Gaussian 09 GINC-KIMIK2107 CBGUSER 000005611 EM64L-G09RevD.01 14-Apr-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 622.8788100000003 0 1 AuxInfo=1/0/N:22,14,21,10,19,9,17,8,11,15,18,20,12,16,13,2,3,1,7,6,4,5/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCCC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s11;s4s5s8;s10;s2s11;s7s12;s15;s3s16s17;;s6s7s19;s19;s21;s8;s9;s9;s10;s10;s14;s14;s14;s17;s7;s19;s19;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20570.inp" -scrdir="/scratch/" chk=000005611.chk nprocshared=8 mem=21GB #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 000005611 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 40 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 16 17 17 19 19 19 19 21 21 21 22 22 22 12 15 18 13 37 13 20 16 20 32 9 10 13 23 11 24 25 14 26 27 12 15 16 28 29 30 17 18 18 31 20 21 33 34 22 35 36 38 39 40 2.1244 2.097 2.1001 1.3575 0.981 1.2247 1.2265 1.402 1.4004 1.0178 1.5399 1.5398 1.5229 1.0975 1.5103 1.0941 1.0958 1.5237 1.0971 1.0966 1.3895 1.3897 1.3948 1.0948 1.095 1.0932 1.3948 1.3948 1.3949 1.0881 1.5239 1.5271 1.0969 1.0969 1.5223 1.0966 1.0966 1.0946 1.0944 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 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 13 16 16 20 9 9 9 10 10 13 8 8 8 11 11 24 8 8 8 14 14 26 9 9 12 1 1 11 4 4 5 10 10 10 28 28 29 2 2 11 7 7 12 15 15 18 3 3 16 20 20 20 21 21 33 6 6 7 19 19 19 22 22 35 21 21 21 38 38 39 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 20 32 32 10 13 23 13 23 23 11 24 25 24 25 25 14 26 27 26 27 27 12 15 15 11 16 16 5 8 8 28 29 30 29 30 30 11 17 17 12 18 18 18 31 31 16 17 17 21 33 34 33 34 34 7 19 19 22 35 36 35 36 36 38 39 40 39 40 40 111.8892 127.9866 114.2761 117.0858 110.2348 109.4736 111.3784 110.0688 107.682 107.9597 113.2263 110.5528 110.3115 110.7587 111.3795 99.8388 112.6724 110.4242 109.3861 108.7917 108.52 106.8611 120.0694 119.181 120.7495 120.2119 120.1642 119.624 122.839 112.6835 124.4688 110.9208 109.7918 112.4247 107.8143 108.3978 107.3196 122.7974 117.5705 119.6321 120.3645 119.6337 120.0019 119.9881 119.9946 120.0173 122.5729 117.4227 120.0045 113.9042 107.9161 107.9425 109.6557 109.5475 107.6767 126.8721 122.1302 110.9863 112.5413 109.6478 109.6478 109.0959 109.1167 106.613 110.9038 110.2815 110.899 108.16 108.3379 108.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 20 20 32 32 16 16 32 32 10 10 10 13 13 13 23 23 23 9 9 9 13 13 13 23 23 23 9 9 10 10 23 23 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 15 15 9 9 12 12 1 1 11 11 2 2 11 11 7 7 12 12 15 15 31 31 21 21 33 33 34 34 20 20 20 33 33 33 34 34 34 19 19 19 35 35 35 36 36 36 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 13 13 16 16 16 16 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 5 8 12 18 12 18 6 19 6 19 11 24 25 11 24 25 11 24 25 14 26 27 14 26 27 14 26 27 4 5 4 5 4 5 12 15 12 15 12 15 28 29 30 28 29 30 28 29 30 1 16 1 16 2 17 2 17 7 18 7 18 18 31 18 31 3 17 3 17 3 16 3 16 6 7 6 7 6 7 22 35 36 22 35 36 22 35 36 38 39 40 38 39 40 38 39 40 -0.5982 -179.563 -89.988 90.0107 80.3955 -99.6059 -1.2223 179.998 -171.3739 9.8463 -158.4337 -33.4871 75.9863 80.3513 -154.7022 -45.2288 -38.966 85.9805 -164.546 -178.5609 -56.685 60.6471 -57.7014 64.1746 -178.4934 59.7519 -178.3722 -61.0401 -91.6847 89.3702 146.9999 -31.9452 29.7191 -149.226 89.9906 -89.9925 -34.8446 145.1723 -145.0039 35.013 -55.322 -174.3774 66.2309 -178.1168 62.8279 -56.5638 65.9642 -53.0912 -172.4829 0.0137 -179.9991 179.9965 -0.0162 0.0055 -179.9994 -179.9776 0.0175 -0.0053 179.9961 -179.9926 0.0088 179.9838 0.0067 -0.0115 -179.9886 0.0095 179.9984 -179.9918 -0.003 179.9938 0.0043 -0.0292 179.9814 1.1487 179.996 -120.855 57.9923 123.0334 -58.1193 179.9664 -58.4128 58.3191 -58.9949 62.626 179.3578 58.9727 -179.4065 -62.6746 -60.2198 179.9899 60.2009 177.8461 58.0558 -61.7332 61.7288 -58.0614 -177.8504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 13695 NPrTT= 67266 LenC2= 11784 LenP2D= 36801. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 3.97D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00182 0.00273 0.00338 0.00351 0.00400 0.00450 0.00495 0.01019 0.01341 0.01463 0.01732 0.01894 0.02053 0.02091 0.02160 0.02178 0.02250 0.02433 0.02819 0.02983 0.03616 0.03679 0.03881 0.03915 0.04200 0.04342 0.04707 0.04847 0.04876 0.05227 0.05428 0.05508 0.05532 0.05597 0.05601 0.05792 0.05855 0.08305 0.08411 0.08966 0.09637 0.12123 0.12266 0.12739 0.13019 0.13386 0.14035 0.14112 0.15678 0.15814 0.15946 0.15992 0.15997 0.16002 0.16023 0.16045 0.16093 0.17303 0.18334 0.20042 0.20697 0.21661 0.22014 0.22848 0.23281 0.23983 0.24410 0.24885 0.25038 0.25068 0.25212 0.25367 0.25732 0.27846 0.29095 0.29509 0.29877 0.30087 0.30226 0.30290 0.30831 0.33354 0.33870 0.33990 0.34022 0.34048 0.34073 0.34109 0.34130 0.34231 0.34248 0.34279 0.34286 0.34312 0.34373 0.34484 0.34613 0.35034 0.37538 0.40293 0.43925 0.44604 0.45021 0.45584 0.46037 0.49098 0.50589 0.51148 0.52196 0.52714 0.59761 0.88763 0.92614 RFO step: Lambda=-1.90306974D-08. 1 2 0.00075555 0.00000052 0.00000031 0.00000005 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 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 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 4.09924 4.08486 4.04523 2.64658 1.88285 2.36445 2.38049 2.69379 2.66045 1.93303 2.97242 2.92717 2.88049 2.08791 2.87046 2.08942 2.08638 2.91586 2.09158 2.09392 2.69378 2.69279 2.69236 2.09065 2.08786 2.08701 2.66362 2.68317 2.66022 2.06250 2.89353 2.92363 2.09399 2.09688 2.91444 2.09234 2.08807 2.09107 2.08810 2.09124 1.91169 2.15549 2.05962 2.05712 1.92231 1.92219 1.89543 1.93087 1.91410 1.87808 2.00704 1.85332 1.89712 1.90528 1.92693 1.86801 1.97935 1.90223 1.88078 1.91360 1.91130 1.87344 2.12531 2.14629 2.01156 2.09194 2.02651 2.16469 2.13030 1.94330 2.20955 1.94159 1.93168 1.93992 1.88153 1.88986 1.87685 2.12699 2.01330 2.14282 2.11695 2.11629 2.04977 2.08880 2.10028 2.09389 2.11498 2.05881 2.10838 1.95771 1.93904 1.87305 1.92484 1.89918 1.86655 2.13248 2.15525 1.99533 1.95729 1.90728 1.88861 1.92014 1.92971 1.85784 1.93848 1.93694 1.94621 1.87971 1.88024 1.87943 -0.04195 3.09106 -1.90673 1.25603 1.07274 -2.04769 -0.05276 3.07252 -3.03244 0.09284 -2.85079 -0.74192 1.26251 1.29807 -2.87624 -0.87181 -0.75443 1.35444 -2.92431 3.05316 -1.09314 0.93459 -1.10084 1.03605 3.06378 0.96811 3.10499 -1.15047 -1.57460 1.55792 2.57932 -0.57134 0.48861 -2.66205 1.36678 -1.78172 -0.71341 2.42127 -2.76230 0.37238 -1.00266 -3.09401 1.10479 -3.13323 1.05860 -1.02578 1.09871 -0.99264 -3.07703 0.01777 -3.13296 -3.11741 0.01504 -0.01243 -3.14035 3.12266 -0.00525 -0.01495 3.10626 3.13547 -0.02651 -3.12084 -0.00139 0.00789 3.12735 0.05703 -3.13386 -3.06418 0.02811 3.07419 -0.01965 -0.04534 -3.13919 -0.69276 2.46538 -2.85612 0.30203 1.39224 -1.73280 3.01854 -1.13071 0.88548 -1.09339 1.04055 3.05674 0.94889 3.08284 -1.18416 -1.05513 3.13755 1.04225 3.10144 1.01093 -1.08437 1.05435 -1.03615 -3.13145 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 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 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00010 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00003 -0.00003 0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00002 -0.00007 0.00002 0.00005 0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00009 -0.00007 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00004 0.00003 -0.00004 -0.00005 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00008 0.00006 -0.00030 -0.00027 -0.00083 -0.00080 0.00013 -0.00002 0.00066 0.00050 -0.00003 0.00000 0.00004 0.00004 0.00008 0.00011 0.00000 0.00004 0.00007 0.00031 0.00030 0.00029 0.00025 0.00025 0.00023 0.00026 0.00025 0.00024 -0.00056 -0.00059 -0.00053 -0.00055 -0.00052 -0.00054 -0.00015 -0.00006 -0.00017 -0.00008 -0.00017 -0.00008 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00017 0.00010 0.00008 0.00001 -0.00021 -0.00015 -0.00012 -0.00007 0.00001 -0.00002 0.00008 0.00005 0.00011 0.00009 0.00005 0.00003 -0.00021 -0.00009 -0.00019 -0.00006 0.00013 0.00001 0.00015 0.00003 -0.00105 -0.00090 -0.00111 -0.00096 -0.00110 -0.00095 -0.00032 -0.00034 -0.00031 -0.00027 -0.00030 -0.00027 -0.00027 -0.00030 -0.00027 -0.00004 -0.00004 0.00000 -0.00006 -0.00006 -0.00002 -0.00006 -0.00006 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00007 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00005 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00006 -0.00008 0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00002 0.00005 -0.00004 0.00022 0.00030 0.00005 0.00013 -0.00010 0.00001 0.00006 0.00017 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00006 -0.00005 -0.00004 0.00027 0.00027 0.00026 0.00027 0.00028 0.00027 0.00028 0.00028 0.00027 -0.00011 -0.00020 -0.00010 -0.00018 -0.00009 -0.00018 0.00004 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 -0.00007 -0.00009 -0.00004 -0.00006 -0.00004 0.00003 -0.00007 0.00000 0.00013 0.00005 0.00014 0.00006 0.00011 0.00007 0.00004 0.00000 0.00004 -0.00009 0.00012 -0.00001 -0.00016 -0.00004 -0.00012 0.00001 0.00009 -0.00002 0.00002 -0.00010 0.00008 -0.00003 -0.00071 -0.00061 -0.00062 -0.00066 -0.00056 -0.00057 -0.00067 -0.00057 -0.00058 0.00034 0.00035 0.00035 0.00023 0.00024 0.00024 0.00023 0.00024 0.00024 0.00011 0.00005 0.00000 0.00004 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00003 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00006 0.00001 -0.00005 -0.00001 0.00000 0.00004 -0.00006 0.00000 0.00003 -0.00004 0.00003 0.00006 0.00004 -0.00008 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00007 0.00000 -0.00007 0.00003 -0.00008 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00009 -0.00007 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00008 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00006 0.00008 -0.00011 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00006 0.00000 0.00001 -0.00005 0.00013 0.00002 -0.00008 0.00003 -0.00077 -0.00067 0.00003 -0.00001 0.00072 0.00068 -0.00008 -0.00004 0.00001 0.00001 0.00005 0.00010 -0.00006 -0.00001 0.00004 0.00058 0.00058 0.00056 0.00053 0.00052 0.00051 0.00053 0.00053 0.00051 -0.00068 -0.00079 -0.00062 -0.00073 -0.00061 -0.00072 -0.00011 -0.00005 -0.00015 -0.00009 -0.00013 -0.00007 0.00007 0.00005 0.00006 0.00010 0.00007 0.00008 0.00006 0.00004 0.00005 0.00010 0.00001 0.00004 -0.00004 -0.00025 -0.00012 -0.00019 -0.00007 0.00014 0.00003 0.00021 0.00011 0.00022 0.00015 0.00010 0.00003 -0.00017 -0.00018 -0.00007 -0.00008 -0.00003 -0.00002 0.00003 0.00004 -0.00096 -0.00092 -0.00109 -0.00105 -0.00102 -0.00098 -0.00102 -0.00095 -0.00094 -0.00093 -0.00086 -0.00085 -0.00094 -0.00087 -0.00085 0.00030 0.00031 0.00035 0.00017 0.00018 0.00022 0.00017 0.00019 0.00022 4.09936 4.08491 4.04523 2.64663 1.88287 2.36446 2.38051 2.69382 2.66044 1.93302 2.97244 2.92722 2.88048 2.08789 2.87052 2.08942 2.08639 2.91585 2.09159 2.09392 2.69383 2.69282 2.69239 2.09066 2.08787 2.08704 2.66363 2.68319 2.66023 2.06251 2.89356 2.92363 2.09400 2.09691 2.91447 2.09236 2.08808 2.09107 2.08811 2.09126 1.91168 2.15544 2.05963 2.05707 1.92230 1.92219 1.89547 1.93080 1.91410 1.87811 2.00699 1.85335 1.89718 1.90532 1.92685 1.86802 1.97933 1.90221 1.88076 1.91362 1.91134 1.87344 2.12538 2.14629 2.01150 2.09197 2.02644 2.16475 2.13031 1.94330 2.20954 1.94161 1.93171 1.93993 1.88152 1.88984 1.87682 2.12699 2.01328 2.14285 2.11704 2.11621 2.04975 2.08882 2.10028 2.09387 2.11497 2.05883 2.10837 1.95774 1.93905 1.87299 1.92492 1.89915 1.86652 2.13247 2.15525 1.99534 1.95736 1.90737 1.88849 1.92012 1.92967 1.85786 1.93847 1.93693 1.94627 1.87971 1.88025 1.87937 -0.04182 3.09108 -1.90681 1.25606 1.07196 -2.04836 -0.05273 3.07251 -3.03172 0.09352 -2.85088 -0.74196 1.26253 1.29808 -2.87619 -0.87171 -0.75449 1.35443 -2.92427 3.05374 -1.09256 0.93515 -1.10031 1.03657 3.06428 0.96864 3.10552 -1.14996 -1.57528 1.55713 2.57870 -0.57207 0.48800 -2.66277 1.36667 -1.78178 -0.71356 2.42118 -2.76243 0.37231 -1.00258 -3.09397 1.10485 -3.13313 1.05867 -1.02570 1.09878 -0.99261 -3.07698 0.01786 -3.13295 -3.11737 0.01500 -0.01268 -3.14047 3.12247 -0.00532 -0.01481 3.10629 3.13568 -0.02640 -3.12062 -0.00124 0.00799 3.12738 0.05686 -3.13404 -3.06425 0.02804 3.07416 -0.01968 -0.04531 -3.13915 -0.69372 2.46446 -2.85721 0.30098 1.39122 -1.73378 3.01751 -1.13166 0.88455 -1.09433 1.03969 3.05589 0.94796 3.08197 -1.18501 -1.05483 3.13786 1.04259 3.10161 1.01112 -1.08415 1.05453 -1.03597 -3.13123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004541 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.806734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 16 17 17 19 19 19 19 21 21 21 22 22 22 12 15 18 13 37 13 20 16 20 32 9 10 13 23 11 24 25 14 26 27 12 15 16 28 29 30 17 18 18 31 20 21 33 34 22 35 36 38 39 40 2.1692 2.1616 2.1406 1.4005 0.9964 1.2512 1.2597 1.4255 1.4078 1.0229 1.5729 1.549 1.5243 1.1049 1.519 1.1057 1.1041 1.543 1.1068 1.1081 1.4255 1.425 1.4247 1.1063 1.1048 1.1044 1.4095 1.4199 1.4077 1.0914 1.5312 1.5471 1.1081 1.1096 1.5423 1.1072 1.105 1.1065 1.105 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 16 20 9 9 9 10 10 13 8 8 8 11 11 24 8 8 8 14 14 26 9 9 12 1 1 11 4 4 5 10 10 10 28 28 29 2 2 11 7 7 12 15 15 18 3 3 16 20 20 20 21 21 33 6 6 7 19 19 19 22 22 35 21 21 21 38 38 39 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 20 32 32 10 13 23 13 23 23 11 24 25 24 25 25 14 26 27 26 27 27 12 15 15 11 16 16 5 8 8 28 29 30 29 30 30 11 17 17 12 18 18 18 31 31 16 17 17 21 33 34 33 34 34 7 19 19 22 35 36 35 36 36 38 39 40 39 40 40 109.5319 123.5007 118.0074 117.8643 110.1404 110.1334 108.6003 110.6306 109.6698 107.6059 114.9946 106.1873 108.6967 109.1644 110.4052 107.0293 113.4086 108.9899 107.7607 109.6412 109.5092 107.3399 121.7715 122.9733 115.2541 119.8595 116.1107 124.0279 122.0572 111.3428 126.5979 111.2452 110.6769 111.1495 107.8036 108.2809 107.5356 121.8676 115.3538 122.7744 121.2922 121.2542 117.443 119.6795 120.3374 119.971 121.1797 117.9611 120.8012 112.1688 111.0989 107.318 110.2853 108.815 106.9457 122.182 123.4869 114.3241 112.1447 109.2792 108.2093 110.016 110.564 106.4462 111.0669 110.9785 111.5098 107.6994 107.7298 107.6832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 20 20 32 32 16 16 32 32 10 10 10 13 13 13 23 23 23 9 9 9 13 13 13 23 23 23 9 9 10 10 23 23 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 15 15 9 9 12 12 1 1 11 11 2 2 11 11 7 7 12 12 15 15 31 31 21 21 33 33 34 34 20 20 20 33 33 33 34 34 34 19 19 19 35 35 35 36 36 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 13 13 16 16 16 16 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 8 12 18 12 18 6 19 6 19 11 24 25 11 24 25 11 24 25 14 26 27 14 26 27 14 26 27 4 5 4 5 4 5 12 15 12 15 12 15 28 29 30 28 29 30 28 29 30 1 16 1 16 2 17 2 17 7 18 7 18 18 31 18 31 3 17 3 17 3 16 3 16 6 7 6 7 6 7 22 35 36 22 35 36 22 35 36 38 39 40 38 39 40 38 39 -2.4034 177.1046 -109.2474 71.9654 61.4633 -117.3239 -3.0229 176.0425 -173.746 5.3194 -163.3385 -42.5091 72.3367 74.374 -164.7966 -49.9508 -43.2255 77.6039 -167.5503 174.9331 -62.6323 53.5479 -63.0734 59.3612 175.5415 55.4684 177.9029 -65.9168 -90.2181 89.2625 147.7843 -32.7351 27.9952 -152.5242 78.311 -102.0851 -40.8754 138.7284 -158.2681 21.3358 -57.448 -177.2738 63.2998 -179.5208 60.6533 -58.7731 62.9516 -56.8742 -176.3006 1.018 -179.5054 -178.6146 0.862 -0.7125 -179.9286 178.9152 -0.301 -0.8563 177.9754 179.6492 -1.519 -178.8111 -0.0795 0.4523 179.1838 3.2674 -179.5571 -175.5648 1.6107 176.1383 -1.1259 -2.598 -179.8622 -39.6923 141.2561 -163.6435 17.3049 79.7696 -99.2819 172.9494 -64.7847 50.7345 -62.6469 59.619 175.1382 54.3676 176.6335 -67.8473 -60.4547 179.7681 59.7163 177.6994 57.9222 -62.1296 60.41 -59.3672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 622.8788100000003 AuxInfo=1/0/N:22,14,21,10,19,9,17,8,11,15,18,20,12,16,13,2,3,1,7,6,4,5/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCCC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s11;s4s5s8;s10;s2s11;s7s12;s15;s3s16s17;;s6s7s19;s19;s21;s8;s9;s9;s10;s10;s14;s14;s14;s17;s7;s19;s19;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112165 0.000000 6.123402 5.955746 0.000000 5.472558 3.094386 6.618661 0.000000 6.180538 3.357502 8.351685 2.268382 0.000000 4.153436 7.201299 4.155830 6.106714 7.954374 0.000000 3.232385 6.287175 3.265526 6.174284 7.647376 2.350861 0.000000 3.793334 3.829862 7.136753 2.399258 2.435222 6.012731 5.658055 0.000000 3.258438 3.292023 6.387883 3.214930 3.247255 5.886596 4.939315 1.539906 0.000000 4.300759 5.040774 8.575506 3.650837 2.857437 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8.837800 7.473606 10.652424 11.253843 9.368035 6.632993 8.754705 7.409891 2.833181 4.212394 2.197700 1.106547 8.969362 9.766288 10.853524 11.880168 10.597659 10.418868 12.023825 11.765372 9.441558 5.278224 3.225210 2.565863 3.110152 2.549850 10.538765 0.000000 8.185013 11.894526 6.782913 10.624139 12.741464 5.046030 5.860903 10.937679 10.715333 12.055705 9.539926 8.227286 11.516588 12.491495 9.829844 7.149668 8.987878 7.627802 3.525686 4.740237 2.195393 1.104973 10.029254 10.743022 11.656293 12.966439 11.815169 11.717133 13.334024 12.925174 9.502017 5.933863 3.846025 3.776546 2.524771 2.541101 11.194663 1.785741 0.000000 7.224996 11.431122 6.528701 10.421233 12.368639 5.018752 5.091570 10.357049 9.984567 11.376032 8.871844 7.487114 11.132849 11.936912 9.298435 6.490908 8.557586 7.153953 2.834155 4.289083 2.203353 1.106635 9.496097 9.853621 10.929682 12.262383 10.996464 11.208777 12.710097 12.494348 9.180146 4.876202 2.663071 3.102049 2.560432 3.117368 11.105170 1.787430 1.785628 0.000000 0.1343023 0.0825169 0.0564368 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13695 NPrTT= 67266 LenC2= 11743 LenP2D= 36416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 4.41D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -895.481124904115 -894.986617334533 0.494507569582 -895.549248949282 -0.562631614749 -895.731230036200 -0.181981086918 -895.932631924953 -0.201401888753 -895.963521800214 -0.030889875261 -895.967309044261 -0.003787244047 -895.968390340254 -0.001081295993 -895.968442291273 -0.000051951019 -895.968463456662 -0.000021165389 -895.968468280510 -0.000004823848 -895.968469074812 -0.000000794303 -895.968469202280 -0.000000127468 -895.968469205548 -0.000000003268 -895.968469206680 -0.000000001132 -895.968469206725 -0.000000000045 -895.968469206767 -0.000000000042 -895.968469206755 0.000000000012 -895.968469207 18 8.690781077923e+02 -5.439676327108e+03 1.992320320788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862654. IVT= 223499 IEndB= 223499 NGot= 2818572288 MDV= 2251497505 LenX= 2251497505 LenY= 2251429983 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.56489142e-01 4.22234001e-02 1.11490678e+00 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 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006871190 -0.006869044 0.001577964 0.011458041 0.023010554 0.007367158 -0.011382133 0.005501820 -0.002451985 -0.025265451 -0.002786963 -0.019738517 0.043233734 0.005656273 0.004207033 0.024701779 -0.003575128 -0.039344592 -0.011293288 -0.004993126 0.007312404 0.004994540 -0.006996463 0.000895545 0.000219038 0.003786898 0.010407327 0.004210217 0.001484715 -0.001536839 0.038171632 -0.023265088 0.014879022 0.000228895 0.000403101 0.000091418 -0.018086919 -0.023730371 0.009811033 0.001955250 -0.005706062 -0.000873628 -0.012850667 0.012721944 -0.004726008 -0.016410136 -0.007573599 -0.008237146 0.003424239 0.015651329 -0.005850342 0.008899205 0.009144272 -0.003201412 -0.001597693 -0.001485119 -0.000211153 -0.022041827 0.005220472 0.032071598 0.002683318 -0.000439742 -0.003532661 -0.001356380 -0.000218222 0.000975690 -0.006752924 0.001490806 -0.001248492 -0.006623322 -0.010564718 -0.000971270 0.007002762 0.008074291 -0.004656236 0.003578638 0.004378090 0.003851736 -0.006837503 -0.001077111 0.003986046 -0.004912761 -0.003032463 -0.005411416 0.003125933 -0.006290457 0.001058548 0.004088644 0.004109349 -0.002818036 -0.000030420 0.002602289 -0.000892522 -0.007530835 -0.000562537 0.002850166 -0.004294709 0.005752860 0.004066057 -0.001088748 -0.003761457 0.008281049 0.002075016 0.002982057 -0.005124123 0.004531135 -0.003447093 -0.002832595 0.007944702 0.006813316 -0.005731075 -0.001190665 -0.004437361 0.006537785 -0.004921888 -0.003358512 -0.003545756 -0.005187262 0.005386200 0.002708227 0.043233734 0.010715510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.998837246356 -895.998879749668 -0.000042503312 -895.998879515419 0.000000234249 -895.998879835837 -0.000000320418 -895.998879870087 -0.000000034250 -895.998879874520 -0.000000004433 -895.998879875117 -0.000000000596 -895.998879875155 -0.000000000038 -895.998879875179 -0.000000000024 -895.998879875 9 8.677593591504e+02 -5.389199143345e+03 1.967893428295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862654. IVT= 223499 IEndB= 223499 NGot= 2818572288 MDV= 2251497505 LenX= 2251497505 LenY= 2251429983 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811444 -18.767623 -18.741521 -14.046779 -10.037253 -10.011719 -9.987653 -9.984461 -9.980070 -9.978611 -9.960845 -9.943521 -9.931405 -9.928195 -9.913892 -9.903825 -9.897388 -9.886769 -9.885021 -1.017165 -0.958049 -0.936878 -0.874801 -0.819041 -0.763842 -0.733981 -0.731362 -0.716395 -0.678393 -0.661397 -0.657519 -0.647665 -0.634551 -0.614244 -0.575101 -0.573500 -0.559257 -0.534628 -0.529371 -0.515700 -0.498916 -0.476883 -0.454957 -0.443911 -0.429207 -0.423955 -0.415116 -0.412229 -0.398585 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0.81432 0.72509 0.60926 0.84488 0.90374 0.90772 0.04854 0.15465 0.16492 1.17426 0.81438 0.72471 0.68530 0.88766 0.89943 0.91508 0.17109 0.19313 0.22002 0.51037 0.22423 0.50783 0.23132 0.50848 0.22031 0.51103 0.25961 0.51429 0.27609 0.51060 0.27549 0.51062 0.27051 0.51025 0.24874 0.51116 0.21228 0.48950 0.18675 0.51358 0.27771 0.50643 0.25749 0.51372 0.27412 0.51055 0.24606 0.47238 0.14762 0.51043 0.27994 0.51074 0.26482 0.51120 0.28173 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 I I I O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.103184 0.130887 0.139452 -0.405078 -0.226245 -0.210154 -0.512928 -0.061046 -0.726786 -0.389315 0.790909 -0.715257 0.151918 -0.710954 -0.613756 0.736771 -0.092647 -0.514597 -0.500672 0.226758 -0.347418 -0.685043 0.265397 0.260850 0.271205 0.229356 0.209625 0.213910 0.218867 0.241013 0.276564 0.323754 0.208717 0.236083 0.212156 0.243388 0.379999 0.209625 0.224437 0.207071 0.00000 -7.18098236e-01 -4.64680853e-01 1.32114222e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8252 -1.1811 3.3580 4.0003 -172.9248 -167.0105 -173.2885 1.3523 -6.6014 -5.7646 -1.8502 4.0641 -2.2139 1.3523 -6.6014 -5.7646 -128.4206 -151.7559 -65.3914 14.4369 -57.0840 17.7754 31.7216 -52.9438 -23.7079 -5.4819 -11482.0983 -4466.1925 -1152.3573 122.6300 37.3481 96.2589 157.2253 -221.3390 208.5829 -2492.4790 -2055.0765 -972.9090 32.2990 -20.5058 49.3297 0 -895.9988799 6.973E-9 8.53E-6 -1.3755875,3.0215599,-1.6459724,1.005433,-4.9079695,-4.2858332 C01 [X(C15H18I3N1O3)] -0.7180982 -0.4646809 1.3211422 @ -0.000011206 -0.000011759 0.000001547 0.000004153 0.000004843 0.000006036 -0.000002890 0.000001150 0.000004708 -0.000016941 0.000000675 -0.000003579 0.000009184 0.000009123 0.000003694 0.000017838 -0.000006175 -0.000017197 -0.000030719 -0.000000307 0.000000900 -0.000014822 -0.000000402 -0.000013393 0.000017672 -0.000008518 0.000007492 0.000007643 -0.000010681 -0.000002384 0.000027111 0.000004882 0.000005922 -0.000003707 0.000008037 -0.000006799 0.000008415 -0.000022488 0.000002408 -0.000005257 0.000007766 0.000002004 -0.000006701 -0.000000063 -0.000000414 0.000004900 -0.000016684 -0.000002516 0.000004531 0.000003204 0.000000892 -0.000009348 0.000007607 0.000002128 -0.000008861 0.000006965 -0.000015728 0.000001001 0.000022280 0.000030317 0.000002023 0.000000920 0.000009789 0.000005184 -0.000000557 -0.000001642 0.000001703 0.000000556 -0.000000769 0.000003741 0.000000472 -0.000000807 -0.000002415 0.000008429 0.000003348 -0.000000344 0.000001066 -0.000001332 -0.000000978 -0.000001636 -0.000003697 -0.000001886 -0.000001226 -0.000007864 0.000003719 -0.000004109 -0.000008301 0.000003305 0.000001492 -0.000011838 -0.000000052 0.000001468 0.000003563 0.000003517 -0.000009565 -0.000005553 0.000006793 -0.000001898 0.000008501 -0.000002351 -0.000009822 0.000005721 -0.000006811 0.000003764 0.000005130 0.000005413 0.000005086 0.000000167 0.000001956 0.000004998 -0.000005804 0.000000680 -0.000001077 0.000000507 -0.000005179 0.000001973 0.000000385 -0.000010015 0.000000213 0.000004458 622.8788100000003 AuxInfo=1/0/N:22,14,21,10,19,9,17,8,11,15,18,20,12,16,13,2,3,1,7,6,4,5/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCCC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s11;s4s5s8;s10;s2s11;s7s12;s15;s3s16s17;;s6s7s19;s19;s21;s8;s9;s9;s10;s10;s14;s14;s14;s17;s7;s19;s19;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000005611 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 622.8788100000003 0 1 AuxInfo=1/0/N:22,14,21,10,19,9,17,8,11,15,18,20,12,16,13,2,3,1,7,6,4,5/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCCC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s11;s4s5s8;s10;s2s11;s7s12;s15;s3s16s17;;s6s7s19;s19;s21;s8;s9;s9;s10;s10;s14;s14;s14;s17;s7;s19;s19;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23218.inp" -scrdir="/scratch/" chk=000005611-Freq.chk nprocshared=8 mem=21GB #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 000005611 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 40 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000460 0.000088 0.126594 0.027312 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.066021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1657.5474889292 259 585 259 80 80 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 40 40 40 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 0 622.8788100000003 AuxInfo=1/0/N:22,14,21,10,19,9,17,8,11,15,18,20,12,16,13,2,3,1,7,6,4,5/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCCC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s11;s4s5s8;s10;s2s11;s7s12;s15;s3s16s17;;s6s7s19;s19;s21;s8;s9;s9;s10;s10;s14;s14;s14;s17;s7;s19;s19;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.273610 0.000000 6.156050 6.034393 0.000000 5.093468 3.909241 6.758118 0.000000 6.129756 3.864005 8.481214 2.321019 0.000000 4.620751 7.063564 3.575404 5.658857 7.800914 0.000000 3.204120 6.415871 3.325786 5.899052 7.601903 2.336243 0.000000 3.699406 4.251512 7.366394 2.416360 2.482564 6.274646 5.687957 0.000000 3.357626 3.439107 6.534396 3.245010 3.325264 6.119877 5.054714 1.572938 0.000000 4.361533 5.354383 8.817378 3.695699 2.930994 7.613741 6.894997 1.548995 2.559566 0.000000 3.133148 3.155243 5.015888 3.299558 4.177389 4.891796 3.812618 2.607784 1.518984 3.924103 0.000000 2.169227 4.454395 4.439921 4.047453 5.324015 3.840079 2.484284 3.377924 2.572843 4.615656 1.425487 0.000000 5.001953 3.753214 7.535081 1.400513 1.251212 6.614832 6.427500 1.524289 2.539320 2.527187 3.222828 4.214564 0.000000 5.226735 6.515751 9.814069 4.047793 3.338681 8.159932 7.783422 2.584446 3.957426 1.543005 5.159219 5.704997 3.081495 0.000000 4.443096 2.161617 4.400337 3.494466 4.411501 5.085898 4.258268 3.596052 2.587252 4.975931 1.424962 2.407434 3.662921 6.171057 0.000000 3.075025 4.990711 3.121788 4.818595 6.400372 2.868811 1.425495 4.676484 3.904770 5.996724 2.516921 1.424735 5.289294 7.007580 2.832818 0.000000 4.965956 3.044458 3.064290 4.343088 5.632186 4.427576 3.766994 4.821800 3.890663 6.266476 2.488340 2.798088 4.836296 7.385633 1.409527 2.458605 0.000000 4.414946 4.391236 2.140642 4.935178 6.512189 3.294626 2.479585 5.259882 4.396961 6.693104 2.878059 2.431155 5.534013 7.746984 2.435863 1.419872 1.407726 0.000000 4.721947 8.752041 4.636561 7.604485 9.537193 2.461677 2.470308 7.574840 7.247737 8.677171 6.131130 4.764521 8.303979 9.279754 6.612329 3.827723 6.010191 4.653794 0.000000 4.027313 7.286459 3.583298 6.216014 8.179482 1.259704 1.407849 6.370912 6.019891 7.610618 4.803677 3.530081 6.967630 8.283033 5.173399 2.495888 4.563452 3.257043 1.531189 0.000000 6.224152 9.717413 4.910348 8.551249 10.628114 2.955699 3.718599 8.839003 8.560302 10.017374 7.353889 6.061799 9.409277 10.550934 7.640803 4.967382 6.843151 5.484680 1.547117 2.554580 0.000000 7.151391 11.176932 6.339929 9.900707 11.947673 4.415312 4.976263 10.041368 9.799440 11.110298 8.675762 7.323929 10.710825 11.576102 9.069107 6.320126 8.320611 6.943390 2.563388 3.923724 1.542256 0.000000 3.083505 4.919482 7.047917 2.448061 3.283045 5.479666 5.071600 1.104873 2.191697 2.184552 2.735206 3.042893 2.136120 2.799639 3.842998 4.250884 4.852860 5.017732 6.730672 5.594341 7.979967 9.134588 0.000000 2.901988 4.354929 6.964250 4.218225 4.188294 6.462382 5.099806 2.160168 1.105674 2.606853 2.152329 2.752369 3.449161 4.065937 3.385087 4.142704 4.573370 4.865735 7.224898 6.161172 8.638163 9.766916 2.595302 0.000000 4.406808 2.830601 6.985690 3.589153 3.074309 6.990428 5.915390 2.192368 1.104066 2.887612 2.166959 3.451897 2.688083 4.327481 2.715670 4.664225 4.112388 4.898461 8.204356 6.929722 9.481474 10.761472 3.086110 1.776651 0.000000 5.193950 5.102772 9.271285 4.110458 2.715842 8.419527 7.609541 2.177200 2.803810 1.106817 4.283763 5.209563 2.755473 2.180367 5.147737 6.590904 6.522181 7.135072 9.545653 8.419621 10.885920 12.024982 3.091478 2.906663 2.691510 0.000000 3.827558 5.897789 8.883862 4.518515 3.984924 7.646927 6.672713 2.162012 2.709362 1.108053 4.039566 4.501216 3.467885 2.179588 5.266266 5.912729 6.507915 6.774023 8.400174 7.467508 9.819874 10.820235 2.530332 2.289336 3.185360 1.784339 0.000000 4.822208 6.993378 9.598431 4.098903 3.997325 7.585975 7.361751 2.838398 4.261861 2.200445 5.246457 5.532550 3.456549 1.106324 6.341398 6.750477 7.429162 7.606261 8.618417 7.719104 9.857315 10.811091 2.602126 4.327403 4.861196 3.108546 2.555174 0.000000 5.899794 7.358101 10.805464 5.130373 4.160237 9.148621 8.661718 3.538297 4.746502 2.192137 6.054056 6.586995 4.088099 1.104847 7.104638 7.929927 8.359170 8.719024 10.120482 9.200569 11.433015 12.391370 3.804668 4.678337 5.024501 2.532331 2.506781 1.786645 0.000000 5.988232 6.365684 10.004259 3.706117 2.768601 8.417649 8.260156 2.881564 4.342057 2.197782 5.468472 6.157000 2.789760 1.104400 6.279164 7.391587 7.482741 7.972307 9.781613 8.690028 10.967699 12.062119 3.192655 4.691212 4.564895 2.527172 3.105152 1.791693 1.782042 0.000000 6.057066 3.058498 3.104674 4.913716 6.107885 5.084169 4.646651 5.667678 4.761787 7.107172 3.470528 3.889422 5.464707 8.209911 2.175326 3.445301 1.091430 2.169793 6.759011 5.329768 7.424534 8.926843 5.779702 5.505714 4.801452 7.263390 7.428797 8.311453 9.190536 8.205880 0.000000 3.097911 6.958792 3.955511 6.627037 8.158252 3.226283 1.022917 6.082438 5.341007 7.140475 4.234726 2.871913 6.997542 8.086246 4.820688 2.108995 4.436021 3.205973 2.566191 2.091543 3.941540 4.971799 5.498327 5.177178 6.202084 7.846362 6.764055 7.670254 8.879357 8.673251 5.327930 0.000000 4.740308 8.954081 4.771275 8.177429 9.963125 3.338875 2.545985 7.893904 7.387688 8.928895 6.286946 4.890334 8.745961 9.653165 6.799814 3.968764 6.206935 4.830341 1.108091 2.189510 2.193203 2.840743 7.125851 7.237049 8.312223 9.751678 8.542982 9.048004 10.439690 10.235031 6.965560 2.219671 0.000000 4.494349 9.147334 5.595577 7.589063 9.490190 2.892485 3.027652 7.436002 7.290565 8.413401 6.349105 4.972298 8.240332 8.874274 7.016602 4.306996 6.600997 5.321158 1.109623 2.141805 2.175353 2.752717 6.503871 7.201680 8.315966 9.355807 8.094075 8.121329 9.662652 9.421454 7.434044 3.055809 1.782099 0.000000 6.682403 9.579713 4.267222 8.820230 10.881949 3.212698 3.810771 9.190953 8.764986 10.446251 7.447811 6.219866 9.696598 11.091759 7.554344 4.968015 6.596918 5.236479 2.179606 2.835967 1.107222 2.184827 8.418703 8.888900 9.607556 11.244240 10.277081 10.476725 12.004648 11.475266 7.053559 4.053580 2.519798 3.089110 0.000000 6.451087 9.632063 5.052766 8.159704 10.336860 2.617925 4.064026 8.703310 8.583262 9.923228 7.392317 6.187080 9.132134 10.341059 7.627825 5.137240 6.840884 5.570242 2.164000 2.707432 1.104957 2.190124 7.807730 8.773202 9.505076 10.811050 9.832003 9.615914 11.262286 10.667371 7.383286 4.507823 3.088494 2.537165 1.771895 0.000000 6.071284 3.971651 7.117121 0.996362 2.401164 6.211752 6.644977 3.285904 4.052796 4.438414 4.067112 4.891804 1.971608 4.669400 3.970710 5.533820 4.712110 5.442957 8.313610 6.890760 9.150194 10.535686 3.423578 5.079608 4.202314 4.700370 5.352091 4.798570 5.712542 4.121211 5.085190 7.430244 8.931799 8.345187 9.367647 8.686310 0.000000 7.030053 11.483782 7.070870 9.872541 11.899351 4.659810 5.297085 9.938192 9.839357 10.911058 8.837800 7.473606 10.652425 11.253843 9.368035 6.632993 8.754705 7.409891 2.833181 4.212394 2.197700 1.106547 8.969362 9.766287 10.853523 11.880168 10.597659 10.418868 12.023825 11.765371 9.441558 5.278223 3.225210 2.565863 3.110152 2.549850 10.538765 0.000000 8.185013 11.894526 6.782913 10.624139 12.741464 5.046030 5.860903 10.937678 10.715332 12.055705 9.539926 8.227286 11.516588 12.491495 9.829844 7.149668 8.987878 7.627802 3.525686 4.740237 2.195393 1.104972 10.029253 10.743021 11.656292 12.966439 11.815169 11.717132 13.334024 12.925173 9.502017 5.933862 3.846024 3.776546 2.524771 2.541100 11.194663 1.785741 0.000000 7.224997 11.431121 6.528701 10.421233 12.368639 5.018752 5.091569 10.357048 9.984567 11.376031 8.871844 7.487113 11.132849 11.936912 9.298435 6.490908 8.557585 7.153952 2.834155 4.289083 2.203352 1.106635 9.496097 9.853620 10.929682 12.262383 10.996464 11.208777 12.710097 12.494348 9.180145 4.876201 2.663070 3.102049 2.560432 3.117367 11.105169 1.787430 1.785627 0.000000 C15H18I3NO3 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 0 622.8788100000003 AuxInfo=1/0/N:22,14,21,10,19,9,17,8,11,15,18,20,12,16,13,2,3,1,7,6,4,5/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCCC3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s11;s4s5s8;s10;s2s11;s7s12;s15;s3s16s17;;s6s7s19;s19;s21;s8;s9;s9;s10;s10;s14;s14;s14;s17;s7;s19;s19;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1343023 0.0825169 0.0564368 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= 13695 NPrTT= 67266 LenC2= 11743 LenP2D= 36416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 4.41D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -895.539141910379 -894.964785394709 0.574356515669 -895.568939499909 -0.604154105200 -895.896113485663 -0.327173985754 -895.963156869174 -0.067043383511 -895.996403107310 -0.033246238136 -895.998193458197 -0.001790350888 -895.998815166057 -0.000621707860 -895.998862743116 -0.000047577058 -895.998868554711 -0.000005811595 -895.998870053066 -0.000001498356 -895.998870178776 -0.000000125710 -895.998870193808 -0.000000015032 -895.998870196122 -0.000000002314 -895.998870196288 -0.000000000166 -895.998870196399 -0.000000000111 -895.998870196366 0.000000000034 -895.998870196 17 8.677597083946e+02 -5.389200248601e+03 1.967894181080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=575863078. IVT= 223923 IEndB= 223923 NGot= 2818572288 MDV= 2251497081 LenX= 2251497081 LenY= 2251429559 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571625 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=575651230. 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= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.53D+02 8.89D+00. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.80D+02 4.22D+00. 120 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.84D-01 7.51D-02. 120 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.32D-04 1.19D-03. 87 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 7.20D-08 1.79D-05. 12 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 5.48D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.61D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.458 -3.976 288.388 -6.504 -16.123 148.577 555.337 -18.166 507.769 -15.988 -54.321 263.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3181.800S 2017-04-14T02:46:46.000+02:00 -18.81144 -18.76762 -18.74152 -14.04678 -10.03725 -10.01171 -9.98765 -9.98446 -9.98006 -9.97860 -9.96084 -9.94351 -9.93139 -9.92819 -9.91389 -9.90381 -9.89739 -9.88677 -9.88501 -1.01716 -0.95805 -0.93688 -0.87480 -0.81903 -0.76383 -0.73398 -0.73135 -0.71639 -0.67838 -0.66140 -0.65751 -0.64765 -0.63455 -0.61423 -0.57509 -0.57349 -0.55925 -0.53463 -0.52937 -0.51570 -0.49891 -0.47688 -0.45495 -0.44391 -0.42920 -0.42395 -0.41511 -0.41223 -0.39858 -0.39558 -0.38473 -0.38056 -0.37206 -0.36971 -0.36822 -0.36044 -0.34870 -0.34358 -0.33633 -0.33398 -0.32961 -0.32735 -0.31474 -0.30876 -0.30358 -0.30087 -0.29874 -0.29302 -0.28890 -0.28751 -0.27587 -0.26143 -0.24920 -0.24595 -0.24514 -0.23819 -0.23353 -0.22553 -0.22201 -0.20985 -0.11069 -0.07767 -0.07564 -0.07044 -0.06584 -0.05350 -0.03161 0.00438 0.01640 0.02274 0.02672 0.03538 0.04186 0.04510 0.04737 0.04947 0.05586 0.07480 0.08069 0.09247 0.09934 0.10884 0.11622 0.12340 0.12891 0.13215 0.13507 0.13941 0.14613 0.14821 0.15042 0.15801 0.16061 0.16826 0.17057 0.17397 0.17794 0.18506 0.18744 0.19364 0.19618 0.20287 0.20984 0.21249 0.21991 0.22427 0.22626 0.23327 0.23733 0.25926 0.27142 0.27266 0.27379 0.27757 0.28287 0.28441 0.29302 0.30059 0.30633 0.30677 0.31543 0.32518 0.33146 0.33590 0.33695 0.34267 0.34608 0.36276 0.36991 0.37662 0.37975 0.38629 0.39465 0.39614 0.40255 0.40916 0.41324 0.42438 0.43345 0.43810 0.44210 0.45247 0.45856 0.47100 0.47377 0.48024 0.48914 0.49844 0.50150 0.50787 0.51904 0.52851 0.53821 0.54975 0.56047 0.57282 0.60509 0.61230 0.62019 0.63747 0.65140 0.67063 0.67871 0.72166 0.73492 0.73971 0.75187 0.78164 0.78780 0.79497 0.81181 0.81898 0.83679 0.84006 0.85328 0.86007 0.87345 0.88568 0.89194 0.90072 0.91707 0.94145 0.96794 0.97347 0.97867 0.98856 0.99126 1.00304 1.00930 1.01792 1.03997 1.04894 1.06615 1.06976 1.08402 1.09682 1.10595 1.11699 1.12224 1.12812 1.16181 1.17389 1.18166 1.20536 1.22889 1.24377 1.25958 1.28007 1.30011 1.34619 1.36581 1.39509 1.42849 1.50261 1.64270 1.71827 1.74392 13.22601 13.84920 14.01084 22.28172 22.40922 22.42524 22.52779 22.54463 22.55063 22.56525 22.62587 22.62849 22.65239 22.65676 22.66522 22.66770 22.67250 22.78356 31.51393 41.46592 41.55507 41.56814 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 I I I O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.103162 0.130821 0.139432 -0.405085 -0.226243 -0.210258 -0.513067 -0.060784 -0.726727 -0.389381 0.790730 -0.715278 0.151908 -0.710918 -0.613574 0.736517 -0.092801 -0.514297 -0.500703 0.227198 -0.347413 -0.685055 0.265308 0.260853 0.271166 0.229349 0.209598 0.213884 0.218854 0.241005 0.276591 0.323757 0.208709 0.236097 0.212135 0.243395 0.379983 0.209622 0.224438 0.207074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I I I O O O N C C C C C C C C C C C C C C C 0.103162 0.130821 0.139432 -0.025102 -0.226243 -0.210258 -0.189310 0.204525 -0.194708 0.049566 0.790730 -0.715278 0.151908 -0.037176 -0.613574 0.736517 0.183789 -0.514297 -0.055897 0.227198 0.108117 -0.043922 0.00000 -6.82339465e-01 7.47925715e-01 -1.20522170e+00 3.42457589e+02 -3.97635845e+00 2.88388152e+02 -6.50418433e+00 -1.61230934e+01 1.48576646e+02 -3.6860 -1.7742 -0.0003 -0.0002 0.0004 5.5193 15.3251 20.3980 22.5694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0845 20.3430 22.5612 26.7538 36.8666 44.5468 49.1884 54.4720 70.9943 77.5901 88.3189 95.5861 101.2093 109.0320 138.9086 160.0463 162.7589 166.7234 170.2069 203.4581 217.9463 234.9328 256.5216 273.6629 277.1877 318.0977 331.4197 355.5612 380.5623 405.5996 415.5438 451.7144 493.4101 511.2626 531.4286 570.1823 580.5809 587.6176 616.1451 638.9319 651.3524 704.8560 724.2072 732.1393 741.0855 747.0817 793.4152 816.8343 869.9224 880.7790 895.0084 905.5751 932.0828 953.1566 984.8865 1003.6852 1013.4074 1039.6031 1056.9097 1060.3950 1083.2853 1101.1317 1106.1961 1129.8529 1161.5886 1167.0595 1221.5818 1226.1890 1238.8020 1250.7240 1263.8019 1274.4754 1276.1502 1306.4662 1311.3741 1318.9719 1337.1975 1341.0813 1352.6047 1372.7891 1392.7102 1395.0381 1411.7517 1436.8146 1442.5203 1455.6368 1470.8301 1475.0930 1477.0735 1479.0403 1485.8269 1488.3568 1519.6936 1545.0154 1639.7834 1656.4601 2968.8873 2972.9327 2980.9335 2983.9449 2995.8829 3003.7918 3022.4035 3028.9233 3044.6223 3049.6740 3067.2657 3076.1490 3076.4354 3077.6440 3087.2643 3182.8318 3506.4807 3521.0825 3.5952 7.6187 6.2239 5.5242 3.9960 4.0163 4.1339 7.9994 5.3928 3.6101 26.5109 2.8329 28.5799 4.3162 6.1503 24.2167 4.1859 4.6615 4.1346 1.9787 2.7510 1.1491 5.0976 2.2484 5.4892 4.0792 4.7785 3.6650 4.7891 3.6947 3.5715 3.7304 1.3491 4.4076 2.9760 3.3645 3.2297 3.0231 1.8552 7.4198 7.3254 4.6798 3.4287 4.9663 1.6123 1.5985 4.3253 1.7223 1.3693 1.4147 1.9974 1.8165 4.7767 2.3073 3.8907 4.0137 8.6159 2.2752 2.4631 2.1255 1.5835 1.9074 2.2726 2.2511 1.5827 2.1969 1.5810 1.3678 1.4908 2.8064 1.3271 1.2295 1.2337 1.5235 2.7088 1.7977 2.7044 1.4088 1.5763 1.7211 1.2151 1.2261 3.2765 1.9001 1.1523 1.0819 1.0905 1.0494 1.0484 1.0431 1.0810 1.0486 7.5989 9.4783 7.1312 8.2024 1.0575 1.0374 1.0376 1.0594 1.0640 1.0606 1.0979 1.0888 1.0962 1.0999 1.0999 1.0989 1.0992 1.1020 1.1002 1.0933 1.0639 1.0768 0.0005 0.0019 0.0019 0.0023 0.0032 0.0047 0.0059 0.0140 0.0160 0.0128 0.1218 0.0153 0.1725 0.0302 0.0699 0.3655 0.0653 0.0763 0.0706 0.0483 0.0770 0.0374 0.1976 0.0992 0.2485 0.2432 0.3092 0.2730 0.4087 0.3581 0.3634 0.4485 0.1935 0.6788 0.4952 0.6445 0.6414 0.6150 0.4150 1.7846 1.8311 1.3699 1.0595 1.5685 0.5217 0.5257 1.6042 0.6771 0.6106 0.6466 0.9427 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