Gaussian 09 GINC-KIMIK2027 CBGUSER 000155902 EM64L-G09RevD.01 31-Aug-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 132.1177 0 1 AuxInfo=1/0/N:11,9,10,8,5,4,7,6,3,2,1/E:(2,3)/CRV:7.3,8.3/rA:29CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s3s6;s1;s2;s2;s6;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19926.inp" -scrdir="/scratch/" chk=000155902.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155902 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 2 4 6 8 3 9 10 5 7 12 5 13 14 15 16 7 11 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5624 1.5583 1.5299 1.5154 1.553 1.5487 1.5418 1.5476 1.5157 1.0911 1.5559 1.0967 1.0953 1.0949 1.0961 1.3445 1.4817 1.0785 1.0955 1.0948 1.0951 1.0962 1.0959 1.0917 1.0962 1.0941 1.0961 1.0949 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 6 1 1 1 3 3 9 2 2 2 5 5 7 1 1 1 5 5 13 3 3 3 4 4 15 1 1 7 3 3 6 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 6 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 6 8 6 8 8 3 9 10 9 10 10 5 7 12 7 12 12 5 13 14 13 14 14 4 15 16 15 16 16 7 11 11 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 102.4535 99.8781 116.4321 104.7395 114.3773 116.8679 91.8654 115.1554 115.6337 113.899 114.2403 106.0182 103.1999 100.5144 115.7553 105.2034 115.8058 114.5165 102.7743 112.3684 112.3728 111.156 110.8546 107.3584 102.6145 111.756 112.6273 110.8474 111.3777 107.6403 106.9806 124.7076 128.2467 107.1555 125.9223 126.8419 111.0277 111.2287 111.5832 107.3938 107.6236 107.7909 110.1507 110.5554 114.743 107.6747 106.8008 106.5976 110.3792 114.1936 110.7535 106.8635 107.6751 106.6735 111.3812 110.5666 110.4836 107.8069 107.8472 108.6471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 4 4 8 8 2 2 2 4 4 4 6 6 6 1 1 1 9 9 9 10 10 10 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 2 2 2 7 7 7 12 12 12 2 2 5 5 12 12 1 1 1 13 13 13 14 14 14 1 1 11 11 1 1 1 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 3 9 10 3 9 10 3 9 10 5 13 14 5 13 14 5 13 14 7 11 7 11 7 11 18 19 20 18 19 20 18 19 20 5 7 12 5 7 12 5 7 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 15 16 4 15 16 4 15 16 6 17 6 17 6 17 3 15 16 3 15 16 3 15 16 3 17 3 17 27 28 29 27 28 29 55.793 -61.7947 173.9087 -51.8408 -169.4285 66.2749 -178.6286 63.7837 -60.5129 -36.1187 -155.6884 83.095 67.7539 -51.8157 -173.0323 -163.0284 77.4019 -43.8147 34.7235 -148.005 -71.0688 106.2026 161.2173 -21.5113 -178.5083 -58.9764 61.4326 -59.1906 60.3413 -179.2496 63.6773 -176.7908 -56.3818 -56.1976 52.3139 176.2409 62.4628 170.9743 -65.0987 -175.4964 -66.9849 56.9421 169.1188 -71.9996 48.5795 64.7933 -176.325 -55.7459 -61.6779 57.2037 177.7828 -169.5097 -49.1012 71.3379 -64.6975 55.7111 176.1501 61.5668 -178.0247 -57.5856 36.3399 -82.4737 156.2051 -68.6099 172.5765 51.2554 163.8697 45.056 -76.2651 -35.3259 147.7575 71.5985 -105.3181 -160.1033 22.9801 0.0911 119.5404 -120.6384 120.4994 -120.0512 -0.23 -120.1755 -0.7262 119.095 0.1677 177.0476 -176.9761 -0.0962 -176.4051 63.7489 -56.5637 0.2714 -119.5745 120.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5184 LenP2D= 18544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.41D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00232 0.00254 0.00585 0.00702 0.01053 0.01608 0.01910 0.02313 0.03127 0.03500 0.03570 0.04368 0.04396 0.04737 0.05136 0.05220 0.05261 0.05300 0.05485 0.05552 0.05578 0.05632 0.05811 0.06205 0.06736 0.06887 0.07023 0.07244 0.07262 0.07801 0.08949 0.09082 0.10905 0.12154 0.13117 0.15321 0.15841 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16034 0.16085 0.16306 0.16584 0.18516 0.21055 0.23704 0.24782 0.25426 0.25974 0.26648 0.27480 0.28997 0.29069 0.30310 0.31463 0.34064 0.34103 0.34120 0.34129 0.34133 0.34141 0.34187 0.34211 0.34234 0.34253 0.34292 0.34309 0.34320 0.34388 0.34610 0.34780 0.34999 0.35700 0.36791 0.50847 RFO step: Lambda=-3.04711989D-07. 1 2 3 0.00100292 0.00000126 0.00000000 0.00000122 0.00000016 0.00000016 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 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 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 3.01118 2.99791 2.92613 2.89088 2.98203 2.92444 2.92538 2.98472 2.89117 2.08322 2.96258 2.08742 2.08985 2.08880 2.08502 2.58004 2.84159 2.06754 2.09090 2.09009 2.09038 2.09163 2.09111 2.08163 2.09155 2.08212 2.09179 2.08679 2.09342 2.09581 1.76039 1.75884 2.05245 1.80497 2.00030 2.04430 1.61142 2.00095 1.99243 1.99967 1.98220 1.87267 1.77595 1.76705 2.02888 1.83112 1.99637 2.03040 1.81202 1.93259 1.92964 1.96509 1.95200 1.87338 1.78827 1.94148 1.93967 1.95022 1.96561 1.87920 1.86706 2.16269 2.24923 1.88315 2.18085 2.21365 1.94390 1.93746 1.94915 1.87220 1.87565 1.88207 1.91940 1.92698 1.98650 1.86993 1.87796 1.87870 1.92196 1.95972 1.93101 1.88561 1.87151 1.89123 1.94488 1.94698 1.94547 1.88479 1.88068 1.85711 0.98398 -1.08355 3.02925 -0.86752 -2.93505 1.17776 -3.11120 1.10446 -1.06592 -0.61944 -2.73253 1.47665 1.19523 -0.91786 -2.99186 -2.84216 1.32794 -0.74607 0.57858 -2.65379 -1.23728 1.81353 2.82753 -0.40485 -3.13410 -1.04913 1.05185 -1.07025 1.01472 3.11570 1.04910 3.13406 -1.04814 -1.00912 0.87625 3.09341 1.05949 2.94486 -1.12117 -3.06312 -1.17774 1.03941 2.97721 -1.24615 0.86880 1.14450 -3.07886 -0.96391 -1.07346 0.98636 3.10131 -3.01409 -0.91216 1.20326 -1.19653 0.90540 3.02082 1.03165 3.13358 -1.03419 0.66040 -1.42574 2.76376 -1.17501 3.02203 0.92835 2.86257 0.77643 -1.31725 -0.60005 2.64810 1.24197 -1.79307 -2.81620 0.43194 -0.01840 2.06163 -2.10372 2.07271 -2.13044 -0.01260 -2.09927 -0.01924 2.09860 0.00838 3.04085 -3.03643 -0.00396 -3.08839 1.08671 -0.98659 -0.05840 -2.16648 2.04341 0.00004 -0.00008 0.00007 0.00002 0.00007 0.00002 0.00000 -0.00008 0.00012 0.00006 0.00012 0.00005 0.00006 0.00006 0.00004 0.00002 0.00003 0.00008 0.00005 0.00007 0.00005 0.00004 0.00003 0.00005 0.00006 0.00005 0.00004 0.00008 0.00007 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00011 0.00007 -0.00005 -0.00002 0.00012 0.00012 0.00003 0.00014 -0.00001 -0.00005 0.00004 0.00002 0.00004 0.00003 0.00000 0.00005 0.00005 0.00003 0.00003 0.00003 0.00002 0.00002 0.00007 0.00002 0.00005 0.00003 0.00004 0.00001 0.00002 0.00015 -0.00002 -0.00011 0.00015 -0.00007 -0.00005 -0.00015 0.00006 0.00011 -0.00009 0.00002 0.00004 -0.00003 0.00017 -0.00011 0.00013 -0.00003 -0.00009 -0.00006 0.00018 0.00006 -0.00002 -0.00011 -0.00004 -0.00006 0.00010 0.00009 -0.00007 -0.00007 0.00001 -0.00006 0.00004 0.00000 -0.00008 0.00012 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00006 0.00002 0.00002 -0.00005 -0.00002 0.00002 0.00009 0.00003 -0.00009 0.00001 -0.00006 0.00000 -0.00002 0.00005 -0.00002 -0.00004 0.00003 -0.00009 0.00008 -0.00011 -0.00027 -0.00010 -0.00030 -0.00012 0.00005 -0.00014 0.00036 0.00033 0.00022 0.00042 0.00039 0.00028 0.00042 0.00039 0.00029 0.00062 0.00039 0.00043 0.00019 0.00043 0.00020 -0.00013 -0.00011 -0.00012 -0.00005 -0.00004 -0.00005 0.00005 0.00007 0.00006 -0.00023 -0.00005 -0.00010 -0.00027 -0.00009 -0.00015 -0.00027 -0.00010 -0.00015 0.00021 0.00026 0.00029 0.00042 0.00047 0.00050 0.00043 0.00048 0.00050 0.00015 0.00011 0.00011 0.00003 -0.00001 -0.00001 -0.00004 -0.00008 -0.00008 0.00052 0.00059 0.00044 0.00032 0.00038 0.00024 0.00035 0.00042 0.00027 0.00043 -0.00010 0.00049 -0.00004 0.00050 -0.00004 -0.00053 -0.00048 -0.00056 -0.00036 -0.00031 -0.00039 -0.00051 -0.00045 -0.00054 -0.00065 -0.00010 -0.00041 0.00015 0.00004 0.00007 0.00002 -0.00025 -0.00022 -0.00027 0.00000 -0.00018 0.00000 0.00009 0.00015 -0.00006 -0.00011 -0.00020 0.00013 0.00014 0.00032 0.00007 0.00009 0.00007 0.00006 0.00007 0.00002 0.00009 0.00008 0.00010 0.00010 0.00007 0.00004 0.00008 0.00011 0.00009 0.00007 0.00014 0.00009 0.00009 0.00011 -0.00006 0.00016 -0.00018 0.00004 -0.00009 0.00011 0.00003 0.00006 -0.00004 -0.00001 -0.00012 -0.00009 -0.00007 0.00016 -0.00007 0.00009 -0.00007 -0.00002 -0.00006 -0.00027 0.00005 0.00013 0.00015 0.00005 -0.00005 -0.00011 0.00003 -0.00002 0.00009 0.00007 -0.00005 -0.00004 0.00002 0.00007 -0.00007 0.00003 -0.00011 -0.00006 0.00008 0.00002 0.00004 -0.00023 -0.00006 -0.00008 0.00013 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-0.00010 -0.00019 -0.00038 -0.00031 -0.00040 0.00102 0.00106 0.00115 0.00110 0.00114 0.00123 0.00125 0.00128 0.00138 -0.00033 -0.00053 -0.00045 -0.00028 -0.00048 -0.00039 -0.00051 -0.00071 -0.00062 0.00070 0.00073 0.00058 0.00062 0.00064 0.00049 0.00072 0.00075 0.00060 0.00063 -0.00011 0.00056 -0.00018 0.00059 -0.00016 -0.00089 -0.00085 -0.00081 -0.00078 -0.00075 -0.00070 -0.00060 -0.00057 -0.00053 -0.00081 -0.00003 -0.00029 0.00049 -0.00310 -0.00315 -0.00320 -0.00369 -0.00374 -0.00380 3.01116 2.99783 2.92620 2.89093 2.98215 2.92450 2.92539 2.98456 2.89144 2.08334 2.96285 2.08753 2.08996 2.08891 2.08511 2.58011 2.84167 2.06768 2.09102 2.09022 2.09050 2.09172 2.09118 2.08177 2.09167 2.08226 2.09189 2.08696 2.09352 2.09592 1.76066 1.75875 2.05250 1.80493 2.00028 2.04416 1.61139 2.00104 1.99260 1.99953 1.98221 1.87259 1.77584 1.76715 2.02893 1.83118 1.99643 2.03024 1.81195 1.93270 1.92943 1.96512 1.95202 1.87349 1.78826 1.94153 1.93965 1.95017 1.96552 1.87931 1.86707 2.16267 2.24920 1.88308 2.18105 2.21359 1.94391 1.93733 1.94907 1.87232 1.87569 1.88212 1.91914 1.92697 1.98644 1.87009 1.87804 1.87881 1.92185 1.95971 1.93107 1.88552 1.87162 1.89127 1.94470 1.94691 1.94563 1.88497 1.88061 1.85711 0.98370 -1.08367 3.02902 -0.86780 -2.93518 1.17751 -3.11126 1.10455 -1.06595 -0.61872 -2.73185 1.47725 1.19593 -0.91720 -2.99128 -2.84168 1.32837 -0.74571 0.57930 -2.65356 -1.23681 1.81351 2.82815 -0.40471 -3.13571 -1.05067 1.05024 -1.07147 1.01357 3.11448 1.04769 3.13273 -1.04955 -1.00933 0.87611 3.09318 1.05932 2.94476 -1.12136 -3.06350 -1.17806 1.03901 2.97824 -1.24509 0.86995 1.14560 -3.07772 -0.96268 -1.07221 0.98765 3.10269 -3.01442 -0.91269 1.20281 -1.19681 0.90492 3.02043 1.03114 3.13287 -1.03481 0.66110 -1.42501 2.76434 -1.17440 3.02267 0.92884 2.86329 0.77718 -1.31666 -0.59941 2.64799 1.24253 -1.79325 -2.81562 0.43179 -0.01929 2.06077 -2.10453 2.07193 -2.13119 -0.01330 -2.09988 -0.01981 2.09807 0.00757 3.04082 -3.03672 -0.00347 -3.09149 1.08356 -0.98979 -0.06209 -2.17023 2.03960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000028 0.005795 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.019772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 2 4 6 8 3 9 10 5 7 12 5 13 14 15 16 7 11 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5934 1.5864 1.5484 1.5298 1.578 1.5475 1.548 1.5794 1.5299 1.1024 1.5677 1.1046 1.1059 1.1053 1.1033 1.3653 1.5037 1.0941 1.1065 1.106 1.1062 1.1068 1.1066 1.1015 1.1068 1.1018 1.1069 1.1043 1.1078 1.1091 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 2 4 4 6 1 1 1 3 3 9 2 2 2 5 5 7 1 1 1 5 5 13 3 3 3 4 4 15 1 1 7 3 3 6 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 6 6 6 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 6 8 6 8 8 3 9 10 9 10 10 5 7 12 7 12 12 5 13 14 13 14 14 4 15 16 15 16 16 7 11 11 6 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 100.8632 100.7741 117.5965 103.4172 114.609 117.1295 92.3278 114.6461 114.1581 114.5725 113.5716 107.2961 101.7546 101.2442 116.2461 104.9152 114.3834 116.3331 103.8211 110.729 110.5604 112.5916 111.8414 107.3366 102.4606 111.2386 111.1348 111.7391 112.6213 107.6702 106.9748 123.9127 128.8715 107.8963 124.9537 126.8327 111.3771 111.008 111.6778 107.2692 107.467 107.8344 109.9732 110.4077 113.818 107.1391 107.5993 107.6415 110.1203 112.284 110.6389 108.0376 107.2294 108.3593 111.4335 111.5535 111.4675 107.9904 107.7548 106.4045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 4 4 8 8 2 2 2 4 4 4 6 6 6 1 1 1 9 9 9 10 10 10 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 2 2 2 7 7 7 12 12 12 2 2 5 5 12 12 1 1 1 13 13 13 14 14 14 1 1 11 11 1 1 1 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 3 9 10 3 9 10 3 9 10 5 13 14 5 13 14 5 13 14 7 11 7 11 7 11 18 19 20 18 19 20 18 19 20 5 7 12 5 7 12 5 7 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 15 16 4 15 16 4 15 16 6 17 6 17 6 17 3 15 16 3 15 16 3 15 16 3 17 3 17 27 28 29 27 28 56.3778 -62.0827 173.5635 -49.7052 -168.1658 67.4804 -178.2585 63.281 -61.0728 -35.4915 -156.5625 84.606 68.4817 -52.5893 -171.4208 -162.8439 76.0851 -42.7464 33.1504 -152.0508 -70.891 103.9077 162.0053 -23.1959 -179.5708 -60.111 60.2664 -61.321 58.1389 178.5163 60.1088 179.5687 -60.054 -57.8184 50.2057 177.2391 60.7042 168.7283 -64.2382 -175.5038 -67.4798 59.5537 170.5818 -71.3989 49.7787 65.5752 -176.4055 -55.228 -61.5048 56.5145 177.6921 -172.6946 -52.2628 68.9416 -68.5561 51.8756 173.0801 59.1092 179.541 -59.2546 37.8381 -81.6892 158.3519 -67.3233 173.1494 53.1905 164.0132 44.4859 -75.4731 -34.3801 151.725 71.1596 -102.7354 -161.3565 24.7485 -1.0544 118.1225 -120.5341 118.7578 -122.0653 -0.7219 -120.2794 -1.1025 120.2409 0.4802 174.2279 -173.9746 -0.2269 -176.9517 62.2637 -56.5273 -3.3458 -124.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,9,10,8,5,4,7,6,3,2,1/E:(2,3)/CRV:7.3,8.3/rA:29CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s3s6;s1;s2;s2;s6;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562393 0.000000 2.238461 1.552956 0.000000 1.558303 2.432991 2.422300 0.000000 2.433384 2.429862 1.547570 1.555909 0.000000 1.529920 2.366827 2.303737 2.445833 2.836028 0.000000 2.312984 2.359657 1.515673 2.836419 2.433618 1.344523 0.000000 1.515439 2.616399 3.700637 2.583460 3.821555 2.594771 3.683950 0.000000 2.626138 1.548692 2.599771 2.966667 2.953342 3.815359 3.798680 3.241685 0.000000 2.627246 1.541787 2.599005 3.877560 3.862387 2.954218 2.936509 3.217110 2.468465 0.000000 2.667860 3.743132 3.762308 3.528780 4.163473 1.481680 2.543540 3.098617 5.160506 4.038966 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-0.04737 0.01267 0.01072 -0.10846 0.01855 -0.03429 -0.02733 0.01038 0.06560 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17433 0.81384 0.71827 0.57902 0.86185 0.86851 0.86255 -0.04318 0.00041 -0.02689 1.17443 0.81391 0.72707 0.48443 0.85389 0.85149 0.85223 -0.03279 -0.03304 -0.03249 1.17432 0.81402 0.72621 0.59682 0.88294 0.86379 0.88479 0.13560 0.05482 0.16373 1.17430 0.81411 0.72348 0.62439 0.91222 0.85814 0.88811 0.27131 0.12474 0.16379 1.17431 0.81415 0.72582 0.61111 0.91811 0.89671 0.84431 0.22120 0.17275 0.08617 1.17440 0.81391 0.75397 0.33093 0.89385 0.85088 0.83681 -0.16164 0.06176 0.01887 1.17437 0.81401 0.74330 0.53946 0.88494 0.86481 0.86894 0.14966 0.19948 0.21610 1.17417 0.81424 0.72277 0.72511 0.92575 0.89849 0.91829 0.23761 0.18681 0.23488 1.17421 0.81422 0.72354 0.71325 0.88351 0.92310 0.91884 0.17950 0.24409 0.23686 1.17421 0.81422 0.72371 0.70421 0.93348 0.89911 0.89181 0.25182 0.19340 0.18636 1.17414 0.81429 0.72395 0.72244 0.89745 0.93144 0.93091 0.17635 0.23577 0.24889 0.52446 0.22415 0.51943 0.25308 0.52012 0.24919 0.52091 0.25362 0.51910 0.25588 0.52197 0.22699 0.51526 0.27085 0.51571 0.26239 0.51589 0.26392 0.51454 0.26621 0.51540 0.26833 0.51959 0.24071 0.51481 0.27367 0.51414 0.24132 0.51561 0.27497 0.51364 0.25508 0.51339 0.25996 0.51362 0.26196 0.0787 0.1035 -0.2699 0.2996 -67.7353 -69.5007 -69.2339 0.1932 -0.0309 -0.6857 1.0880 -0.6774 -0.4107 0.1932 -0.0309 -0.6857 6.8042 -9.9318 3.9949 1.8926 -5.4840 2.8101 1.3152 -7.1210 3.3342 0.3121 -948.2559 -638.9886 -549.5784 0.8339 -1.9662 -4.3628 -2.8395 -0.0367 -10.0050 -264.1270 -234.1352 -199.4299 -3.2977 6.1298 -3.1014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,9,10,8,5,4,7,6,3,2,1/E:(2,3)/CRV:7.3,8.3/rA:29CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s3s6;s1;s2;s2;s6;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.593446 0.000000 2.287681 1.578022 0.000000 1.586427 2.451256 2.453767 0.000000 2.482500 2.449555 1.579448 1.567729 0.000000 1.548440 2.420581 2.342760 2.460573 2.878807 0.000000 2.344382 2.402581 1.529940 2.850794 2.465626 1.365299 0.000000 1.529788 2.671657 3.767798 2.622638 3.879134 2.626455 3.732908 0.000000 2.643978 1.547548 2.629847 2.965479 2.951373 3.856501 3.837269 3.284688 0.000000 2.637149 1.548045 2.615409 3.895700 3.888895 2.999279 2.976746 3.255559 2.493163 0.000000 2.693875 3.830076 3.821509 3.529461 4.201422 1.503706 2.588824 3.131253 5.227072 4.145095 0.000000 3.345922 2.289981 1.102391 3.454986 2.268826 3.323100 2.247729 4.774116 3.014598 2.962436 4.755494 0.000000 2.231019 3.416257 3.220924 1.104618 2.237964 2.627812 3.184178 3.024231 4.062489 4.749503 3.280760 4.230809 0.000000 2.229811 2.896996 3.226600 1.105899 2.229536 3.445733 3.882369 2.777261 2.839025 4.356685 4.450612 4.115509 1.780793 0.000000 3.235680 2.878242 2.231884 2.227827 1.105344 3.902362 3.450486 4.481540 2.797793 4.330079 5.261989 2.553954 2.995526 2.388647 0.000000 3.259863 3.418440 2.229061 2.237365 1.103345 3.226179 2.653960 4.665564 4.045933 4.747088 4.342169 2.732281 2.416502 2.986829 1.783123 0.000000 3.414351 3.423129 2.335758 3.795990 3.210518 2.202737 1.094095 4.750364 4.830119 3.781854 2.979521 2.677906 3.958691 4.860415 4.163681 3.070241 0.000000 2.190536 3.619568 4.463606 2.905675 4.345003 2.917328 4.186083 1.106457 4.278383 4.258960 2.953033 5.534271 2.897079 3.075545 5.031202 4.950684 5.109224 0.000000 2.185565 2.950658 4.204128 2.875127 4.136395 3.569360 4.512947 1.106027 3.001842 3.637270 4.213658 5.133926 3.426751 2.592023 4.484464 5.037785 5.582327 1.781607 0.000000 2.194095 2.962238 4.195239 3.585553 4.654550 2.921441 4.015155 1.106180 3.684234 2.979703 3.239174 5.107937 4.008611 3.820656 5.282487 5.449605 4.959757 1.783992 1.787832 0.000000 3.586216 2.188650 2.927960 3.869205 3.461286 4.584420 4.282054 4.326669 1.106843 2.737165 6.016626 2.894897 4.969810 3.796992 3.120078 4.481443 5.144165 5.346835 4.070623 4.600152 0.000000 2.993984 2.194007 3.579408 3.560518 3.906491 4.339738 4.583219 3.096451 1.106569 2.701541 5.546959 4.030169 4.593694 3.259139 3.798345 5.007804 5.616484 4.130270 2.569254 3.335052 1.780863 0.000000 2.878739 2.232743 2.905266 2.596820 2.609841 4.179229 4.178059 3.542625 1.101549 3.491720 5.529428 3.347258 3.663753 2.177820 2.185730 3.673971 5.165754 4.366459 3.121789 4.207340 1.782079 1.782338 0.000000 3.585009 2.190940 2.936937 4.631741 4.308302 3.904295 3.554605 4.296696 2.719055 1.106798 5.115870 2.866912 5.558733 5.038913 4.562068 5.147839 4.202847 5.327015 4.546671 4.043471 2.494165 3.019144 3.760436 0.000000 2.862271 2.214495 2.838041 4.226792 4.223284 2.644901 2.622525 3.514346 3.481466 1.101810 3.556005 3.212772 4.894107 4.890838 4.871124 4.897995 3.231111 4.351283 4.166957 3.102395 3.757225 3.735585 4.389416 1.787230 0.000000 2.968904 2.197662 3.569418 4.340547 4.640611 3.588284 3.890050 3.040165 2.728226 1.106927 4.527321 4.001752 5.182152 4.613036 5.021150 5.573720 4.747594 4.080227 3.262373 2.520102 3.086528 2.465428 3.750711 1.782151 1.790970 0.000000 3.609052 4.527905 4.222172 4.321820 4.707945 2.166596 2.764958 4.210634 6.008037 4.719599 1.104280 5.006793 4.013249 5.329600 5.804366 4.645868 2.725256 4.052075 5.290780 4.247854 6.686823 6.426364 6.336225 5.573734 3.956147 5.232233 0.000000 3.029666 4.101877 4.446619 4.175425 4.984607 2.170773 3.328592 2.999211 5.448299 4.097759 1.107791 5.359941 4.049416 4.958738 5.984564 5.283917 3.777153 2.826637 4.098152 2.759040 6.252282 5.565686 5.884720 5.122329 3.458281 4.241228 1.789495 0.000000 2.990972 4.391478 4.371816 3.445468 4.359581 2.170667 3.293485 3.230471 5.629463 4.960361 1.109055 5.382149 2.887463 4.270532 5.395249 4.404947 3.713912 2.701917 4.229744 3.579338 6.521919 5.923237 5.741093 5.964922 4.520053 5.268584 1.787840 1.775151 0.000000 1.4549898 1.1062259 1.0277885 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5182 LenP2D= 18456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.54D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.010790520727 -429.105638636122 -0.094848115395 -429.321165317891 -0.215526681769 -429.323913563557 -0.002748245666 -429.326212032065 -0.002298468507 -429.326362177126 -0.000150145062 -429.326376817110 -0.000014639984 -429.326303749312 0.000073067798 -429.326304264243 -0.000000514931 -429.326304257578 0.000000006666 -429.326304306251 -0.000000048673 -429.326304306612 -0.000000000361 -429.326304306673 -0.000000000061 -429.326304306676 -0.000000000004 -429.326304306683 -0.000000000006 -429.326304307 15 4.275350378783e+02 -2.358885932252e+03 8.204005364022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09492460e-02 4.07286792e-02 -1.06187737e-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 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 0.004827831 0.014949310 -0.005944542 -0.017126356 0.002129194 -0.000854515 -0.001031907 -0.006444486 0.015756771 -0.000783889 -0.007175013 0.000104621 -0.003253386 -0.005602413 -0.007458571 0.007228580 0.004923054 -0.003905238 -0.004279650 -0.006691466 0.007057849 0.002317698 0.000848251 -0.000849717 0.004112579 -0.000787717 -0.000544350 0.003964628 -0.000052475 -0.000240800 0.002331654 -0.001834117 0.000868372 -0.006255602 -0.004435379 0.003480617 0.005270127 0.001226635 -0.002358011 -0.003344341 0.004400070 -0.004487648 -0.006707737 -0.002390493 -0.001075086 0.001394804 -0.004456517 0.002662857 0.004410602 -0.007068850 0.006559813 0.005489609 0.000684047 -0.004775396 -0.005585884 0.001838345 -0.004024758 0.001566039 0.005570653 0.004250021 -0.004349812 -0.000505963 0.005240667 -0.001003839 0.006935966 -0.000474094 0.000790559 -0.005384240 -0.005793981 -0.005926630 -0.001265891 0.003305739 0.005927441 -0.002974716 0.001193070 -0.002773239 0.006288942 -0.002715722 0.003710334 -0.003118358 0.003948682 0.003380621 0.008766416 -0.000970330 0.005699166 0.001627210 -0.007956320 0.017126356 0.005158274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.332124364513 -429.332137944401 -0.000013579888 -429.332137942517 0.000000001884 -429.332137954101 -0.000000011585 -429.332137954651 -0.000000000549 -429.332137955104 -0.000000000453 -429.332137955111 -0.000000000006 -429.332137955106 0.000000000005 -429.332137955 8 4.269106909919e+02 -2.343107667200e+03 8.129006879450e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 O O O O O O O O O O O O O O O O O O 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 -9.901940 -9.901620 -9.891954 -9.889653 -9.884938 -9.883648 -9.883442 -9.876792 -9.875728 -9.873668 -9.867603 -0.795520 -0.690822 -0.672483 -0.667512 -0.625622 -0.595919 -0.584600 -0.548658 -0.504654 -0.459454 -0.432168 -0.419789 -0.409965 -0.393904 -0.374442 -0.363644 -0.354603 -0.348358 -0.343457 -0.333810 -0.325259 -0.320533 -0.314418 -0.298815 -0.286619 -0.279805 -0.274287 -0.266577 -0.254822 -0.237067 -0.185730 -0.004461 0.071851 0.090279 0.100143 0.108215 0.111725 0.118987 0.130334 0.137811 0.141440 0.141773 0.147768 0.150982 0.160622 0.163489 0.166365 0.169007 0.176171 0.183679 0.185128 0.192701 0.201580 0.210693 0.223405 0.230463 0.237662 0.241514 0.248033 0.251314 0.260507 0.284118 0.291969 0.296086 0.310110 0.312900 0.336078 0.342186 0.349043 0.369621 0.378039 0.385274 0.387535 0.404073 0.415261 0.424794 0.436990 0.438381 0.447658 0.471833 0.483722 0.492213 0.514188 0.529738 0.540880 0.551934 0.569792 0.600581 0.624791 0.628127 0.646283 0.688926 0.719573 0.766397 0.806400 0.875868 0.891060 0.901280 0.949614 0.973109 0.991674 1.004567 1.031714 1.037935 1.063677 1.079284 1.100544 1.113235 1.121080 1.145870 1.152161 1.159310 1.173442 1.192514 1.222333 1.235399 1.241398 1.249513 1.291195 1.294360 1.355003 1.367239 1.391383 1.504330 22.424491 22.568550 22.612709 22.615926 22.650303 22.652899 22.674954 22.695468 22.697560 22.721595 22.763941 15.958779 15.959752 15.958246 15.955379 15.956132 15.957959 15.957917 15.956023 15.955023 15.955992 15.956127 1.286787 1.419843 1.355163 1.407902 1.370282 1.407909 1.405038 1.412327 1.363817 1.246259 1.291819 1.078248 0.965542 0.971104 1.030627 1.038076 0.968541 1.019778 1.072553 1.034047 1.144802 1.040405 1.175348 1.212514 1.233252 1.340905 1.311616 1.365023 1.354637 1.326275 1.277576 1.396080 0.998650 1.044601 1.077195 1.065293 1.068009 1.111659 1.161652 1.161303 1.148435 1.141515 1.099323 1.018386 1.157680 1.146641 1.011461 1.150593 1.135844 0.906060 1.162750 1.059239 1.092703 1.116017 1.198441 1.267956 1.271523 1.342110 1.305486 1.578279 1.246740 1.406634 1.444304 1.303038 1.483293 1.508701 1.765503 1.370769 1.743217 1.723293 1.552134 1.965797 1.937387 2.274025 2.459814 2.326333 2.239259 1.870259 2.159388 2.058885 2.053145 1.957081 2.160631 2.219608 1.821258 1.905718 2.010416 2.030831 2.041769 1.976540 1.965861 2.022435 2.717017 2.394836 2.207459 2.528230 2.927759 3.159317 3.053614 3.110988 3.031548 3.038772 2.802360 2.605579 3.073067 2.757083 2.648277 2.803065 2.712957 2.638424 2.696745 2.657387 2.860956 2.651522 2.883952 2.788291 2.867998 2.728424 2.780008 2.840574 2.912623 2.663494 2.979983 2.968670 57.409973 57.412877 57.409412 57.401068 57.402554 57.394728 57.399849 57.390702 57.378243 57.395119 57.389829 4.269106909919D+02 PT1011S 2017-08-31T15:44:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.191278 0.340865 -0.297032 -0.554608 -0.464649 0.426284 -0.455058 -0.838120 -0.811128 -0.772331 -0.855628 0.251389 0.227498 0.230689 0.225466 0.225011 0.251047 0.213887 0.221894 0.220195 0.219245 0.216272 0.239700 0.211524 0.244536 0.209418 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1.15216 1.15931 1.17344 1.19251 1.22233 1.23540 1.24140 1.24951 1.29119 1.29436 1.35500 1.36724 1.39138 1.50433 22.42449 22.56855 22.61271 22.61593 22.65030 22.65290 22.67495 22.69547 22.69756 22.72160 22.76394 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90194 -9.90162 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17441 0.81387 0.71685 0.59720 0.85033 0.85695 0.85136 -0.02570 0.00114 -0.02193 1.17448 0.81393 0.72595 0.49882 0.84813 0.84217 0.84567 -0.03034 -0.02268 -0.02797 1.17439 0.81404 0.72496 0.61439 0.87384 0.85440 0.87128 0.13329 0.06367 0.15832 1.17435 0.81413 0.72248 0.63906 0.90620 0.84884 0.87984 0.25661 0.12480 0.16472 1.17436 0.81417 0.72479 0.62694 0.91087 0.88996 0.83403 0.20913 0.17294 0.09203 1.17445 0.81395 0.75355 0.36423 0.88317 0.84513 0.82516 -0.16220 0.05892 0.02825 1.17441 0.81405 0.74327 0.55285 0.87647 0.85823 0.85899 0.14069 0.19994 0.21235 1.17421 0.81427 0.72092 0.73936 0.91941 0.89130 0.91155 0.23549 0.18911 0.23642 1.17424 0.81424 0.72203 0.72313 0.88033 0.91831 0.91328 0.17741 0.24144 0.23181 1.17424 0.81424 0.72226 0.71448 0.92892 0.89294 0.88714 0.24603 0.19222 0.18509 1.17419 0.81431 0.72140 0.74047 0.88662 0.92414 0.92280 0.17830 0.23965 0.25318 0.51890 0.24366 0.51610 0.26238 0.51575 0.26239 0.51637 0.26396 0.51595 0.26564 0.51512 0.24422 0.51076 0.27566 0.51107 0.27129 0.51098 0.26960 0.51031 0.27484 0.51097 0.27639 0.51550 0.24919 0.51089 0.28366 0.51038 0.24787 0.51137 0.28480 0.50978 0.26084 0.50834 0.26584 0.50778 0.26925 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 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 0.185514 0.331828 -0.282581 -0.531026 -0.449205 0.415388 -0.431262 -0.832035 -0.796228 -0.757567 -0.855066 0.237437 0.221525 0.221860 0.219671 0.218412 0.240661 0.213581 0.217641 0.219422 0.214856 0.212640 0.235308 0.205452 0.241757 0.203835 0.229385 0.225827 0.222971 0.00000 4.06871350e-02 2.73463269e-02 -1.46701570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1034 0.0695 -0.3729 0.3931 -67.5196 -69.4758 -69.8716 0.3089 -0.2322 -1.1703 1.4361 -0.5201 -0.9160 0.3089 -0.2322 -1.1703 8.2228 -10.7675 1.5276 2.0002 -5.4734 2.3160 1.3846 -7.1976 2.9555 0.0090 -974.5389 -650.9057 -558.8970 2.0812 0.5338 -3.6677 -1.7334 3.7834 -8.4542 -270.1906 -240.8608 -203.7402 -2.9365 7.3350 -3.3009 0 -429.332138 3.89E-9 5.962E-5 1.0676699,-0.3866811,-0.6809888,0.2296598,-0.172626,-0.8701236 C01 [X(C11H18)] 0.0406871 0.0273463 -0.1467016 @ -0.000155190 -0.000123635 -0.000113379 -0.000012529 0.000143292 0.000074840 -0.000048961 -0.000068660 -0.000155766 0.000152649 0.000120228 -0.000015851 -0.000100880 0.000002086 0.000209324 0.000000477 0.000054386 0.000086710 0.000095210 -0.000044731 -0.000044656 0.000052723 0.000004974 0.000001905 -0.000029983 0.000013395 -0.000038240 0.000005979 0.000015580 -0.000047657 -0.000015727 -0.000025881 -0.000038694 -0.000015783 -0.000007170 0.000069559 0.000025163 -0.000042787 -0.000014312 -0.000058865 0.000024953 -0.000020985 -0.000063934 0.000016303 -0.000027816 0.000031933 -0.000025325 -0.000001250 0.000051765 -0.000048656 0.000037623 0.000042838 -0.000022843 -0.000035661 -0.000065505 -0.000004307 -0.000032421 0.000008006 0.000021441 0.000043014 -0.000002280 0.000001114 0.000072429 0.000015487 0.000042056 0.000003958 0.000005318 -0.000045438 -0.000020191 -0.000032648 -0.000008396 0.000044211 0.000057463 -0.000023621 0.000024812 0.000006323 0.000046517 -0.000020147 0.000023409 -0.000055892 0.000053711 -0.000000536 0.000064645 -0.000044229 0.000028076 -0.000023627 -0.000050840 132.1177 AuxInfo=1/0/N:11,9,10,8,5,4,7,6,3,2,1/E:(2,3)/CRV:7.3,8.3/rA:29CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s3s6;s1;s2;s2;s6;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000155902 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,9,10,8,5,4,7,6,3,2,1/E:(2,3)/CRV:7.3,8.3/rA:29CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s3s6;s1;s2;s2;s6;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22871.inp" -scrdir="/scratch/" chk=000155902-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 000155902 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 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 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 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 (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| 0.000233 0.000066 0.017000 0.004241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.9641311060 146 336 146 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 132.1177 AuxInfo=1/0/N:11,9,10,8,5,4,7,6,3,2,1/E:(2,3)/CRV:7.3,8.3/rA:29CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s3s6;s1;s2;s2;s6;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.593446 0.000000 2.287682 1.578023 0.000000 1.586428 2.451256 2.453768 0.000000 2.482501 2.449555 1.579448 1.567729 0.000000 1.548441 2.420582 2.342761 2.460574 2.878808 0.000000 2.344382 2.402582 1.529940 2.850795 2.465627 1.365298 0.000000 1.529787 2.671656 3.767798 2.622638 3.879134 2.626455 3.732907 0.000000 2.643978 1.547547 2.629847 2.965479 2.951373 3.856501 3.837269 3.284687 0.000000 2.637149 1.548045 2.615409 3.895701 3.888895 2.999279 2.976745 3.255559 2.493163 0.000000 2.693875 3.830076 3.821509 3.529461 4.201422 1.503706 2.588824 3.131253 5.227072 4.145095 0.000000 3.345922 2.289981 1.102390 3.454987 2.268826 3.323100 2.247729 4.774115 3.014598 2.962436 4.755494 0.000000 2.231019 3.416257 3.220925 1.104617 2.237965 2.627813 3.184179 3.024231 4.062489 4.749503 3.280761 4.230809 0.000000 2.229811 2.896996 3.226600 1.105899 2.229536 3.445734 3.882369 2.777260 2.839024 4.356684 4.450612 4.115509 1.780794 0.000000 3.235680 2.878242 2.231883 2.227826 1.105342 3.902361 3.450485 4.481539 2.797793 4.330078 5.261988 2.553954 2.995527 2.388646 0.000000 3.259863 3.418440 2.229061 2.237364 1.103345 3.226179 2.653960 4.665563 4.045933 4.747087 4.342169 2.732281 2.416503 2.986829 1.783122 0.000000 3.414351 3.423129 2.335757 3.795990 3.210519 2.202736 1.094095 4.750364 4.830119 3.781853 2.979520 2.677905 3.958691 4.860414 4.163681 3.070241 0.000000 2.190536 3.619568 4.463606 2.905676 4.345004 2.917329 4.186083 1.106457 4.278382 4.258960 2.953034 5.534271 2.897079 3.075545 5.031201 4.950684 5.109224 0.000000 2.185565 2.950658 4.204128 2.875128 4.136395 3.569361 4.512947 1.106027 3.001842 3.637270 4.213658 5.133926 3.426751 2.592024 4.484464 5.037786 5.582327 1.781607 0.000000 2.194094 2.962238 4.195239 3.585554 4.654551 2.921442 4.015155 1.106180 3.684234 2.979703 3.239174 5.107937 4.008611 3.820656 5.282487 5.449605 4.959757 1.783992 1.787832 0.000000 3.586216 2.188649 2.927960 3.869206 3.461286 4.584420 4.282053 4.326669 1.106843 2.737164 6.016625 2.894897 4.969811 3.796991 3.120078 4.481443 5.144164 5.346834 4.070623 4.600151 0.000000 2.993984 2.194006 3.579407 3.560519 3.906490 4.339738 4.583219 3.096451 1.106568 2.701541 5.546958 4.030169 4.593693 3.259138 3.798344 5.007803 5.616483 4.130270 2.569254 3.335051 1.780863 0.000000 2.878739 2.232743 2.905267 2.596821 2.609841 4.179229 4.178059 3.542625 1.101550 3.491720 5.529428 3.347258 3.663754 2.177819 2.185730 3.673972 5.165754 4.366459 3.121789 4.207340 1.782079 1.782338 0.000000 3.585009 2.190940 2.936937 4.631741 4.308302 3.904295 3.554605 4.296695 2.719054 1.106798 5.115870 2.866912 5.558733 5.038912 4.562067 5.147839 4.202847 5.327014 4.546671 4.043470 2.494165 3.019143 3.760436 0.000000 2.862270 2.214495 2.838041 4.226792 4.223284 2.644901 2.622525 3.514346 3.481465 1.101810 3.556004 3.212772 4.894108 4.890838 4.871123 4.897994 3.231111 4.351283 4.166956 3.102394 3.757225 3.735584 4.389416 1.787229 0.000000 2.968903 2.197662 3.569418 4.340548 4.640612 3.588284 3.890050 3.040165 2.728225 1.106927 4.527320 4.001751 5.182152 4.613035 5.021149 5.573719 4.747594 4.080227 3.262372 2.520102 3.086527 2.465428 3.750711 1.782150 1.790970 0.000000 3.609051 4.527905 4.222171 4.321819 4.707945 2.166595 2.764957 4.210634 6.008037 4.719598 1.104279 5.006793 4.013249 5.329600 5.804365 4.645868 2.725256 4.052075 5.290780 4.247854 6.686822 6.426363 6.336225 5.573733 3.956147 5.232232 0.000000 3.029666 4.101878 4.446619 4.175425 4.984607 2.170774 3.328592 2.999211 5.448299 4.097759 1.107791 5.359941 4.049416 4.958738 5.984564 5.283918 3.777153 2.826638 4.098152 2.759040 6.252282 5.565686 5.884721 5.122329 3.458281 4.241228 1.789495 0.000000 2.990972 4.391478 4.371816 3.445468 4.359581 2.170667 3.293485 3.230471 5.629463 4.960361 1.109056 5.382149 2.887463 4.270533 5.395249 4.404947 3.713912 2.701917 4.229744 3.579339 6.521919 5.923236 5.741094 5.964922 4.520053 5.268584 1.787839 1.775151 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:11,9,10,8,5,4,7,6,3,2,1/E:(2,3)/CRV:7.3,8.3/rA:29CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s3s6;s1;s2;s2;s6;s3;s4;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4549896 1.1062258 1.0277885 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= 5253 NPrTT= 25936 LenC2= 5182 LenP2D= 18456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.54D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -429.035596857713 -429.124362175394 -0.088765317681 -429.328028170759 -0.203665995365 -429.329961427474 -0.001933256715 -429.332291397603 -0.002329970129 -429.332287752121 0.000003645483 -429.332303397691 -0.000015645570 -429.332122500775 0.000180896916 -429.332123036419 -0.000000535644 -429.332122972426 0.000000063993 -429.332123093874 -0.000000121448 -429.332123106488 -0.000000012614 -429.332123106717 -0.000000000229 -429.332123106727 -0.000000000010 -429.332123106731 -0.000000000004 -429.332123107 15 4.269107238439e+02 -2.343107613290e+03 8.129006352330e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.85D-15 1.11D-09 XBig12= 1.14D+02 4.60D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.85D-15 1.11D-09 XBig12= 1.82D+01 1.38D+00. 87 vectors produced by pass 2 Test12= 4.85D-15 1.11D-09 XBig12= 2.32D-02 1.45D-02. 87 vectors produced by pass 3 Test12= 4.85D-15 1.11D-09 XBig12= 4.37D-06 1.88D-04. 36 vectors produced by pass 4 Test12= 4.85D-15 1.11D-09 XBig12= 2.88D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 4.85D-15 1.11D-09 XBig12= 1.31D-14 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.633 -3.517 108.844 0.918 -4.087 104.936 187.363 -14.242 186.115 7.219 -18.665 181.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.600S 2017-08-31T15:49:52.000+02:00 -9.90194 -9.90162 -9.89196 -9.88965 -9.88494 -9.88365 -9.88345 -9.87679 -9.87572 -9.87367 -9.86760 -0.79551 -0.69082 -0.67249 -0.66751 -0.62562 -0.59592 -0.58460 -0.54866 -0.50466 -0.45946 -0.43217 -0.41979 -0.40997 -0.39391 -0.37444 -0.36364 -0.35460 -0.34836 -0.34346 -0.33381 -0.32526 -0.32053 -0.31442 -0.29882 -0.28662 -0.27981 -0.27429 -0.26658 -0.25482 -0.23707 -0.18573 -0.00446 0.07185 0.09028 0.10014 0.10822 0.11173 0.11899 0.13033 0.13781 0.14144 0.14177 0.14777 0.15098 0.16062 0.16349 0.16636 0.16901 0.17617 0.18368 0.18513 0.19270 0.20158 0.21070 0.22341 0.23046 0.23766 0.24151 0.24803 0.25131 0.26051 0.28412 0.29197 0.29608 0.31011 0.31290 0.33608 0.34218 0.34904 0.36962 0.37804 0.38527 0.38753 0.40407 0.41526 0.42479 0.43699 0.43838 0.44765 0.47183 0.48372 0.49221 0.51418 0.52973 0.54087 0.55194 0.56978 0.60058 0.62479 0.62811 0.64628 0.68894 0.71957 0.76642 0.80641 0.87588 0.89106 0.90128 0.94962 0.97311 0.99167 1.00457 1.03171 1.03794 1.06368 1.07928 1.10055 1.11323 1.12108 1.14587 1.15216 1.15931 1.17345 1.19251 1.22233 1.23540 1.24142 1.24951 1.29121 1.29436 1.35501 1.36724 1.39139 1.50433 22.42449 22.56855 22.61271 22.61592 22.65030 22.65290 22.67495 22.69547 22.69756 22.72160 22.76394 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 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 0.185635 0.331739 -0.282489 -0.531108 -0.449343 0.415408 -0.431315 -0.832044 -0.796232 -0.757517 -0.855060 0.237432 0.221536 0.221879 0.219698 0.218443 0.240657 0.213589 0.217648 0.219437 0.214849 0.212635 0.235301 0.205442 0.241758 0.203831 0.229386 0.225835 0.222971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.185635 0.331739 -0.045056 -0.087693 -0.011202 0.415408 -0.190658 -0.181371 -0.133448 -0.106486 -0.176869 0.00000 4.44656670e-02 -2.92410045e-02 1.45269258e-01 1.17632673e+02 -3.51734380e+00 1.08844119e+02 9.18209866e-01 -4.08745184e+00 1.04936341e+02 -29.8417 -21.1938 0.0003 0.0004 0.0008 12.0189 129.6890 138.2987 176.1872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 129.6639 138.2710 176.1720 187.4849 204.6214 227.1983 237.5894 248.8295 279.4944 308.6716 350.4685 382.8794 420.5779 443.8793 493.4738 531.0571 553.7993 620.1560 641.3896 721.4570 753.3336 799.6105 827.7499 843.9125 872.7323 904.8239 930.9990 932.7972 939.3393 975.0226 983.4441 993.7963 1011.8104 1037.3140 1073.0560 1100.0745 1122.7091 1137.0510 1163.4778 1189.2566 1199.4107 1204.9515 1215.3500 1224.3227 1263.1495 1278.4156 1291.1423 1315.6049 1371.1153 1384.5400 1391.1259 1396.2383 1456.6611 1458.1383 1459.7742 1466.3423 1473.4581 1477.2614 1482.3051 1484.3054 1491.7275 1497.7603 1642.9549 2955.2070 2969.8663 2972.7028 2978.5807 2995.4144 3011.7556 3024.5017 3049.9472 3050.7503 3055.4272 3058.9957 3060.8531 3062.1931 3072.5561 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