Gaussian 09 GINC-KIMIK2131 CBGUSER 000024514 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:13,11,10,8,6,4,5,9,12,7,14,1,2,3/CRV:11.3,14.1/rA:36OOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s10;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3133.inp" -scrdir="/scratch/" chk=000024514.chk nprocshared=8 mem=31GB #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 000024514 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 32 14 36 14 5 6 15 16 7 17 18 8 19 20 9 21 10 22 23 12 24 25 11 26 27 13 28 29 14 30 31 33 34 35 1.4295 0.9726 1.3561 0.981 1.2242 1.5341 1.5321 1.0968 1.0965 1.5344 1.0974 1.0962 1.5321 1.0974 1.0973 1.5363 1.0955 1.5315 1.0973 1.0975 1.525 1.0977 1.0986 1.529 1.097 1.0971 1.5212 1.096 1.0961 1.5076 1.0952 1.0956 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 1 1 1 5 5 9 6 6 6 10 10 22 7 7 7 12 12 24 8 8 8 11 11 26 10 10 10 13 13 28 9 9 9 14 14 30 11 11 11 33 33 34 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 36 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 10 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 33 34 35 34 35 35 3 12 12 107.8996 111.9234 113.2839 109.2411 109.9101 109.1029 108.2914 106.8024 112.1012 108.4012 109.6466 109.4953 109.6637 107.4116 115.6994 108.5801 108.8349 108.5138 108.4782 106.3396 108.3746 107.9165 107.5109 113.1845 110.0099 109.658 115.7318 108.6512 108.332 108.5988 108.814 106.3137 115.3198 108.6484 108.8324 109.4398 107.9561 106.2669 113.3988 108.9519 108.8516 109.5093 109.1754 106.7366 111.362 109.7713 109.8119 109.294 109.2398 107.2687 112.5582 110.193 109.3528 107.7834 107.9928 108.8685 111.0065 110.9997 110.2352 108.3264 108.0799 108.0877 123.4066 112.6469 123.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 36 36 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 5 5 5 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 9 9 30 30 31 31 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 9 21 3 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 11 26 27 11 26 27 11 26 27 14 30 31 14 30 31 14 30 31 13 28 29 13 28 29 13 28 29 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 61.2307 -61.6832 -179.8953 -0.101 -179.8186 -177.9455 -56.9681 60.008 60.2133 -178.8093 -61.8332 -56.6627 64.3147 -178.7092 179.3229 -58.432 56.9249 -58.7586 63.4865 178.8434 57.1337 179.3788 -65.2643 59.0796 178.7424 -58.2032 -61.2642 58.3986 -178.547 -178.8837 -59.2209 63.8335 177.675 55.2398 -59.8572 55.3947 -67.0405 177.8625 -59.7379 177.827 62.7299 -56.8294 179.9232 64.6172 -176.7545 59.9982 -55.3079 59.9968 -63.2505 -178.5566 176.7003 -61.069 54.9699 -60.8367 61.394 177.4329 54.4883 176.719 -67.2421 -177.3399 62.3178 -57.3118 -54.5126 -174.8549 65.5154 60.7414 -59.6009 -179.2305 -179.7254 59.1025 -58.5942 58.3542 -62.818 179.4854 -58.1761 -179.3482 62.9551 60.3051 -60.2374 -179.9688 -178.2445 61.2131 -58.5183 -61.1599 178.2977 58.5663 175.9377 -3.7782 -62.3417 117.9424 55.1268 -124.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6700 LenP2D= 21472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.27D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00204 0.00312 0.00318 0.00330 0.00341 0.00346 0.00356 0.00383 0.00485 0.01170 0.02270 0.03434 0.03438 0.03452 0.03457 0.03465 0.03539 0.03633 0.03775 0.04235 0.04520 0.04632 0.04745 0.04790 0.04797 0.04801 0.04813 0.04866 0.04884 0.05315 0.05535 0.05607 0.07703 0.08190 0.08411 0.08430 0.08441 0.08461 0.08483 0.08493 0.09116 0.12046 0.12231 0.12273 0.12279 0.12298 0.12300 0.12447 0.13265 0.14781 0.16000 0.16003 0.16050 0.16343 0.17467 0.19044 0.21659 0.21815 0.21855 0.21907 0.21918 0.21989 0.22077 0.22736 0.24408 0.25210 0.28020 0.29062 0.29163 0.29206 0.29264 0.29349 0.29570 0.30060 0.30488 0.30753 0.33733 0.33914 0.33961 0.33967 0.33974 0.33981 0.34006 0.34027 0.34034 0.34062 0.34084 0.34106 0.34125 0.34144 0.34209 0.34233 0.34244 0.34279 0.34320 0.35026 0.38267 0.48527 0.51346 0.53426 0.90877 RFO step: Lambda=-8.02364746D-08. 1 2 3 0.00098349 0.00000154 0.00000000 0.00000127 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.80656 1.87621 2.65500 1.88255 2.36604 2.91765 2.91893 2.09768 2.09370 2.91524 2.10193 2.09635 2.92015 2.09896 2.09864 2.91739 2.09173 2.92002 2.09816 2.09809 2.91124 2.09208 2.09384 2.92102 2.09858 2.09837 2.91771 2.09631 2.09646 2.85878 2.09708 2.08748 2.09113 2.09116 2.08938 1.88155 1.90163 1.97429 1.90423 1.90268 1.90797 1.91616 1.85465 1.97973 1.91639 1.91256 1.89884 1.89937 1.85255 1.97519 1.91270 1.90696 1.90630 1.90571 1.85297 1.93767 1.92546 1.79080 1.96719 1.91424 1.92055 1.97920 1.90683 1.90631 1.90716 1.90687 1.85324 1.95029 1.90811 1.91628 1.92084 1.90872 1.85731 1.97806 1.90882 1.90831 1.90556 1.90556 1.85338 1.97289 1.90495 1.90492 1.91206 1.91153 1.85367 1.97200 1.89706 1.95630 1.88216 1.90048 1.85045 1.93694 1.93740 1.94685 1.87755 1.88119 1.88108 2.12090 1.94307 2.21902 1.00891 -1.18476 3.05274 -0.02158 3.10044 -3.03638 -0.90789 1.12043 1.11912 -3.03557 -1.00726 -0.89934 1.22916 -3.02571 -3.11343 -0.98114 1.04240 -0.98784 1.14444 -3.11520 1.04024 -3.11065 -1.08712 1.09019 -3.02282 -0.87660 -1.04805 1.12213 -3.01484 -3.05928 -0.88910 1.25712 -3.12470 1.02663 -0.99359 1.02263 -1.10923 -3.12945 -0.99664 -3.12850 1.13447 -1.00534 -3.13607 1.11568 3.10096 0.97024 -1.06120 0.95827 -1.17245 3.07929 -3.13783 -1.00735 1.01526 -1.00615 1.12432 -3.13625 1.01456 -3.13815 -1.11553 2.88676 0.79830 -1.24125 -1.27303 2.92169 0.88214 0.76138 -1.32708 2.91655 -3.14056 1.01014 -1.00878 1.01034 -1.12215 -3.14107 -1.00893 -3.14141 1.12286 1.03925 -1.04782 3.13722 -3.11543 1.08068 -1.01746 -1.08882 3.10729 1.00914 2.79542 -0.36710 -1.39075 1.72991 0.60973 -2.55279 0.00009 -0.00004 0.00002 -0.00003 -0.00015 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00260 -0.00273 -0.00317 -0.00330 -0.00248 -0.00261 2.80698 1.87612 2.65511 1.88248 2.36583 2.91769 2.91890 2.09764 2.09365 2.91510 2.10186 2.09632 2.92010 2.09895 2.09862 2.91729 2.09166 2.91998 2.09815 2.09808 2.91140 2.09211 2.09385 2.92100 2.09854 2.09834 2.91770 2.09627 2.09641 2.85870 2.09702 2.08739 2.09109 2.09112 2.08938 1.88129 1.90166 1.97424 1.90425 1.90266 1.90794 1.91616 1.85474 1.97955 1.91636 1.91249 1.89895 1.89948 1.85261 1.97523 1.91272 1.90697 1.90629 1.90569 1.85293 1.93745 1.92521 1.79084 1.96740 1.91431 1.92069 1.97932 1.90682 1.90627 1.90712 1.90686 1.85321 1.95029 1.90824 1.91634 1.92073 1.90876 1.85719 1.97802 1.90882 1.90832 1.90558 1.90553 1.85342 1.97281 1.90497 1.90493 1.91203 1.91152 1.85377 1.97188 1.89659 1.95615 1.88228 1.90070 1.85089 1.93697 1.93741 1.94684 1.87759 1.88115 1.88106 2.12095 1.94298 2.21906 1.00959 -1.18401 3.05341 -0.02169 3.10021 -3.03633 -0.90783 1.12051 1.11923 -3.03546 -1.00712 -0.89933 1.22917 -3.02568 -3.11313 -0.98082 1.04269 -0.98757 1.14473 -3.11495 1.04060 -3.11027 -1.08677 1.09008 -3.02326 -0.87666 -1.04808 1.12176 -3.01482 -3.05952 -0.88967 1.25693 -3.12453 1.02677 -0.99338 1.02276 -1.10913 -3.12928 -0.99644 -3.12833 1.13471 -1.00616 -3.13684 1.11495 3.10047 0.96979 -1.06160 0.95744 -1.17324 3.07855 -3.13769 -1.00721 1.01545 -1.00597 1.12450 -3.13601 1.01468 -3.13803 -1.11536 2.88578 0.79756 -1.24215 -1.27392 2.92105 0.88133 0.76030 -1.32793 2.91554 -3.14063 1.01014 -1.00890 1.01028 -1.12214 -3.14118 -1.00903 -3.14145 1.12269 1.03911 -1.04804 3.13703 -3.11562 1.08041 -1.01770 -1.08892 3.10711 1.00900 2.79282 -0.36983 -1.39393 1.72661 0.60725 -2.55540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000016 0.007646 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 32 14 36 14 5 6 15 16 7 17 18 8 19 20 9 21 10 22 23 12 24 25 11 26 27 13 28 29 14 30 31 33 34 35 1.4852 0.9928 1.405 0.9962 1.2521 1.544 1.5446 1.11 1.1079 1.5427 1.1123 1.1093 1.5453 1.1107 1.1106 1.5438 1.1069 1.5452 1.1103 1.1103 1.5406 1.1071 1.108 1.5457 1.1105 1.1104 1.544 1.1093 1.1094 1.5128 1.1097 1.1046 1.1066 1.1066 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 1 1 1 5 5 9 6 6 6 10 10 22 7 7 7 12 12 24 8 8 8 11 11 26 10 10 10 13 13 28 9 9 9 14 14 30 11 11 11 33 33 34 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 36 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 10 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 33 34 35 34 35 35 3 12 12 107.8048 108.9553 113.1185 109.1043 109.0153 109.3188 109.7879 106.2636 113.4301 109.8008 109.5817 108.7955 108.8257 106.143 113.1699 109.5897 109.2607 109.2232 109.1894 106.1675 111.0202 110.3205 102.6055 112.7116 109.6781 110.0394 113.4 109.2532 109.2237 109.2721 109.2555 106.1831 111.7433 109.3264 109.7947 110.0558 109.3615 106.4163 113.3344 109.3675 109.3383 109.1806 109.1803 106.191 113.0382 109.1456 109.1439 109.553 109.5225 106.2075 112.9874 108.6934 112.0878 107.84 108.8896 106.0227 110.9786 111.005 111.5463 107.5757 107.7842 107.778 121.5188 111.3298 127.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 36 36 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 5 5 5 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 9 9 30 30 31 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 7 7 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 9 21 3 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 11 26 27 11 26 27 11 26 27 14 30 31 14 30 31 14 30 31 13 28 29 13 28 29 13 28 29 33 34 35 33 34 35 33 34 35 2 3 2 3 2 57.8064 -67.8815 174.9089 -1.2363 177.6423 -173.972 -52.0181 64.1957 64.1207 -173.9254 -57.7116 -51.5282 70.4258 -173.3604 -178.3861 -56.2151 59.725 -56.5992 65.5719 -178.488 59.6016 -178.2274 -62.2873 62.4631 -173.1946 -50.2252 -60.0491 64.2931 -172.7375 -175.2839 -50.9417 72.0277 -179.0322 58.8214 -56.9287 58.5923 -63.5541 -179.3042 -57.1034 -179.2498 65.0001 -57.602 -179.6834 63.9236 177.6722 55.5908 -60.8023 54.9048 -67.1766 176.4303 -179.7841 -57.717 58.1704 -57.6482 64.419 -179.6937 58.1301 -179.8027 -63.9154 165.3994 45.7392 -71.1184 -72.9391 167.4008 50.5431 43.6239 -76.0363 167.106 -179.9408 57.8768 -57.7986 57.888 -64.2945 -179.9699 -57.8072 -179.9897 64.3349 59.5449 -60.0358 179.7495 -178.501 61.9184 -58.2964 -62.385 178.0344 57.8196 160.1657 -21.0335 -79.6843 99.1164 34.9351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:13,11,10,8,6,4,5,9,12,7,14,1,2,3/CRV:11.3,14.1/rA:36OOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s10;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200863 0.000000 4.936993 2.272839 0.000000 2.905850 7.510565 6.672443 0.000000 2.404315 6.271434 5.209026 1.534060 0.000000 4.308772 8.819111 7.721725 1.532119 2.561028 0.000000 1.429468 4.966470 4.336868 2.545412 1.534434 3.922109 0.000000 5.308467 10.102601 9.161300 2.594347 3.954538 1.532112 5.139237 0.000000 2.398900 3.728694 2.805002 3.925194 2.563358 5.123477 1.536289 6.479404 0.000000 6.720116 11.409441 10.284900 3.975360 5.154908 2.594302 6.484239 1.531522 7.717676 0.000000 7.789113 12.659224 11.668457 5.152014 6.480267 3.950039 7.696568 2.557963 9.024097 1.528967 0.000000 2.933647 2.384569 2.415123 5.130639 3.946029 6.466990 2.586481 7.722768 1.525035 9.049101 10.278954 0.000000 9.145090 13.924409 12.785199 6.460347 7.673431 5.112733 8.988474 3.899748 10.235690 2.519156 1.521181 11.559402 0.000000 4.340874 1.356078 1.224237 6.421100 5.084863 7.644905 3.917821 8.992895 2.522407 10.238763 11.541549 1.507587 12.756196 0.000000 3.280057 7.624589 6.975464 1.096833 2.159947 2.156469 2.783121 2.833086 4.220149 4.254096 5.283666 5.281171 6.645608 6.622739 0.000000 2.545841 7.594239 6.959389 1.096489 2.168244 2.145736 2.765362 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13227 0.85955 0.94155 0.90274 1.35759 1.13525 0.97778 0.53990 0.39175 0.18746 1.13229 0.85944 0.95196 0.86656 0.99958 1.21481 1.26477 0.18216 0.41837 0.50220 1.13248 0.85922 0.97440 0.83929 1.31582 1.06680 1.01790 0.44941 0.20698 0.36021 1.17425 0.81420 0.72362 0.60392 0.85616 0.89612 0.92416 0.03646 0.13381 0.20734 1.17427 0.81414 0.72621 0.61325 0.86826 0.89363 0.91549 0.05150 0.16838 0.25963 1.17427 0.81419 0.72453 0.60370 0.86660 0.88883 0.91719 0.04638 0.15273 0.19948 1.17440 0.81404 0.74106 0.54136 0.90087 0.79526 0.86524 0.02265 0.07782 0.12921 1.17427 0.81419 0.72513 0.60275 0.86522 0.88789 0.92011 0.04212 0.14855 0.19973 1.17425 0.81417 0.72503 0.61166 0.85641 0.89952 0.92752 0.04471 0.13941 0.25539 1.17427 0.81421 0.72658 0.59593 0.86623 0.88568 0.92007 0.03750 0.14262 0.19492 1.17426 0.81426 0.72645 0.58825 0.86276 0.88896 0.92322 0.04801 0.13864 0.20348 1.17418 0.81418 0.72788 0.61461 0.85484 0.91295 0.94431 0.06361 0.13944 0.23414 1.17422 0.81433 0.72682 0.66908 0.89435 0.90607 0.92187 0.17012 0.19448 0.22984 1.17460 0.81396 0.80882 0.20878 0.86697 0.86628 0.72523 0.09936 0.10232 0.17680 0.51916 0.28132 0.51619 0.26217 0.51826 0.27878 0.51749 0.26886 0.51947 0.28985 0.51954 0.28681 0.52308 0.24732 0.51902 0.28760 0.51883 0.28936 0.51481 0.25742 0.51608 0.26999 0.51887 0.28849 0.51886 0.29194 0.51942 0.27962 0.51932 0.27951 0.50880 0.22444 0.51123 0.23998 0.49910 0.17534 0.51564 0.27252 0.51564 0.27229 0.51620 0.26603 0.47802 0.14350 0.0148 0.2369 -0.0417 0.2410 -80.9719 -99.0997 -82.4152 -2.5148 0.7837 1.9091 6.5237 -11.6041 5.0804 -2.5148 0.7837 1.9091 202.5914 0.7571 -5.4036 -11.9003 -17.8769 6.8975 27.9201 -4.3359 3.8643 7.1756 -9174.0909 -449.1463 -170.0687 118.8207 -5.2124 1.5746 7.2941 -11.8987 5.6922 -1979.8315 -1720.8898 -89.9743 56.8190 7.9433 0.0351 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 0 180.11589999999995 AuxInfo=1/0/N:13,11,10,8,6,4,5,9,12,7,14,1,2,3/CRV:11.3,14.1/rA:36OOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s10;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226239 0.000000 4.767858 2.319656 0.000000 3.057019 7.531707 6.802337 0.000000 2.495844 6.291126 5.349554 1.543954 0.000000 4.430060 8.854271 7.872120 1.544630 2.577287 0.000000 1.485169 4.961098 4.396536 2.580276 1.542680 3.957256 0.000000 5.432940 10.110006 9.292318 2.579156 3.959627 1.545278 5.158264 0.000000 2.486275 3.756218 2.933306 3.952037 2.569489 5.146729 1.543816 6.493375 0.000000 6.812714 11.429038 10.428779 3.963491 5.160312 2.583052 6.503504 1.545211 7.729690 0.000000 7.936072 12.692252 11.824056 5.161582 6.506345 3.966202 7.740044 2.582464 9.060200 1.545737 0.000000 2.961428 2.410120 2.478593 5.128517 3.935337 6.474678 2.553196 7.707670 1.540564 9.040921 10.290082 0.000000 9.298404 14.001060 12.989703 6.504370 7.737335 5.160091 9.065060 3.961370 10.306663 2.577042 1.543983 11.608961 0.000000 4.247030 1.404965 1.252056 6.443494 5.105870 7.680784 3.894684 9.007374 2.546017 10.263012 11.581517 1.512799 12.839639 0.000000 3.494986 7.606287 7.165745 1.110044 2.176659 2.180034 2.856836 2.797642 4.234716 4.248931 5.270914 5.256514 6.680403 6.653131 0.000000 2.651132 7.621871 6.984868 1.107939 2.173943 2.184521 2.756462 2.827641 4.238342 4.261699 5.297124 5.224877 6.696151 6.576332 1.774427 0.000000 2.737947 6.529331 5.237852 2.187347 1.112294 2.769527 2.173193 4.234921 2.841035 5.242203 6.665108 4.265323 7.780885 5.229392 3.097648 2.581517 0.000000 3.441977 6.387195 5.407170 2.182316 1.109342 2.859974 2.171400 4.276400 2.734907 5.333653 6.724210 4.171979 7.871129 5.219501 2.493083 3.090000 1.775946 0.000000 5.044746 8.964724 7.919408 2.184042 2.797416 1.110721 4.269876 2.179866 5.251208 2.816875 4.256325 6.659243 5.282569 7.784439 2.550210 3.101041 3.042970 2.630030 0.000000 4.510479 9.002995 7.791355 2.179659 2.819672 1.110555 4.220393 2.179303 5.282018 2.804633 4.250232 6.656624 5.270857 7.747549 3.095536 2.528919 2.554504 3.231345 1.775942 0.000000 2.036782 5.065577 4.968488 2.757074 2.180618 4.242124 1.106897 5.239719 2.186256 6.675338 7.789329 2.763520 9.185356 4.235637 2.588520 2.954579 3.089092 2.584902 4.520954 4.747729 0.000000 5.701048 10.163598 9.555764 2.814269 4.243394 2.179941 5.303667 1.110299 6.665334 2.180127 2.809113 7.792908 4.249424 9.155252 2.575123 3.166994 4.765614 4.431559 2.530744 3.095081 5.156418 0.000000 5.218934 10.184295 9.441028 2.798952 4.249797 2.179531 5.251047 1.110262 6.679206 2.179884 2.812606 7.777519 4.250991 9.112464 3.101229 2.592111 4.464942 4.807349 3.095239 2.539552 5.340809 1.775552 0.000000 3.438942 4.029739 3.199538 4.188016 2.777661 5.238385 2.177215 6.621511 1.107081 7.778917 9.141683 2.183744 10.333972 2.911421 4.336816 4.723064 3.164520 2.479907 5.109713 5.472346 2.563547 6.707380 6.978900 0.000000 2.770990 4.053442 2.599311 4.293948 2.826315 5.296591 2.183949 6.724836 1.108013 7.843818 9.239577 2.175509 10.402658 2.677321 4.814733 4.523740 2.646201 3.065863 5.422111 5.200416 3.100753 7.064142 6.887430 1.773884 0.000000 7.231666 11.520612 10.467345 4.258220 5.277008 2.812195 6.703400 2.181530 7.803959 1.110523 2.179568 9.179560 2.803369 10.345388 4.458336 4.800427 5.391706 5.217817 2.589281 3.123445 6.863354 2.538901 3.096646 7.697639 7.931240 0.000000 6.859768 11.541891 10.366979 4.249999 5.285646 2.815232 6.664409 2.181068 7.819320 1.110411 2.179481 9.169316 2.802686 10.311021 4.782271 4.442964 5.132438 5.544644 3.147848 2.579392 7.004565 3.096463 2.534715 7.939260 7.778503 1.775943 0.000000 8.119181 12.731048 12.027815 5.279669 6.678809 4.250077 7.834087 2.808658 9.180098 2.178222 1.109322 10.350299 2.181957 11.692804 5.153106 5.483439 7.010216 6.819305 4.441575 4.781266 7.730193 2.578223 3.134808 9.199507 9.485157 2.533343 3.093395 0.000000 7.789685 12.749936 11.940384 5.272727 6.685366 4.251902 7.800440 2.808050 9.192851 2.178258 1.109400 10.340872 2.181621 11.662117 5.435178 5.173284 6.812799 7.072074 4.788360 4.445191 7.855337 3.128011 2.581345 9.402170 9.357680 3.093550 2.533570 1.774366 0.000000 2.482720 2.814453 3.041654 5.163614 4.154704 6.571769 2.673747 7.702726 2.168109 9.083925 10.263031 1.109725 11.622122 2.132764 5.351601 5.021293 4.420275 4.650416 6.933213 6.698827 2.900209 7.834492 7.613068 3.082185 2.605989 9.354086 9.171684 10.359012 10.194369 0.000000 3.486467 2.496755 3.274352 5.356840 4.320074 6.763769 2.923013 7.898356 2.207579 9.283475 10.462672 1.104646 11.824887 2.142623 5.252436 5.512211 4.879230 4.434436 6.894344 7.111842 2.699898 7.827360 8.005043 2.496253 3.102274 9.386308 9.537273 10.405488 10.541366 1.768742 0.000000 0.992846 5.497160 4.663397 3.328173 2.646172 4.473005 2.023172 5.560022 2.713671 6.814229 8.001656 3.343939 9.280057 4.388343 4.016231 2.896703 2.462285 3.632441 5.113892 4.306563 2.866502 6.006206 5.323274 3.701977 2.583631 7.253031 6.700901 8.314996 7.838136 2.868501 4.091910 0.000000 9.367513 14.130305 12.978946 6.718261 7.859258 5.317750 9.217506 4.282887 10.411857 2.842262 2.198131 11.745897 1.106578 12.915786 7.064550 6.846288 7.746403 8.053893 5.504517 5.194028 9.461806 4.812854 4.472574 10.493421 10.392243 3.163086 2.614649 3.108446 2.549423 11.726377 12.060788 9.232643 0.000000 9.648705 14.117730 13.065319 6.727704 7.858468 5.320989 9.250460 4.286500 10.405404 2.846500 2.198478 11.758687 1.106595 12.948554 6.851822 7.088310 7.926998 7.836711 5.209233 5.491463 9.361207 4.475075 4.817439 10.316230 10.513193 2.620050 3.168338 2.547194 3.108394 11.874741 11.945542 9.647424 1.785666 0.000000 10.109480 14.886374 13.958523 7.358345 8.666984 6.099748 9.935204 4.780901 11.231262 3.540398 2.204595 12.485679 1.105654 13.758888 7.455195 7.476474 8.758419 8.831677 6.271222 6.261182 9.989853 4.937652 4.938912 11.280640 11.368245 3.820834 3.818238 2.531579 2.528145 12.458208 12.661203 10.130318 1.787282 1.787225 0.000000 6.050069 0.996202 2.386491 8.363291 7.054680 9.630926 5.796379 10.936736 4.488303 12.213356 13.516002 3.274088 14.790065 1.968661 8.492214 8.469321 7.195251 7.111303 9.707951 9.716113 5.986313 11.032226 11.027273 4.699685 4.610953 12.279353 12.278281 13.589287 13.587984 3.666516 3.460170 6.214944 14.881295 14.887316 15.700267 0.000000 3.1870702 0.1258377 0.1240043 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= 171 171 172 172 172 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6679 LenP2D= 21368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.37D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 171 171 171 171 171 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -656.745745467766 -656.902717039866 -0.156971572100 -657.062446377663 -0.159729337797 -655.918085296335 1.144361081328 -657.056652805065 -1.138567508729 -657.188566914138 -0.131914109073 -657.188955172726 -0.000388258588 -657.189348321218 -0.000393148491 -657.189384529310 -0.000036208093 -657.189260732674 0.000123796636 -657.189260085449 0.000000647225 -657.189261016988 -0.000000931539 -657.189261039839 -0.000000022851 -657.189261057868 -0.000000018028 -657.189261058945 -0.000000001078 -657.189261058948 -0.000000000003 -657.189261058953 -0.000000000005 -657.189261059 17 6.547057947886e+02 -3.262011885387e+03 1.086073366042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.81993055e-03 9.31919739e-02 -1.63906991e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000110991 -0.037866050 0.000589713 0.016736767 -0.026044493 0.006662187 0.006306562 0.044824009 -0.011460018 -0.005600514 -0.000876695 -0.000037090 -0.002457524 -0.001772856 0.006378424 -0.001685483 0.007131163 0.000629346 0.007279241 0.018562040 -0.000801984 0.003823647 -0.005772605 0.001602939 -0.002750368 0.011584527 0.002743997 0.007620272 -0.001857184 -0.000509492 0.002827385 0.003507766 -0.000180950 -0.002203639 -0.002607247 0.004056384 -0.005681196 -0.002014413 0.000199921 -0.027586886 -0.015925078 0.004547776 -0.000106724 -0.003804236 0.007530891 0.002848212 -0.006498980 -0.002828668 0.002611211 0.004788016 -0.007776057 -0.000260338 0.007160506 0.004065303 -0.000303438 0.008290558 0.004303934 0.000615045 0.004232284 -0.007950681 -0.001290677 -0.006866396 0.004346059 -0.000349615 -0.004539567 0.007543101 -0.000648700 -0.007492823 -0.004555014 0.001496990 0.005851780 0.002762511 -0.002067181 0.005069960 -0.005547852 -0.001090171 0.006883363 0.004839381 -0.000567546 0.004623115 -0.007323237 0.000679002 -0.004728178 0.006757097 0.001343314 -0.006760330 -0.004300337 -0.000474192 -0.008925691 -0.000366825 0.002306243 -0.008218124 0.004112943 -0.000515578 0.004399357 -0.016236193 -0.000527022 0.003792849 -0.006258067 -0.001067063 0.005986137 0.004260823 -0.007900158 -0.001893687 0.000073517 0.008751111 0.007777203 -0.001873782 0.044824009 0.008802179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -657.201915457685 -657.202010284811 -0.000094827126 -657.202006915341 0.000003369470 -657.202012292722 -0.000005377381 -657.201918335525 0.000093957196 -657.201918120398 0.000000215127 -657.201918491992 -0.000000371594 -657.201918556313 -0.000000064321 -657.201918559395 -0.000000003081 -657.201918559464 -0.000000000070 -657.201918559488 -0.000000000024 -657.201918559493 -0.000000000004 -657.201918559 12 6.538494020331e+02 -3.241876104414e+03 1.076550682211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.810070 -18.767042 -18.760006 -10.038319 -9.952299 -9.914655 -9.903545 -9.897692 -9.887449 -9.887302 -9.886128 -9.884849 -9.884099 -9.877775 -1.015673 -0.935192 -0.926237 -0.736313 -0.725204 -0.705282 -0.674131 -0.640202 -0.603441 -0.564140 -0.537492 -0.530372 -0.511968 -0.508906 -0.450082 -0.438059 -0.427132 -0.420665 -0.413863 -0.406275 -0.389817 -0.380948 -0.372718 -0.363668 -0.359893 -0.351444 -0.338781 -0.332981 -0.322107 -0.318987 -0.311285 -0.303815 -0.293837 -0.291458 -0.278118 -0.277037 -0.276060 -0.270952 -0.268541 -0.262121 -0.233607 -0.222287 -0.050398 0.037944 0.042464 0.083385 0.087385 0.090346 0.097201 0.107214 0.107960 0.114608 0.127190 0.133592 0.138239 0.145213 0.149020 0.152320 0.158316 0.161829 0.170145 0.174584 0.179817 0.182374 0.189927 0.190256 0.192594 0.196584 0.199019 0.213368 0.217077 0.225608 0.231223 0.240545 0.242659 0.246691 0.261700 0.265207 0.274951 0.280813 0.290391 0.299680 0.307437 0.311965 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2.956656 2.750082 2.958493 3.045957 3.006602 3.030545 3.087267 2.918372 3.069807 2.760241 2.958632 2.691554 3.074429 3.064964 2.735132 2.644358 2.508392 2.575615 2.591590 2.549522 2.673515 2.612949 2.559108 2.597594 2.609856 2.610463 2.610187 2.658046 2.749595 2.789412 2.740641 2.748695 2.872154 3.400972 4.221166 4.953609 5.151621 57.405088 57.414783 57.417060 57.415669 57.409043 57.402811 57.394004 57.377366 57.377787 57.377426 57.371004 105.855313 105.849746 105.843003 6.538494020331D+02 PT1817.200S 2017-04-28T13:22:58.000+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 30 31 32 33 34 35 36 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.425834 -0.392133 -0.222501 -0.370040 -0.484752 -0.387877 -0.061917 -0.379948 -0.448077 -0.358007 -0.368303 -0.480144 -0.701185 0.156895 0.199513 0.221638 0.202960 0.213651 0.190681 0.193657 0.229605 0.193372 0.191812 0.227774 0.213924 0.192643 0.189204 0.200965 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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 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 -18.81007 -18.76704 -18.76001 -10.03832 -9.95230 -9.91466 -9.90355 -9.89769 -9.88745 -9.88730 -9.88613 -9.88485 -9.88410 -9.87777 -1.01567 -0.93519 -0.92624 -0.73631 -0.72520 -0.70528 -0.67413 -0.64020 -0.60344 -0.56414 -0.53749 -0.53037 -0.51197 -0.50891 -0.45008 -0.43806 -0.42713 -0.42067 -0.41386 -0.40627 -0.38982 -0.38095 -0.37272 -0.36367 -0.35989 -0.35144 -0.33878 -0.33298 -0.32211 -0.31899 -0.31129 -0.30382 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85945 0.94789 0.91516 1.34783 1.11964 0.96165 0.54893 0.40355 0.20376 1.13239 0.85935 0.95577 0.88976 0.98980 1.21525 1.23511 0.20650 0.45132 0.48147 1.13254 0.85917 0.97734 0.85187 1.30370 1.03954 1.03173 0.45637 0.26466 0.32371 1.17429 0.81421 0.72249 0.61908 0.85188 0.88802 0.91757 0.04179 0.14079 0.19585 1.17430 0.81417 0.72359 0.62756 0.86447 0.88333 0.91126 0.05023 0.15181 0.25560 1.17431 0.81421 0.72339 0.61962 0.86009 0.88081 0.91025 0.04976 0.14748 0.20032 1.17448 0.81405 0.74064 0.56197 0.89639 0.82336 0.80832 0.02222 0.10174 0.11175 1.17431 0.81422 0.72385 0.61822 0.85870 0.88127 0.91166 0.04595 0.14696 0.19846 1.17428 0.81421 0.72341 0.62807 0.84929 0.88704 0.93147 0.04881 0.12912 0.24952 1.17432 0.81423 0.72482 0.61193 0.85876 0.88006 0.91039 0.03990 0.14473 0.19385 1.17431 0.81428 0.72447 0.60711 0.85272 0.88277 0.91330 0.04828 0.14624 0.19310 1.17421 0.81420 0.72522 0.63974 0.84749 0.90900 0.94019 0.05799 0.15016 0.21627 1.17426 0.81436 0.72495 0.68423 0.88455 0.89999 0.91399 0.17001 0.20044 0.22962 1.17473 0.81392 0.81072 0.25204 0.85849 0.80519 0.74413 0.09844 0.11485 0.15351 0.51370 0.29341 0.51158 0.26801 0.51206 0.28781 0.51201 0.28265 0.51383 0.29641 0.51384 0.29419 0.51795 0.27114 0.51359 0.29596 0.51347 0.29435 0.51204 0.27002 0.50915 0.25996 0.51349 0.29922 0.51353 0.29891 0.51416 0.29081 0.51409 0.29051 0.49928 0.22079 0.50759 0.24353 0.48965 0.18663 0.51093 0.27942 0.51093 0.27950 0.51138 0.27307 0.47350 0.15160 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.440243 -0.416712 -0.240624 -0.365986 -0.456318 -0.380240 -0.054922 -0.373587 -0.435223 -0.353010 -0.356577 -0.474460 -0.696408 0.173976 0.192887 0.220413 0.200130 0.205348 0.189762 0.191970 0.210905 0.190451 0.192177 0.217937 0.230889 0.187290 0.187565 0.195036 0.195398 0.279923 0.248874 0.323724 0.209650 0.209565 0.215545 0.374897 0.00000 -2.92702846e-01 2.01046661e-01 2.37753684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7440 0.5110 0.6043 1.0862 -86.6935 -96.6574 -84.9627 -2.0285 3.2257 2.2757 2.7444 -7.2196 4.4752 -2.0285 3.2257 2.2757 160.2016 5.3928 -0.3053 -3.7070 -17.5245 18.4908 15.6027 -3.4336 9.6645 14.4485 -9550.6048 -407.7573 -209.6138 78.5610 61.2864 33.6908 10.3569 11.2107 13.1543 -1951.5346 -1826.5083 -98.9404 107.7983 24.6640 -0.1007 0 -657.2019186 2.385E-9 3.558E-5 2.0403869,-5.3675762,3.3271893,-1.5081688,2.3982633,1.6919619 C01 [X(C11H22O3)] -0.2927028 0.2010467 0.2377537 @ -0.000011339 -0.000065660 -0.000100665 0.000030698 0.000008485 0.000001171 -0.000008535 -0.000136420 0.000065575 -0.000000388 -0.000029967 0.000012963 0.000041164 0.000015910 -0.000035504 0.000005810 -0.000021753 0.000000606 -0.000016078 0.000088294 0.000126209 -0.000002755 0.000027111 -0.000001008 -0.000029290 -0.000042312 -0.000046457 -0.000005224 0.000010685 -0.000002190 0.000007407 -0.000032679 0.000013226 0.000070799 -0.000067175 0.000028049 0.000005714 0.000018457 -0.000005961 -0.000017187 0.000166698 -0.000101159 -0.000003920 0.000020998 -0.000000561 -0.000000755 0.000010405 0.000015802 -0.000006688 -0.000019596 0.000005942 -0.000010885 -0.000001995 -0.000017108 -0.000000669 0.000004472 -0.000017973 -0.000002221 -0.000012555 -0.000000424 0.000000097 0.000016965 -0.000007892 -0.000001002 0.000014220 0.000003980 0.000002058 -0.000000139 0.000017839 0.000011402 0.000013850 -0.000017209 0.000001610 0.000006567 -0.000002741 0.000002173 -0.000006258 -0.000018680 -0.000001843 -0.000019046 0.000002192 -0.000001204 0.000024003 -0.000000941 -0.000001863 0.000011508 0.000020052 -0.000025455 0.000023212 0.000011400 -0.000011606 0.000035807 0.000004090 0.000006356 -0.000021742 0.000052638 -0.000002985 -0.000017812 0.000004281 -0.000001056 -0.000006942 -0.000015828 0.000002874 0.000003698 0.000001962 -0.000025217 -0.000019293 0.000004323 180.11589999999995 AuxInfo=1/0/N:13,11,10,8,6,4,5,9,12,7,14,1,2,3/CRV:11.3,14.1/rA:36OOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s10;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000024514 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,11,10,8,6,4,5,9,12,7,14,1,2,3/CRV:11.3,14.1/rA:36OOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s10;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4422.inp" -scrdir="/scratch/" chk=000024514-Freq.chk nprocshared=8 mem=31GB #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 000024514 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000156 0.000045 0.093678 0.028766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056211e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.2741072019 184 424 184 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 180.11589999999995 AuxInfo=1/0/N:13,11,10,8,6,4,5,9,12,7,14,1,2,3/CRV:11.3,14.1/rA:36OOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s10;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226239 0.000000 4.767858 2.319656 0.000000 3.057018 7.531706 6.802337 0.000000 2.495844 6.291126 5.349553 1.543954 0.000000 4.430059 8.854270 7.872120 1.544630 2.577287 0.000000 1.485169 4.961098 4.396537 2.580276 1.542680 3.957255 0.000000 5.432940 10.110006 9.292318 2.579156 3.959627 1.545278 5.158264 0.000000 2.486275 3.756218 2.933307 3.952036 2.569489 5.146729 1.543816 6.493374 0.000000 6.812714 11.429038 10.428779 3.963492 5.160312 2.583052 6.503503 1.545210 7.729689 0.000000 7.936072 12.692252 11.824056 5.161583 6.506345 3.966203 7.740044 2.582465 9.060200 1.545738 0.000000 2.961428 2.410120 2.478594 5.128516 3.935336 6.474678 2.553196 7.707670 1.540564 9.040920 10.290082 0.000000 9.298404 14.001060 12.989703 6.504370 7.737336 5.160092 9.065060 3.961371 10.306663 2.577042 1.543983 11.608960 0.000000 4.247030 1.404965 1.252056 6.443494 5.105870 7.680783 3.894684 9.007374 2.546017 10.263012 11.581517 1.512800 12.839639 0.000000 3.494986 7.606287 7.165745 1.110044 2.176660 2.180034 2.856835 2.797642 4.234716 4.248931 5.270915 5.256513 6.680404 6.653131 0.000000 2.651132 7.621871 6.984868 1.107939 2.173943 2.184521 2.756462 2.827641 4.238342 4.261698 5.297124 5.224876 6.696151 6.576332 1.774427 0.000000 2.737946 6.529331 5.237852 2.187347 1.112293 2.769527 2.173192 4.234921 2.841035 5.242203 6.665109 4.265322 7.780885 5.229391 3.097648 2.581516 0.000000 3.441977 6.387195 5.407170 2.182316 1.109342 2.859974 2.171400 4.276400 2.734906 5.333654 6.724211 4.171979 7.871129 5.219500 2.493082 3.090000 1.775946 0.000000 5.044746 8.964724 7.919409 2.184042 2.797416 1.110722 4.269876 2.179865 5.251208 2.816875 4.256325 6.659243 5.282569 7.784439 2.550210 3.101041 3.042970 2.630031 0.000000 4.510479 9.002995 7.791355 2.179660 2.819673 1.110555 4.220393 2.179303 5.282018 2.804633 4.250232 6.656624 5.270857 7.747549 3.095537 2.528919 2.554504 3.231346 1.775942 0.000000 2.036782 5.065576 4.968488 2.757074 2.180618 4.242124 1.106896 5.239719 2.186256 6.675338 7.789330 2.763520 9.185357 4.235637 2.588520 2.954579 3.089091 2.584902 4.520954 4.747729 0.000000 5.701048 10.163598 9.555764 2.814269 4.243394 2.179941 5.303667 1.110299 6.665333 2.180127 2.809113 7.792908 4.249424 9.155252 2.575123 3.166993 4.765613 4.431559 2.530743 3.095080 5.156418 0.000000 5.218933 10.184295 9.441028 2.798952 4.249797 2.179531 5.251047 1.110263 6.679206 2.179884 2.812607 7.777519 4.250992 9.112463 3.101230 2.592111 4.464942 4.807349 3.095239 2.539552 5.340809 1.775552 0.000000 3.438943 4.029739 3.199538 4.188016 2.777661 5.238386 2.177215 6.621511 1.107081 7.778917 9.141684 2.183744 10.333973 2.911421 4.336816 4.723065 3.164520 2.479907 5.109714 5.472347 2.563547 6.707380 6.978900 0.000000 2.770990 4.053442 2.599310 4.293947 2.826314 5.296591 2.183949 6.724835 1.108014 7.843818 9.239578 2.175509 10.402658 2.677321 4.814733 4.523740 2.646200 3.065863 5.422111 5.200416 3.100752 7.064142 6.887429 1.773885 0.000000 7.231666 11.520612 10.467346 4.258221 5.277009 2.812195 6.703400 2.181529 7.803959 1.110523 2.179568 9.179560 2.803369 10.345388 4.458337 4.800427 5.391707 5.217818 2.589281 3.123445 6.863355 2.538901 3.096646 7.697640 7.931241 0.000000 6.859768 11.541890 10.366978 4.249999 5.285646 2.815232 6.664409 2.181068 7.819320 1.110412 2.179482 9.169316 2.802686 10.311021 4.782271 4.442963 5.132438 5.544645 3.147848 2.579392 7.004565 3.096462 2.534715 7.939260 7.778503 1.775943 0.000000 8.119181 12.731048 12.027815 5.279670 6.678809 4.250077 7.834087 2.808658 9.180098 2.178222 1.109321 10.350299 2.181957 11.692804 5.153107 5.483440 7.010216 6.819305 4.441574 4.781266 7.730194 2.578224 3.134809 9.199507 9.485157 2.533342 3.093395 0.000000 7.789685 12.749935 11.940384 5.272727 6.685366 4.251902 7.800439 2.808049 9.192851 2.178257 1.109400 10.340871 2.181621 11.662117 5.435178 5.173284 6.812799 7.072074 4.788359 4.445191 7.855336 3.128010 2.581345 9.402170 9.357679 3.093549 2.533570 1.774365 0.000000 2.482720 2.814453 3.041654 5.163614 4.154704 6.571770 2.673747 7.702726 2.168109 9.083925 10.263032 1.109725 11.622123 2.132764 5.351602 5.021293 4.420275 4.650416 6.933213 6.698828 2.900209 7.834492 7.613068 3.082185 2.605989 9.354087 9.171684 10.359012 10.194369 0.000000 3.486468 2.496755 3.274352 5.356840 4.320074 6.763768 2.923013 7.898356 2.207579 9.283475 10.462672 1.104646 11.824887 2.142623 5.252435 5.512211 4.879229 4.434435 6.894344 7.111842 2.699897 7.827360 8.005042 2.496253 3.102274 9.386308 9.537272 10.405488 10.541366 1.768742 0.000000 0.992846 5.497160 4.663397 3.328173 2.646172 4.473005 2.023173 5.560022 2.713671 6.814229 8.001657 3.343939 9.280057 4.388343 4.016231 2.896703 2.462284 3.632442 5.113893 4.306563 2.866502 6.006206 5.323274 3.701978 2.583631 7.253032 6.700900 8.314996 7.838135 2.868501 4.091910 0.000000 9.367513 14.130305 12.978946 6.718262 7.859258 5.317750 9.217506 4.282887 10.411857 2.842262 2.198131 11.745897 1.106578 12.915786 7.064550 6.846289 7.746403 8.053893 5.504517 5.194028 9.461806 4.812854 4.472574 10.493422 10.392243 3.163085 2.614649 3.108445 2.549423 11.726378 12.060788 9.232643 0.000000 9.648705 14.117730 13.065319 6.727704 7.858468 5.320989 9.250459 4.286500 10.405404 2.846501 2.198478 11.758687 1.106596 12.948553 6.851822 7.088310 7.926998 7.836711 5.209232 5.491463 9.361207 4.475075 4.817440 10.316230 10.513193 2.620049 3.168338 2.547194 3.108394 11.874741 11.945541 9.647424 1.785666 0.000000 10.109480 14.886374 13.958522 7.358346 8.666984 6.099747 9.935203 4.780900 11.231262 3.540398 2.204595 12.485679 1.105654 13.758887 7.455195 7.476474 8.758419 8.831676 6.271221 6.261181 9.989853 4.937651 4.938912 11.280640 11.368244 3.820833 3.818238 2.531578 2.528145 12.458208 12.661203 10.130318 1.787281 1.787225 0.000000 6.050068 0.996202 2.386490 8.363291 7.054679 9.630926 5.796379 10.936735 4.488303 12.213356 13.516002 3.274088 14.790064 1.968661 8.492214 8.469321 7.195251 7.111302 9.707951 9.716113 5.986313 11.032226 11.027272 4.699684 4.610952 12.279353 12.278280 13.589286 13.587983 3.666516 3.460170 6.214944 14.881295 14.887316 15.700266 0.000000 C11H22O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,11,10,8,6,4,5,9,12,7,14,1,2,3/CRV:11.3,14.1/rA:36OOO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s10;s9;s11;s2s3s12;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1870703 0.1258377 0.1240043 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= 8256 NPrTT= 40830 LenC2= 6679 LenP2D= 21368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.37D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 171 171 171 171 171 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -656.779528367367 -656.926637636157 -0.147109268790 -657.056343631794 -0.129705995638 -655.898147546338 1.158196085456 -657.072207126475 -1.174059580137 -657.199760267227 -0.127553140751 -657.201448040372 -0.001687773145 -657.202106348733 -0.000658308361 -657.202173186365 -0.000066837632 -657.202176185802 -0.000002999437 -657.201845854142 0.000330331660 -657.201845903065 -0.000000048923 -657.201845946573 -0.000000043508 -657.201846050857 -0.000000104284 -657.201846056584 -0.000000005727 -657.201846056780 -0.000000000196 -657.201846056805 -0.000000000025 -657.201846056820 -0.000000000015 -657.201846057 18 6.538496784864e+02 -3.241876492952e+03 1.076550861207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137508. IVT= 123078 IEndB= 123078 NGot= 4160749568 MDV= 4015777781 LenX= 4015777781 LenY= 4015743484 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024954. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.17D-15 1.00D-09 XBig12= 1.21D+02 4.40D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 3.48D+01 1.13D+00. 108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 1.09D-01 6.15D-02. 107 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 3.65D-05 5.34D-04. 45 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 2.17D-09 7.01D-06. 4 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 1.97D-13 4.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.569 -0.019 113.601 2.094 4.808 105.738 199.766 1.736 206.934 4.630 16.553 190.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.200S 2017-04-28T13:25:33.000+02:00 -18.81007 -18.76704 -18.76000 -10.03832 -9.95230 -9.91466 -9.90354 -9.89769 -9.88744 -9.88730 -9.88612 -9.88484 -9.88409 -9.87777 -1.01567 -0.93519 -0.92623 -0.73631 -0.72520 -0.70528 -0.67413 -0.64020 -0.60344 -0.56414 -0.53749 -0.53037 -0.51197 -0.50891 -0.45008 -0.43806 -0.42713 -0.42066 -0.41386 -0.40627 -0.38981 -0.38094 -0.37272 -0.36367 -0.35989 -0.35144 -0.33878 -0.33298 -0.32211 -0.31898 -0.31128 -0.30382 -0.29384 -0.29146 -0.27812 -0.27704 -0.27606 -0.27095 -0.26854 -0.26212 -0.23361 -0.22228 -0.05040 0.03794 0.04247 0.08338 0.08738 0.09034 0.09720 0.10721 0.10796 0.11461 0.12719 0.13359 0.13824 0.14522 0.14902 0.15232 0.15831 0.16183 0.17015 0.17459 0.17982 0.18238 0.18993 0.19026 0.19260 0.19659 0.19903 0.21337 0.21708 0.22561 0.23123 0.24054 0.24266 0.24669 0.26170 0.26520 0.27495 0.28081 0.29038 0.29968 0.30744 0.31196 0.31222 0.33515 0.34053 0.34465 0.35196 0.36195 0.36710 0.37892 0.38556 0.38839 0.40883 0.41380 0.42860 0.44087 0.46014 0.46220 0.47473 0.49010 0.49381 0.50231 0.51247 0.52003 0.53701 0.54048 0.56789 0.59118 0.60779 0.65572 0.68230 0.69447 0.73222 0.76391 0.78688 0.79554 0.81359 0.83535 0.85692 0.85734 0.89278 0.90811 0.92711 0.95207 0.96160 0.97594 0.97895 0.99415 1.00261 1.01424 1.01514 1.03640 1.05783 1.07448 1.08558 1.08837 1.12099 1.13263 1.14977 1.15794 1.16834 1.17605 1.18082 1.18927 1.21643 1.24828 1.28400 1.30287 1.37939 1.45477 1.53883 1.56437 1.65636 1.68869 22.38951 22.48415 22.53278 22.57688 22.60146 22.62145 22.64684 22.66341 22.67145 22.68615 22.69194 41.44911 41.50310 41.52661 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.440251 -0.416720 -0.240627 -0.365938 -0.456303 -0.380186 -0.054891 -0.373567 -0.435279 -0.352957 -0.356528 -0.474451 -0.696429 0.173992 0.192868 0.220389 0.200118 0.205343 0.189739 0.191946 0.210922 0.190432 0.192163 0.217948 0.230894 0.187271 0.187544 0.195019 0.195382 0.279914 0.248873 0.323710 0.209649 0.209564 0.215546 0.374899 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 O O O C C C C C C C C C C C -0.116541 -0.041821 -0.240627 0.047319 -0.050841 0.001500 0.156031 0.009029 0.013564 0.021857 0.033874 0.054336 -0.061670 0.173992 0.00000 2.95232929e-01 1.78951219e-01 -2.51860809e-01 1.72569222e+02 -1.86984140e-02 1.13600758e+02 2.09371002e+00 4.80829599e+00 1.05738270e+02 -38.1175 -6.7545 -2.8923 -0.0007 -0.0003 0.0010 14.9933 19.1416 31.7802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.9101 17.6809 31.7682 35.1878 49.1192 78.4335 84.7854 90.1112 125.9315 136.8530 143.3992 156.6224 184.7362 234.9283 253.1864 276.0355 333.4629 349.0488 401.0980 431.8091 451.2032 504.1714 516.5057 539.2336 604.6491 650.3301 719.0189 727.9370 754.1051 761.7782 806.5520 848.2745 875.0098 888.5218 909.4237 976.5944 988.1914 1000.5834 1011.6816 1028.5934 1049.2289 1065.4768 1070.1055 1076.5780 1083.8983 1091.4378 1106.8003 1126.1677 1151.4121 1186.4251 1211.8316 1222.1470 1231.9433 1247.4280 1256.2445 1266.9381 1279.7616 1285.6683 1288.4951 1293.1647 1312.9489 1321.3175 1335.3244 1350.3314 1354.1236 1360.3333 1363.5050 1375.0864 1389.1921 1441.3097 1450.9268 1459.8758 1460.5655 1465.1849 1467.5083 1475.3777 1477.8873 1482.9704 1487.5852 1662.6037 2944.6929 2947.6988 2949.0072 2955.4251 2964.8725 2967.5669 2970.8052 2981.7538 2982.4863 2987.5843 2991.2955 3000.2626 3011.1171 3019.0427 3029.8341 3040.4493 3046.2234 3066.7720 3066.9645 3069.8941 3509.9270 3532.0067 2.0678 4.2661 5.0638 3.6591 3.6119 2.4717 3.2832 2.1169 2.4745 1.9984 2.3541 4.1538 4.5326 1.1051 3.9803 3.8073 1.1930 2.8952 3.1601 2.5928 2.8040 2.1367 3.4543 2.4485 3.4173 1.4820 1.0629 1.0969 1.1971 1.6050 1.4295 2.2854 2.8663 1.8928 1.4055 1.5344 3.5788 2.2991 1.7305 3.7530 2.4442 2.0072 1.7486 2.4453 2.2087 2.2672 1.7343 3.0067 1.3284 1.7508 1.3084 1.4119 1.3349 1.3636 1.3736 1.2196 1.0495 1.2790 1.1307 1.1185 1.4119 1.2526 1.4771 1.5711 1.6669 1.6030 1.2518 1.7248 1.2171 1.0800 1.0860 1.0713 1.0730 1.0822 1.0793 1.0783 1.0442 1.0842 1.0875 8.1112 1.0612 1.0598 1.0589 1.0593 1.0600 1.0603 1.0365 1.0962 1.0634 1.0629 1.0981 1.0933 1.1011 1.0904 1.1039 1.1014 1.0994 1.0982 1.1003 1.0993 1.0638 1.0656 0.0005 0.0008 0.0030 0.0027 0.0051 0.0090 0.0139 0.0101 0.0231 0.0221 0.0285 0.0600 0.0911 0.0359 0.1503 0.1709 0.0782 0.2078 0.2995 0.2848 0.3363 0.3200 0.5430 0.4195 0.7361 0.3693 0.3238 0.3424 0.4011 0.5488 0.5479 0.9689 1.2930 0.8804 0.6849 0.8622 2.0591 1.3562 1.0436 2.3394 1.5854 1.3425 1.1797 1.6698 1.5289 1.5912 1.2517 2.2467 1.0377 1.4520 1.1320 1.2425 1.1936 1.2501 1.2772 1.1534 1.0127 1.2456 1.1061 1.1020 1.4340 1.2884 1.5517 1.6879 1.8008 1.7477 1.3712 1.9216 1.3839 1.3219 1.3470 1.3452 1.3486 1.3688 1.3695 1.3829 1.3437 1.4048 1.4179 13.2103 5.4216 5.4256 5.4259 5.4512 5.4898 5.5015 5.3897 5.7423 5.5731 5.5894 5.7890 5.7984 5.8823 5.8555 5.9705 5.9988 6.0106 6.0852 6.0981 6.1038 7.7218 7.8325 0.2987 0.0626 0.1008 2.2131 0.1703 0.0029 0.4848 0.1716 1.9176 0.3059 4.1938 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