361 6.509204 2.337328 2.339107 3.719773 3.724034 4.716365 1.485814 4.698680 4.297101 0.000000 3.766552 5.314756 3.306780 5.390719 2.431071 3.617367 2.921120 4.855430 5.116874 1.395217 4.330979 2.499648 2.647401 0.000000 3.095223 4.955746 5.464754 6.119413 3.783010 2.512435 4.376629 1.435522 2.518178 4.819449 3.830340 5.803411 4.533590 6.123606 0.000000 5.024262 2.831888 7.253005 4.353697 4.218899 3.751162 3.810607 2.490804 1.440844 5.626771 2.502660 5.094193 6.077002 6.543857 2.854162 0.000000 4.709186 4.486170 4.694972 4.446198 2.753785 4.142887 2.471348 5.109726 4.948181 2.421098 3.835124 1.405872 3.877020 1.439320 6.505231 6.280845 0.000000 4.482042 5.118996 6.854519 6.397611 4.894499 3.764998 5.191841 2.451878 2.873941 6.065603 4.303728 6.626731 5.901579 7.305901 1.390847 2.461656 7.512308 0.000000 5.285657 4.223158 7.641026 5.619187 5.066196 4.247992 4.957185 2.840760 2.466183 6.401929 3.774743 6.321663 6.559472 7.482873 2.453189 1.391603 7.411100 1.437707 0.000000 6.531184 1.430562 8.000681 1.241803 4.509866 5.179957 3.191100 4.830126 3.518085 5.628815 2.478906 3.390340 6.804390 5.743215 5.974060 3.811562 4.738218 6.107292 5.157660 0.000000 7.934820 2.393641 9.427758 2.473851 5.905442 6.555694 4.540624 6.085436 4.670025 7.019230 3.749839 4.580346 8.226798 7.042283 7.129486 4.623212 5.910821 7.058265 5.911387 1.510506 0.000000 5.728631 2.863528 6.434893 2.887575 3.420300 4.678235 2.201326 5.093616 4.319074 3.937857 2.907413 1.093938 5.390052 3.477638 6.514866 5.341363 2.163207 7.177325 6.666894 2.873513 3.829846 0.000000 4.360949 6.392231 3.251594 6.355749 3.439022 4.491946 4.015110 5.806774 6.176406 2.181337 5.425019 3.483065 3.000310 1.094289 7.000154 7.610374 2.209185 8.240972 8.504921 6.767850 8.041512 4.366941 0.000000 2.793900 5.928016 5.030861 6.982117 4.144248 2.752630 5.012964 2.179901 3.500737 4.915138 4.704657 6.387306 4.296155 6.291317 1.094208 3.948284 6.894714 2.170678 3.455626 6.930356 8.145954 7.206068 7.048289 0.000000 5.965153 2.453195 8.103989 4.032722 4.845856 4.623941 4.134375 3.481124 2.183833 6.264781 2.716541 5.229556 6.896048 7.016265 3.947583 1.093472 6.535840 3.456388 2.163205 3.284107 3.800551 5.249732 8.105990 5.041705 0.000000 5.753106 5.173785 5.478781 4.920142 3.848879 5.237080 3.454443 6.190629 5.945345 3.408308 4.739109 2.156827 4.803274 2.184318 7.593671 7.227995 1.095101 8.576069 8.411083 5.240834 6.255148 2.466604 2.520400 7.989269 7.385320 0.000000 5.171847 6.180397 7.495398 7.425563 5.883104 4.665826 6.266285 3.447484 3.968613 6.975826 5.398405 7.703937 6.649049 8.263344 2.159724 3.443404 8.549351 1.094898 2.194959 7.144479 8.041684 8.270675 9.157076 2.509346 4.348684 9.622540 0.000000 6.362855 4.856148 8.725699 6.230356 6.133682 5.343258 5.926659 3.935899 3.457165 7.484626 4.657026 7.243949 7.652790 8.537706 3.435744 2.156624 8.395618 2.192481 1.095275 5.689104 6.219841 7.488758 9.571727 4.351535 2.491823 9.366682 2.513167 0.000000 8.156648 2.600006 9.553902 3.212722 6.053195 6.792112 4.652040 6.400754 5.002224 7.104107 3.983572 4.533804 8.366858 7.028111 7.495830 5.034681 5.825633 7.474893 6.347955 2.158558 1.103058 3.686705 7.999116 8.498785 4.227106 6.085051 8.473993 6.677967 0.000000 8.671176 3.345232 10.045769 2.644673 6.601721 7.327084 5.238723 6.931573 5.560611 7.622411 4.598366 5.095014 8.874204 7.523968 7.990685 5.545036 6.327052 7.937310 6.803488 2.147624 1.099240 4.257354 8.467769 8.986850 4.737282 6.540529 8.909678 7.084626 1.806620 0.000000 8.219244 2.695184 9.917950 3.144367 6.369132 6.811618 5.088536 6.121469 4.659125 7.598888 4.043178 5.378867 8.693193 7.787039 6.987683 4.271725 6.756624 6.703552 5.431784 2.152933 1.104424 4.745736 8.826087 8.051133 3.297947 7.199515 7.611108 5.564515 1.776305 1.798479 0.000000 C17H10O4 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 0 268.17949999999985 AuxInfo=1/0/N:21,19,18,17,16,15,12,14,20,9,8,7,10,5,11,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:31OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s8;s5;s2s7s9;s7;s1s3s10;s10;s8;s9;s12s14;s15;s16s18;s2s4;s20;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146717 0.2957224 0.1791163 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= 10731 NPrTT= 56416 LenC2= 9535 LenP2D= 31444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.40D-05 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -953.178863612207 -953.260852630891 -0.081989018684 -953.289196624965 -0.028343994074 -952.907517097465 0.381679527500 -953.503021608683 -0.595504511218 -953.510821647252 -0.007800038568 -953.525198270061 -0.014376622809 -953.527641035420 -0.002442765359 -953.527732058483 -0.000091023063 -953.527752919270 -0.000020860787 -953.527757420472 -0.000004501201 -953.527754169042 0.000003251430 -953.527754232865 -0.000000063824 -953.527754443973 -0.000000211108 -953.527754633089 -0.000000189116 -953.527754703005 -0.000000069916 -953.527754705810 -0.000000002805 -953.527754705940 -0.000000000130 -953.527754705995 -0.000000000055 -953.527754706066 -0.000000000071 -953.527754706 20 9.490566103657e+02 -5.319491268807e+03 1.869338085625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035339. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 1.53D+03 3.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 5.76D+02 3.41D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 3.12D+00 2.13D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 2.22D-03 3.28D-03. 83 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 7.21D-07 7.35D-05. 21 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 5.51D-11 7.45D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 1.45D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.963 27.699 283.784 -10.160 5.802 88.376 705.438 44.157 644.476 -51.881 16.755 162.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2509.700S 2018-03-26T22:19:20.000+02:00 -18.83013 -18.82225 -18.78571 -18.78282 -10.05488 -10.04324 -9.98775 -9.97982 -9.94845 -9.94667 -9.94648 -9.94629 -9.94597 -9.94307 -9.93799 -9.93187 -9.92736 -9.92464 -9.92396 -9.92347 -9.92293 -1.03074 -1.01765 -0.96575 -0.96210 -0.82858 -0.80199 -0.75557 -0.73761 -0.72204 -0.70439 -0.69950 -0.66088 -0.62893 -0.60098 -0.58583 -0.57621 -0.54586 -0.53313 -0.50146 -0.49546 -0.46585 -0.45852 -0.44823 -0.44532 -0.43693 -0.42724 -0.42478 -0.42070 -0.41357 -0.39851 -0.39466 -0.38944 -0.38204 -0.37565 -0.35818 -0.35742 -0.35275 -0.34838 -0.34369 -0.33708 -0.32455 -0.32211 -0.31424 -0.29570 -0.27957 -0.26333 -0.25742 -0.24992 -0.24875 -0.24439 -0.19199 -0.13147 -0.07666 -0.06897 -0.06494 -0.02870 -0.00606 0.01465 0.04311 0.04798 0.08271 0.08588 0.08872 0.09665 0.10059 0.10909 0.11397 0.11908 0.12577 0.13290 0.13701 0.14158 0.15264 0.15731 0.16511 0.17827 0.19200 0.19289 0.20352 0.20508 0.21363 0.22101 0.22783 0.23069 0.23318 0.23969 0.24281 0.24945 0.25459 0.25560 0.26107 0.26734 0.28562 0.29176 0.29630 0.30105 0.30225 0.31571 0.32262 0.33028 0.33531 0.34180 0.35097 0.35525 0.35938 0.36244 0.36507 0.37274 0.37522 0.37876 0.38608 0.39213 0.39696 0.39987 0.40465 0.41889 0.42938 0.43850 0.44162 0.46213 0.46386 0.46772 0.48191 0.48675 0.49508 0.49865 0.52113 0.52692 0.54208 0.54715 0.55259 0.56063 0.59025 0.59747 0.60604 0.61929 0.62724 0.63214 0.65583 0.66475 0.67254 0.70412 0.71384 0.72451 0.75242 0.75722 0.77088 0.80088 0.81041 0.81712 0.82388 0.83715 0.85137 0.86680 0.87404 0.90056 0.90799 0.93217 0.93969 0.94814 0.96697 0.98272 0.98699 0.99260 1.00495 1.02079 1.04830 1.06585 1.07246 1.08607 1.13489 1.14903 1.15092 1.16220 1.17579 1.19110 1.23239 1.23858 1.26062 1.27094 1.28647 1.30513 1.43287 1.46843 1.65194 1.68704 1.72711 1.77724 22.22295 22.35222 22.44005 22.48062 22.48567 22.55292 22.56693 22.57800 22.58939 22.59875 22.65130 22.68633 22.68893 22.73892 22.76213 22.76765 22.81543 41.50841 41.51364 41.53061 41.54208 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 O O O O C 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 -0.259391 -0.287848 -0.152871 -0.190159 -0.181007 -0.109197 0.479973 0.468789 0.316339 0.179944 -0.075173 -0.384729 0.062623 -0.380239 -0.432884 -0.401820 -0.219150 -0.231947 -0.229520 0.237529 -0.744807 0.252404 0.270923 0.282870 0.264753 0.233877 0.237234 0.232984 0.255134 0.252179 0.253190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.259391 -0.287848 -0.152871 -0.190159 -0.181007 -0.109197 0.479973 0.468789 0.316339 0.179944 -0.075173 -0.132325 0.062623 -0.109317 -0.150014 -0.137068 0.014726 0.005287 0.003464 0.237529 0.015696 0.00000 2.23685930e+00 -5.17789566e-01 -7.91725595e-01 2.82963404e+02 2.76992814e+01 2.83784486e+02 -1.01598065e+01 5.80195809e+00 8.83760533e+01 -4.3499 -0.5157 -0.0006 0.0004 0.0006 3.8842 27.8977 38.7939 57.2421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8409 38.7763 57.2369 74.4770 84.4861 108.4979 154.3584 190.2839 206.3367 227.6071 238.0835 270.4136 282.8041 313.5581 392.0865 395.4765 403.7989 413.0685 482.8131 493.8443 498.1419 539.3645 551.7266 568.2857 595.8673 619.4475 630.0251 633.0194 657.0331 669.8651 699.3134 730.5711 736.7467 769.8341 784.9712 797.2218 828.1119 841.1604 847.0697 896.5193 934.1453 947.1934 957.0650 976.7307 983.8321 990.3681 999.5617 1020.0091 1035.0481 1038.6413 1062.7740 1078.6116 1146.1770 1164.3604 1172.8811 1186.1519 1222.2941 1266.1570 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0.6875 0.6325 0.5990 0.3933 0.5246 0.7211 0.5639 0.9170 0.7685 1.2107 0.9580 1.0771 1.6385 1.8849 1.8749 1.6564 1.5467 2.6990 1.0075 1.0108 0.7457 0.6940 2.1134 1.0513 3.2946 1.0160 0.7525 4.0133 3.6206 0.7726 1.1949 0.7959 0.7884 1.3758 1.4301 1.1091 2.3334 3.7298 1.7100 1.7680 0.9731 1.0140 1.6196 1.5651 2.7039 5.9151 4.4221 2.1965 1.4004 5.4586 3.7954 1.3102 1.3067 4.1147 7.5532 4.4561 10.0798 11.0046 11.7245 12.2022 14.1485 17.2908 22.7453 5.5327 6.1976 6.2944 6.3347 6.4192 6.3716 6.4425 6.4699 6.5284 6.5276 2.9091 0.1520 0.5425 0.7854 3.0911 2.9851 1.0246 1.8494 0.1718 0.0294 0.0293 2.0080 0.9556 5.0716 0.3043 0.1614 0.8007 5.0167 0.3316 10.6794 1.8976 10.5771 4.9497 10.8866 6.0254 13.9340 5.9269 3.7202 10.5945 40.1570 8.4758 67.6763 12.3508 89.6886 42.2654 19.5528 55.5863 13.3475 91.3196 0.2188 1.8582 6.1770 56.4959 4.7169 114.3619 0.3293 0.1141 8.4541 15.2428 7.0747 68.7937 91.8059 308.4123 134.5973 20.6404 13.1355 11.9487 7.1831 3.8305 71.3191 117.8185 3.3834 48.1668 31.9640 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