Gaussian 09 GINC-KIMIK2125 CBGUSER 000092239 EM64L-G09RevD.01 20-Jun-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:11,10,8,9,6,7,5,4,3,2,1/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;s1;s7;s6;s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12398.inp" -scrdir="/scratch/" chk=000092239.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 000092239 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 8 12 3 13 14 4 15 16 5 17 18 7 19 20 10 21 22 9 23 24 25 26 27 11 28 29 30 31 32 33 34 35 1.5447 1.5417 1.5335 1.098 1.5331 1.0978 1.0977 1.5316 1.0962 1.0948 1.5315 1.0971 1.0971 1.5303 1.0971 1.0972 1.5231 1.0949 1.0967 1.5293 1.0968 1.0966 1.0955 1.0942 1.0952 1.5205 1.0963 1.0961 1.0937 1.0945 1.095 1.0947 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 6 6 8 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 5 5 17 4 4 4 7 7 19 1 1 1 10 10 21 5 5 5 9 9 23 1 1 1 25 25 26 7 7 7 11 11 28 6 6 6 30 30 31 9 9 9 33 33 34 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 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 6 8 12 8 12 12 3 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.8447 108.8863 108.0311 111.71 108.3952 107.8256 113.8342 109.4381 108.8533 109.1304 108.7141 106.6191 111.0671 109.7831 110.5027 109.6916 108.1505 107.5654 113.4263 109.2868 109.2004 108.9745 108.9735 106.7639 113.43 109.1291 108.8383 109.1913 109.2884 106.7471 113.8921 109.7689 110.0537 106.8164 109.1109 106.9248 111.2034 109.5616 109.431 109.5358 109.857 107.1635 110.8173 111.395 111.2248 106.9644 107.9817 108.2856 111.4922 109.8556 109.8829 109.0806 109.2 107.2275 111.6014 111.0719 109.9814 108.6448 107.3882 108.0139 110.9839 110.2631 111.0072 108.0851 108.3103 108.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 28 28 28 29 29 29 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 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 13 14 3 13 14 3 13 14 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 7 19 20 7 19 20 7 19 20 9 23 24 9 23 24 9 23 24 30 31 32 30 31 32 30 31 32 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 58.9981 -63.4021 -179.5695 -177.0606 60.5392 -55.6282 -60.2134 177.3864 61.2191 -179.1973 -59.4982 57.9218 58.4611 178.1603 -64.4197 -60.2011 59.4981 176.9181 52.4463 171.4079 -67.6841 176.4675 -64.5709 56.3371 -64.5319 54.4297 175.3377 176.9033 55.4169 -63.0672 -60.5275 177.9861 59.5021 55.3934 -66.093 175.423 179.1049 57.2987 -59.1528 -59.3552 178.8386 62.3871 57.6871 -64.1191 179.4294 178.9779 57.0054 -59.1359 -59.0418 178.9857 62.8444 57.1091 -64.8635 178.9952 177.0586 55.8273 -61.3945 -61.0035 177.7652 60.5434 55.4237 -65.8076 176.9706 -68.0054 53.3976 172.9181 170.64 -67.957 51.5635 55.3892 176.7922 -63.6873 178.6796 57.6338 -60.1054 -60.074 178.8801 61.141 57.3816 -63.6642 178.5966 60.2129 179.9492 -60.299 -178.2901 -58.5538 61.198 -61.399 58.3373 178.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 6555 NPrTT= 31678 LenC2= 5827 LenP2D= 19016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00093 0.00149 0.00214 0.00244 0.00280 0.00301 0.00322 0.00358 0.00478 0.03106 0.03296 0.03358 0.03430 0.03452 0.03500 0.03532 0.03547 0.03825 0.04556 0.04644 0.04713 0.04762 0.04787 0.04821 0.04858 0.04985 0.05291 0.05383 0.05526 0.05546 0.05585 0.05601 0.07590 0.08194 0.08440 0.08476 0.08522 0.08547 0.08684 0.10154 0.11459 0.11730 0.12229 0.12260 0.12324 0.12356 0.14187 0.14564 0.15059 0.15645 0.15882 0.15988 0.16065 0.16172 0.16255 0.16419 0.17378 0.18269 0.19725 0.21279 0.21699 0.22030 0.22644 0.23241 0.24730 0.27911 0.28276 0.28644 0.29160 0.29362 0.29571 0.29899 0.30306 0.30721 0.31546 0.33259 0.33590 0.33823 0.33870 0.33885 0.33947 0.33987 0.34009 0.34026 0.34047 0.34084 0.34100 0.34143 0.34192 0.34237 0.34244 0.34269 0.34273 0.34301 0.34359 0.34566 0.34649 0.35179 RFO step: Lambda=-1.85922530D-08. 1 2 3 0.00120124 0.00000124 0.00000000 0.00000070 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.93898 2.93668 2.92526 2.10303 2.92231 2.10039 2.09813 2.92118 2.09845 2.09540 2.92041 2.09831 2.09838 2.92040 2.09820 2.09843 2.92008 2.09317 2.09875 2.92130 2.09825 2.09830 2.09040 2.08762 2.09350 2.91804 2.09627 2.09627 2.08823 2.09177 2.08972 2.09106 2.08947 2.09110 1.94543 1.92076 1.88179 1.94700 1.87965 1.88659 2.00910 1.89854 1.89839 1.90890 1.89061 1.85191 1.97193 1.90444 1.92339 1.90763 1.89782 1.85494 1.97875 1.90512 1.90864 1.90682 1.90729 1.85301 1.97911 1.90716 1.90641 1.90743 1.90609 1.85343 2.00020 1.90342 1.89350 1.89384 1.91210 1.85538 1.97873 1.90734 1.90887 1.90578 1.90557 1.85337 1.93658 1.95566 1.92896 1.87816 1.87963 1.88199 1.97258 1.90475 1.90478 1.91188 1.91195 1.85411 1.95258 1.93512 1.93832 1.87987 1.87535 1.87948 1.93676 1.94732 1.93668 1.88144 1.87748 1.88136 1.21572 -0.93300 -2.94279 -2.89773 1.23673 -0.77305 -0.84377 -2.99249 1.28092 -3.00628 -0.87973 1.13415 1.12201 -3.03462 -1.02075 -0.94551 1.18104 -3.08827 0.99423 3.09406 -1.08968 -3.12013 -1.02030 1.07915 -1.05676 1.04307 -3.14067 3.13976 1.01394 -1.01656 -1.00024 -3.12605 1.12664 1.01087 -1.11494 3.13775 -3.12818 1.02514 -0.99514 -1.00417 -3.13404 1.12887 1.01382 -1.11605 -3.13633 -3.11778 1.03302 -0.98766 -0.98885 -3.12124 1.14126 1.03162 -1.10077 -3.12145 -3.13651 1.01655 -1.00553 -1.00427 -3.13440 1.12671 1.01639 -1.11374 -3.13582 -1.11799 0.98093 3.06983 3.03343 -1.15084 0.93807 1.01470 3.11362 -1.08066 -3.13506 1.01621 -1.00304 -1.00406 -3.13597 1.12796 1.01531 -1.11660 -3.13586 1.04493 -3.13978 -1.04146 -3.11034 -1.01187 1.08645 -1.08307 1.01541 3.11372 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00003 0.00001 0.00006 -0.00004 -0.00010 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00002 0.00001 -0.00008 0.00002 0.00002 -0.00005 -0.00002 0.00002 -0.00006 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00011 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00007 0.00009 0.00000 -0.00004 0.00005 -0.00003 -0.00004 0.00002 0.00001 0.00004 0.00002 -0.00005 0.00007 0.00001 -0.00002 -0.00001 -0.00008 0.00003 -0.00002 -0.00004 0.00008 -0.00002 0.00002 -0.00001 0.00003 0.00004 -0.00010 0.00005 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00010 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00006 -0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00008 -0.00002 0.00000 -0.00005 -0.00003 0.00003 0.00001 0.00004 -0.00004 -0.00001 -0.00004 0.00100 0.00096 0.00100 0.00096 0.00092 0.00097 0.00098 0.00094 0.00098 0.00115 0.00108 0.00104 0.00111 0.00105 0.00100 0.00114 0.00107 0.00103 -0.00006 -0.00010 -0.00009 -0.00011 -0.00016 -0.00014 -0.00009 -0.00014 -0.00012 0.00055 0.00050 0.00048 0.00058 0.00054 0.00051 0.00055 0.00051 0.00048 -0.00089 -0.00081 -0.00082 -0.00083 -0.00075 -0.00076 -0.00085 -0.00077 -0.00078 -0.00001 -0.00013 -0.00007 -0.00010 -0.00021 -0.00015 -0.00011 -0.00023 -0.00017 -0.00027 -0.00022 -0.00024 -0.00016 -0.00011 -0.00013 -0.00016 -0.00011 -0.00013 0.00041 0.00047 0.00047 0.00049 0.00056 0.00056 0.00045 0.00052 0.00052 0.00037 0.00032 0.00032 0.00031 0.00027 0.00027 0.00029 0.00025 0.00025 0.00006 0.00004 0.00002 0.00011 0.00009 0.00007 0.00009 0.00007 0.00006 0.00001 -0.00008 0.00006 0.00004 0.00004 0.00001 0.00003 0.00001 0.00000 0.00003 0.00005 0.00002 0.00003 0.00008 0.00001 0.00002 0.00003 0.00010 0.00001 0.00003 0.00002 0.00004 0.00002 0.00003 0.00004 0.00007 0.00001 0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 0.00005 -0.00011 0.00010 0.00007 -0.00004 0.00005 -0.00006 0.00006 -0.00010 0.00010 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-0.00001 0.00000 -0.00006 -0.00004 0.00001 0.00002 0.00011 -0.00003 -0.00006 -0.00006 0.00176 0.00174 0.00178 0.00167 0.00166 0.00169 0.00170 0.00169 0.00172 0.00059 0.00072 0.00059 0.00054 0.00067 0.00054 0.00063 0.00076 0.00063 0.00005 0.00004 0.00004 -0.00010 -0.00011 -0.00011 -0.00008 -0.00009 -0.00010 0.00090 0.00075 0.00070 0.00085 0.00070 0.00065 0.00079 0.00064 0.00059 -0.00092 -0.00080 -0.00076 -0.00077 -0.00065 -0.00061 -0.00080 -0.00068 -0.00064 -0.00052 -0.00072 -0.00067 -0.00068 -0.00088 -0.00083 -0.00072 -0.00092 -0.00087 -0.00060 -0.00053 -0.00052 -0.00043 -0.00035 -0.00034 -0.00046 -0.00039 -0.00038 0.00121 0.00129 0.00127 0.00111 0.00118 0.00116 0.00115 0.00122 0.00120 0.00057 0.00041 0.00051 0.00048 0.00032 0.00042 0.00043 0.00027 0.00037 -0.00007 -0.00009 -0.00008 0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00001 2.93896 2.93662 2.92537 2.10303 2.92225 2.10040 2.09818 2.92120 2.09845 2.09545 2.92039 2.09835 2.09841 2.92040 2.09822 2.09846 2.92007 2.09324 2.09878 2.92127 2.09828 2.09836 2.09040 2.08766 2.09353 2.91800 2.09629 2.09633 2.08827 2.09180 2.08976 2.09109 2.08950 2.09117 1.94525 1.92095 1.88186 1.94693 1.87975 1.88650 2.00912 1.89846 1.89850 1.90895 1.89055 1.85186 1.97201 1.90449 1.92335 1.90768 1.89764 1.85497 1.97872 1.90503 1.90877 1.90680 1.90735 1.85296 1.97917 1.90721 1.90632 1.90753 1.90599 1.85341 2.00030 1.90342 1.89339 1.89388 1.91211 1.85532 1.97873 1.90729 1.90897 1.90574 1.90558 1.85333 1.93658 1.95571 1.92897 1.87812 1.87963 1.88196 1.97267 1.90474 1.90471 1.91197 1.91190 1.85406 1.95262 1.93519 1.93831 1.87988 1.87529 1.87943 1.93677 1.94735 1.93679 1.88141 1.87742 1.88129 1.21747 -0.93126 -2.94101 -2.89606 1.23839 -0.77136 -0.84207 -2.99080 1.28264 -3.00568 -0.87900 1.13474 1.12255 -3.03396 -1.02021 -0.94487 1.18180 -3.08764 0.99428 3.09409 -1.08965 -3.12022 -1.02041 1.07903 -1.05684 1.04297 -3.14077 3.14066 1.01469 -1.01586 -0.99939 -3.12535 1.12729 1.01167 -1.11430 3.13834 -3.12910 1.02434 -0.99591 -1.00493 -3.13468 1.12826 1.01302 -1.11673 -3.13697 -3.11830 1.03229 -0.98833 -0.98953 -3.12212 1.14043 1.03090 -1.10169 -3.12232 -3.13711 1.01602 -1.00605 -1.00470 -3.13475 1.12636 1.01592 -1.11413 -3.13620 -1.11678 0.98222 3.07110 3.03454 -1.14966 0.93923 1.01585 3.11484 -1.07946 -3.13449 1.01662 -1.00254 -1.00358 -3.13565 1.12838 1.01574 -1.11633 -3.13549 1.04486 -3.13987 -1.04154 -3.11031 -1.01185 1.08648 -1.08307 1.01539 3.11372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.005800 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.092666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 8 12 3 13 14 4 15 16 5 17 18 7 19 20 10 21 22 9 23 24 25 26 27 11 28 29 30 31 32 33 34 35 1.5552 1.554 1.548 1.1129 1.5464 1.1115 1.1103 1.5458 1.1105 1.1088 1.5454 1.1104 1.1104 1.5454 1.1103 1.1104 1.5452 1.1077 1.1106 1.5459 1.1103 1.1104 1.1062 1.1047 1.1078 1.5442 1.1093 1.1093 1.105 1.1069 1.1058 1.1065 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 6 6 8 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 5 5 17 4 4 4 7 7 19 1 1 1 10 10 21 5 5 5 9 9 23 1 1 1 25 25 26 7 7 7 11 11 28 6 6 6 30 30 31 9 9 9 33 33 34 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 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 6 8 12 8 12 12 3 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.4651 110.0517 107.8186 111.555 107.6961 108.0937 115.113 108.7783 108.7695 109.372 108.324 106.1064 112.9835 109.1162 110.2019 109.2992 108.7368 106.2804 113.3741 109.1556 109.3568 109.2526 109.2795 106.1696 113.3948 109.2722 109.229 109.2878 109.2109 106.1939 114.6029 109.0579 108.4894 108.5091 109.555 106.3053 113.3728 109.2826 109.3701 109.1929 109.1811 106.1901 110.9576 112.0511 110.5213 107.6106 107.6946 107.8303 113.0205 109.1344 109.136 109.5429 109.5469 106.2325 111.8748 110.8743 111.0577 107.7089 107.4497 107.6861 110.9681 111.5735 110.9635 107.7983 107.5719 107.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 28 28 28 29 29 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 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 13 14 3 13 14 3 13 14 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 7 19 20 7 19 20 7 19 20 9 23 24 9 23 24 9 23 24 30 31 32 30 31 32 30 31 32 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 69.6554 -53.4572 -168.6092 -166.0278 70.8596 -44.2924 -48.3442 -171.4568 73.3912 -172.2469 -50.4045 64.9819 64.2866 -173.871 -58.4846 -54.1736 67.6688 -176.9447 56.9652 177.2763 -62.4342 -178.77 -58.4589 61.8306 -60.5479 59.7633 -179.9472 179.8947 58.0947 -58.2444 -57.3093 -179.1093 64.5515 57.9188 -63.8812 179.7797 -179.2314 58.736 -57.0175 -57.5345 -179.567 64.6795 58.0875 -63.9451 -179.6986 -178.6354 59.1876 -56.5889 -56.657 -178.834 65.3896 59.1077 -63.0693 -178.8458 -179.7088 58.2438 -57.6127 -57.5404 -179.5879 64.5556 58.2346 -63.8128 -179.6693 -64.0562 56.2031 175.8884 173.8026 -65.9381 53.7472 58.1379 178.3972 -61.9175 -179.6258 58.2247 -57.4701 -57.5284 -179.6779 64.6273 58.1729 -63.9766 -179.6714 59.8702 -179.8962 -59.6714 -178.2094 -57.9757 62.249 -62.0551 58.1786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;s1;s7;s6;s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544703 0.000000 2.578802 1.533051 0.000000 3.924803 2.526641 1.531559 0.000000 5.137823 3.909674 2.560493 1.531476 0.000000 1.541739 2.556435 3.072949 4.499668 5.472347 0.000000 6.456750 5.085865 3.930465 2.559492 1.530297 6.880801 0.000000 1.533499 2.504246 3.900558 5.026101 6.396126 2.545132 7.582441 0.000000 7.662296 6.399230 5.084594 3.906133 2.524554 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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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17433 0.81412 0.72529 0.54044 0.86103 0.85791 0.89968 0.00085 -0.00352 0.11862 1.17429 0.81415 0.72481 0.62429 0.86692 0.88859 0.91074 0.05136 0.15958 0.20557 1.17425 0.81419 0.72476 0.60470 0.86889 0.89430 0.91372 0.05101 0.15616 0.20357 1.17427 0.81418 0.72433 0.60691 0.86875 0.88979 0.91395 0.04594 0.15399 0.20268 1.17427 0.81419 0.72525 0.60189 0.86916 0.88927 0.91455 0.04601 0.15295 0.19923 1.17427 0.81424 0.72652 0.60033 0.88375 0.88559 0.90474 0.09525 0.12931 0.18625 1.17427 0.81421 0.72656 0.59572 0.86903 0.88734 0.91605 0.04383 0.14167 0.19685 1.17422 0.81427 0.72553 0.69519 0.90654 0.89857 0.91685 0.19956 0.19186 0.24275 1.17426 0.81426 0.72629 0.58780 0.86469 0.89045 0.91935 0.04313 0.14964 0.19781 1.17421 0.81433 0.72519 0.68017 0.89017 0.91640 0.91816 0.15801 0.22012 0.22760 1.17422 0.81433 0.72674 0.66876 0.88902 0.91302 0.92034 0.15854 0.21029 0.22884 0.52212 0.28233 0.51849 0.28419 0.51953 0.28433 0.51945 0.28235 0.52140 0.26906 0.51940 0.28335 0.51955 0.28553 0.51944 0.28442 0.51929 0.28749 0.52236 0.26145 0.51882 0.28280 0.51905 0.28699 0.51900 0.28641 0.51585 0.27004 0.51741 0.25676 0.51523 0.27405 0.51961 0.27984 0.51963 0.27901 0.51735 0.25968 0.51555 0.27305 0.51581 0.26945 0.51576 0.27256 0.51638 0.26689 0.51577 0.27235 -0.0678 -0.0949 0.0550 0.1290 -77.0072 -74.0372 -72.2068 0.1397 -0.2374 0.7028 -2.5901 0.3799 2.2102 0.1397 -0.2374 0.7028 3.3206 0.0811 0.8128 -2.5117 -2.3680 2.0015 -0.3126 0.8300 1.2141 -0.5377 -6000.8667 -485.2632 -162.1249 35.1004 -19.1168 1.0022 13.1013 0.9089 -2.0524 -1062.2961 -981.1073 -109.4780 7.8995 -2.3243 0.6161 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 0 132.1177 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;s1;s7;s6;s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555241 0.000000 2.617562 1.546421 0.000000 3.989102 2.578333 1.545823 0.000000 5.200542 3.963696 2.583294 1.545413 0.000000 1.554024 2.569554 3.220839 4.610519 5.638746 0.000000 6.540588 5.161562 3.966742 2.583257 1.545411 7.018357 0.000000 1.547978 2.542814 3.943001 5.107287 6.468865 2.564924 7.686481 0.000000 7.783760 6.510019 5.166553 3.966928 2.583328 8.154124 1.545887 9.028559 0.000000 2.608113 3.968871 4.576910 6.048571 6.969899 1.545242 8.413776 3.153193 9.459344 0.000000 9.104364 7.738589 6.508269 5.160305 3.962015 9.513245 2.577053 10.261500 1.544161 10.873794 0.000000 1.112877 2.171758 2.761214 4.220722 5.235066 2.169072 6.657310 2.169051 7.782921 2.789912 9.169695 0.000000 2.183362 1.111480 2.183362 2.802965 4.252140 2.746904 5.271339 2.861910 6.685813 4.242517 7.807368 3.084416 0.000000 2.182364 1.110283 2.168811 2.790736 4.228976 3.511929 5.263585 2.645881 6.668182 4.779076 7.801826 2.582068 1.775619 0.000000 2.850916 2.179279 1.110453 2.181131 2.809814 3.619696 4.260246 4.173995 5.286608 4.733671 6.695636 2.541289 3.097275 2.518289 0.000000 2.868523 2.192086 1.108841 2.172623 2.804637 2.896424 4.238779 4.338896 5.272516 4.203498 6.670525 3.059287 2.554506 3.094912 1.775669 0.000000 4.270435 2.810201 2.179210 1.110376 2.180109 4.701689 2.802256 5.275236 4.249850 6.220357 5.267096 4.751574 2.576500 3.126491 3.095591 2.524216 0.000000 4.263560 2.799869 2.181847 1.110413 2.180486 5.185244 2.821847 5.143228 4.259966 6.598985 5.288690 4.443264 3.111577 2.552485 2.541494 3.090881 1.775577 0.000000 5.331487 4.255877 2.822200 2.180320 1.110317 5.891137 2.180520 6.617668 2.809534 7.091224 4.251724 5.133292 4.790452 4.416857 2.592558 3.147176 3.095747 2.528563 0.000000 5.317006 4.249821 2.801245 2.179850 1.110440 5.446119 2.179614 6.705318 2.813800 6.712635 4.250149 5.378584 4.453804 4.764255 3.114242 2.564786 2.543360 3.095741 1.775834 0.000000 2.183116 2.726476 2.807077 4.167078 4.958803 1.107656 6.374478 3.512636 7.386206 2.168268 8.784352 2.541077 2.943329 3.787819 3.214993 2.154905 4.298015 4.923315 5.219639 4.606416 0.000000 2.177871 2.835877 3.669715 4.836143 5.966342 1.110610 7.214299 2.778887 8.423847 2.184049 9.691904 3.082457 2.559641 3.766210 4.315399 3.333185 4.670413 5.419429 6.397529 5.757340 1.775138 0.000000 6.710808 5.279647 4.249709 2.815075 2.180474 7.068599 1.110345 7.796824 2.179727 8.526478 2.800582 7.000493 5.153090 5.452480 4.789518 4.419342 2.576618 3.155148 3.096200 2.532757 6.448439 7.094781 0.000000 6.719890 5.280716 4.262052 2.811533 2.181627 7.415594 1.110372 7.717671 2.179593 8.827226 2.805470 6.812788 5.441598 5.146508 4.468163 4.781018 3.117239 2.594054 2.540216 3.096430 6.899779 7.621020 1.775758 0.000000 2.201099 2.773265 4.147922 5.146172 6.529145 3.530531 7.659862 1.106190 9.026493 4.148395 10.202101 2.520370 3.235166 2.413158 4.242239 4.781993 5.415368 4.946317 6.590755 6.937290 4.359531 3.799930 7.844291 7.534986 0.000000 2.213752 3.521521 4.796161 6.078208 7.365099 2.829944 8.653736 1.104722 9.942689 2.829850 11.226924 2.530822 3.871029 3.686993 4.903011 5.067231 6.286695 6.159901 7.442639 7.529333 3.863431 3.135932 8.797481 8.720240 1.784239 0.000000 2.196786 2.811901 4.316436 5.301521 6.747346 2.834796 7.851773 1.107834 9.260339 3.557127 10.411455 3.098059 2.685117 2.961091 4.787579 4.649881 5.238231 5.361237 7.062544 6.957806 3.806794 2.592415 7.807483 7.895983 1.787708 1.788069 0.000000 7.870835 6.689764 5.289466 4.252256 2.812189 8.331613 2.178190 9.133330 1.109297 9.550832 2.181965 7.714253 7.038135 6.784881 5.174106 5.464208 4.782135 4.443011 2.581689 3.141000 7.566078 8.735063 3.093433 2.531059 9.067467 9.998438 9.489699 0.000000 7.857853 6.684847 5.274283 4.251392 2.806314 8.018550 2.178212 9.195958 1.109300 9.267011 2.182018 7.874357 6.814577 7.016531 5.447664 5.144537 4.447161 4.790365 3.123669 2.579886 7.150467 8.275181 2.535686 3.093364 9.322168 10.060922 9.412712 1.774556 0.000000 2.925874 4.383011 5.270831 6.708046 7.769209 2.209369 9.174060 2.887696 10.306211 1.105046 11.685558 3.204844 4.584738 5.037284 5.446828 5.049772 6.832988 7.139272 7.904599 7.604078 3.102601 2.537056 9.255807 9.502937 3.886151 2.265415 3.198054 10.409459 10.178285 0.000000 2.851499 4.248787 4.658892 6.195419 6.986935 2.198173 8.492482 3.513653 9.446544 1.106915 10.914080 2.578677 4.768258 4.970132 4.553395 4.339096 6.551305 6.705522 6.935285 6.755745 2.556774 3.109898 8.743787 8.883839 4.332011 3.109319 4.184020 9.410522 9.271086 1.786205 0.000000 3.560331 4.759970 5.205284 6.618975 7.422539 2.199679 8.849765 4.164732 9.813678 1.105830 11.228039 3.789287 4.891910 5.672638 5.437037 4.625329 6.700384 7.293569 7.606708 7.011062 2.479847 2.549405 8.896776 9.373529 5.200624 3.848407 4.406586 9.956555 9.502315 1.782375 1.786578 0.000000 9.263998 7.856657 6.720046 5.319132 4.283127 9.583908 2.844540 10.383472 2.198126 10.992806 1.106541 9.456394 7.768043 7.971268 7.077178 6.818565 5.191582 5.515246 4.814509 4.468467 8.868963 9.638049 2.614971 3.170282 10.381524 11.375994 10.418343 3.108287 2.547567 11.783393 11.140812 11.294392 0.000000 9.978635 8.669965 7.363531 6.100565 4.782194 10.331573 3.540742 11.193492 2.205130 11.637765 1.105702 9.980868 8.781461 8.769658 7.471966 7.451795 6.259807 6.275851 4.939064 4.940497 9.541522 10.555184 3.818456 3.821044 11.151970 12.127800 11.385375 2.529991 2.531330 12.496089 11.625571 11.947673 1.787452 0.000000 9.273531 7.859094 6.730634 5.318092 4.285886 9.847611 2.842929 10.325884 2.198083 11.233432 1.106560 9.321352 7.964122 7.764876 6.866381 7.063242 5.481009 5.212402 4.479049 4.815687 9.208291 10.036562 3.159875 2.618415 10.150068 11.318734 10.486378 2.548717 3.108338 11.983544 11.256869 11.680476 1.785564 1.787414 0.000000 3.1740665 0.2444014 0.2329614 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= 153 153 153 153 153 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 6555 NPrTT= 31678 LenC2= 5799 LenP2D= 18861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -432.547548608743 -432.678069523718 -0.130520914975 -432.941687647711 -0.263618123993 -432.941692490592 -0.000004842881 -432.942529445308 -0.000836954716 -432.942583655726 -0.000054210418 -432.942508475287 0.000075180439 -432.942508588556 -0.000000113269 -432.942508662109 -0.000000073553 -432.942508677861 -0.000000015752 -432.942508678205 -0.000000000344 -432.942508678238 -0.000000000033 -432.942508678228 0.000000000011 -432.942508678 13 4.310117585366e+02 -2.240005354841e+03 7.574298770939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001125. IVT= 95724 IEndB= 95724 NGot= 4160749568 MDV= 4081758204 LenX= 4081758204 LenY= 4081732799 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66558469e-02 -3.73475458e-02 2.16490957e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002463047 0.004522124 -0.009487448 0.002568708 -0.009111515 0.004963462 -0.003377905 0.007566443 -0.005336286 -0.002313346 -0.003582580 0.003629425 0.003319528 0.004864529 -0.002068632 -0.000633050 0.000929952 0.005687907 0.004420662 -0.008601157 0.003000648 0.002962032 -0.000634963 0.003819118 -0.001191576 0.005815704 -0.001447596 0.003923788 -0.002136854 -0.002738014 -0.006240066 -0.002866105 0.000393326 -0.000485769 -0.002531997 0.008644360 0.000772849 0.001496630 -0.007927126 -0.001043002 0.006941775 0.003152871 0.000457818 -0.002654634 0.008061075 0.001793816 -0.007604896 -0.002654873 0.000373016 0.002640380 -0.007772047 -0.000770140 0.007874690 0.003190590 -0.000024759 -0.002777148 0.007738188 0.000330299 -0.007591288 -0.003455954 -0.007889007 -0.003173186 0.000976810 -0.002118365 0.002435778 -0.008156529 -0.000538731 0.002962259 -0.007571170 -0.001721124 0.007057603 0.003668477 -0.002077682 0.006466101 0.002098743 0.007169415 -0.001165567 0.001190944 0.000669512 0.000788275 -0.007467123 0.001849024 -0.003240402 0.007190969 0.002534704 -0.006853863 -0.003416935 0.006347638 0.003469053 -0.001008576 0.001828342 -0.000377892 0.007504733 0.002372177 -0.007026290 -0.001635103 -0.001231812 0.002746767 -0.006722713 -0.007772356 -0.002914525 0.000517089 -0.001801591 0.006266799 0.003437388 0.009487448 0.004596145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.947938055316 -432.947951177137 -0.000013121821 -432.947951178370 -0.000000001233 -432.947951189759 -0.000000011389 -432.947951190237 -0.000000000477 -432.947951190280 -0.000000000043 -432.947951190272 0.000000000008 -432.947951190 7 4.303629823818e+02 -2.222438117092e+03 7.490279797151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001125. IVT= 95724 IEndB= 95724 NGot= 4160749568 MDV= 4081758204 LenX= 4081758204 LenY= 4081732799 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -9.891123 -9.884114 -9.882114 -9.881526 -9.881388 -9.881289 -9.880985 -9.879936 -9.876118 -9.875593 -9.873130 -0.731663 -0.716405 -0.688543 -0.655286 -0.635364 -0.595205 -0.559945 -0.535905 -0.507720 -0.506705 -0.486156 -0.420732 -0.404002 -0.395263 -0.386326 -0.374794 -0.370269 -0.353483 -0.348497 -0.346837 -0.328219 -0.321842 -0.315906 -0.308173 -0.300847 -0.291216 -0.286520 -0.279042 -0.275313 -0.271606 -0.267623 -0.264881 -0.257477 -0.247847 0.084021 0.090233 0.093979 0.097539 0.108047 0.113011 0.122356 0.125231 0.133054 0.143232 0.147682 0.149144 0.152061 0.157573 0.161281 0.167391 0.175034 0.181715 0.183450 0.184856 0.191441 0.194790 0.198653 0.204183 0.209205 0.213727 0.221046 0.224275 0.231413 0.235033 0.237234 0.249528 0.257590 0.268945 0.275201 0.282906 0.285633 0.299525 0.306369 0.310821 0.312254 0.316895 0.333360 0.340278 0.349654 0.357647 0.367751 0.378021 0.382666 0.389458 0.404950 0.423728 0.431841 0.447775 0.467667 0.473173 0.490492 0.494360 0.506507 0.509438 0.521721 0.545925 0.554409 0.569246 0.616465 0.630258 0.769804 0.802021 0.848365 0.873999 0.901877 0.917358 0.946281 0.976532 0.981316 0.989463 0.996635 1.009353 1.021586 1.044963 1.056301 1.062556 1.082724 1.086995 1.094922 1.101651 1.112258 1.130555 1.140114 1.152172 1.165469 1.177438 1.191622 1.222726 1.233174 1.236182 1.280462 1.306177 1.326782 1.388275 1.436127 1.543126 22.479459 22.532217 22.577328 22.607556 22.625619 22.650396 22.669405 22.677055 22.685947 22.696691 22.701579 15.959718 15.958939 15.958565 15.958661 15.958325 15.957713 15.957930 15.957746 15.957736 15.957652 15.956902 1.303830 1.321529 1.347443 1.369497 1.378976 1.399085 1.390110 1.404317 1.297130 1.175518 1.193618 0.823376 0.906591 0.886548 1.007213 1.004284 0.963273 1.027566 1.061628 1.114399 1.052143 1.068198 1.132226 1.168656 1.171975 1.111248 1.149249 1.241785 1.173008 1.131564 1.035085 1.102775 1.228515 1.499242 0.954085 1.072045 0.909781 1.027734 1.042011 1.033770 0.980945 1.053540 1.015910 1.056576 1.096507 0.981387 1.127409 0.959759 1.091706 1.117373 1.170685 0.872615 1.058829 1.094804 1.188018 1.013497 1.123780 1.132670 1.143619 1.166943 1.176114 1.182261 1.362074 1.293326 1.406260 1.617145 1.228176 1.545813 1.426610 1.319483 1.253284 1.378039 1.623194 1.277612 1.077485 1.271686 1.488128 1.794153 1.392682 1.716006 1.383131 1.636198 1.823282 1.612986 1.885848 1.905530 2.209099 2.320230 1.954610 2.008216 2.148733 2.043130 2.578849 2.032916 2.566845 1.399050 2.203029 1.730980 1.668160 1.874198 2.187963 2.009071 3.092219 3.001401 3.093583 3.128383 3.096343 3.083954 2.783103 2.894463 2.971999 3.049220 2.967489 2.824996 2.638731 2.637113 2.673375 2.576039 2.632474 2.682286 2.573458 2.568266 2.593818 2.575427 2.535063 2.564942 2.556177 2.627361 2.717973 2.612916 2.757804 2.693346 2.689049 2.750412 2.773513 2.836540 57.417709 57.417007 57.414427 57.406135 57.402480 57.397389 57.387558 57.385210 57.377921 57.376120 57.374154 4.303629823818D+02 PT4372.900S 2017-06-20T04:19:29.000+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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.011239 -0.420298 -0.405546 -0.394787 -0.386744 -0.400245 -0.365532 -0.765347 -0.367670 -0.724351 -0.704095 0.195551 0.197319 0.196143 0.198203 0.209546 0.197249 0.194915 0.196142 0.193216 0.216198 0.198376 0.193965 0.194584 0.214107 0.225830 0.210718 0.200550 0.201355 0.222971 0.211405 0.214737 0.211685 0.216729 0.211883 0.00000 -9.88129 -9.88099 -9.87994 -9.87612 -9.87559 -9.87313 -0.73166 -0.71641 -0.68854 -0.65529 -0.63536 -0.59521 -0.55995 -0.53590 -0.50772 -0.50670 -0.48616 -0.42073 -0.40400 -0.39526 -0.38633 -0.37479 -0.37027 -0.35348 -0.34850 -0.34684 -0.32822 -0.32184 -0.31591 -0.30817 -0.30085 -0.29122 -0.28652 -0.27904 -0.27531 -0.27161 -0.26762 -0.26488 -0.25748 -0.24785 0.08402 0.09023 0.09398 0.09754 0.10805 0.11301 0.12236 0.12523 0.13305 0.14323 0.14768 0.14914 0.15206 0.15757 0.16128 0.16739 0.17503 0.18172 0.18345 0.18486 0.19144 0.19479 0.19865 0.20418 0.20921 0.21373 0.22105 0.22427 0.23141 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17437 0.81414 0.72431 0.55458 0.85370 0.85443 0.89136 -0.00693 -0.00050 0.12324 1.17432 0.81417 0.72327 0.64049 0.85920 0.88498 0.90330 0.05067 0.15807 0.19162 1.17430 0.81420 0.72350 0.61802 0.85975 0.88919 0.90391 0.05677 0.16453 0.19013 1.17431 0.81421 0.72346 0.61944 0.85941 0.88655 0.90461 0.04743 0.15600 0.18930 1.17431 0.81421 0.72381 0.61810 0.86025 0.88687 0.90388 0.04832 0.15828 0.18666 1.17432 0.81425 0.72520 0.61401 0.87846 0.88059 0.88928 0.11148 0.11900 0.16887 1.17432 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-0.374688 -0.375465 -0.353196 -0.747885 -0.356628 -0.710966 -0.696644 0.178931 0.187044 0.188970 0.189795 0.196994 0.190974 0.189607 0.189551 0.188462 0.204451 0.188320 0.187560 0.187732 0.212496 0.218443 0.205643 0.194879 0.194621 0.216431 0.208497 0.213834 0.209659 0.214784 0.209614 0.00000 -2.63475231e-02 -1.97836401e-02 1.66636807e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0670 -0.0503 0.0424 0.0938 -76.2788 -74.1327 -72.8996 0.0239 -0.3044 0.6742 -1.8417 0.3043 1.5374 0.0239 -0.3044 0.6742 2.3948 0.6156 0.9756 -2.7181 -1.5204 1.7594 -0.3071 0.8404 1.1601 -1.0335 -6133.4363 -488.3613 -179.1903 24.0274 -3.0099 -2.6397 5.5743 19.7371 -9.4779 -1095.1554 -1025.6259 -113.3173 4.2691 2.8198 1.5667 0 -432.9479512 3.629E-9 1.17E-5 -1.369291,0.2262642,1.1430268,0.0177338,-0.2262814,0.5012875 C01 [X(C11H24)] -0.0263475 -0.0197836 0.0166637 @ -0.000023625 -0.000006875 -0.000006769 0.000003151 -0.000051910 -0.000004931 0.000012891 0.000024812 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0.000001926 -0.000004330 0.000005694 -0.000015744 0.000008699 0.000002796 -0.000001803 -0.000007788 -0.000004163 0.000005332 -0.000008062 -0.000004944 0.000001521 -0.000002998 -0.000010405 0.000015452 0.000006539 132.1177 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;s1;s7;s6;s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092239 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;s1;s7;s6;s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31009.inp" -scrdir="/scratch/" chk=000092239-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 000092239 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000208 0.000032 0.088832 0.029288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.0992153214 158 360 158 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 132.1177 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;s1;s7;s6;s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555241 0.000000 2.617561 1.546421 0.000000 3.989103 2.578333 1.545824 0.000000 5.200542 3.963695 2.583294 1.545413 0.000000 1.554024 2.569553 3.220839 4.610519 5.638745 0.000000 6.540587 5.161562 3.966743 2.583256 1.545411 7.018357 0.000000 1.547979 2.542815 3.943001 5.107288 6.468865 2.564924 7.686481 0.000000 7.783760 6.510018 5.166553 3.966927 2.583327 8.154124 1.545887 9.028559 0.000000 2.608113 3.968870 4.576910 6.048571 6.969898 1.545242 8.413775 3.153192 9.459343 0.000000 9.104364 7.738589 6.508269 5.160304 3.962016 9.513245 2.577053 10.261500 1.544161 10.873794 0.000000 1.112877 2.171758 2.761214 4.220723 5.235066 2.169072 6.657310 2.169051 7.782921 2.789912 9.169695 0.000000 2.183362 1.111480 2.183361 2.802965 4.252140 2.746905 5.271338 2.861910 6.685812 4.242517 7.807368 3.084416 0.000000 2.182364 1.110283 2.168811 2.790736 4.228976 3.511929 5.263584 2.645881 6.668181 4.779075 7.801825 2.582068 1.775619 0.000000 2.850916 2.179278 1.110453 2.181131 2.809813 3.619696 4.260246 4.173995 5.286608 4.733671 6.695636 2.541289 3.097274 2.518289 0.000000 2.868523 2.192086 1.108841 2.172624 2.804637 2.896424 4.238779 4.338896 5.272516 4.203498 6.670526 3.059287 2.554506 3.094912 1.775669 0.000000 4.270435 2.810201 2.179210 1.110376 2.180109 4.701689 2.802256 5.275237 4.249849 6.220356 5.267096 4.751575 2.576500 3.126491 3.095591 2.524216 0.000000 4.263560 2.799869 2.181848 1.110414 2.180486 5.185245 2.821847 5.143229 4.259965 6.598985 5.288689 4.443264 3.111577 2.552485 2.541494 3.090881 1.775578 0.000000 5.331487 4.255876 2.822200 2.180320 1.110317 5.891136 2.180520 6.617668 2.809533 7.091224 4.251724 5.133292 4.790451 4.416857 2.592558 3.147176 3.095747 2.528563 0.000000 5.317005 4.249821 2.801245 2.179850 1.110440 5.446119 2.179615 6.705318 2.813800 6.712635 4.250149 5.378584 4.453804 4.764255 3.114242 2.564786 2.543360 3.095741 1.775835 0.000000 2.183116 2.726476 2.807077 4.167078 4.958802 1.107656 6.374478 3.512635 7.386205 2.168268 8.784352 2.541077 2.943329 3.787818 3.214993 2.154905 4.298015 4.923316 5.219639 4.606416 0.000000 2.177870 2.835877 3.669714 4.836143 5.966342 1.110611 7.214299 2.778887 8.423846 2.184049 9.691904 3.082456 2.559641 3.766209 4.315398 3.333184 4.670413 5.419429 6.397529 5.757340 1.775138 0.000000 6.710807 5.279646 4.249709 2.815074 2.180474 7.068599 1.110345 7.796824 2.179727 8.526477 2.800582 7.000493 5.153089 5.452479 4.789517 4.419342 2.576618 3.155147 3.096199 2.532757 6.448438 7.094780 0.000000 6.719890 5.280716 4.262053 2.811533 2.181628 7.415595 1.110372 7.717672 2.179593 8.827226 2.805470 6.812789 5.441597 5.146508 4.468163 4.781019 3.117240 2.594054 2.540216 3.096431 6.899779 7.621021 1.775758 0.000000 2.201100 2.773265 4.147922 5.146172 6.529145 3.530531 7.659862 1.106191 9.026493 4.148395 10.202101 2.520371 3.235166 2.413158 4.242239 4.781994 5.415368 4.946317 6.590754 6.937290 4.359531 3.799930 7.844291 7.534986 0.000000 2.213752 3.521521 4.796160 6.078208 7.365098 2.829944 8.653736 1.104721 9.942688 2.829850 11.226924 2.530822 3.871029 3.686992 4.903011 5.067231 6.286694 6.159901 7.442639 7.529332 3.863431 3.135931 8.797481 8.720240 1.784240 0.000000 2.196787 2.811901 4.316436 5.301522 6.747346 2.834797 7.851773 1.107835 9.260339 3.557127 10.411456 3.098059 2.685117 2.961091 4.787579 4.649882 5.238231 5.361237 7.062544 6.957807 3.806795 2.592415 7.807482 7.895984 1.787709 1.788069 0.000000 7.870835 6.689764 5.289466 4.252256 2.812189 8.331613 2.178191 9.133330 1.109297 9.550832 2.181964 7.714253 7.038135 6.784881 5.174106 5.464208 4.782135 4.443011 2.581689 3.141001 7.566078 8.735063 3.093433 2.531059 9.067467 9.998438 9.489699 0.000000 7.857853 6.684847 5.274284 4.251392 2.806314 8.018550 2.178213 9.195959 1.109300 9.267011 2.182018 7.874358 6.814577 7.016531 5.447664 5.144538 4.447161 4.790365 3.123670 2.579886 7.150468 8.275181 2.535687 3.093365 9.322168 10.060922 9.412712 1.774557 0.000000 2.925874 4.383011 5.270830 6.708047 7.769209 2.209369 9.174060 2.887696 10.306211 1.105046 11.685558 3.204844 4.584738 5.037284 5.446828 5.049772 6.832988 7.139273 7.904599 7.604078 3.102601 2.537055 9.255806 9.502937 3.886151 2.265415 3.198055 10.409460 10.178286 0.000000 2.851499 4.248787 4.658891 6.195420 6.986935 2.198173 8.492482 3.513652 9.446544 1.106914 10.914080 2.578677 4.768258 4.970132 4.553395 4.339096 6.551305 6.705523 6.935285 6.755745 2.556774 3.109897 8.743787 8.883840 4.332011 3.109319 4.184020 9.410523 9.271087 1.786205 0.000000 3.560331 4.759970 5.205284 6.618975 7.422538 2.199679 8.849764 4.164732 9.813678 1.105830 11.228040 3.789287 4.891910 5.672637 5.437037 4.625328 6.700384 7.293569 7.606708 7.011062 2.479847 2.549405 8.896775 9.373529 5.200624 3.848406 4.406586 9.956555 9.502315 1.782374 1.786577 0.000000 9.263998 7.856657 6.720046 5.319132 4.283128 9.583908 2.844540 10.383473 2.198126 10.992806 1.106542 9.456395 7.768043 7.971268 7.077178 6.818565 5.191582 5.515246 4.814510 4.468468 8.868963 9.638049 2.614971 3.170282 10.381524 11.375994 10.418344 3.108287 2.547566 11.783393 11.140812 11.294392 0.000000 9.978635 8.669965 7.363531 6.100565 4.782194 10.331573 3.540742 11.193492 2.205131 11.637765 1.105702 9.980868 8.781461 8.769658 7.471966 7.451795 6.259807 6.275851 4.939063 4.940497 9.541522 10.555184 3.818457 3.821044 11.151970 12.127799 11.385375 2.529990 2.531329 12.496089 11.625571 11.947673 1.787452 0.000000 9.273531 7.859094 6.730634 5.318092 4.285886 9.847611 2.842930 10.325884 2.198084 11.233432 1.106560 9.321353 7.964122 7.764876 6.866381 7.063242 5.481009 5.212402 4.479049 4.815688 9.208291 10.036562 3.159876 2.618415 10.150068 11.318733 10.486378 2.548717 3.108338 11.983545 11.256870 11.680476 1.785564 1.787414 0.000000 C11H24 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 0 132.1177 AuxInfo=1/0/N:11,10,8,9,6,7,5,4,3,2,1/rA:35CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s5;s1;s7;s6;s9;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1740674 0.2444014 0.2329614 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= 6555 NPrTT= 31678 LenC2= 5799 LenP2D= 18861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -432.579411886072 -432.699094529871 -0.119682643798 -432.946938691879 -0.247844162009 -432.946938383921 0.000000307959 -432.947679169625 -0.000740785704 -432.947756302393 -0.000077132768 -432.947941338417 -0.000185036024 -432.947941451736 -0.000000113319 -432.947941519991 -0.000000068255 -432.947941536533 -0.000000016542 -432.947941536839 -0.000000000306 -432.947941536871 -0.000000000033 -432.947941536873 -0.000000000001 -432.947941537 13 4.303630713756e+02 -2.222438275997e+03 7.490280477630e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001081. IVT= 95680 IEndB= 95680 NGot= 402653184 MDV= 323661864 LenX= 323661864 LenY= 323636459 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= 12561 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80915477. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.09D-15 1.00D-09 XBig12= 9.82D+01 2.25D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.09D-15 1.00D-09 XBig12= 4.09D+00 3.11D-01. 105 vectors produced by pass 2 Test12= 5.09D-15 1.00D-09 XBig12= 9.45D-03 7.29D-03. 102 vectors produced by pass 3 Test12= 5.09D-15 1.00D-09 XBig12= 8.24D-07 9.32D-05. 33 vectors produced by pass 4 Test12= 5.09D-15 1.00D-09 XBig12= 1.75D-11 3.10D-07. 3 vectors produced by pass 5 Test12= 5.09D-15 1.00D-09 XBig12= 8.51D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 453 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.613 0.409 110.802 -0.574 -0.737 101.471 181.217 0.228 177.440 0.553 0.450 177.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187.300S 2017-06-20T04:24:36.000+02:00 -9.89112 -9.88411 -9.88211 -9.88153 -9.88139 -9.88129 -9.88098 -9.87993 -9.87612 -9.87559 -9.87313 -0.73166 -0.71640 -0.68854 -0.65528 -0.63536 -0.59520 -0.55995 -0.53590 -0.50772 -0.50670 -0.48616 -0.42073 -0.40400 -0.39526 -0.38632 -0.37479 -0.37027 -0.35348 -0.34850 -0.34684 -0.32822 -0.32184 -0.31591 -0.30817 -0.30085 -0.29122 -0.28652 -0.27904 -0.27531 -0.27161 -0.26762 -0.26488 -0.25748 -0.24785 0.08402 0.09023 0.09398 0.09754 0.10805 0.11301 0.12236 0.12523 0.13306 0.14324 0.14768 0.14914 0.15206 0.15757 0.16128 0.16739 0.17503 0.18171 0.18345 0.18486 0.19144 0.19479 0.19865 0.20419 0.20921 0.21373 0.22105 0.22428 0.23141 0.23503 0.23723 0.24953 0.25759 0.26895 0.27520 0.28291 0.28564 0.29953 0.30637 0.31082 0.31226 0.31690 0.33336 0.34028 0.34966 0.35765 0.36775 0.37802 0.38267 0.38946 0.40495 0.42373 0.43184 0.44777 0.46767 0.47318 0.49049 0.49436 0.50651 0.50944 0.52173 0.54593 0.55441 0.56925 0.61648 0.63026 0.76981 0.80202 0.84837 0.87400 0.90188 0.91736 0.94628 0.97653 0.98132 0.98946 0.99664 1.00935 1.02159 1.04496 1.05630 1.06256 1.08272 1.08700 1.09492 1.10165 1.11226 1.13056 1.14011 1.15217 1.16547 1.17744 1.19162 1.22273 1.23317 1.23618 1.28046 1.30618 1.32678 1.38828 1.43613 1.54313 22.47946 22.53222 22.57733 22.60756 22.62562 22.65040 22.66941 22.67706 22.68595 22.69670 22.70158 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.017339 -0.399950 -0.394354 -0.374742 -0.374684 -0.375570 -0.353219 -0.747848 -0.356607 -0.710918 -0.696665 0.178910 0.187013 0.188945 0.189797 0.196996 0.190982 0.189611 0.189555 0.188462 0.204466 0.188337 0.187567 0.187737 0.212492 0.218429 0.205630 0.194878 0.194618 0.216418 0.208477 0.213828 0.209664 0.214787 0.209618 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 0.196248 -0.023993 -0.007561 0.005851 0.003334 0.017233 0.022086 -0.111296 0.032889 -0.072196 -0.062595 0.00000 -2.63459417e-02 1.92557719e-02 -1.72236244e-02 1.50612721e+02 4.09014422e-01 1.10801527e+02 -5.74400910e-01 -7.37317498e-01 1.01470757e+02 -26.2750 -0.0004 0.0004 0.0006 3.7689 11.1238 36.0777 42.6469 49.4720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1521 42.5403 48.8569 68.7514 86.9368 97.4051 140.9080 144.1575 152.4673 201.1782 213.5405 231.9922 235.1491 256.6745 292.0683 369.5655 394.6906 418.5290 490.5341 501.1377 719.3096 725.3672 747.7485 762.7820 794.0955 829.9188 888.1612 896.9604 913.9353 959.1159 975.4544 984.9587 1003.7560 1020.5425 1040.7976 1048.6095 1055.2227 1078.2917 1079.2022 1105.8640 1143.8188 1152.0109 1176.3183 1193.5660 1219.9324 1231.5159 1260.4354 1261.1515 1277.3374 1281.1992 1290.4679 1293.5055 1300.7208 1310.8081 1328.2226 1341.5940 1349.1754 1354.2891 1358.4839 1381.8579 1389.6614 1389.7857 1455.5738 1460.6380 1462.9049 1466.2022 1468.2036 1473.8153 1474.8736 1477.7515 1478.0527 1483.4549 1484.3347 1488.2879 1491.5264 2940.1199 2947.1407 2949.6366 2950.0837 2955.2372 2961.8737 2963.4606 2967.6570 2968.9033 2971.1796 2974.2915 2982.8746 2989.4248 2997.4982 3011.6475 3021.2502 3027.8635 3040.0965 3059.7277 3066.1891 3067.9087 3069.8538 3070.5050 3077.0426 2.6124 1.9651 2.3478 2.1994 2.4462 1.8655 2.3433 1.8926 2.3050 1.0846 2.9767 1.4313 1.1277 2.5804 2.0424 2.3715 2.8623 2.4349 2.7824 2.6274 1.0808 1.1043 1.3011 1.2614 1.4323 1.3302 1.8555 1.4003 1.5170 1.2077 2.1693 1.2232 3.1308 2.6614 1.4878 2.1447 2.7002 2.2873 2.2684 1.9735 2.5029 1.9899 2.0245 1.6698 1.3119 1.3805 1.2636 1.2913 1.1953 1.0677 1.1764 1.0977 1.2027 1.2448 1.4069 1.5387 1.5169 1.6821 1.5453 1.2255 1.2079 1.2142 1.0741 1.0748 1.0711 1.0661 1.0784 1.0475 1.0703 1.0681 1.0444 1.0841 1.0543 1.0912 1.0498 1.0772 1.0625 1.0589 1.0592 1.0597 1.0603 1.0601 1.0575 1.0393 1.0367 1.0370 1.0962 1.0976 1.1010 1.1033 1.0979 1.1041 1.1044 1.0984 1.0991 1.1007 1.0993 1.0996 1.0985 0.0015 0.0021 0.0033 0.0061 0.0109 0.0104 0.0274 0.0232 0.0316 0.0259 0.0800 0.0454 0.0367 0.1002 0.1027 0.1908 0.2627 0.2513 0.3945 0.3888 0.3295 0.3423 0.4286 0.4324 0.5321 0.5398 0.8624 0.6638 0.7466 0.6546 1.2162 0.6991 1.8585 1.6331 0.9496 1.3895 1.7714 1.5669 1.5566 1.4219 1.9293 1.5560 1.6505 1.4016 1.1503 1.2336 1.1828 1.2101 1.1491 1.0326 1.1543 1.0821 1.1988 1.2601 1.4623 1.6317 1.6269 1.8177 1.6802 1.3787 1.3744 1.3818 1.3408 1.3510 1.3505 1.3503 1.3697 1.3405 1.3717 1.3743 1.3443 1.4057 1.3686 1.4241 1.3760 5.4865 5.4374 5.4281 5.4311 5.4526 5.4805 5.4853 5.4874 5.3973 5.3923 5.4049 5.7463 5.7792 5.8283 5.8961 5.9044 5.9642 6.0136 6.0589 6.0881 6.1039 6.1038 6.1079 6.1280 0.0054 0.0025 0.0022 0.0197 0.0006 0.0061 0.0024 0.0018 0.0043 0.0136 0.0097 0.0240 0.0028 0.1375 0.0500 0.1626 0.3231 0.3751 0.5995 0.3623 11.8864 2.5744 2.1482 6.8424 1.2197 0.5753 5.0646 2.3004 2.4039 5.1673 4.5583 1.8317 2.0422 1.8010 1.0828 5.8023 0.1980 0.6740 0.1821 14.4610 0.9250 4.6214 0.2521 0.3737 5.4058 1.4624 0.6417 0.1976 0.7353 0.5019 0.0544 0.7822 0.1827 0.0379 0.6040 2.1431 2.2585 0.2574 1.4289 15.4505 22.6962 1.8410 0.6977 0.2277 0.0060 2.3200 0.3184 12.5848 4.8519 2.3583 11.4925 4.5650 19.6108 25.7382 4.6131 3.8166 10.6990 1.4389 0.7693 1.3659 33.5369 55.5884 129.9348 88.5154 37.4497 30.1666 0.6409 3.5601 4.0353 4.8668 27.2338 0.4212 175.1494 43.0600 71.4703 103.4210 49.5423 66.2174 54.2439 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.02 -0.01 0.05 0.05 -0.01 0.11 0.14 -0.01 0.06 0.06 -0.01 0.08 0.11 0.06 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 -0.03 -0.03 -0.02 -0.01 0.01 0.11 -0.10 -0.07 -0.03 -0.13 -0.14 -0.05 -0.03 -0.02 0.04 0.02 0.04 -0.08 0.07 0.02 0.00 0.23 0.15 -0.01 0.07 0.25 -0.03 -0.05 0.05 0.01 0.09 -0.04 0.04 0.22 0.12 -0.06 0.04 0.25 0.11 0.07 -0.13 0.01 0.06 -0.06 -0.08 -0.14 -0.02 0.04 0.01 -0.14 -0.12 -0.05 0.04 -0.06 -0.08 -0.11 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