Gaussian 09 GINC-KIMIK2035 CBGUSER 000274662 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,10,11,7,6,8,5,4,3,9,2,1/CRV:7.3,9.3,11.3,13.1/rA:34O1NCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s1s2s3;s6;s8;s7;s11;s3;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31488.inp" -scrdir="/scratch/" chk=000274662.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000274662 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 9 33 34 4 6 9 14 5 8 7 15 16 10 17 18 12 19 20 11 21 22 23 24 13 25 26 27 28 29 30 31 32 1.218 1.4015 1.0031 1.009 1.5168 1.5431 1.5305 1.1205 1.5045 1.3415 1.5374 1.1122 1.1074 1.525 1.1113 1.1071 1.526 1.1082 1.108 1.498 1.095 1.0993 1.0963 1.0945 1.5275 1.112 1.1121 1.0958 1.0963 1.096 1.0954 1.0967 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 33 4 4 4 6 6 9 3 3 5 4 4 4 7 7 15 3 3 3 10 10 17 5 5 5 12 12 19 4 4 11 1 1 2 6 6 6 22 22 23 8 8 8 13 13 25 7 7 7 27 27 28 11 11 11 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 33 34 34 6 9 14 9 14 14 5 8 8 7 15 16 15 16 16 10 17 18 17 18 18 12 19 20 19 20 20 11 21 21 2 3 3 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 122.5544 119.0342 115.7831 111.0174 109.2088 109.787 110.2289 107.7578 108.8027 115.4556 120.7918 123.7491 111.2198 110.1506 110.6067 109.5275 109.9934 105.1689 112.0403 109.2958 109.172 109.5505 110.2877 106.3264 111.7473 109.4791 109.7825 109.9779 109.9059 105.773 125.0174 120.4294 114.5515 119.0746 125.5887 115.3193 111.0408 110.9905 112.3207 106.8982 107.8172 107.5335 112.1042 108.6495 110.9394 109.8818 109.672 105.3681 111.7629 111.0893 111.7377 107.3125 107.41 107.2847 111.2629 111.7007 111.4137 107.467 107.6051 107.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 6 6 9 9 14 14 4 4 4 9 9 9 14 14 14 4 4 6 6 14 14 3 3 3 8 8 8 3 3 5 5 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 8 8 8 25 25 25 26 26 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 1 3 1 3 5 8 5 8 5 8 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 7 15 16 7 15 16 11 21 11 21 12 19 20 12 19 20 12 19 20 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 29 13 25 26 13 25 26 30 31 32 30 31 32 30 31 32 167.715 -13.7206 6.8774 -174.5582 113.1115 -66.2266 -125.1452 55.5168 -5.9311 174.7309 -166.3683 72.014 -43.9025 72.4863 -49.1314 -165.0479 -46.1139 -167.7316 76.3519 -102.0042 79.5387 20.2144 -158.2427 138.173 -40.284 -80.5355 157.8348 42.0015 98.7806 -22.849 -138.6823 178.2867 -1.2156 -0.9944 179.5033 -178.9154 -56.8244 58.8741 -56.9233 65.1677 -179.1338 58.1944 -179.7146 -64.0162 -61.4495 179.7889 59.3693 60.0219 -58.7396 -179.1593 176.7213 57.9598 -62.4599 -60.207 179.966 60.1912 177.9888 58.1618 -61.613 61.9328 -57.8942 -177.669 145.0941 -93.273 22.1076 -35.3777 86.2552 -158.3642 -178.6636 61.2363 -58.5827 60.4126 -59.6875 -179.5065 -54.9642 -175.0643 65.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6853 LenP2D= 22671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.23D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00259 0.00266 0.00282 0.00380 0.00420 0.00435 0.00523 0.00638 0.01285 0.01426 0.01672 0.01736 0.02732 0.03527 0.03600 0.03748 0.04007 0.04200 0.04543 0.04804 0.04833 0.05109 0.05433 0.05462 0.05500 0.05519 0.05538 0.05559 0.05601 0.05611 0.06295 0.08271 0.08385 0.09290 0.09512 0.12144 0.12239 0.12773 0.12868 0.15257 0.15676 0.15953 0.16000 0.16000 0.16002 0.16003 0.16007 0.16011 0.16039 0.16059 0.16179 0.17395 0.18299 0.20959 0.21895 0.21936 0.22275 0.22929 0.24021 0.24550 0.25481 0.27532 0.28683 0.29136 0.29389 0.29645 0.29833 0.30119 0.31387 0.31916 0.32246 0.32361 0.32378 0.32490 0.32802 0.32816 0.32902 0.32915 0.33357 0.33800 0.34050 0.34068 0.34097 0.34139 0.34142 0.34187 0.34256 0.34298 0.34795 0.36032 0.44147 0.46483 0.47565 0.60791 0.84484 RFO step: Lambda=-7.55277494D-09. 1 2 3 0.00122473 0.00000113 0.00000000 0.00000080 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.39465 2.62086 1.92382 1.92754 2.92715 2.93697 2.91948 2.09791 2.87742 2.57881 2.93889 2.08968 2.10174 2.91609 2.08873 2.09152 2.91704 2.09269 2.09445 2.86279 2.08216 2.08817 2.08876 2.09263 2.93322 2.09797 2.08915 2.09162 2.08890 2.09085 2.08973 2.08926 2.08803 2.13027 2.06994 2.08217 1.96621 1.91691 1.88501 1.91920 1.88474 1.88970 2.01340 2.08994 2.17961 1.98210 1.93553 1.90954 1.89409 1.88476 1.85270 1.97589 1.88238 1.89310 1.91383 1.92414 1.87114 1.96199 1.89796 1.91285 1.92075 1.91077 1.85651 2.23669 2.04727 1.99882 2.11907 2.14931 2.01461 1.93571 1.93435 1.94493 1.87827 1.88917 1.87891 1.95516 1.89950 1.94623 1.89150 1.91283 1.85506 1.93855 1.94487 1.93818 1.88108 1.87739 1.88093 1.93839 1.93470 1.93390 1.88581 1.89102 1.87799 3.13929 0.01787 0.04085 -3.08057 1.96978 -1.14968 -2.16767 0.99606 -0.11024 3.05348 -2.97851 1.18400 -0.83710 1.16022 -0.96046 -2.98156 -0.89833 -3.01900 1.24308 -1.49972 1.62131 0.67349 -2.48867 2.72896 -0.43320 -1.21358 2.93129 0.89346 1.90458 -0.23374 -2.27156 3.12674 -0.04697 0.00953 3.11901 3.10100 -1.05089 0.97190 -1.02115 1.11015 3.13294 0.98006 3.11136 -1.14903 -1.07839 3.11962 1.02758 1.02451 -1.06066 3.13048 3.08071 0.99553 -1.09652 -1.05299 3.13260 1.03546 3.11187 1.01428 -1.08287 1.07728 -1.02031 -3.11745 2.08345 -2.10853 -0.06768 -1.02677 1.06444 3.10528 3.08439 0.98774 -1.09612 0.98851 -1.10814 3.09118 -1.02895 -3.12559 1.07373 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 -0.00003 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00005 0.00002 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00013 0.00006 0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00004 0.00023 0.00024 -0.00003 -0.00003 0.00025 0.00022 0.00024 0.00021 0.00026 0.00023 -0.00005 -0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00005 0.00026 0.00025 0.00025 0.00024 0.00027 0.00026 0.00005 0.00002 0.00006 0.00009 0.00006 0.00009 -0.00015 -0.00011 -0.00019 -0.00014 -0.00010 -0.00010 -0.00012 -0.00007 -0.00007 -0.00009 -0.00011 -0.00011 -0.00013 -0.00014 -0.00014 -0.00014 -0.00011 -0.00010 -0.00011 -0.00016 -0.00015 -0.00016 0.00008 0.00008 0.00008 0.00008 0.00009 0.00008 0.00007 0.00007 0.00007 -0.00174 -0.00169 -0.00176 -0.00178 -0.00173 -0.00181 -0.00035 -0.00036 -0.00037 -0.00039 -0.00040 -0.00041 -0.00033 -0.00034 -0.00035 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00005 0.00003 -0.00012 0.00003 0.00000 0.00002 0.00004 0.00000 -0.00007 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00006 -0.00001 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00005 0.00007 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00013 -0.00016 -0.00002 -0.00004 0.00026 0.00037 0.00028 0.00039 0.00028 0.00039 0.00036 0.00028 0.00032 0.00030 0.00022 0.00025 0.00033 0.00025 0.00029 -0.00005 -0.00002 -0.00004 -0.00001 -0.00006 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-0.00018 0.00004 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00013 -0.00009 -0.00010 0.00006 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00001 -0.00001 -0.00006 0.00010 0.00008 -0.00005 -0.00007 0.00050 0.00059 0.00052 0.00060 0.00054 0.00062 0.00031 0.00023 0.00026 0.00031 0.00022 0.00026 0.00028 0.00020 0.00023 0.00021 0.00023 0.00021 0.00023 0.00021 0.00023 -0.00022 -0.00034 -0.00027 -0.00031 -0.00043 -0.00035 -0.00028 -0.00025 -0.00019 -0.00016 -0.00026 -0.00025 -0.00030 -0.00014 -0.00013 -0.00018 -0.00015 -0.00013 -0.00018 -0.00015 -0.00016 -0.00016 -0.00005 -0.00006 -0.00006 -0.00009 -0.00010 -0.00010 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00215 -0.00206 -0.00222 -0.00219 -0.00209 -0.00225 -0.00041 -0.00044 -0.00042 -0.00042 -0.00045 -0.00043 -0.00042 -0.00045 -0.00043 2.39463 2.62087 1.92381 1.92755 2.92717 2.93696 2.91948 2.09789 2.87742 2.57882 2.93889 2.08969 2.10173 2.91610 2.08873 2.09153 2.91704 2.09269 2.09445 2.86279 2.08213 2.08817 2.08876 2.09264 2.93314 2.09796 2.08917 2.09162 2.08890 2.09085 2.08974 2.08927 2.08804 2.13030 2.06994 2.08216 1.96620 1.91691 1.88499 1.91922 1.88472 1.88972 2.01339 2.08999 2.17958 1.98216 1.93557 1.90942 1.89412 1.88476 1.85268 1.97593 1.88242 1.89305 1.91385 1.92411 1.87111 1.96200 1.89794 1.91283 1.92077 1.91080 1.85648 2.23651 2.04732 1.99897 2.11908 2.14931 2.01461 1.93571 1.93435 1.94494 1.87828 1.88916 1.87891 1.95529 1.89941 1.94614 1.89155 1.91286 1.85502 1.93855 1.94488 1.93819 1.88108 1.87738 1.88092 1.93840 1.93476 1.93391 1.88580 1.89100 1.87793 3.13939 0.01795 0.04080 -3.08064 1.97028 -1.14909 -2.16715 0.99666 -0.10971 3.05410 -2.97820 1.18423 -0.83684 1.16052 -0.96024 -2.98130 -0.89805 -3.01881 1.24331 -1.49951 1.62154 0.67370 -2.48844 2.72917 -0.43296 -1.21380 2.93094 0.89319 1.90427 -0.23416 -2.27192 3.12646 -0.04721 0.00934 3.11885 3.10073 -1.05114 0.97160 -1.02129 1.11002 3.13276 0.97992 3.11123 -1.14922 -1.07854 3.11946 1.02742 1.02446 -1.06073 3.13041 3.08062 0.99543 -1.09661 -1.05301 3.13258 1.03543 3.11185 1.01425 -1.08289 1.07727 -1.02032 -3.11747 2.08130 -2.11058 -0.06990 -1.02896 1.06234 3.10303 3.08398 0.98730 -1.09654 0.98808 -1.10859 3.09076 -1.02937 -3.12604 1.07331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.006007 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570211e-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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 9 33 34 4 6 9 14 5 8 7 15 16 10 17 18 12 19 20 11 21 22 23 24 13 25 26 27 28 29 30 31 32 1.2672 1.3869 1.018 1.02 1.549 1.5542 1.5449 1.1102 1.5227 1.3646 1.5552 1.1058 1.1122 1.5431 1.1053 1.1068 1.5436 1.1074 1.1083 1.5149 1.1018 1.105 1.1053 1.1074 1.5522 1.1102 1.1055 1.1068 1.1054 1.1064 1.1058 1.1056 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 33 4 4 4 6 6 9 3 3 5 4 4 4 7 7 15 3 3 3 10 10 17 5 5 5 12 12 19 4 4 11 1 1 2 6 6 6 22 22 23 8 8 8 13 13 25 7 7 7 27 27 28 11 11 11 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 33 34 34 6 9 14 9 14 14 5 8 8 7 15 16 15 16 16 10 17 18 17 18 18 12 19 20 19 20 20 11 21 21 2 3 3 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 122.0557 118.5991 119.2996 112.6555 109.8308 108.0029 109.962 107.9875 108.272 115.3595 119.7446 124.8824 113.566 110.8979 109.4087 108.5232 107.9889 106.1518 113.2103 107.8523 108.4665 109.6542 110.2449 107.2084 112.4135 108.7449 109.5981 110.051 109.4793 106.3702 128.1531 117.3001 114.5241 121.414 123.1465 115.4288 110.9083 110.8301 111.436 107.6172 108.2417 107.6538 112.0224 108.8333 111.511 108.3748 109.5969 106.2873 111.0709 111.4327 111.0495 107.7782 107.5665 107.7694 111.0618 110.85 110.8041 108.0491 108.3474 107.6008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 6 6 9 9 14 14 4 4 4 9 9 9 14 14 14 4 4 6 6 14 14 3 3 3 8 8 8 3 3 5 5 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 8 8 8 25 25 25 26 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 1 3 1 3 5 8 5 8 5 8 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 7 15 16 7 15 16 11 21 11 21 12 19 20 12 19 20 12 19 20 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 29 13 25 26 13 25 26 30 31 32 30 31 32 30 31 179.868 1.0239 2.3404 -176.5038 112.8599 -65.8718 -124.1981 57.0701 -6.3165 174.9517 -170.6558 67.8385 -47.9622 66.4756 -55.0301 -170.8308 -51.4704 -172.9761 71.2232 -85.9277 92.8942 38.5881 -142.59 156.3579 -24.8202 -69.5332 167.9503 51.1913 109.1245 -13.392 -130.151 179.1492 -2.6911 0.5463 178.706 177.6741 -60.2115 55.6857 -58.5076 63.6069 179.504 56.1536 178.2681 -65.8348 -61.7871 178.7411 58.8757 58.7002 -60.7716 179.3631 176.5115 57.0397 -62.8257 -60.332 179.4849 59.3274 178.2969 58.1138 -62.0437 61.7238 -58.4593 -178.6168 119.3731 -120.8097 -3.8777 -58.8295 60.9878 177.9197 176.7223 56.5933 -62.8031 56.6372 -63.4918 177.1118 -58.9542 -179.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,7,6,8,5,4,3,9,2,1/CRV:7.3,9.3,11.3,13.1/rA:34O1NCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s1s2s3;s6;s8;s7;s11;s3;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259871 0.000000 2.448602 2.478165 0.000000 3.334917 3.147842 1.516829 0.000000 4.680308 3.905873 2.554633 1.504532 0.000000 2.841622 3.768672 1.543135 2.522104 3.583068 0.000000 5.621996 5.145112 3.262530 2.510284 1.537375 3.731288 0.000000 3.431073 3.754971 2.486750 1.341546 2.511182 3.109009 3.414887 0.000000 1.218027 1.401535 1.530468 2.484084 3.647971 2.521274 4.668830 2.976490 0.000000 3.303955 4.216736 2.544188 3.868506 4.751672 1.524958 4.786763 4.580129 3.135663 0.000000 4.825446 4.976789 3.906999 2.519908 3.037140 4.491603 3.811380 1.497961 4.398920 5.998360 0.000000 7.000846 6.199157 4.621454 3.867784 2.535894 5.184949 1.526021 4.747588 5.959231 6.090207 4.866311 0.000000 5.173020 5.474574 4.929270 3.720241 4.394093 5.526394 5.319268 2.509772 5.001009 6.987490 1.527451 6.329416 0.000000 3.230265 2.623934 1.120537 2.169593 2.563934 2.166016 3.123058 3.395768 2.168738 2.661395 4.688754 4.256473 5.808498 0.000000 5.312516 4.456770 3.473398 2.157227 1.112239 4.526644 2.178006 2.668430 4.340988 5.787193 2.636950 2.758542 3.896604 3.599963 0.000000 4.781505 3.525620 2.706201 2.159332 1.107393 3.957465 2.180375 3.320074 3.615302 4.865060 3.965008 2.773921 5.183138 2.320969 1.762944 0.000000 2.550110 4.059955 2.179350 2.865607 4.177410 1.111288 4.445778 2.958313 2.672573 2.166715 4.301889 5.957799 5.110873 3.081945 4.961839 4.689972 0.000000 3.880944 4.621514 2.174631 2.640211 3.397830 1.107096 3.113340 3.232923 3.462812 2.172998 4.390812 4.547230 5.607279 2.600245 4.328256 3.944853 1.775478 0.000000 5.843734 5.728668 3.660732 2.732145 2.174337 3.828314 1.108157 3.238729 5.055448 5.037742 3.403023 2.170780 4.925439 3.809275 2.542214 3.093939 4.331002 3.042003 0.000000 5.388350 5.053658 2.964224 2.752965 2.178101 3.159691 1.107969 3.813844 4.468277 3.964628 4.526172 2.169718 6.011367 2.648995 3.096561 2.543211 4.042676 2.490894 1.767231 0.000000 2.841917 3.779499 2.696715 2.118200 3.504619 3.018159 4.341632 1.094995 2.792659 4.406022 2.192258 5.750383 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0.88631 0.11813 0.11724 0.15386 1.17437 0.81397 0.74638 0.53632 0.90396 0.90710 0.80593 0.12214 0.07315 0.22162 1.17457 0.81393 0.79285 0.25673 0.82216 0.81168 0.84537 0.12651 0.13089 0.04586 1.17421 0.81432 0.72510 0.68398 0.89658 0.90248 0.92485 0.17365 0.19412 0.23826 1.17424 0.81423 0.72396 0.62976 0.89048 0.87368 0.91796 0.14362 0.07558 0.19661 1.17422 0.81433 0.72639 0.67471 0.89531 0.91027 0.91501 0.17469 0.20620 0.21356 1.17423 0.81435 0.72693 0.67577 0.92453 0.86883 0.92543 0.22586 0.12813 0.23570 0.50934 0.28238 0.51323 0.28764 0.51575 0.29268 0.50864 0.25943 0.51490 0.27744 0.51361 0.26776 0.51550 0.27755 0.51607 0.24228 0.51187 0.24304 0.51473 0.26471 0.51632 0.28010 0.50997 0.27719 0.51388 0.28667 0.51511 0.27198 0.51484 0.25971 0.51487 0.26895 0.51553 0.26586 0.51454 0.26683 0.51363 0.26485 0.50358 0.19437 0.49613 0.18425 2.8334 -1.3617 -1.9888 3.7199 -90.3503 -82.3301 -73.5509 3.6952 3.0081 -0.7915 -8.2732 -0.2530 8.5262 3.6952 3.0081 -0.7915 15.6761 12.0813 -18.2660 -0.3825 -2.3791 -0.8304 -20.6120 11.0978 2.9121 5.5847 -2194.9402 -1641.7036 -486.9304 29.8306 -7.5880 -10.8778 25.2537 20.8197 -1.2875 -642.8594 -417.4030 -355.3686 -15.2899 3.9289 -28.6004 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,7,6,8,5,4,3,9,2,1/CRV:7.3,9.3,11.3,13.1/rA:34O1NCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s1s2s3;s6;s8;s7;s11;s3;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315451 0.000000 2.476581 2.479989 0.000000 3.265739 3.314137 1.548979 0.000000 4.648216 4.071970 2.595799 1.522663 0.000000 2.915594 3.707279 1.554177 2.582519 3.649980 0.000000 5.605965 5.142377 3.237273 2.575000 1.555192 3.765325 0.000000 3.272174 3.991110 2.521718 1.364646 2.560749 3.170242 3.589663 0.000000 1.267193 1.386899 1.544924 2.531754 3.698655 2.538051 4.658983 3.034312 0.000000 3.431128 4.021146 2.585940 3.958225 4.873425 1.543128 4.840929 4.646612 3.116224 0.000000 4.625738 5.276713 3.981288 2.590655 3.171861 4.585856 4.150099 1.514921 4.467933 6.101498 0.000000 6.989794 6.185848 4.616753 3.942174 2.575287 5.240125 1.543633 4.929819 5.948225 6.168226 5.235068 0.000000 4.903439 5.554005 4.902403 3.657916 4.277628 5.672035 5.494113 2.543173 4.937251 7.103487 1.552193 6.473339 0.000000 3.312543 2.544791 1.110164 2.166737 2.567741 2.171074 2.981895 3.407540 2.166732 2.745270 4.754012 4.144508 5.702124 0.000000 5.296332 4.798921 3.537494 2.177737 1.105811 4.569294 2.175805 2.710552 4.466174 5.889489 2.753887 2.792469 3.756110 3.636122 0.000000 4.760442 3.629086 2.783994 2.163557 1.112191 4.081614 2.173464 3.318308 3.643651 5.068217 4.016175 2.767711 4.874336 2.413480 1.773146 0.000000 2.597305 4.055027 2.165743 2.866028 4.186653 1.105311 4.473036 2.952581 2.706082 2.179521 4.302502 6.004020 5.274313 3.070180 4.942805 4.741438 0.000000 3.940774 4.576818 2.174891 2.718955 3.468994 1.106786 3.170265 3.344949 3.483686 2.188198 4.561361 4.625973 5.859189 2.560277 4.349683 4.075420 1.780599 0.000000 5.853433 5.800458 3.634716 2.818318 2.179876 3.825864 1.107404 3.484475 5.091714 5.034994 3.848298 2.186623 5.329670 3.655375 2.517903 3.085327 4.347442 3.036441 0.000000 5.354879 4.871439 2.886152 2.797312 2.191651 3.192756 1.108333 3.964433 4.373357 4.008983 4.828463 2.179961 6.168209 2.426960 3.093467 2.541602 4.084070 2.587167 1.773864 0.000000 2.594060 3.930760 2.664284 2.110817 3.532165 3.018299 4.481772 1.101830 2.783336 4.382550 2.212395 5.903968 2.847215 3.724922 3.795875 4.183916 2.463125 3.436336 4.341016 4.667300 0.000000 2.909284 3.601234 2.866041 4.339595 5.392252 2.195303 5.617664 4.924055 2.804206 1.105012 6.423991 6.946878 7.221936 3.104127 6.381618 5.466925 2.522936 3.109374 5.886918 4.850215 4.494293 0.000000 4.212864 5.088817 3.543155 4.765734 5.688790 2.194548 5.471812 5.308255 4.105602 1.105324 6.688693 6.798483 7.752134 3.766058 6.669060 6.001642 2.535188 2.521266 5.492885 4.621748 4.966606 1.783850 0.000000 4.142118 4.135151 2.852377 4.237278 4.841432 2.203756 4.638806 5.175670 3.533642 1.107374 6.611537 5.782101 7.666930 2.556525 5.924424 4.870746 3.110027 2.568234 5.004026 3.664724 5.104870 1.792597 1.786173 0.000000 5.140419 6.112068 4.554875 3.284695 3.919964 4.815473 4.590142 2.147880 5.138160 6.342301 1.110198 5.712008 2.174462 5.393495 3.553154 4.885056 4.384141 4.657775 4.030329 5.233104 2.553273 6.738911 6.762505 6.941513 0.000000 5.376199 5.639181 4.299573 2.764601 2.764313 5.022493 3.654545 2.178397 4.988821 6.534434 1.105533 4.489781 2.186916 4.860034 2.036490 3.621325 4.950323 4.837016 3.385403 4.522494 3.126757 6.960231 7.159073 6.887371 1.772901 0.000000 7.070051 5.914836 4.732728 4.251308 2.843883 5.546662 2.199185 5.381760 5.921841 6.312820 5.811592 1.106837 6.910122 4.058215 3.164845 2.579786 6.401418 5.093076 3.112077 2.545095 6.328578 6.995692 7.047969 5.794504 6.433951 5.095797 0.000000 7.740552 7.032114 5.301510 4.768771 3.540989 5.670096 2.202662 5.735335 6.723966 6.473608 6.048528 1.105397 7.378214 4.794035 3.805926 3.790051 6.469469 4.906590 2.534977 2.528811 6.657640 7.355534 6.967657 6.015998 6.381958 5.323766 1.787215 0.000000 7.462781 6.708895 5.230650 4.269128 2.835456 5.942013 2.198605 5.040969 6.478600 7.019450 5.024987 1.106428 6.171222 4.901280 2.599865 3.119051 6.580181 5.342588 2.554798 3.107141 6.095897 7.761097 7.657596 6.732588 5.498079 4.114809 1.785635 1.786785 0.000000 5.996547 6.627567 5.928826 4.597321 5.019488 6.648336 6.134494 3.502804 6.037249 8.115957 2.205879 6.970008 1.105840 6.694487 4.318873 5.652647 6.236311 6.733231 5.875260 6.916624 3.851731 8.282254 8.720885 8.672954 2.503433 2.534825 7.469135 7.842147 6.512443 0.000000 4.513727 5.545870 5.027793 4.031733 4.952489 5.648035 6.157914 2.785844 4.828052 6.999560 2.203002 7.281760 1.105589 5.951190 4.614754 5.532080 5.070502 5.972345 5.966672 6.695829 2.640649 6.998473 7.590500 7.687813 2.544783 3.109693 7.710425 8.160444 7.086379 1.789640 0.000000 4.818523 5.055249 4.831458 3.647015 4.115734 5.859459 5.511787 2.833160 4.706227 7.210881 2.201929 6.377725 1.104937 5.504524 3.585949 4.473923 5.601014 6.142996 5.564642 6.178313 3.227187 7.250654 7.982023 7.674988 3.100951 2.546936 6.646086 7.372421 6.078117 1.792487 1.783815 0.000000 3.236725 1.018039 2.644812 3.379999 3.751728 3.996587 4.746258 4.311102 2.111546 4.288824 5.527902 5.597514 5.912193 2.298586 4.514322 3.077688 4.559731 4.703733 5.555157 4.467029 4.486375 4.043137 5.392660 4.150453 6.420839 5.696051 5.184123 6.446149 6.154540 6.939927 6.078797 5.339867 0.000000 2.542762 1.020013 3.418670 4.175966 4.979290 4.537571 6.128748 4.652907 2.078038 4.743216 5.854077 7.146691 5.889796 3.558072 5.607616 4.512792 4.736964 5.478216 6.769292 5.889573 4.455633 4.134252 5.764229 4.923109 6.701232 6.293739 6.840783 8.020243 7.619515 6.950696 5.761838 5.317095 1.758744 0.000000 0.6804779 0.5581333 0.3883156 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6832 LenP2D= 22555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.36D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.571240129015 -560.611711912804 -0.040471783788 -560.856633444019 -0.244921531215 -559.842224653666 1.014408790353 -560.866590923591 -1.024366269926 -560.977039679319 -0.110448755728 -560.978117652110 -0.001077972791 -560.978346980751 -0.000229328641 -560.978378251347 -0.000031270596 -560.978380832459 -0.000002581112 -560.978275130619 0.000105701840 -560.978275308917 -0.000000178298 -560.978275316704 -0.000000007787 -560.978275469183 -0.000000152479 -560.978275476197 -0.000000007014 -560.978275476355 -0.000000000158 -560.978275476383 -0.000000000028 -560.978275476400 -0.000000000017 -560.978275476 18 5.585927824579e+02 -2.984144325433e+03 1.025029101826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11473084e+00 -5.35747126e-01 -7.82463494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042667523 0.038359055 0.038863599 0.003677998 -0.001626577 0.007199849 -0.003318758 -0.008384649 0.003841169 -0.002470343 -0.010836971 -0.014680227 0.006549102 0.007729810 -0.004285703 0.000344978 0.001888956 0.005489283 0.000236580 -0.002719985 0.003158275 0.003532550 0.013624271 0.006016476 0.027088013 -0.031794098 -0.045772442 -0.007484131 0.001050893 0.002981770 0.009368811 -0.002564100 0.001738149 0.003129179 -0.005030609 0.002507240 0.001948059 0.005442037 0.000175285 0.000224489 0.007126991 0.002291983 -0.000399462 -0.004463451 0.001890138 -0.001455967 -0.003384863 -0.000100496 0.001029486 -0.002079226 -0.003328297 0.000416517 -0.000349601 -0.001078236 -0.000216223 0.001000829 -0.001036596 -0.000340593 -0.000296909 -0.000574300 -0.004508830 -0.000360835 0.001560169 -0.002512184 0.002025701 -0.002018779 -0.001866472 -0.001777486 0.005783184 0.002863243 -0.006846375 -0.003632164 0.001256393 0.002387139 0.000074688 -0.001911905 0.002005877 0.002748044 -0.002696154 -0.002853179 -0.005856035 0.002398455 -0.004640870 0.003794249 0.004649836 0.004787665 -0.001495026 0.005939877 0.003417282 0.000608133 -0.003830679 0.001625498 0.004598154 -0.002307847 0.000389187 -0.005437035 0.011792505 -0.010451991 -0.004891899 -0.008459002 0.007600583 -0.001132601 0.045772442 0.010258403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -560.988390206166 -560.988434835310 -0.000044629144 -560.988773822403 -0.000338987093 -560.988773943707 -0.000000121304 -560.988774054656 -0.000000110949 -560.988774184011 -0.000000129355 -560.988774216266 -0.000000032255 -560.988774216352 -0.000000000087 -560.988774216365 -0.000000000013 -560.988774216362 0.000000000003 -560.988774216 10 5.579611719581e+02 -2.963535794102e+03 1.015192300888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 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 -18.725954 -14.019024 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85920 0.97116 0.85765 1.08060 1.05948 1.24046 0.34860 0.30063 0.41896 1.15915 0.83126 0.82744 0.72560 1.10087 1.06799 0.96674 0.40488 0.34755 0.18230 1.17431 0.81398 0.72148 0.66528 0.86713 0.88068 0.88647 0.03755 0.12633 0.14043 1.17445 0.81393 0.74947 0.40994 0.85118 0.89060 0.80864 -0.18503 -0.07398 0.09932 1.17428 0.81413 0.72175 0.69815 0.89879 0.88212 0.88536 0.17125 0.15513 0.17739 1.17431 0.81421 0.72620 0.62936 0.88083 0.91573 0.85374 0.10264 0.16290 0.13216 1.17432 0.81427 0.72617 0.60438 0.88738 0.86596 0.89208 0.12608 0.09753 0.16867 1.17442 0.81402 0.74677 0.55634 0.90732 0.88919 0.79384 0.10711 0.08625 0.21757 1.17462 0.81398 0.79166 0.27033 0.79466 0.81758 0.83811 0.13858 0.11489 0.04121 1.17425 0.81435 0.72381 0.69318 0.88697 0.89921 0.91821 0.16771 0.19775 0.23149 1.17427 0.81423 0.72279 0.65407 0.89040 0.87053 0.90758 0.15322 0.10411 0.17199 1.17426 0.81436 0.72498 0.68445 0.88986 0.90478 0.90525 0.17841 0.20643 0.20627 1.17428 0.81439 0.72708 0.67688 0.91969 0.86652 0.90817 0.21802 0.14606 0.21767 0.51614 0.30154 0.51506 0.27652 0.51285 0.30067 0.51061 0.25334 0.51448 0.27729 0.51353 0.27062 0.51592 0.28315 0.51215 0.24219 0.51008 0.25052 0.51073 0.27122 0.51124 0.29098 0.51102 0.28239 0.51652 0.28021 0.51084 0.28308 0.51101 0.26747 0.51086 0.27619 0.51140 0.27651 0.51058 0.26867 0.51060 0.27100 0.49414 0.19596 0.48873 0.18324 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269230 -0.613781 -0.313642 0.461483 -0.578343 -0.392093 -0.356838 -0.292833 0.204383 -0.706919 -0.463177 -0.689044 -0.668750 0.182315 0.208425 0.186487 0.236057 0.208232 0.215851 0.200930 0.245667 0.239408 0.218049 0.197775 0.206597 0.203270 0.206079 0.221525 0.212947 0.212093 0.220749 0.218401 0.309900 0.328026 0.00000 7.83351257e-01 -8.69677360e-01 -9.34913765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9911 -2.2105 -2.3763 3.8076 -87.2441 -83.3825 -73.0598 5.2286 5.3576 1.1130 -6.0153 -2.1537 8.1690 5.2286 5.3576 1.1130 -0.8711 5.5755 -25.4390 1.1200 -4.9433 -8.7744 -29.6325 3.8887 2.8277 4.2185 -2155.9860 -1750.9710 -479.9006 19.6748 25.0643 -8.7463 9.1901 50.1862 -4.4870 -666.1923 -400.5760 -373.5772 -19.9947 10.7430 -17.6664 0 -560.9887742 6.482E-9 7.576E-6 -4.4722139,-1.6012178,6.0734317,3.8873494,3.9832622,0.8274911 C01 [X(C11H21N1O1)] 0.7833513 -0.8696774 -0.9349138 @ 0.000003045 -0.000001130 -0.000011430 0.000007554 -0.000006080 -0.000006477 0.000001182 -0.000005837 -0.000013215 0.000005823 0.000009802 -0.000012282 0.000011127 -0.000008125 0.000013521 -0.000020028 0.000009252 -0.000001297 0.000005164 -0.000001618 -0.000001963 -0.000010932 0.000009798 0.000015473 -0.000001024 0.000003862 -0.000003103 -0.000001002 0.000002435 -0.000001616 0.000004345 0.000030924 -0.000018602 -0.000002333 -0.000002711 0.000013031 0.000007943 -0.000024276 0.000012140 0.000001606 0.000001749 0.000003611 0.000003417 -0.000000047 0.000002201 -0.000004663 -0.000001079 0.000007211 -0.000002120 0.000002723 -0.000003812 -0.000002317 0.000003371 -0.000002311 -0.000005358 0.000001003 0.000008481 -0.000002812 0.000001760 0.000007218 -0.000001795 -0.000005080 -0.000006429 -0.000000167 0.000001689 -0.000006892 -0.000006498 0.000003654 -0.000003901 -0.000004345 0.000000324 -0.000003516 -0.000002611 -0.000005348 0.000002467 -0.000000224 -0.000010748 0.000004546 0.000001846 -0.000003568 0.000009735 -0.000000925 -0.000001621 0.000013077 0.000001976 -0.000002639 0.000010402 0.000000696 0.000000773 -0.000000961 -0.000000931 0.000002648 -0.000007826 0.000003004 -0.000001382 -0.000004955 0.000006905 -0.000003333 -0.000004573 0.000004453 -0.000001146 -0.000007953 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,7,6,8,5,4,3,9,2,1/CRV:7.3,9.3,11.3,13.1/rA:34O1NCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s1s2s3;s6;s8;s7;s11;s3;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000274662 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,10,11,7,6,8,5,4,3,9,2,1/CRV:7.3,9.3,11.3,13.1/rA:34O1NCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s1s2s3;s6;s8;s7;s11;s3;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8127.inp" -scrdir="/scratch/" chk=000274662-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 000274662 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000067 0.000023 0.107859 0.029544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.466202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.3935267814 172 396 172 51 51 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 34 34 34 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,7,6,8,5,4,3,9,2,1/CRV:7.3,9.3,11.3,13.1/rA:34O1NCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s1s2s3;s6;s8;s7;s11;s3;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315451 0.000000 2.476581 2.479988 0.000000 3.265740 3.314137 1.548979 0.000000 4.648216 4.071970 2.595800 1.522662 0.000000 2.915594 3.707279 1.554178 2.582520 3.649981 0.000000 5.605965 5.142378 3.237274 2.575000 1.555192 3.765325 0.000000 3.272174 3.991110 2.521718 1.364646 2.560749 3.170242 3.589664 0.000000 1.267194 1.386899 1.544923 2.531755 3.698656 2.538051 4.658983 3.034312 0.000000 3.431128 4.021146 2.585940 3.958225 4.873425 1.543127 4.840928 4.646611 3.116224 0.000000 4.625738 5.276713 3.981288 2.590654 3.171861 4.585856 4.150100 1.514921 4.467934 6.101497 0.000000 6.989794 6.185848 4.616753 3.942174 2.575287 5.240125 1.543633 4.929819 5.948225 6.168226 5.235068 0.000000 4.903438 5.554005 4.902403 3.657915 4.277627 5.672035 5.494113 2.543173 4.937251 7.103486 1.552192 6.473339 0.000000 3.312544 2.544792 1.110164 2.166737 2.567741 2.171075 2.981895 3.407540 2.166733 2.745270 4.754013 4.144508 5.702124 0.000000 5.296332 4.798921 3.537494 2.177736 1.105810 4.569294 2.175805 2.710552 4.466174 5.889489 2.753887 2.792469 3.756110 3.636122 0.000000 4.760443 3.629086 2.783994 2.163556 1.112191 4.081614 2.173464 3.318307 3.643651 5.068217 4.016175 2.767710 4.874335 2.413480 1.773145 0.000000 2.597305 4.055026 2.165742 2.866029 4.186653 1.105310 4.473036 2.952581 2.706082 2.179520 4.302502 6.004020 5.274313 3.070180 4.942805 4.741438 0.000000 3.940775 4.576818 2.174892 2.718956 3.468994 1.106786 3.170265 3.344949 3.483686 2.188198 4.561362 4.625973 5.859189 2.560277 4.349683 4.075419 1.780600 0.000000 5.853433 5.800457 3.634716 2.818317 2.179875 3.825864 1.107403 3.484475 5.091713 5.034993 3.848298 2.186623 5.329670 3.655375 2.517903 3.085326 4.347442 3.036441 0.000000 5.354879 4.871438 2.886153 2.797312 2.191651 3.192756 1.108333 3.964433 4.373357 4.008983 4.828463 2.179961 6.168208 2.426959 3.093466 2.541602 4.084070 2.587167 1.773864 0.000000 2.594060 3.930760 2.664283 2.110817 3.532165 3.018299 4.481771 1.101829 2.783336 4.382550 2.212395 5.903967 2.847215 3.724922 3.795875 4.183915 2.463125 3.436336 4.341015 4.667299 0.000000 2.909285 3.601234 2.866040 4.339596 5.392252 2.195302 5.617664 4.924055 2.804206 1.105011 6.423991 6.946877 7.221936 3.104127 6.381618 5.466925 2.522936 3.109374 5.886917 4.850215 4.494293 0.000000 4.212865 5.088816 3.543154 4.765734 5.688790 2.194548 5.471812 5.308255 4.105602 1.105324 6.688693 6.798483 7.752134 3.766058 6.669060 6.001642 2.535188 2.521267 5.492885 4.621748 4.966606 1.783849 0.000000 4.142118 4.135150 2.852377 4.237278 4.841432 2.203755 4.638806 5.175669 3.533641 1.107373 6.611537 5.782101 7.666929 2.556525 5.924423 4.870746 3.110027 2.568233 5.004026 3.664724 5.104870 1.792596 1.786172 0.000000 5.140419 6.112068 4.554875 3.284695 3.919963 4.815473 4.590141 2.147880 5.138160 6.342300 1.110198 5.712008 2.174462 5.393495 3.553153 4.885056 4.384141 4.657775 4.030329 5.233103 2.553273 6.738911 6.762505 6.941513 0.000000 5.376199 5.639181 4.299573 2.764601 2.764312 5.022494 3.654546 2.178397 4.988822 6.534434 1.105533 4.489781 2.186916 4.860035 2.036490 3.621325 4.950324 4.837017 3.385403 4.522494 3.126757 6.960231 7.159073 6.887371 1.772901 0.000000 7.070051 5.914836 4.732729 4.251309 2.843883 5.546663 2.199186 5.381760 5.921841 6.312820 5.811592 1.106837 6.910122 4.058215 3.164845 2.579786 6.401419 5.093076 3.112078 2.545096 6.328578 6.995692 7.047969 5.794505 6.433951 5.095797 0.000000 7.740553 7.032115 5.301511 4.768771 3.540990 5.670096 2.202662 5.735336 6.723967 6.473608 6.048529 1.105398 7.378214 4.794035 3.805927 3.790051 6.469470 4.906589 2.534978 2.528812 6.657639 7.355534 6.967657 6.015998 6.381958 5.323767 1.787215 0.000000 7.462781 6.708895 5.230651 4.269127 2.835456 5.942013 2.198605 5.040969 6.478600 7.019449 5.024987 1.106428 6.171222 4.901279 2.599865 3.119051 6.580181 5.342587 2.554798 3.107140 6.095896 7.761096 7.657595 6.732587 5.498078 4.114809 1.785635 1.786785 0.000000 5.996547 6.627567 5.928826 4.597322 5.019488 6.648337 6.134494 3.502804 6.037250 8.115957 2.205878 6.970008 1.105840 6.694487 4.318873 5.652647 6.236312 6.733231 5.875260 6.916624 3.851731 8.282254 8.720886 8.672954 2.503434 2.534824 7.469135 7.842147 6.512443 0.000000 4.513726 5.545870 5.027792 4.031733 4.952489 5.648035 6.157915 2.785844 4.828053 6.999560 2.203002 7.281760 1.105589 5.951190 4.614754 5.532080 5.070502 5.972346 5.966672 6.695829 2.640649 6.998473 7.590500 7.687812 2.544784 3.109693 7.710425 8.160445 7.086379 1.789640 0.000000 4.818523 5.055249 4.831458 3.647015 4.115734 5.859460 5.511787 2.833160 4.706228 7.210881 2.201929 6.377726 1.104937 5.504525 3.585950 4.473923 5.601014 6.142997 5.564642 6.178313 3.227187 7.250654 7.982024 7.674988 3.100952 2.546937 6.646087 7.372422 6.078118 1.792488 1.783816 0.000000 3.236726 1.018039 2.644812 3.379999 3.751729 3.996588 4.746258 4.311102 2.111546 4.288825 5.527902 5.597513 5.912193 2.298586 4.514323 3.077688 4.559731 4.703733 5.555157 4.467028 4.486375 4.043138 5.392660 4.150454 6.420839 5.696051 5.184123 6.446149 6.154540 6.939928 6.078797 5.339867 0.000000 2.542763 1.020013 3.418670 4.175966 4.979291 4.537571 6.128748 4.652907 2.078038 4.743217 5.854078 7.146691 5.889797 3.558073 5.607616 4.512793 4.736964 5.478216 6.769291 5.889573 4.455633 4.134253 5.764229 4.923109 6.701233 6.293740 6.840783 8.020243 7.619515 6.950697 5.761838 5.317096 1.758744 0.000000 C11H21NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,7,6,8,5,4,3,9,2,1/CRV:7.3,9.3,11.3,13.1/rA:34O1NCC3CCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s1s2s3;s6;s8;s7;s11;s3;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6804778 0.5581332 0.3883156 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= 7260 NPrTT= 35847 LenC2= 6832 LenP2D= 22555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.36D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.595015908410 -560.569436488253 0.025579420156 -560.821890363719 -0.252453875466 -560.038682384164 0.783207979555 -560.927806909273 -0.889124525109 -560.986271247067 -0.058464337794 -560.988355483727 -0.002084236660 -560.988559123823 -0.000203640096 -560.988566523300 -0.000007399477 -560.988749015833 -0.000182492532 -560.988747834299 0.000001181533 -560.988749465315 -0.000001631015 -560.988749428468 0.000000036846 -560.988749480660 -0.000000052191 -560.988749483508 -0.000000002848 -560.988749483526 -0.000000000018 -560.988749483533 -0.000000000008 -560.988749484 17 5.579612961547e+02 -2.963535929911e+03 1.015192357492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283494. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.70D+02 5.30D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 5.16D+01 1.51D+00. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 7.99D-02 2.27D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 1.49D-05 4.07D-04. 41 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 1.10D-09 2.10D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 3.72D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 452 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.807 -1.900 142.162 1.004 -7.656 116.565 195.046 4.158 232.834 -0.862 -37.879 206.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647.900S Fri Mar 9 20:13:38 2018 -18.72595 -14.01903 -9.99755 -9.91018 -9.90176 -9.89584 -9.89470 -9.89121 -9.88669 -9.88475 -9.88398 -9.87796 -9.87502 -0.93823 -0.82247 -0.74902 -0.70528 -0.69907 -0.66089 -0.62098 -0.60482 -0.55421 -0.54559 -0.52641 -0.51156 -0.48623 -0.45552 -0.43701 -0.41965 -0.39839 -0.38756 -0.38071 -0.36898 -0.36261 -0.35161 -0.34244 -0.33957 -0.33642 -0.32753 -0.32230 -0.30663 -0.30320 -0.30013 -0.28878 -0.28670 -0.28483 -0.27944 -0.26451 -0.22484 -0.20455 -0.18888 -0.02293 -0.00317 0.05038 0.08207 0.08581 0.09327 0.10005 0.11066 0.11354 0.12575 0.12755 0.13698 0.13740 0.15561 0.15716 0.16126 0.16725 0.17162 0.17608 0.17972 0.18137 0.18338 0.18697 0.19533 0.19552 0.20130 0.21224 0.22202 0.23361 0.23573 0.23787 0.24219 0.25597 0.25744 0.27077 0.27294 0.28430 0.29029 0.29500 0.31067 0.31436 0.32417 0.33889 0.34615 0.35559 0.36600 0.37868 0.37941 0.39469 0.40481 0.40980 0.41656 0.42797 0.44810 0.45266 0.46190 0.47299 0.47760 0.49214 0.50901 0.52303 0.54961 0.55944 0.56480 0.58980 0.59663 0.61514 0.63777 0.66437 0.73043 0.74199 0.77557 0.81318 0.83467 0.84971 0.87018 0.88826 0.90928 0.91901 0.95553 0.97326 0.99309 0.99576 1.01621 1.01964 1.04408 1.05570 1.07388 1.08010 1.09286 1.09788 1.10102 1.11646 1.13009 1.13166 1.13977 1.17355 1.18708 1.20790 1.21099 1.23036 1.27584 1.31950 1.37620 1.40924 1.45490 1.50016 1.73753 22.39151 22.52236 22.55137 22.57131 22.59632 22.64765 22.66042 22.66367 22.67495 22.70158 22.76248 31.45800 41.57985 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269219 -0.613772 -0.313490 0.461613 -0.578364 -0.392199 -0.356841 -0.292874 0.204307 -0.706893 -0.463244 -0.689045 -0.668737 0.182306 0.208421 0.186477 0.236058 0.208240 0.215844 0.200933 0.245657 0.239405 0.218048 0.197769 0.206599 0.203281 0.206079 0.221524 0.212953 0.212097 0.220746 0.218397 0.309898 0.328026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.269219 0.024153 -0.131184 0.461613 -0.183466 0.052099 0.059936 -0.047217 0.204307 -0.051671 -0.053364 -0.048489 -0.017496 0.00000 -7.23489582e-01 -8.98460665e-01 9.55658406e-01 1.33806860e+02 -1.90006001e+00 1.42162356e+02 1.00443306e+00 -7.65619559e+00 1.16565322e+02 -11.9195 -4.6847 -0.0005 -0.0002 0.0003 5.7550 22.7365 34.0902 48.1209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2106 33.8927 48.0688 55.4283 72.0387 81.2899 101.5445 131.8404 161.9154 180.5171 201.9005 211.0867 222.7174 259.1599 285.0745 292.5315 336.6454 391.7382 441.5472 447.5134 492.2041 515.9565 586.3364 588.8458 629.4525 702.1981 742.9667 751.7939 773.8419 824.1929 861.5912 867.3904 881.0625 901.2595 926.0116 943.0475 1029.5359 1037.4255 1038.6910 1055.7088 1060.4103 1069.9739 1089.2071 1098.9448 1116.4379 1135.6621 1182.0891 1231.1882 1239.9040 1250.7762 1258.6567 1274.6374 1283.4794 1287.1750 1305.3293 1332.7127 1336.3380 1358.6303 1374.4154 1385.5423 1389.5276 1390.2401 1454.0344 1459.1320 1471.6713 1473.4574 1474.6422 1476.2774 1477.5419 1484.2192 1484.7195 1489.5791 1591.7776 1638.0700 1674.2185 2943.3572 2964.8643 2969.6004 2971.3106 2972.2740 2977.6723 2977.8837 2999.2817 3018.4579 3031.2273 3041.1883 3050.0915 3068.7251 3071.1672 3072.5642 3074.5188 3078.6472 3082.4213 3084.4430 3515.0404 3672.7680 2.9026 2.7472 4.0367 3.0455 2.8959 1.8767 2.3774 2.8061 2.8288 2.3591 1.6540 1.3242 1.1425 1.8684 2.5372 2.8417 2.5039 2.8275 2.7246 2.6295 1.2317 2.1560 2.8093 2.2092 2.1119 2.3801 1.1812 1.6807 1.4896 1.8924 1.7305 1.6350 1.3927 1.5927 1.7576 2.2884 2.2323 1.7711 2.1046 2.2611 2.1746 1.6754 1.8814 1.9758 2.4273 2.3052 2.2041 1.3296 1.3767 1.2262 1.3206 1.2887 1.4792 1.1184 1.4246 1.4003 1.4453 2.0634 1.4465 1.2168 1.2256 1.2389 1.0820 1.0858 1.0607 1.0429 1.0471 1.0456 1.0537 1.0661 1.0525 1.0902 1.4894 3.1616 7.1067 1.0669 1.0648 1.0760 1.0360 1.0419 1.0603 1.0360 1.0614 1.0939 1.0947 1.0970 1.0989 1.1008 1.0993 1.0992 1.0985 1.0955 1.1010 1.0960 1.0446 1.1041 0.0008 0.0019 0.0055 0.0055 0.0089 0.0073 0.0144 0.0287 0.0437 0.0453 0.0397 0.0348 0.0334 0.0739 0.1215 0.1433 0.1672 0.2556 0.3130 0.3103 0.1758 0.3382 0.5690 0.4513 0.4930 0.6915 0.3842 0.5597 0.5256 0.7574 0.7569 0.7248 0.6370 0.7622 0.8880 1.1991 1.3941 1.1231 1.3378 1.4848 1.4407 1.1301 1.3151 1.4059 1.7825 1.7517 1.8146 1.1874 1.2470 1.1302 1.2327 1.2336 1.4356 1.0918 1.4302 1.4654 1.5206 2.2441 1.6099 1.3763 1.3942 1.4109 1.3478 1.3620 1.3535 1.3341 1.3415 1.3426 1.3553 1.3836 1.3669 1.4252 2.2234 4.9983 11.7366 5.4456 5.5147 5.5907 5.3889 5.4233 5.5389 5.4130 5.6253 5.8723 5.9262 5.9778 6.0233 6.1079 6.1090 6.1143 6.1179 6.1178 6.1634 6.1433 7.6040 8.7748 1.1649 0.2288 10.1610 3.9832 1.0508 0.6371 0.6835 0.4685 0.0305 1.6876 0.1035 1.3240 0.0730 0.0334 7.0508 1.3359 1.1830 1.1921 3.1206 0.9410 115.1737 74.1445 16.8795 37.5326 43.8587 29.0586 5.9787 4.6486 8.1312 0.7343 4.9064 6.1119 1.8809 23.4287 3.3086 7.4329 4.0390 0.9014 1.4487 1.0244 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