Gaussian 09 GINC-KIMIK2062 CBGUSER 000145887 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.12019999999984 0 1 AuxInfo=1/0/N:17,18,12,16,14,10,15,13,9,11,19,8,5,2,4,1,3,6,7/E:(1,2)/CRV:11.3,19.1/rA:42OOOOOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8;s13;s4s11;s5s15;s14;s14;s6s7s13;s9;s10;s11;s12;s12;s13;s14;s15;s8;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31323.inp" -scrdir="/scratch/" chk=000145887.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145887 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 9 37 10 38 11 39 15 40 16 41 19 42 19 12 13 28 10 11 20 12 21 15 22 23 24 14 19 25 17 18 26 16 27 29 30 31 32 33 34 35 36 1.4265 0.9721 1.4258 0.9726 1.4266 0.9719 1.4261 0.9724 1.4184 0.9724 1.3614 0.9809 1.2229 1.4615 1.4548 1.0196 1.5449 1.5476 1.0951 1.5361 1.0948 1.5443 1.0959 1.0967 1.0969 1.5482 1.5214 1.099 1.533 1.5324 1.1 1.529 1.0951 1.0927 1.0941 1.0946 1.0952 1.0952 1.0952 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 15 16 19 12 12 13 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 15 8 8 8 10 10 23 8 8 8 14 14 19 13 13 13 17 17 18 4 4 4 11 11 16 5 5 5 15 15 29 14 14 14 31 31 32 14 14 14 34 34 35 6 6 7 1 2 3 4 5 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 37 38 39 40 41 42 13 28 28 10 11 20 11 20 20 9 12 21 12 21 21 9 15 22 15 22 22 10 23 24 23 24 24 14 19 25 19 25 25 17 18 26 18 26 26 11 16 27 16 27 27 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 13 13 107.8974 107.7427 108.265 107.5848 107.5726 111.7934 110.779 110.2343 110.3985 109.0172 108.9566 105.4408 113.5874 110.8142 108.6919 109.1501 108.7572 107.3897 111.8396 110.6321 108.9523 110.0766 108.3523 105.1531 113.0848 110.1276 109.7299 110.677 112.4125 111.1505 106.1692 110.4644 105.7573 110.8588 106.5434 108.706 115.6679 106.6988 108.1906 114.9272 111.5767 107.3253 110.2346 106.3973 105.7895 109.1717 108.5278 105.765 113.4749 110.4427 109.1538 110.2183 107.4483 106.6069 112.4694 111.1406 108.7181 111.3593 110.8278 110.8848 108.1193 107.449 108.0561 110.9422 110.8436 111.4468 107.9781 108.1475 107.3276 122.324 111.8367 125.8363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 13 13 13 28 28 28 12 12 12 28 28 28 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 2 2 2 9 9 9 21 21 21 3 3 3 9 9 9 22 22 22 8 8 8 19 19 19 25 25 25 8 8 14 14 25 25 13 13 13 18 18 18 26 26 26 13 13 13 17 17 17 26 26 26 4 4 4 11 11 11 27 27 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 11 11 11 15 15 15 16 16 16 19 19 12 12 12 12 12 12 13 13 13 13 13 13 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 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 10 11 20 9 12 21 9 15 22 11 16 27 15 29 30 7 13 10 23 24 10 23 24 14 19 25 14 19 25 2 12 21 2 12 21 2 12 21 3 15 22 3 15 22 3 15 22 8 23 24 8 23 24 8 23 24 4 16 27 4 16 27 4 16 27 17 18 26 17 18 26 17 18 26 6 7 6 7 6 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 29 30 5 29 30 5 29 30 -75.186 160.3489 43.8348 58.5681 -63.6956 178.5437 -49.3259 74.8042 -167.9166 57.5497 -178.3038 -61.2917 60.2256 -62.6412 -179.05 0.2611 179.6665 177.8444 59.3142 -59.0146 55.3524 -63.1779 178.4933 173.2209 -60.1427 56.2422 -64.3826 62.2537 178.6386 -63.048 57.3423 178.995 58.6486 179.0389 -59.3084 -178.6614 -58.2711 63.3816 -56.4382 -177.7829 59.0523 -178.1684 60.4868 -62.678 57.9799 -63.3648 173.4704 -178.7193 -56.4611 57.7434 60.6614 -177.0805 -62.8759 -61.9538 60.3043 174.5089 57.7369 -63.4462 173.6225 -179.9501 58.8667 -64.0646 -56.5656 -177.7487 59.3199 -56.2749 177.289 61.8291 -177.6872 55.8767 -59.5832 61.9299 -64.5063 -179.9661 117.2207 -63.3991 -119.0783 60.3019 0.4919 179.8721 59.9722 -60.4291 179.5649 -172.9059 66.6928 -53.3132 -58.6528 -179.0541 60.9399 61.9014 -178.1424 -58.6723 -67.0608 52.8954 172.3655 178.3004 -61.7434 57.7267 59.9883 179.863 -57.9786 -178.468 -58.5932 63.5652 -54.8299 65.0449 -172.7967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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= 12880 NPrTT= 64729 LenC2= 11284 LenP2D= 35436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.58D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00227 0.00316 0.00330 0.00371 0.00385 0.00504 0.00513 0.00719 0.00787 0.01157 0.01348 0.01396 0.01571 0.01608 0.02196 0.03194 0.03462 0.03504 0.03786 0.03966 0.04054 0.04380 0.04741 0.04790 0.04893 0.05142 0.05247 0.05296 0.05305 0.05388 0.05504 0.05548 0.05644 0.05668 0.05849 0.05931 0.05949 0.06509 0.06833 0.07285 0.07997 0.08018 0.08552 0.08918 0.09729 0.11452 0.11585 0.13310 0.13705 0.14941 0.15739 0.15843 0.15921 0.15992 0.16009 0.16100 0.16108 0.16321 0.16551 0.17054 0.17380 0.17518 0.17936 0.18922 0.18979 0.19753 0.20083 0.20794 0.21437 0.22248 0.23039 0.23275 0.24200 0.25356 0.25764 0.26300 0.28053 0.28614 0.29218 0.29677 0.29937 0.31432 0.31632 0.32655 0.33310 0.33676 0.33782 0.33848 0.33920 0.34054 0.34161 0.34184 0.34217 0.34235 0.34250 0.34262 0.34349 0.34379 0.34550 0.34754 0.34956 0.36063 0.36972 0.38646 0.40204 0.41272 0.43224 0.43475 0.44472 0.45663 0.49603 0.51282 0.51866 0.52313 0.52799 0.53089 0.55723 0.92340 1.01216 RFO step: Lambda=-3.48699418D-09. 1 2 0.00029085 0.00000005 0.00000004 0.00000001 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 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 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 2.79886 1.97895 2.78203 1.88668 2.78806 1.88025 2.79678 1.88507 2.76355 1.88362 2.63184 1.88405 2.36859 2.86206 2.82868 1.95328 2.92847 2.90668 2.09744 2.92535 2.08912 2.91084 2.09736 2.09042 2.09201 2.96426 2.90200 2.08437 2.92404 2.92557 2.09880 2.92076 2.08606 2.08824 2.09927 2.08382 2.09159 2.08824 2.08837 2.08751 2.08794 1.80446 1.84511 1.85382 1.84553 1.83882 1.92012 1.98725 1.91510 1.87778 1.86866 1.83307 1.91293 2.01061 1.91681 1.91787 1.91044 1.92796 1.85289 1.93126 1.94168 1.89821 1.88981 1.83947 1.90766 2.02771 1.89863 1.89760 1.94327 1.89656 1.93758 1.91024 1.89757 1.87734 1.93528 1.89475 1.89322 1.92979 1.91530 1.89459 1.92862 1.96485 1.86049 1.91972 1.90328 1.88460 1.88982 1.87977 1.83152 2.00969 1.92999 1.91365 1.90679 1.84531 1.94467 1.94757 1.91235 1.90672 1.97226 1.92479 1.92019 1.88783 1.87775 1.87798 1.94149 1.91135 1.96083 1.88488 1.88663 1.87597 2.14145 1.96365 2.17808 -0.78546 -2.93095 1.29276 0.51577 -1.61495 2.61319 0.73921 2.91999 -1.32652 -0.65413 1.52951 -2.71567 -0.71471 -2.81284 1.40075 -0.04313 3.10144 -1.75785 2.42016 0.35895 2.41978 0.31460 -1.74660 2.91764 -1.24229 0.81332 -1.23920 0.88406 2.93966 -0.93657 1.19218 -2.97881 1.09452 -3.05992 -0.94772 -3.01228 -0.88354 1.22866 -0.89560 -2.96010 1.17587 -2.94682 1.27186 -0.87536 1.16053 -0.90397 -3.05119 1.13108 -3.05500 -1.00891 -0.98735 1.10976 -3.12734 -3.12512 -1.02801 1.01807 0.85320 -1.25142 2.85085 2.94510 0.84049 -1.34042 -1.19033 2.98824 0.80733 -1.32133 2.80776 0.74452 2.85928 0.70518 -1.35806 0.76985 -1.38425 2.83570 2.47527 -0.66327 -1.68130 1.46334 0.42054 -2.71800 0.94018 -1.17507 3.03924 3.12019 1.00494 -1.06394 -1.09936 3.06857 0.99969 0.98902 3.07119 -1.12873 -1.17003 0.91215 2.99541 3.03803 -1.16298 0.92028 0.87801 2.91219 -1.25697 2.98812 -1.26089 0.85314 -1.10568 0.92851 3.04253 0.00000 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-0.00007 -0.00005 -0.00005 -0.00003 -0.00006 -0.00004 0.00033 0.00031 0.00032 0.00027 0.00025 0.00027 0.00029 0.00027 0.00028 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00006 0.00004 0.00004 0.00007 0.00005 0.00005 0.00008 0.00007 2.79884 1.97894 2.78205 1.88669 2.78810 1.88024 2.79680 1.88507 2.76354 1.88362 2.63181 1.88405 2.36860 2.86208 2.82869 1.95328 2.92846 2.90667 2.09744 2.92534 2.08912 2.91083 2.09736 2.09042 2.09201 2.96423 2.90202 2.08438 2.92402 2.92559 2.09880 2.92076 2.08606 2.08824 2.09927 2.08382 2.09160 2.08825 2.08838 2.08750 2.08794 1.80448 1.84512 1.85381 1.84554 1.83884 1.92013 1.98722 1.91508 1.87774 1.86868 1.83307 1.91294 2.01060 1.91679 1.91787 1.91042 1.92795 1.85288 1.93123 1.94170 1.89825 1.88979 1.83946 1.90765 2.02770 1.89865 1.89762 1.94324 1.89653 1.93759 1.91024 1.89762 1.87735 1.93532 1.89472 1.89322 1.92978 1.91530 1.89459 1.92863 1.96479 1.86053 1.91973 1.90327 1.88461 1.88984 1.87974 1.83151 2.00970 1.92999 1.91366 1.90678 1.84534 1.94467 1.94756 1.91234 1.90672 1.97225 1.92481 1.92017 1.88784 1.87775 1.87797 1.94149 1.91136 1.96082 1.88488 1.88662 1.87598 2.14144 1.96369 2.17805 -0.78533 -2.93081 1.29289 0.51573 -1.61494 2.61317 0.73916 2.91992 -1.32657 -0.65418 1.52947 -2.71572 -0.71472 -2.81285 1.40072 -0.04313 3.10146 -1.75783 2.42023 0.35902 2.41987 0.31474 -1.74646 2.91759 -1.24235 0.81324 -1.23932 0.88393 2.93951 -0.93656 1.19214 -2.97881 1.09453 -3.05996 -0.94771 -3.01230 -0.88360 1.22865 -0.89555 -2.96002 1.17590 -2.94679 1.27192 -0.87535 1.16060 -0.90388 -3.05114 1.13091 -3.05521 -1.00910 -0.98747 1.10959 -3.12748 -3.12528 -1.02822 1.01790 0.85327 -1.25133 2.85093 2.94514 0.84054 -1.34038 -1.19024 2.98834 0.80742 -1.32100 2.80810 0.74486 2.85962 0.70554 -1.35770 0.77021 -1.38387 2.83607 2.47519 -0.66333 -1.68135 1.46331 0.42048 -2.71805 0.94051 -1.17476 3.03956 3.12046 1.00519 -1.06368 -1.09907 3.06884 0.99997 0.98899 3.07117 -1.12874 -1.17004 0.91214 2.99541 3.03801 -1.16299 0.92029 0.87804 2.91225 -1.25692 2.98816 -1.26082 0.85319 -1.10562 0.92859 3.04260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001450 0.000291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.367281e-09 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 9 37 10 38 11 39 15 40 16 41 19 42 19 12 13 28 10 11 20 12 21 15 22 23 24 14 19 25 17 18 26 16 27 29 30 31 32 33 34 35 36 1.4811 1.0472 1.4722 0.9984 1.4754 0.995 1.48 0.9975 1.4624 0.9968 1.3927 0.997 1.2534 1.5145 1.4969 1.0336 1.5497 1.5381 1.1099 1.548 1.1055 1.5404 1.1099 1.1062 1.107 1.5686 1.5357 1.103 1.5473 1.5481 1.1106 1.5456 1.1039 1.105 1.1109 1.1027 1.1068 1.1051 1.1051 1.1047 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 15 16 19 12 12 13 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 15 8 8 8 10 10 23 8 8 8 14 14 19 13 13 13 17 17 18 4 4 4 11 11 16 5 5 5 15 15 29 14 14 14 31 31 32 14 14 14 34 34 35 6 6 7 1 2 3 4 5 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 37 38 39 40 41 42 13 28 28 10 11 20 11 20 20 9 12 21 12 21 21 9 15 22 15 22 22 10 23 24 23 24 24 14 19 25 19 25 25 17 18 26 18 26 26 11 16 27 16 27 27 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 13 13 103.3878 105.7168 106.2158 105.7413 105.3569 110.0147 113.861 109.7272 107.5886 107.0666 105.027 109.6025 115.1996 109.8249 109.8858 109.4599 110.464 106.1629 110.6528 111.2501 108.7596 108.2783 105.3941 109.3009 116.1791 108.7832 108.7243 111.3413 108.6649 111.0152 109.4489 108.7229 107.5639 110.8836 108.5614 108.4734 110.5687 109.7383 108.5522 110.502 112.5776 106.5983 109.9921 109.0501 107.9796 108.2789 107.7027 104.9386 115.147 110.5804 109.6442 109.2512 105.7284 111.4216 111.5876 109.5694 109.2472 113.002 110.2825 110.0188 108.1649 107.587 107.6003 111.2395 109.5123 112.3473 107.9956 108.0959 107.4854 122.6961 112.5088 124.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 13 13 13 28 28 28 12 12 12 28 28 28 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 2 2 2 9 9 9 21 21 21 3 3 3 9 9 9 22 22 22 8 8 8 19 19 19 25 25 25 8 8 14 14 25 25 13 13 13 18 18 18 26 26 26 13 13 13 17 17 17 26 26 26 4 4 4 11 11 11 27 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 10 10 10 11 11 11 15 15 15 16 16 16 19 19 12 12 12 12 12 12 13 13 13 13 13 13 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 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 10 11 20 9 12 21 9 15 22 11 16 27 15 29 30 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-60.9594 -62.9887 175.8162 57.2783 56.6666 175.9665 -64.6713 -67.0378 52.2621 171.6244 174.0661 -66.634 52.7282 50.3063 166.8563 -72.019 171.2065 -72.2434 48.8813 -63.3505 53.1995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.12019999999984 AuxInfo=1/0/N:17,18,12,16,14,10,15,13,9,11,19,8,5,2,4,1,3,6,7/E:(1,2)/CRV:11.3,19.1/rA:42OOOOOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8;s13;s4s11;s5s15;s14;s14;s6s7s13;s9;s10;s11;s12;s12;s13;s14;s15;s8;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.81420 0.74400 0.59042 0.94064 0.88912 0.80005 0.20084 0.11374 0.11670 1.17422 0.81430 0.72694 0.68207 0.92797 0.90725 0.88648 0.21577 0.19747 0.16723 1.17421 0.81429 0.72518 0.69188 0.86867 0.93006 0.92734 0.12990 0.22143 0.22774 1.17460 0.81375 0.80980 0.25129 0.74578 0.79845 0.91388 0.17890 0.11150 0.10023 0.52300 0.25180 0.52441 0.24233 0.51874 0.21345 0.52184 0.21710 0.51877 0.26342 0.51659 0.23203 0.51924 0.26773 0.52678 0.26082 0.50743 0.22997 0.52481 0.28692 0.51766 0.24294 0.51374 0.25300 0.51463 0.28017 0.51364 0.26616 0.51415 0.27407 0.51403 0.26345 0.51691 0.25094 0.49527 0.14549 0.49020 0.15851 0.50116 0.17194 0.49803 0.16113 0.50051 0.16938 0.47789 0.14315 6.6669 1.4601 0.4562 6.8402 -136.0437 -115.5961 -122.2370 -6.5029 5.6136 -7.8956 -11.4181 9.0295 2.3886 -6.5029 5.6136 -7.8956 160.9443 35.4186 -16.4535 37.4578 89.9847 -10.2159 10.7736 5.1634 17.2334 13.9674 -6980.7067 -1446.7361 -1044.3541 -234.1137 -123.8386 15.7237 -20.0788 87.3138 5.4975 -1267.3750 -1397.4255 -425.5358 -215.2527 -145.4193 49.4257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.12019999999984 AuxInfo=1/0/N:17,18,12,16,14,10,15,13,9,11,19,8,5,2,4,1,3,6,7/E:(1,2)/CRV:11.3,19.1/rA:42OOOOOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8;s13;s4s11;s5s15;s14;s14;s6s7s13;s9;s10;s11;s12;s12;s13;s14;s15;s8;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779747 0.000000 2.681661 4.286847 0.000000 4.806032 5.074323 2.666646 0.000000 5.821143 6.077987 4.264287 2.747186 0.000000 5.939482 4.778984 8.426437 9.657219 9.932632 0.000000 5.490181 5.286063 7.977750 9.461623 9.320610 2.323053 0.000000 2.636419 3.011379 5.149796 6.807637 7.106697 3.608049 2.865298 0.000000 1.481094 2.467577 2.442567 3.858051 4.502636 6.169344 5.708606 2.973060 0.000000 2.437698 1.472185 3.855198 4.676200 5.094848 5.025324 4.911410 2.529166 1.549681 0.000000 2.396010 3.058687 1.475380 2.448077 3.853599 7.445781 7.201971 4.441763 1.538148 2.607142 0.000000 2.998242 2.481384 4.984118 6.078720 6.079794 3.946828 3.434757 1.514537 2.547576 1.548028 3.952162 0.000000 3.629378 3.334595 6.244656 7.866286 8.389712 2.436281 2.475090 1.496870 4.163268 3.447871 5.485686 2.523606 0.000000 3.991234 4.372251 6.650110 8.625628 9.401616 3.330627 3.277709 2.524913 4.966426 4.629835 6.185967 3.891891 1.568618 0.000000 3.823062 3.968929 2.399163 1.479990 2.453164 8.341163 8.059997 5.498329 2.613262 3.318965 1.540351 4.659976 6.613828 7.504443 0.000000 4.381896 4.923952 3.071318 2.443440 1.462408 8.756853 8.098424 5.746339 3.091291 3.871176 2.604793 4.850973 7.056772 7.995206 1.545602 0.000000 3.494609 4.115482 5.937438 8.011382 9.210730 4.510011 4.731186 3.169715 4.715444 4.649623 5.636979 4.415189 2.560271 1.547333 7.088990 7.794496 0.000000 5.504966 5.506958 8.144763 10.052083 10.849163 3.146173 3.611917 3.879256 6.442167 5.931915 7.633241 5.110167 2.592689 1.548142 8.933191 9.466851 2.535543 0.000000 4.988306 4.416875 7.539554 8.984131 9.157563 1.392708 1.253404 2.462188 5.285834 4.358007 6.687159 3.080292 1.535674 2.551763 7.635861 7.909310 3.897862 2.878218 0.000000 2.128046 3.425092 2.746350 4.109993 4.129198 6.553588 5.712485 3.191002 1.109916 2.190913 2.181563 2.716743 4.590504 5.407463 2.819726 2.694779 5.358884 6.907477 5.530731 0.000000 3.410839 2.072580 4.241023 4.410065 4.502639 5.570655 5.522435 3.473394 2.205794 1.105513 2.848235 2.172394 4.349015 5.646246 3.018099 3.498740 5.719214 6.875925 5.037129 2.616085 0.000000 2.681404 2.656154 2.119209 2.748849 4.620669 7.323806 7.419355 4.676778 2.167277 2.777033 1.109875 4.241141 5.459459 6.116156 2.168437 3.534004 5.402731 7.465448 6.731768 3.089455 3.045895 0.000000 3.474439 3.430321 5.154520 6.163142 5.698990 4.630454 3.628665 2.142398 2.812657 2.181844 4.223741 1.106204 3.353781 4.632188 4.700310 4.530284 5.258767 5.861727 3.646696 2.528058 2.493447 4.751855 0.000000 3.963018 2.703308 5.927482 6.766012 6.710444 3.258903 3.175148 2.172998 3.499251 2.173045 4.766898 1.107044 2.574579 4.121802 5.351173 5.607292 4.806163 5.076174 2.707543 3.747220 2.478972 4.899700 1.785591 0.000000 3.701418 2.656112 6.156851 7.546401 8.278950 2.479481 3.299234 2.122158 4.119251 3.190608 5.251881 2.658673 1.103002 2.201326 6.353476 7.001860 2.680159 2.999939 2.157028 4.761726 4.019339 5.025725 3.687195 2.507872 0.000000 4.062639 5.000489 6.685342 8.825122 9.424051 3.959803 3.211620 2.598698 5.081493 4.968509 6.382196 4.094549 2.165506 1.110638 7.687210 7.994383 2.179356 2.166047 2.904563 5.317417 5.996842 6.487559 4.606522 4.491524 3.068955 0.000000 4.320447 3.703828 3.360152 2.061859 2.730205 8.074485 8.013349 5.624807 3.019660 3.190786 2.187855 4.581282 6.609609 7.654235 1.103895 2.180512 7.315379 8.994861 7.524601 3.357945 2.592873 2.427031 4.699385 5.064771 6.219021 7.955896 0.000000 3.223752 4.007363 5.640826 7.399489 7.433895 3.898152 2.495261 1.033631 3.563042 3.319799 5.083696 2.102152 2.060119 2.790651 6.069587 6.082001 3.685335 4.057294 2.559751 3.477567 4.167081 5.473726 2.241167 2.734206 2.957204 2.463040 6.280086 0.000000 4.320298 4.667427 3.698367 3.411134 2.058132 8.045845 7.286093 5.170045 2.933630 3.414395 2.986843 4.140439 6.504208 7.566041 2.206087 1.105049 7.573753 8.997069 7.189952 2.352785 2.957045 3.908133 3.664850 4.839294 6.517454 7.541635 2.500895 5.430049 0.000000 4.248107 5.403628 2.707129 2.788983 2.135269 9.112396 8.263962 5.837676 3.215513 4.332346 2.781498 5.188843 7.218947 7.984869 2.184756 1.110885 7.732366 9.505083 8.142216 2.646941 4.208999 3.830189 4.819302 6.083266 7.286099 7.858878 3.095292 6.061861 1.806802 0.000000 2.476462 3.607557 4.852853 7.012352 8.259936 5.055843 5.033042 2.868541 3.800842 4.004906 4.647034 4.006162 2.796280 2.223442 6.133557 6.834969 1.102710 3.519567 4.285526 4.459168 5.096003 4.481493 4.790247 4.606285 2.900480 2.577506 6.456736 3.446626 6.696617 6.719010 0.000000 3.959059 3.904936 6.247355 8.081770 9.451696 4.436137 5.176216 3.701355 5.035034 4.763293 5.800845 4.705119 2.865831 2.192407 7.215242 8.091224 1.106821 2.761874 4.147775 5.833456 5.754889 5.365294 5.679528 4.920534 2.555948 3.100674 7.312081 4.395654 7.902290 8.148491 1.789417 0.000000 4.218608 5.164103 6.503181 8.739559 10.028461 5.331458 5.442655 4.096463 5.565853 5.671468 6.409984 5.430113 3.521011 2.187706 7.908763 8.594551 1.105051 2.784730 4.720937 6.151656 6.756518 6.189693 6.201130 5.863796 3.742944 2.497449 8.222703 4.444889 8.431473 8.425946 1.781428 1.784897 0.000000 5.829843 5.331275 8.401761 10.115647 11.026031 2.887329 4.054360 4.277649 6.669897 5.983151 7.762597 5.295435 2.832927 2.204003 9.024946 9.689902 2.853909 1.105120 3.083530 7.260888 6.854718 7.456057 6.167776 5.092699 2.836586 3.097060 8.971476 4.656873 9.236021 9.834762 3.859651 2.631519 3.239217 0.000000 5.981764 6.284795 8.551699 10.616839 11.554547 4.231609 4.561348 4.685377 7.082792 6.748701 8.199877 6.018014 3.540888 2.181615 9.580334 10.140139 2.707164 1.104661 3.943527 7.553331 7.745949 8.013779 6.748283 6.088790 3.938079 2.536722 9.723484 4.805250 9.742580 10.089513 3.749857 2.996604 2.496552 1.787700 0.000000 6.138980 6.107434 8.817302 10.683447 11.237538 2.874634 3.063502 4.144054 6.955090 6.360296 8.259758 5.311327 2.912585 2.217720 9.478660 9.877409 3.512151 1.104891 2.616328 7.291813 7.239576 8.185435 5.928517 5.176456 3.500110 2.488735 9.514498 4.110090 9.303544 9.927694 4.397990 3.818331 3.764128 1.789023 1.781714 0.000000 1.047215 2.811504 3.690025 5.706778 6.438705 5.050824 4.476720 1.662186 2.002136 2.417355 3.272475 2.408848 2.692931 3.102443 4.584530 4.995531 2.936509 4.636159 4.013499 2.437077 3.490284 3.535122 2.947099 3.348157 2.973875 3.125196 4.956627 2.237472 4.717414 4.909136 2.099465 3.531705 3.741081 5.038484 5.185529 5.181664 0.000000 2.184658 0.998389 3.890749 5.116907 6.407319 5.030580 5.454217 2.947482 2.391252 1.990077 2.926076 2.892428 3.235078 3.939783 4.144206 5.155013 3.392593 5.150753 4.560938 3.436856 2.831555 2.449389 3.839782 3.324073 2.638845 4.553259 4.109431 3.941088 5.029476 5.454381 2.772577 3.219772 4.375016 5.047196 5.795085 5.877770 2.325580 0.000000 2.110386 4.213030 0.994987 3.636753 5.154604 8.028621 7.545811 4.707834 2.445749 3.885127 1.996655 4.833697 5.732018 5.942889 3.249833 3.865206 5.156293 7.432548 7.095954 2.818805 4.505815 2.453711 5.087007 5.816800 5.722076 5.932618 4.125002 5.169540 4.321085 3.427156 4.055842 5.550330 5.632341 7.750843 7.757332 8.136804 3.116374 3.629135 0.000000 4.550545 5.305376 2.063888 0.997534 3.329581 9.847785 9.562895 6.807701 3.856756 4.932551 2.412851 6.283981 7.883606 8.477496 1.996619 2.811441 7.760234 9.933781 9.095009 4.095726 4.876716 2.771831 6.383557 7.077197 7.632015 8.612154 2.840164 7.359057 3.820235 2.767819 6.713814 7.900394 8.388442 10.064391 10.409015 10.607009 5.527120 5.162639 3.016108 0.000000 6.059585 6.315195 4.149333 2.162823 0.996766 10.469352 9.985555 7.620812 4.831995 5.512494 3.880839 6.658194 8.852669 9.793911 2.435995 1.975919 9.452798 11.247800 9.730676 4.623905 4.965494 4.515173 6.401232 7.300256 8.666031 9.865501 2.764244 8.025892 2.845158 2.490538 8.469004 9.636153 10.236918 11.385412 11.908657 11.716962 6.794256 6.571511 5.113133 2.771804 0.000000 6.806393 5.658486 9.279221 10.452603 10.542474 0.996996 2.414277 4.351774 6.964152 5.790229 8.280426 4.601549 3.307117 4.131341 9.097055 9.413405 5.414623 3.775281 1.970816 7.253497 6.243406 8.210563 5.128219 3.837735 3.458669 4.620153 8.799474 4.476422 8.629564 9.786375 5.982067 5.384525 6.174086 3.571003 4.808209 3.241301 5.888457 5.972916 8.902398 10.677382 11.134499 0.000000 0.7654565 0.1509439 0.1377446 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 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 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 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 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 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= 12880 NPrTT= 64729 LenC2= 11084 LenP2D= 34997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.87D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1012.48454003312 -1012.65572731423 -0.171187281115 -1012.87241786626 -0.216690552026 -1011.86626394670 1.006153919553 -1012.86891354035 -1.002649593647 -1012.98028582476 -0.111372284414 -1012.98069053560 -0.000404710836 -1012.98112166467 -0.000431129070 -1012.98113960640 -0.000017941731 -1012.98126416232 -0.000124555921 -1012.98126423932 -0.000000077000 -1012.98126441509 -0.000000175773 -1012.98126447963 -0.000000064535 -1012.98126451836 -0.000000038732 -1012.98126451878 -0.000000000417 -1012.98126451880 -0.000000000028 -1012.98126451882 -0.000000000015 -1012.98126452 17 1.009721032900e+03 -5.628951964703e+03 1.978728900819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62297643e+00 5.74437146e-01 1.79472112e-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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010247259 0.024880915 0.019049357 -0.011463026 0.015511357 -0.022581510 -0.016448365 0.006196307 0.019311178 -0.019165859 -0.018029862 -0.002593433 -0.014017599 -0.024664649 -0.014615323 0.007683092 0.018194588 0.020337390 -0.007631253 -0.013511000 -0.044553317 -0.010584780 0.000624100 0.014857705 -0.006428795 -0.009998823 -0.015530409 0.006868192 -0.013380249 0.010630273 0.015898677 0.001095765 -0.005756910 -0.013524417 -0.000282837 -0.009098665 0.003105238 -0.010997378 0.016037010 0.008222332 -0.008014526 -0.013784762 0.014033725 0.006566097 0.002927404 -0.002678979 0.006122405 0.007983497 -0.006445717 0.007703704 0.000483564 0.001793223 0.003603324 -0.000251970 0.015514803 -0.013197664 0.028356288 0.002955250 -0.011640706 -0.009313143 -0.002736826 -0.000166624 -0.006680328 -0.000636623 0.005910523 -0.000821763 0.003010882 0.008444159 -0.007765943 0.001470058 0.000418963 0.007336719 0.000159258 0.004609423 0.002884808 -0.003222217 -0.002017648 -0.008190760 0.013664513 0.005845274 -0.008289363 -0.001873763 -0.007475322 -0.008262326 0.013069327 0.005259076 0.008848287 -0.004798655 -0.002398469 0.003146428 -0.006327176 0.001091083 0.000219519 0.000914718 0.002734223 0.007568492 0.004381709 -0.004768115 -0.000740952 0.003212770 0.003649215 0.006128597 0.001339079 -0.005412311 0.000942003 0.004107069 0.003112447 -0.005243736 0.014091500 -0.004618879 0.008132412 -0.000649749 0.007473609 0.016878869 0.005047606 -0.015596246 0.006639088 -0.009364498 0.014077931 0.002058378 0.003098394 0.006622685 -0.015720094 0.004604142 0.006424133 -0.010962559 0.044553317 0.010829963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.04438949541 -1013.04441223019 -0.000022734775 -1013.04453858542 -0.000126355229 -1013.04453605213 0.000002533287 -1013.04453944401 -0.000003391881 -1013.04453945706 -0.000000013043 -1013.04453955218 -0.000000095121 -1013.04453955616 -0.000000003988 -1013.04453955619 -0.000000000023 -1013.04453955625 -0.000000000067 -1013.04453955621 0.000000000040 -1013.04453956 11 1.008376382982e+03 -5.619094454445e+03 1.974719470057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837882 -18.794079 -18.770671 -18.765866 -18.761247 -18.758266 -18.739707 -14.041860 -10.060839 -9.973288 -9.972291 -9.967908 -9.960666 -9.955476 -9.953943 -9.936902 -9.935466 -9.902013 -9.899572 -1.044085 -0.964139 -0.959839 -0.945148 -0.926363 -0.911426 -0.900284 -0.868422 -0.755639 -0.723811 -0.695478 -0.668732 -0.638416 -0.631718 -0.597716 -0.579865 -0.558400 -0.536798 -0.531613 -0.503701 -0.491639 -0.474992 -0.461568 -0.455295 -0.443577 -0.439932 -0.434327 -0.429485 -0.415962 -0.399841 -0.398688 -0.395548 -0.391280 -0.379552 -0.376923 -0.374034 -0.366749 -0.361817 -0.355354 -0.348867 -0.340653 -0.324392 -0.317609 -0.313278 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13233 0.85947 0.93278 0.94991 1.07114 1.24127 1.12318 0.30122 0.48799 0.42271 1.13236 0.85945 0.94524 0.91882 1.32110 1.13464 0.97919 0.52320 0.40277 0.22755 1.13230 0.85955 0.93588 0.92941 1.13829 1.06671 1.24396 0.42124 0.32955 0.45308 1.13236 0.85948 0.94360 0.92328 1.09058 1.17915 1.16504 0.38706 0.39592 0.40171 1.13236 0.85948 0.94682 0.90579 1.00328 1.30008 1.13287 0.25559 0.50456 0.40599 1.13238 0.85933 0.95586 0.89051 1.12418 1.12306 1.19568 0.34745 0.34973 0.41947 1.13254 0.85914 0.97696 0.85333 1.15903 1.14270 1.07199 0.40115 0.36153 0.27349 1.15942 0.83094 0.82467 0.82785 0.99709 0.96548 1.06335 0.28253 0.20578 0.31907 1.17443 0.81403 0.73892 0.58145 0.85370 0.86270 0.83466 0.03181 0.19540 0.13143 1.17444 0.81405 0.73923 0.56049 0.88907 0.85866 0.79912 0.08432 0.12820 0.05731 1.17442 0.81398 0.74008 0.57501 0.87097 0.79315 0.88938 0.05872 -0.01575 0.17893 1.17435 0.81413 0.73152 0.64223 0.87376 0.88201 0.86910 0.09758 0.19201 0.12153 1.17438 0.81400 0.73420 0.60033 0.80090 0.92545 0.86652 0.01589 0.18391 0.04027 1.17437 0.81412 0.72697 0.55613 0.86399 0.88345 0.85022 0.01327 0.13131 0.04643 1.17444 0.81406 0.74509 0.54621 0.74805 0.95252 0.84885 0.05411 0.22391 0.02467 1.17439 0.81423 0.74267 0.60226 0.79584 0.91967 0.87529 0.12653 0.15116 0.13000 1.17424 0.81428 0.72333 0.71044 0.91555 0.92161 0.87141 0.20405 0.22686 0.15812 1.17424 0.81431 0.72337 0.70903 0.86348 0.92574 0.92048 0.13965 0.21886 0.21519 1.17471 0.81378 0.81036 0.26882 0.79936 0.76377 0.85029 0.16263 0.08945 0.12581 0.51679 0.25254 0.51562 0.23969 0.51323 0.25239 0.51266 0.26011 0.51308 0.23652 0.50899 0.19993 0.51433 0.27604 0.51693 0.22911 0.49494 0.19479 0.51756 0.28955 0.51207 0.27543 0.51176 0.24274 0.50927 0.27752 0.51012 0.26693 0.50876 0.26320 0.51006 0.26840 0.51298 0.26025 0.43746 0.15678 0.47576 0.16967 0.46825 0.14981 0.47069 0.15495 0.47579 0.16932 0.47087 0.14559 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 O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.522008 -0.444336 -0.509954 -0.478185 -0.446822 -0.397649 -0.231860 -0.476167 -0.218520 -0.104887 -0.078893 -0.398217 -0.155843 -0.060261 -0.131920 -0.332057 -0.719894 -0.704340 0.141021 0.230672 0.244689 0.234382 0.227231 0.250399 0.291088 0.209631 0.253959 0.310277 0.192890 0.212497 0.245507 0.213210 0.222953 0.228042 0.221542 0.226767 0.405757 0.354570 0.381939 0.374356 0.354896 0.383538 0.00000 2.77651555e+00 -4.48787165e-01 3.82721979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0572 -1.1407 0.9728 7.2147 -129.4645 -119.8033 -120.7192 6.8398 -6.4175 -5.3378 -6.1355 3.5257 2.6098 6.8398 -6.4175 -5.3378 162.9351 32.0697 43.2074 1.0241 24.2128 64.5548 33.4091 21.2580 -6.7456 -22.4172 -7834.5916 -633.9677 -1410.8105 377.3784 -704.6664 54.3437 112.5613 -464.6061 114.1546 -1392.7355 -1760.8488 -301.0758 -112.8640 -124.9717 65.5059 0 -1013.0445396 2.125E-9 6.543E-6 -4.5615907,2.6212765,1.9403143,5.0852099,-4.7712579,-3.9685106 C01 [X(C11H23N1O7)] 2.7765156 -0.4487872 0.382722 @ 0.000016142 -0.000003983 -0.000007071 -0.000000434 0.000000486 -0.000002046 0.000000245 -0.000019603 0.000011373 -0.000007299 -0.000006868 -0.000000208 0.000002035 -0.000015179 0.000006429 -0.000005932 -0.000002335 -0.000009196 0.000000474 -0.000001234 -0.000007767 -0.000002073 -0.000001059 0.000006928 0.000005448 -0.000002392 0.000001284 -0.000008691 -0.000006058 -0.000008146 0.000010701 0.000015417 -0.000006068 -0.000007915 0.000002604 -0.000003267 -0.000002659 -0.000004634 0.000004968 -0.000006422 0.000006690 -0.000000830 0.000006623 -0.000010850 -0.000002266 -0.000006347 -0.000009765 -0.000002371 0.000004257 0.000007264 -0.000006668 0.000007673 0.000010191 0.000000095 0.000002662 0.000020755 0.000005752 -0.000000044 -0.000001764 0.000002818 -0.000005335 -0.000003002 -0.000000301 -0.000001794 -0.000004922 0.000001031 -0.000000557 -0.000005036 0.000000479 -0.000000282 -0.000001877 -0.000003000 0.000000305 0.000007358 -0.000003951 0.000002749 0.000007819 0.000003156 -0.000002968 -0.000007676 0.000000353 0.000002263 0.000003606 -0.000000147 0.000002122 -0.000010820 0.000004257 0.000000391 -0.000010484 0.000005482 0.000000410 0.000002346 -0.000002309 0.000000846 0.000010796 0.000000344 0.000006417 0.000010357 0.000002196 0.000000738 0.000012447 -0.000003539 0.000003900 0.000013906 -0.000001781 -0.000000473 0.000010776 -0.000001535 -0.000008808 0.000003375 0.000008678 -0.000001054 0.000001058 0.000001921 -0.000000095 -0.000000183 0.000001102 0.000000117 -0.000011419 0.000005762 -0.000004083 -0.000013331 0.000003859 -0.000003253 0.000007224 -0.000005801 258.12019999999984 AuxInfo=1/0/N:17,18,12,16,14,10,15,13,9,11,19,8,5,2,4,1,3,6,7/E:(1,2)/CRV:11.3,19.1/rA:42OOOOOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8;s13;s4s11;s5s15;s14;s14;s6s7s13;s9;s10;s11;s12;s12;s13;s14;s15;s8;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145887 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C11H23NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.12019999999984 0 1 AuxInfo=1/0/N:17,18,12,16,14,10,15,13,9,11,19,8,5,2,4,1,3,6,7/E:(1,2)/CRV:11.3,19.1/rA:42OOOOOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8;s13;s4s11;s5s15;s14;s14;s6s7s13;s9;s10;s11;s12;s12;s13;s14;s15;s8;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1623.inp" -scrdir="/scratch/" chk=000145887-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 000145887 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000413 0.000077 0.061429 0.026663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.264319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.9540768178 236 548 236 76 76 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 0 258.12019999999984 AuxInfo=1/0/N:17,18,12,16,14,10,15,13,9,11,19,8,5,2,4,1,3,6,7/E:(1,2)/CRV:11.3,19.1/rA:42OOOOOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8;s13;s4s11;s5s15;s14;s14;s6s7s13;s9;s10;s11;s12;s12;s13;s14;s15;s8;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779747 0.000000 2.681661 4.286847 0.000000 4.806032 5.074322 2.666647 0.000000 5.821143 6.077987 4.264288 2.747186 0.000000 5.939482 4.778984 8.426437 9.657219 9.932631 0.000000 5.490180 5.286063 7.977750 9.461622 9.320610 2.323053 0.000000 2.636419 3.011378 5.149796 6.807637 7.106697 3.608049 2.865298 0.000000 1.481094 2.467577 2.442567 3.858051 4.502636 6.169344 5.708606 2.973060 0.000000 2.437698 1.472185 3.855198 4.676200 5.094848 5.025324 4.911409 2.529165 1.549682 0.000000 2.396010 3.058687 1.475381 2.448077 3.853599 7.445780 7.201970 4.441763 1.538147 2.607142 0.000000 2.998242 2.481385 4.984118 6.078720 6.079794 3.946828 3.434756 1.514537 2.547576 1.548028 3.952162 0.000000 3.629378 3.334595 6.244656 7.866286 8.389711 2.436282 2.475090 1.496870 4.163268 3.447870 5.485685 2.523606 0.000000 3.991235 4.372252 6.650110 8.625629 9.401616 3.330627 3.277709 2.524913 4.966426 4.629835 6.185967 3.891891 1.568619 0.000000 3.823062 3.968930 2.399163 1.479989 2.453164 8.341163 8.059997 5.498329 2.613262 3.318965 1.540351 4.659976 6.613828 7.504443 0.000000 4.381897 4.923953 3.071318 2.443439 1.462407 8.756853 8.098424 5.746339 3.091291 3.871177 2.604793 4.850973 7.056772 7.995207 1.545602 0.000000 3.494609 4.115482 5.937438 8.011382 9.210730 4.510010 4.731186 3.169715 4.715444 4.649622 5.636979 4.415189 2.560271 1.547333 7.088990 7.794497 0.000000 5.504966 5.506957 8.144762 10.052082 10.849162 3.146173 3.611917 3.879256 6.442167 5.931915 7.633241 5.110167 2.592689 1.548142 8.933191 9.466851 2.535543 0.000000 4.988307 4.416875 7.539554 8.984131 9.157563 1.392708 1.253403 2.462189 5.285835 4.358007 6.687160 3.080292 1.535675 2.551763 7.635862 7.909310 3.897862 2.878218 0.000000 2.128046 3.425092 2.746350 4.109993 4.129198 6.553588 5.712484 3.191002 1.109915 2.190913 2.181563 2.716742 4.590503 5.407463 2.819727 2.694780 5.358884 6.907476 5.530731 0.000000 3.410839 2.072580 4.241024 4.410066 4.502639 5.570655 5.522435 3.473393 2.205794 1.105513 2.848236 2.172393 4.349014 5.646246 3.018100 3.498740 5.719213 6.875925 5.037129 2.616084 0.000000 2.681405 2.656154 2.119209 2.748849 4.620669 7.323806 7.419355 4.676778 2.167278 2.777034 1.109876 4.241141 5.459459 6.116156 2.168437 3.534005 5.402732 7.465448 6.731768 3.089455 3.045896 0.000000 3.474439 3.430321 5.154520 6.163141 5.698989 4.630454 3.628665 2.142398 2.812657 2.181844 4.223740 1.106203 3.353781 4.632189 4.700310 4.530284 5.258767 5.861727 3.646696 2.528058 2.493447 4.751856 0.000000 3.963019 2.703308 5.927483 6.766012 6.710443 3.258903 3.175148 2.172999 3.499251 2.173045 4.766898 1.107045 2.574579 4.121803 5.351173 5.607293 4.806163 5.076174 2.707543 3.747219 2.478972 4.899701 1.785592 0.000000 3.701417 2.656112 6.156850 7.546400 8.278949 2.479482 3.299235 2.122158 4.119251 3.190607 5.251880 2.658673 1.103002 2.201326 6.353476 7.001861 2.680158 2.999939 2.157029 4.761726 4.019339 5.025725 3.687195 2.507872 0.000000 4.062639 5.000489 6.685341 8.825121 9.424050 3.959802 3.211619 2.598698 5.081493 4.968508 6.382195 4.094548 2.165506 1.110638 7.687210 7.994383 2.179356 2.166047 2.904563 5.317416 5.996841 6.487559 4.606521 4.491524 3.068955 0.000000 4.320447 3.703828 3.360152 2.061860 2.730205 8.074484 8.013348 5.624807 3.019660 3.190786 2.187855 4.581281 6.609609 7.654235 1.103895 2.180513 7.315379 8.994861 7.524601 3.357945 2.592874 2.427031 4.699385 5.064771 6.219020 7.955895 0.000000 3.223753 4.007363 5.640826 7.399489 7.433895 3.898152 2.495260 1.033631 3.563042 3.319799 5.083696 2.102151 2.060118 2.790652 6.069587 6.082001 3.685336 4.057294 2.559751 3.477567 4.167080 5.473726 2.241166 2.734206 2.957204 2.463040 6.280086 0.000000 4.320298 4.667428 3.698367 3.411133 2.058131 8.045845 7.286093 5.170046 2.933630 3.414396 2.986843 4.140440 6.504208 7.566042 2.206088 1.105049 7.573753 8.997069 7.189953 2.352786 2.957046 3.908133 3.664850 4.839294 6.517455 7.541635 2.500895 5.430049 0.000000 4.248107 5.403629 2.707130 2.788983 2.135269 9.112396 8.263962 5.837676 3.215513 4.332346 2.781499 5.188843 7.218947 7.984870 2.184756 1.110885 7.732366 9.505083 8.142217 2.646941 4.208999 3.830189 4.819302 6.083267 7.286099 7.858878 3.095293 6.061861 1.806801 0.000000 2.476462 3.607557 4.852853 7.012353 8.259936 5.055843 5.033042 2.868541 3.800842 4.004906 4.647034 4.006162 2.796279 2.223442 6.133557 6.834970 1.102710 3.519566 4.285526 4.459168 5.096003 4.481493 4.790247 4.606285 2.900480 2.577506 6.456736 3.446627 6.696618 6.719011 0.000000 3.959059 3.904936 6.247355 8.081770 9.451696 4.436138 5.176215 3.701355 5.035034 4.763292 5.800844 4.705119 2.865830 2.192406 7.215242 8.091224 1.106821 2.761873 4.147775 5.833455 5.754889 5.365295 5.679528 4.920534 2.555947 3.100674 7.312081 4.395654 7.902290 8.148492 1.789416 0.000000 4.218608 5.164103 6.503180 8.739559 10.028460 5.331458 5.442654 4.096462 5.565853 5.671468 6.409984 5.430113 3.521011 2.187705 7.908763 8.594551 1.105051 2.784730 4.720937 6.151656 6.756517 6.189693 6.201129 5.863796 3.742944 2.497449 8.222703 4.444889 8.431473 8.425946 1.781428 1.784897 0.000000 5.829843 5.331275 8.401761 10.115647 11.026031 2.887330 4.054360 4.277649 6.669897 5.983151 7.762597 5.295436 2.832927 2.204003 9.024947 9.689903 2.853909 1.105120 3.083530 7.260888 6.854718 7.456057 6.167777 5.092699 2.836587 3.097061 8.971476 4.656874 9.236022 9.834763 3.859651 2.631519 3.239218 0.000000 5.981764 6.284795 8.551698 10.616839 11.554547 4.231609 4.561348 4.685377 7.082793 6.748701 8.199877 6.018015 3.540888 2.181615 9.580334 10.140139 2.707164 1.104661 3.943527 7.553331 7.745949 8.013779 6.748283 6.088791 3.938079 2.536723 9.723484 4.805251 9.742581 10.089514 3.749857 2.996604 2.496552 1.787700 0.000000 6.138980 6.107434 8.817302 10.683447 11.237538 2.874633 3.063502 4.144054 6.955090 6.360295 8.259757 5.311327 2.912585 2.217720 9.478661 9.877409 3.512150 1.104891 2.616328 7.291813 7.239576 8.185435 5.928517 5.176456 3.500110 2.488736 9.514497 4.110090 9.303544 9.927694 4.397990 3.818330 3.764128 1.789023 1.781714 0.000000 1.047215 2.811503 3.690024 5.706778 6.438705 5.050824 4.476719 1.662186 2.002136 2.417354 3.272475 2.408847 2.692931 3.102443 4.584530 4.995531 2.936510 4.636159 4.013499 2.437076 3.490284 3.535123 2.947098 3.348157 2.973875 3.125196 4.956627 2.237472 4.717414 4.909136 2.099466 3.531705 3.741081 5.038484 5.185529 5.181664 0.000000 2.184659 0.998389 3.890749 5.116907 6.407319 5.030580 5.454217 2.947481 2.391253 1.990077 2.926076 2.892429 3.235078 3.939783 4.144207 5.155014 3.392593 5.150752 4.560938 3.436856 2.831556 2.449389 3.839783 3.324073 2.638845 4.553259 4.109431 3.941089 5.029477 5.454382 2.772577 3.219772 4.375016 5.047196 5.795085 5.877770 2.325581 0.000000 2.110386 4.213030 0.994986 3.636753 5.154604 8.028621 7.545810 4.707833 2.445748 3.885127 1.996655 4.833697 5.732017 5.942889 3.249833 3.865206 5.156293 7.432548 7.095954 2.818804 4.505815 2.453711 5.087007 5.816799 5.722075 5.932618 4.125002 5.169540 4.321084 3.427156 4.055842 5.550330 5.632341 7.750844 7.757332 8.136804 3.116374 3.629135 0.000000 4.550545 5.305376 2.063889 0.997535 3.329582 9.847786 9.562895 6.807701 3.856756 4.932552 2.412852 6.283981 7.883606 8.477497 1.996619 2.811441 7.760234 9.933781 9.095010 4.095726 4.876717 2.771831 6.383558 7.077198 7.632015 8.612154 2.840165 7.359058 3.820236 2.767819 6.713814 7.900394 8.388442 10.064392 10.409016 10.607009 5.527120 5.162639 3.016108 0.000000 6.059585 6.315195 4.149334 2.162823 0.996767 10.469353 9.985555 7.620812 4.831995 5.512495 3.880839 6.658194 8.852669 9.793912 2.435995 1.975919 9.452799 11.247800 9.730677 4.623905 4.965495 4.515173 6.401232 7.300257 8.666031 9.865501 2.764245 8.025892 2.845158 2.490538 8.469004 9.636153 10.236918 11.385412 11.908658 11.716963 6.794256 6.571511 5.113133 2.771804 0.000000 6.806394 5.658486 9.279220 10.452603 10.542474 0.996996 2.414277 4.351774 6.964152 5.790229 8.280426 4.601550 3.307117 4.131341 9.097056 9.413405 5.414623 3.775281 1.970815 7.253497 6.243405 8.210563 5.128219 3.837735 3.458669 4.620153 8.799473 4.476421 8.629564 9.786376 5.982066 5.384524 6.174085 3.571003 4.808209 3.241301 5.888457 5.972916 8.902397 10.677382 11.134500 0.000000 C11H23NO7 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 0 258.12019999999984 AuxInfo=1/0/N:17,18,12,16,14,10,15,13,9,11,19,8,5,2,4,1,3,6,7/E:(1,2)/CRV:11.3,19.1/rA:42OOOOOOO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8;s13;s4s11;s5s15;s14;s14;s6s7s13;s9;s10;s11;s12;s12;s13;s14;s15;s8;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7654565 0.1509439 0.1377446 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= 12880 NPrTT= 64729 LenC2= 11084 LenP2D= 34997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.87D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1012.60517052140 -1012.75441081922 -0.149240297812 -1012.91840126718 -0.163990447963 -1011.59638877728 1.322012489902 -1012.88640278045 -1.290014003177 -1013.04318360862 -0.156780828166 -1013.04372493584 -0.000541327224 -1013.04441341885 -0.000688483012 -1013.04446832885 -0.000054909991 -1013.04454681536 -0.000078486510 -1013.04454547752 0.000001337832 -1013.04454757818 -0.000002100659 -1013.04454757809 0.000000000097 -1013.04454772245 -0.000000144369 -1013.04454772380 -0.000000001343 -1013.04454772395 -0.000000000150 -1013.04454772399 -0.000000000039 -1013.04454772 17 1.008376367478e+03 -5.619094480763e+03 1.974719488743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730766. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.42D+02 4.86D+00. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.78D+01 2.08D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.04D-02 2.91D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.85D-05 2.97D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.52D-09 3.13D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.51D-13 4.86D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.32D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.201 0.932 147.773 -1.938 1.185 123.500 242.323 4.699 242.789 -4.249 7.087 240.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3298.800S 2017-07-21T12:39:32.000+02:00 -18.83788 -18.79408 -18.77067 -18.76586 -18.76124 -18.75827 -18.73970 -14.04188 -10.06084 -9.97328 -9.97230 -9.96790 -9.96066 -9.95547 -9.95394 -9.93692 -9.93545 -9.90202 -9.89958 -1.04408 -0.96414 -0.95984 -0.94515 -0.92636 -0.91142 -0.90028 -0.86843 -0.75565 -0.72381 -0.69547 -0.66873 -0.63842 -0.63172 -0.59772 -0.57987 -0.55840 -0.53680 -0.53161 -0.50370 -0.49164 -0.47499 -0.46157 -0.45530 -0.44358 -0.43993 -0.43432 -0.42949 -0.41596 -0.39984 -0.39869 -0.39555 -0.39128 -0.37955 -0.37692 -0.37403 -0.36675 -0.36182 -0.35536 -0.34887 -0.34065 -0.32439 -0.31761 -0.31328 -0.30874 -0.30371 -0.30065 -0.28983 -0.28416 -0.26395 -0.26140 -0.24964 -0.24267 -0.23018 -0.22940 -0.21900 -0.19795 -0.08074 0.01231 0.01433 0.02717 0.04907 0.06539 0.06953 0.07454 0.07648 0.08539 0.09003 0.09276 0.09859 0.10669 0.11078 0.11420 0.12146 0.12321 0.12622 0.13327 0.13561 0.14150 0.14416 0.14814 0.15598 0.16057 0.16547 0.17417 0.17672 0.18273 0.18778 0.18947 0.19649 0.20698 0.21045 0.21603 0.22555 0.23198 0.24006 0.25131 0.25393 0.26122 0.27106 0.27851 0.29129 0.29847 0.30715 0.31824 0.32481 0.33529 0.34762 0.35503 0.35857 0.36229 0.37187 0.37447 0.38874 0.38899 0.40328 0.40432 0.40900 0.42378 0.43473 0.44441 0.44949 0.45830 0.46639 0.47447 0.48312 0.49812 0.51310 0.52134 0.54843 0.56493 0.57881 0.58365 0.61550 0.62822 0.64089 0.65154 0.67204 0.67866 0.69920 0.70267 0.72548 0.74511 0.75162 0.76651 0.78866 0.80170 0.81099 0.82236 0.83252 0.84239 0.84588 0.86404 0.88154 0.89833 0.89910 0.91416 0.91748 0.92381 0.94734 0.95103 0.96604 0.98054 1.00061 1.00291 1.01183 1.02655 1.03095 1.04373 1.06024 1.06304 1.08109 1.08454 1.10719 1.11155 1.12457 1.14951 1.15777 1.16182 1.17858 1.18839 1.20347 1.23795 1.26515 1.26963 1.27576 1.33743 1.38063 1.41184 1.44628 1.54639 1.62348 1.65892 1.68142 1.70562 1.73797 1.74643 1.81421 22.37334 22.41321 22.48972 22.53776 22.56933 22.58877 22.60940 22.62733 22.64391 22.64912 22.65597 31.48367 41.44232 41.50021 41.50599 41.52085 41.52245 41.52702 41.56755 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 O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.522066 -0.444353 -0.509974 -0.478191 -0.446838 -0.397606 -0.231851 -0.476292 -0.218027 -0.105128 -0.078877 -0.398038 -0.156059 -0.060150 -0.132108 -0.331856 -0.719995 -0.704382 0.141052 0.230513 0.244757 0.234347 0.227154 0.250398 0.291168 0.209641 0.254001 0.310295 0.192814 0.212445 0.245539 0.213248 0.222965 0.228076 0.221538 0.226772 0.405779 0.354578 0.381938 0.374359 0.354889 0.383523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O N C C C C C C C C C C C -0.116286 -0.089774 -0.128036 -0.103831 -0.091950 -0.014083 -0.231851 -0.165997 0.012485 0.139629 0.155470 0.079515 0.135109 0.149491 0.121893 0.073402 -0.038244 -0.027995 0.141052 0.00000 -2.80516951e+00 2.57203191e-01 -3.50253577e-01 1.85200730e+02 9.31537832e-01 1.47772968e+02 -1.93815203e+00 1.18522034e+00 1.23500265e+02 -8.6331 -7.2006 -0.0013 -0.0010 -0.0005 9.4566 22.8370 30.6061 36.5011 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 22.4137 30.5466 36.1056 50.0694 65.8532 74.1553 75.7197 93.2368 119.3625 129.6063 138.8732 177.3182 189.3938 191.7193 218.6948 247.7833 261.8341 277.3860 288.5197 309.1492 315.9816 324.5183 340.7369 361.7678 398.0625 421.4309 435.3278 458.9647 487.5310 493.0212 504.6687 513.5599 528.2115 562.2799 602.2956 613.3910 620.7863 679.6336 698.8209 732.0009 803.0410 808.9510 824.4377 855.0343 871.4741 899.9759 912.3685 919.9855 941.4204 953.3681 963.3010 972.1168 993.2788 1016.3200 1030.4735 1045.0947 1056.3036 1061.5796 1084.5944 1094.8983 1096.8574 1114.4994 1128.4724 1147.4474 1165.1693 1175.1455 1198.0613 1201.1528 1237.8769 1244.2921 1252.4485 1264.8338 1285.6592 1294.3397 1296.9160 1303.2876 1307.4329 1324.8147 1336.4675 1344.1641 1344.7892 1358.9424 1371.5978 1377.6089 1387.4187 1390.0873 1401.7064 1406.3233 1450.4470 1458.4438 1466.6431 1469.0851 1476.7315 1482.9252 1494.9455 1513.1961 1643.0575 2623.8033 2960.1037 2970.5782 2971.5228 2982.3098 2984.4606 2985.4018 2987.0026 3032.6117 3040.0036 3054.3727 3058.5252 3060.5640 3072.4039 3078.9116 3086.4676 3099.7743 3396.7176 3444.0739 3469.3686 3477.1538 3493.1847 3504.2729 5.0364 5.7538 4.3910 3.8556 4.7817 5.8473 5.7504 3.9518 6.2245 4.5719 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