Gaussian 09 GINC-KIMIK2030 CBGUSER 000103374 EM64L-G09RevD.01 29-Jul-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 182.11189999999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,5,6,7,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)/CRV:7.3,13.1/rA:33OOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s5;s5;s6;s6;s2s3s7;s8;s8;s9;s9;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17360.inp" -scrdir="/scratch/" chk=000103374.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103374 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 32 14 33 14 5 6 19 8 10 11 9 12 13 8 9 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 1.4175 0.9725 1.3555 0.9809 1.2219 1.4669 1.4669 1.0213 1.5454 1.5392 1.5462 1.5461 1.5394 1.5463 1.529 1.5283 1.5023 1.0989 1.0988 1.0988 1.099 1.09 1.0964 1.0966 1.0966 1.097 1.0969 1.0966 1.0966 1.0899 1.0969 1.0966 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 5 5 6 4 4 4 8 8 10 4 4 4 9 9 12 1 1 1 8 8 9 5 5 5 7 7 15 6 6 6 7 7 17 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 33 6 19 19 8 10 11 10 11 11 9 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 7 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 7 7 108.5521 111.9408 119.2197 107.9763 107.9685 112.4834 112.1053 105.3937 111.9447 107.8221 106.5976 112.5369 112.0747 105.4021 111.949 107.8103 106.5698 112.1382 110.7486 103.7124 110.1564 110.2101 109.6959 114.0961 108.3918 109.2336 109.2351 109.56 106.0054 114.1361 109.2725 108.1811 110.0725 109.0731 105.7518 113.3675 111.0964 110.7799 107.4928 106.6182 107.1785 110.9508 111.5044 111.9661 107.4477 107.1521 107.5864 110.7782 111.0689 113.4239 107.1878 106.6574 107.4156 111.5152 110.9487 111.963 107.443 107.58 107.1572 124.2713 110.6771 125.0514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 32 32 32 33 33 6 6 6 19 19 19 5 5 5 19 19 19 4 4 4 10 10 10 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 1 1 8 8 9 9 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 9 14 3 7 8 10 11 8 10 11 9 12 13 9 12 13 7 15 16 7 15 16 7 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 2 3 2 3 2 3 -172.8719 -49.3722 68.2354 0.0421 179.9174 -43.7453 83.4579 -160.9722 79.8343 -152.9625 -37.3926 43.6064 -83.6214 160.8522 -79.977 152.7953 37.2688 47.0903 -74.8493 170.0789 -80.1984 157.8621 42.7903 162.8644 40.9248 -74.147 -70.2644 50.9106 169.9223 57.2271 178.4021 -62.5862 174.899 -63.9259 55.0858 -179.8484 -60.1169 60.4861 59.81 179.5415 -59.8555 -60.5507 59.1808 179.7838 -46.817 -170.5337 74.7874 80.4775 -43.2392 -157.9181 -162.6239 73.6594 -41.0195 -170.5447 -51.5403 69.5541 61.913 -179.0827 -57.9883 -55.7301 63.2743 -175.6313 60.0504 179.7818 -60.5498 -179.5472 -59.8158 59.8526 -59.2029 60.5285 -179.8031 72.5359 -165.9896 -50.2751 -51.2954 70.179 -174.1064 -172.4733 -50.9989 64.7157 -73.4879 49.7968 165.4011 51.1456 174.4303 -69.9654 172.6302 -64.0852 51.5191 -179.661 0.2131 60.129 -119.9969 -61.3232 118.5509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7182 LenP2D= 24448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.63D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00212 0.00234 0.00235 0.00289 0.00618 0.00701 0.00862 0.00980 0.02259 0.02296 0.02962 0.03510 0.03968 0.04489 0.04627 0.04689 0.04926 0.05278 0.05357 0.05420 0.05425 0.05444 0.05542 0.05549 0.05649 0.05706 0.05806 0.06295 0.06462 0.06769 0.06980 0.07881 0.08331 0.08390 0.08524 0.10248 0.10408 0.13134 0.14009 0.14919 0.15087 0.15520 0.15893 0.15939 0.15956 0.16000 0.16000 0.16002 0.16004 0.16013 0.16032 0.16060 0.16100 0.16377 0.16913 0.17153 0.20959 0.22087 0.25255 0.26384 0.27179 0.27408 0.28084 0.28288 0.28399 0.28782 0.30027 0.31186 0.33723 0.33783 0.33871 0.33954 0.34021 0.34026 0.34033 0.34056 0.34061 0.34063 0.34073 0.34099 0.34114 0.34441 0.34943 0.35383 0.35437 0.36434 0.40170 0.44145 0.45237 0.51146 0.52536 0.91997 RFO step: Lambda=-1.90751605D-09. 1 2 0.00048094 0.00000065 0.00000065 0.00000019 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 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.78027 1.88566 2.62347 1.88121 2.37427 2.83216 2.83266 1.94882 2.95960 2.93169 2.92916 2.95916 2.93209 2.92926 2.94535 2.94149 2.90378 2.09275 2.09119 2.09075 2.09228 2.07664 2.08593 2.09121 2.08724 2.08747 2.09463 2.09111 2.08587 2.07671 2.08743 2.08725 2.09463 1.87675 1.91538 2.09448 1.90541 1.90539 1.94738 1.94360 1.85082 1.94446 1.88555 1.88765 1.94738 1.94437 1.85063 1.94464 1.88547 1.88688 1.92807 1.92112 1.85976 1.93668 1.90244 1.91410 1.98741 1.89512 1.91944 1.88035 1.89331 1.88538 1.98849 1.91929 1.89611 1.89187 1.87958 1.88565 1.95356 1.90642 1.91774 1.91083 1.87657 1.89782 1.93258 1.91859 1.94499 1.89227 1.88249 1.89146 1.91692 1.90633 1.95499 1.89791 1.87583 1.91093 1.91895 1.93193 1.94502 1.89243 1.89153 1.88254 2.13536 1.98831 2.15949 2.00921 -2.12919 -0.05490 0.00054 -3.13448 -0.78839 1.39641 -2.83732 1.42872 -2.66966 -0.62021 0.78779 -1.39784 2.83652 -1.42934 2.66821 0.61939 0.82014 -1.27451 2.94911 -1.36419 2.82435 0.76478 2.84799 0.75334 -1.30623 -1.29362 0.82546 2.90592 0.89281 3.01189 -1.19083 2.96256 -1.20154 0.87892 3.11634 -1.07643 1.02092 1.02651 3.11692 -1.06891 -1.08035 1.01007 3.10742 -0.81982 -2.94756 1.27524 1.36566 -0.76207 -2.82246 -2.84740 1.30805 -0.75234 -2.89463 -0.81461 1.30548 1.20139 -3.00177 -0.88168 -0.86789 1.21214 -2.95096 1.07955 -3.11321 -1.01815 -3.11394 -1.02351 1.07155 -1.00735 1.08308 -3.10505 1.24159 -2.93863 -0.90174 -0.89409 1.20887 -3.03742 -3.00376 -0.90080 1.13609 -1.24569 0.89711 2.93315 0.89402 3.03682 -1.21032 2.99680 -1.14359 0.89246 -3.11341 0.03486 1.08890 -2.04602 -1.03454 2.11373 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 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0.00010 0.00012 0.00005 0.00004 0.00005 0.00004 0.00004 0.00005 0.00003 0.00003 0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00012 0.00015 0.00015 -0.00003 0.00000 0.00000 0.00018 0.00021 0.00022 0.00011 0.00012 0.00012 0.00002 0.00003 0.00003 0.00016 0.00017 0.00017 -0.00151 -0.00189 -0.00143 -0.00182 -0.00141 -0.00180 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 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 0.00003 0.00000 0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 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-0.00006 -0.00022 -0.00020 -0.00020 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00014 0.00014 0.00016 0.00013 0.00014 0.00015 0.00014 0.00015 0.00016 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00004 -0.00002 0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00003 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00009 0.00010 0.00012 -0.00006 -0.00005 -0.00003 0.00014 0.00016 0.00017 0.00013 0.00015 0.00016 0.00004 0.00006 0.00007 0.00018 0.00020 0.00021 -0.00151 -0.00185 -0.00144 -0.00178 -0.00140 -0.00174 2.78019 1.88566 2.62345 1.88121 2.37428 2.83215 2.83263 1.94881 2.95961 2.93169 2.92915 2.95916 2.93212 2.92926 2.94528 2.94158 2.90381 2.09273 2.09117 2.09076 2.09229 2.07664 2.08593 2.09121 2.08724 2.08747 2.09462 2.09111 2.08587 2.07671 2.08743 2.08725 2.09463 1.87683 1.91539 2.09451 1.90546 1.90544 1.94738 1.94359 1.85082 1.94446 1.88555 1.88765 1.94739 1.94437 1.85064 1.94462 1.88548 1.88688 1.92788 1.92135 1.85975 1.93666 1.90272 1.91380 1.98741 1.89514 1.91943 1.88034 1.89327 1.88542 1.98847 1.91928 1.89609 1.89192 1.87958 1.88563 1.95358 1.90643 1.91775 1.91082 1.87655 1.89782 1.93258 1.91860 1.94500 1.89226 1.88249 1.89146 1.91693 1.90632 1.95496 1.89791 1.87586 1.91093 1.91895 1.93193 1.94503 1.89242 1.89153 1.88254 2.13538 1.98835 2.15944 2.01228 -2.12611 -0.05206 0.00049 -3.13486 -0.78832 1.39647 -2.83726 1.42893 -2.66946 -0.62000 0.78771 -1.39791 2.83645 -1.42956 2.66802 0.61919 0.82015 -1.27450 2.94907 -1.36416 2.82437 0.76475 2.84800 0.75335 -1.30627 -1.29348 0.82560 2.90608 0.89294 3.01203 -1.19068 2.96271 -1.20140 0.87908 3.11638 -1.07640 1.02096 1.02655 3.11695 -1.06887 -1.08032 1.01009 3.10745 -0.81979 -2.94758 1.27526 1.36569 -0.76210 -2.82245 -2.84738 1.30802 -0.75233 -2.89466 -0.81464 1.30542 1.20137 -3.00179 -0.88173 -0.86791 1.21211 -2.95101 1.07958 -3.11320 -1.01813 -3.11390 -1.02348 1.07158 -1.00732 1.08309 -3.10503 1.24168 -2.93853 -0.90162 -0.89415 1.20882 -3.03745 -3.00362 -0.90065 1.13626 -1.24556 0.89726 2.93331 0.89407 3.03688 -1.21025 2.99698 -1.14338 0.89267 -3.11492 0.03301 1.08746 -2.04780 -1.03595 2.11198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.003953 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.229832e-09 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 32 14 33 14 5 6 19 8 10 11 9 12 13 8 9 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 1.4713 0.9978 1.3883 0.9955 1.2564 1.4987 1.499 1.0313 1.5662 1.5514 1.55 1.5659 1.5516 1.5501 1.5586 1.5566 1.5366 1.1074 1.1066 1.1064 1.1072 1.0989 1.1038 1.1066 1.1045 1.1046 1.1084 1.1066 1.1038 1.0989 1.1046 1.1045 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 5 5 6 4 4 4 8 8 10 4 4 4 9 9 12 1 1 1 8 8 9 5 5 5 7 7 15 6 6 6 7 7 17 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 33 6 19 19 8 10 11 10 11 11 9 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 7 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 7 7 107.5301 109.7433 120.0048 109.1722 109.1709 111.5764 111.3603 106.044 111.4093 108.0339 108.1543 111.5767 111.4044 106.0333 111.4199 108.0294 108.1101 110.4702 110.0718 106.5562 110.9637 109.0018 109.6699 113.8704 108.5823 109.9756 107.7359 108.4786 108.0245 113.9319 109.9671 108.639 108.3959 107.6917 108.04 111.931 109.2299 109.8787 109.4824 107.5197 108.7368 110.7287 109.9273 111.44 108.4191 107.8587 108.3725 109.8314 109.2249 112.0124 108.7422 107.4773 109.4882 109.9478 110.6912 111.4416 108.4281 108.3767 107.8615 122.3473 113.9216 123.7299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 32 32 32 33 33 6 6 6 19 19 19 5 5 5 19 19 19 4 4 4 10 10 10 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 1 1 8 8 9 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 8 9 14 3 7 8 10 11 8 10 11 9 12 13 9 12 13 7 15 16 7 15 16 7 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 2 3 2 3 2 115.1193 -121.9938 -3.1457 0.0309 -179.5924 -45.1717 80.0082 -162.5667 81.8598 -152.9603 -35.5352 45.1371 -80.0906 162.5204 -81.8951 152.8773 35.4883 46.9905 -73.024 168.9714 -78.1622 161.8233 43.8187 163.1777 43.1632 -74.8414 -74.1189 47.2956 166.4972 51.1542 172.5687 -68.2297 169.7422 -68.8433 50.3583 178.5532 -61.6749 58.4946 58.8146 178.5865 -61.244 -61.8993 57.8726 178.042 -46.9724 -168.8825 73.0657 78.2466 -43.6636 -161.7153 -163.144 74.9459 -43.1059 -165.8503 -46.6736 74.7982 68.8348 -171.9885 -50.5167 -49.7263 69.4504 -169.0778 61.8538 -178.3737 -58.3356 -178.4154 -58.643 61.3951 -57.7166 62.0558 -177.9061 71.1381 -168.3714 -51.6658 -51.2275 69.2631 -174.0313 -172.1029 -51.6123 65.0933 -71.3729 51.4004 168.0572 51.2238 173.9971 -69.3461 171.704 -65.5226 51.1341 -178.3854 1.9972 62.3892 -117.2281 -59.275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,5,6,7,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)/CRV:7.3,13.1/rA:33OOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s5;s5;s6;s6;s2s3s7;s8;s8;s9;s9;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.516511 0.000000 2.567855 2.279480 0.000000 3.605731 4.536953 5.357903 0.000000 3.140107 4.241053 4.842746 1.466933 0.000000 3.126422 4.241466 4.831732 1.466921 2.530745 0.000000 1.417531 2.352083 2.420415 2.943656 2.579748 2.580373 0.000000 2.445522 2.854830 3.458263 2.504760 1.545352 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4.970894 3.493184 4.860918 4.940641 2.724296 1.104621 5.982581 5.150527 6.001455 3.864212 3.658327 2.688133 4.946187 4.642109 5.925740 6.005461 4.870604 4.919579 2.926209 2.576943 3.783527 0.000000 4.844835 5.326784 6.102699 3.415012 4.725952 2.198335 4.275905 4.986801 2.750334 5.486615 5.771034 2.771941 1.104525 5.188386 5.132188 6.029119 2.679629 2.854002 3.498229 5.292447 5.574736 6.536990 6.742703 6.003271 5.676245 2.458853 3.233557 3.731736 1.792076 0.000000 5.104652 4.827940 6.163385 2.681985 4.006709 2.210792 4.131313 4.336081 2.786392 5.150310 4.658504 3.496013 1.108432 5.024076 4.173054 5.441643 3.317511 2.410970 2.252482 5.298131 5.261363 6.100841 5.675748 4.915364 4.303526 3.713995 3.810985 4.371217 1.794665 1.788748 0.000000 0.997846 3.654942 2.049105 4.576948 4.025857 4.057594 2.011138 3.095981 3.136041 3.967063 5.392684 4.010241 5.436046 2.271289 3.912574 3.034361 3.102178 3.944794 5.309530 3.184729 4.909826 4.271237 5.504246 6.164714 5.846793 4.346301 4.937460 3.215163 6.203609 5.563217 5.883467 0.000000 4.373310 0.995492 2.400036 5.646993 5.323612 5.320678 3.315781 3.861412 3.857785 6.344904 6.021426 6.342932 6.015796 1.962661 3.419492 4.102393 4.096780 3.413622 5.640717 6.188487 7.303915 6.598593 6.150908 7.066606 5.706049 6.601208 7.300113 6.185075 7.062359 6.140531 5.701662 4.152477 0.000000 0.8793409 0.5487819 0.4727445 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= 175 175 175 175 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7157 LenP2D= 24302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.75D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.582310447021 -671.735158393094 -0.152847946073 -671.892566074585 -0.157407681490 -670.724639547891 1.167926526694 -671.874692897815 -1.150053349924 -672.013347820346 -0.138654922531 -672.013655690584 -0.000307870238 -672.014029411716 -0.000373721131 -672.014060011425 -0.000030599710 -672.013930834288 0.000129177137 -672.013930383788 0.000000450500 -672.013931190924 -0.000000807136 -672.013931277091 -0.000000086167 -672.013931308962 -0.000000031871 -672.013931309622 -0.000000000660 -672.013931309685 -0.000000000062 -672.013931309678 0.000000000006 -672.013931310 17 6.696817897540e+02 -3.662198970781e+03 1.274388127329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12295009e-02 -4.88305339e-01 1.18346903e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 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 -0.023231296 0.019734053 -0.031245914 -0.000448440 0.000632188 0.032273835 0.036909432 -0.003180565 -0.020674525 -0.006299950 -0.001014712 0.002482767 -0.007564552 0.018002867 -0.002582627 -0.007805573 -0.016894410 -0.001776561 -0.000878439 -0.005944220 0.009998687 -0.001159089 0.010033605 -0.004163972 -0.002780154 -0.008804186 0.009856281 -0.001372660 -0.000309054 -0.006475768 0.000870454 0.004071462 -0.000552872 -0.001470846 -0.000114618 -0.006257143 0.000910443 -0.004154862 -0.000764968 -0.015746761 0.003053541 0.009363650 0.002503493 -0.003880044 0.003903207 0.002830523 0.002994497 -0.004114645 0.003737972 -0.005153407 -0.004233366 0.000885589 0.001649509 0.004935480 -0.004265583 -0.000114331 0.008428982 0.005159869 -0.004715144 -0.003097416 -0.005813913 -0.001508141 0.002738192 0.003432663 0.005856747 0.000426383 0.002756240 0.004598353 -0.001563070 -0.004746990 -0.001926343 -0.002439815 0.002242485 -0.002692650 0.007251139 0.003131125 -0.006901126 0.000613872 -0.005204068 0.001359812 0.002432179 0.003710111 0.006109501 -0.003479445 -0.004836823 0.001876749 -0.002460081 0.002781079 -0.004879406 -0.001414190 0.002255538 0.002809352 0.006921303 0.008030606 -0.010791826 -0.007758334 0.011477515 0.000196807 0.003428757 0.036909432 0.008777101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.031939636497 -672.031964758967 -0.000025122470 -672.031964952777 -0.000000193809 -672.031964883611 0.000000069165 -672.031965015174 -0.000000131562 -672.031965016186 -0.000000001013 -672.031965016238 -0.000000000052 -672.031965016253 -0.000000000014 -672.031965016 8 6.687442230230e+02 -3.631186639923e+03 1.259543770072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834195 -18.790653 -18.756812 -13.968533 -10.053328 -9.981434 -9.934331 -9.934029 -9.898211 -9.897459 -9.881889 -9.881635 -9.861219 -9.860916 -1.042020 -0.963929 -0.927343 -0.824724 -0.726439 -0.724141 -0.656917 -0.618152 -0.615441 -0.607335 -0.600772 -0.541806 -0.511627 -0.490779 -0.469135 -0.444579 -0.431997 -0.423194 -0.399718 -0.393617 -0.388588 -0.388046 -0.370539 -0.369159 -0.357095 -0.347191 -0.328557 -0.325795 -0.322654 -0.315590 -0.315019 -0.305721 -0.298244 -0.295199 -0.284053 -0.279827 -0.273856 -0.269816 -0.255184 -0.218332 -0.162839 -0.071748 0.015360 0.049331 0.070673 0.101478 0.102932 0.107497 0.116670 0.119522 0.122075 0.132770 0.134469 0.139810 0.141842 0.148699 0.155107 0.158623 0.160719 0.173981 0.179626 0.183482 0.191920 0.193276 0.201311 0.207266 0.220183 0.222914 0.229607 0.235589 0.236062 0.252053 0.255194 0.271052 0.276520 0.281772 0.287783 0.298544 0.324033 0.324175 0.332719 0.340322 0.346391 0.363718 0.372956 0.373253 0.396210 0.406006 0.415549 0.416388 0.421951 0.440867 0.445442 0.464965 0.471376 0.474259 0.493299 0.504186 0.524417 0.526932 0.556817 0.582183 0.603740 0.623036 0.633171 0.664700 0.683565 0.702806 0.734339 0.770385 0.788105 0.811205 0.822333 0.831051 0.859239 0.862192 0.873534 0.892097 0.911780 0.961767 0.977193 0.985285 0.988255 0.991530 1.017113 1.023215 1.059183 1.066160 1.090782 1.094910 1.098148 1.119654 1.126571 1.150584 1.182133 1.190005 1.206288 1.213000 1.256926 1.273463 1.278289 1.312327 1.353053 1.397692 1.439312 1.473498 1.536235 1.596527 1.684853 1.820883 22.394062 22.543822 22.564401 22.585869 22.647586 22.653454 22.656978 22.681853 22.687691 22.716078 31.570105 41.439154 41.507874 41.577874 29.115856 29.117220 29.117336 22.047947 15.955202 15.959470 15.961546 15.961614 15.955883 15.955881 15.955730 15.955743 15.955573 15.955593 2.502198 2.754907 2.595190 1.638335 1.382531 1.699054 1.540657 1.382319 1.430259 1.623828 1.370813 1.803377 1.440209 1.568304 1.536232 1.870631 1.325182 1.779877 1.163567 1.181458 1.411274 1.311215 1.407821 1.080801 1.789682 1.107056 1.129586 1.384594 1.221916 1.245689 1.196310 1.394856 2.025346 1.572725 1.612397 1.361923 1.439988 1.945143 2.200800 2.220713 1.752751 2.351648 1.550475 1.627948 1.349102 1.674574 1.148588 1.313690 1.554125 1.143361 1.561939 1.233880 1.366031 1.402327 1.157598 1.340550 1.675669 1.294944 1.235912 1.193511 1.513750 1.112840 1.116545 1.355880 1.262218 1.488815 1.403308 1.447182 1.578683 1.313621 1.602885 1.539888 2.005072 1.878993 1.738315 1.169839 1.607645 1.508286 1.418641 1.632668 1.475269 1.581675 1.603671 1.850884 1.893380 1.784907 2.622133 1.986215 2.422944 2.493515 2.725464 1.958971 2.268972 2.544429 2.003123 1.807494 2.149861 2.152620 2.067676 2.258921 2.050127 2.660873 2.228475 1.988996 1.893805 2.427717 2.209046 2.293939 2.499285 2.552469 2.944223 2.578690 2.611834 2.873211 2.796766 2.937718 2.735314 2.784625 2.966074 2.873100 3.044276 3.122626 2.837649 2.720048 2.699250 3.013423 2.680470 2.944761 2.709363 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85944 0.93917 0.93370 1.11267 1.35234 0.98007 0.35515 0.53162 0.28562 1.13235 0.85938 0.95397 0.88455 1.10857 1.26639 1.07538 0.32085 0.50899 0.29689 1.13254 0.85916 0.97470 0.86513 1.15870 1.02636 1.18912 0.29978 0.38096 0.36623 1.15941 0.83086 0.83077 0.81715 1.16195 0.89088 0.97576 0.45004 0.05707 0.15714 1.17445 0.81400 0.73327 0.48478 0.83809 0.80266 0.88232 0.01483 -0.02455 0.02442 1.17445 0.81400 0.73320 0.48496 0.83965 0.79990 0.88357 0.01406 -0.02351 0.02502 1.17447 0.81383 0.74068 0.53489 0.86791 0.91632 0.72428 -0.00386 0.09320 -0.05777 1.17431 0.81409 0.72260 0.66100 0.87726 0.86093 0.91962 0.09256 0.14430 0.19993 1.17431 0.81410 0.72247 0.66224 0.87686 0.86411 0.91855 0.09071 0.14881 0.19599 1.17425 0.81424 0.72495 0.69877 0.92510 0.91732 0.86927 0.23197 0.20868 0.15041 1.17427 0.81422 0.72532 0.71160 0.92002 0.89376 0.89010 0.23332 0.20074 0.19455 1.17425 0.81424 0.72490 0.69906 0.92536 0.91508 0.87131 0.23232 0.20696 0.15235 1.17427 0.81422 0.72532 0.71158 0.91959 0.89580 0.88845 0.23234 0.20486 0.19171 1.17467 0.81372 0.80780 0.26069 0.93770 0.70036 0.78425 0.13163 0.19039 0.09909 0.51162 0.26523 0.51197 0.27079 0.51186 0.26997 0.51158 0.26379 0.50801 0.24823 0.51060 0.22558 0.50961 0.27177 0.51159 0.29420 0.51079 0.27331 0.50889 0.25231 0.51188 0.28846 0.51161 0.29363 0.50960 0.27176 0.51066 0.22486 0.50893 0.25243 0.51081 0.27318 0.51190 0.28852 0.47090 0.16225 0.47042 0.13802 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 O O O N 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 -0.482091 -0.407302 -0.252674 -0.331024 0.255711 0.254708 0.196058 -0.466608 -0.468142 -0.714946 -0.757888 -0.715829 -0.758131 0.099701 0.223144 0.217242 0.218165 0.224629 0.243756 0.263818 0.218617 0.194204 0.215898 0.238802 0.199655 0.194760 0.218643 0.264482 0.238638 0.216012 0.199584 0.366845 0.391564 0.00000 5.06269867e-01 3.68144521e-02 1.14326497e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2868 0.0936 2.9059 3.1794 -87.6642 -83.3611 -85.9188 0.0427 4.9756 -0.2572 -2.0162 2.2869 -0.2708 0.0427 4.9756 -0.2572 51.0232 7.5092 4.7566 11.8970 2.5168 32.4837 20.7257 3.2756 -1.8799 -0.2938 -1833.3118 -1133.8542 -642.3883 -2.5436 149.3642 -0.7009 4.4111 -12.8009 5.2996 -500.3006 -359.9156 -315.2582 0.9271 -2.4147 -0.2284 0 -672.031965 8.175E-9 6.446E-6 -1.4989792,1.7002783,-0.2012991,0.0317566,3.6992504,-0.1912024 C01 [X(C10H19N1O3)] 0.5062699 0.0368145 1.143265 @ 0.000009982 0.000002549 0.000028905 -0.000003218 0.000000354 0.000007485 -0.000000459 -0.000004344 0.000006229 0.000010002 0.000000791 -0.000002312 -0.000006200 -0.000003698 -0.000002107 -0.000003067 0.000005091 0.000007955 -0.000003744 -0.000014588 -0.000023079 0.000001379 0.000008822 0.000008464 -0.000000078 0.000007006 0.000002708 0.000005005 -0.000000031 -0.000002415 0.000001205 -0.000000531 -0.000005580 -0.000000343 -0.000003500 -0.000008863 -0.000003220 0.000004475 -0.000002752 0.000000578 -0.000000575 0.000020842 -0.000004160 -0.000001675 -0.000001458 0.000001664 -0.000001982 0.000000518 -0.000001524 -0.000003628 0.000006823 -0.000004342 -0.000000255 0.000004227 -0.000009352 0.000002376 -0.000009085 0.000006028 -0.000002146 -0.000003419 0.000005653 -0.000000012 -0.000008023 0.000006984 -0.000000626 -0.000006195 -0.000000697 0.000001459 -0.000005898 -0.000001561 0.000003152 -0.000009755 -0.000004423 0.000002711 -0.000005497 0.000002710 -0.000000980 -0.000000156 0.000003887 -0.000000022 -0.000003739 0.000006330 -0.000001053 -0.000000034 -0.000004498 0.000001808 -0.000005431 -0.000005063 0.000001226 0.000000421 -0.000007390 0.000002554 -0.000001024 0.000006871 -0.000003050 0.000000216 -0.000004941 -0.000001678 0.000012028 182.11189999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,5,6,7,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)/CRV:7.3,13.1/rA:33OOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s5;s5;s6;s6;s2s3s7;s8;s8;s9;s9;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000103374 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,14,5,6,7,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)/CRV:7.3,13.1/rA:33OOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s5;s5;s6;s6;s2s3s7;s8;s8;s9;s9;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18348.inp" -scrdir="/scratch/" chk=000103374-Freq.chk nprocshared=4 mem=7GB #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 000103374 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000057 0.000017 0.087635 0.014470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.8666486946 178 412 178 55 55 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 33 33 33 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 0 182.11189999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,5,6,7,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)/CRV:7.3,13.1/rA:33OOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s5;s5;s6;s6;s2s3s7;s8;s8;s9;s9;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677149 0.000000 2.678879 2.317846 0.000000 3.627841 4.651767 5.428081 0.000000 3.162598 4.378172 4.902153 1.498713 0.000000 3.157058 4.365827 4.927046 1.498977 2.596139 0.000000 1.471254 2.453266 2.466537 2.969090 2.618728 2.617734 0.000000 2.489531 2.974100 3.491400 2.534822 1.566154 3.019429 1.558614 0.000000 2.481819 2.956489 3.525698 2.534844 3.019148 1.565919 1.556571 2.566747 0.000000 3.123035 5.454871 5.364349 2.519258 1.551383 3.322164 3.302739 2.575548 3.893832 0.000000 4.614397 5.132785 6.006272 2.435747 1.550045 3.841706 3.923067 2.521617 4.309867 2.511561 0.000000 3.117973 5.443381 5.395101 2.520311 3.323921 1.551593 3.303477 3.896299 2.575690 3.326284 4.705613 0.000000 4.607421 5.112607 6.043044 2.435828 3.841425 1.550100 3.921451 4.309420 2.521398 4.704242 4.758953 2.511073 0.000000 2.411265 1.388280 1.256410 4.358540 3.941427 3.947111 1.536614 2.519934 2.528693 4.684373 5.000233 4.692025 5.007861 0.000000 3.416292 2.549209 3.773142 2.879558 2.187387 3.434006 2.169635 1.107437 2.855913 3.499414 2.602317 4.607934 4.428548 2.657514 0.000000 2.661212 3.386646 3.440399 3.477958 2.204894 4.012074 2.178807 1.106609 3.511604 2.702337 2.885898 4.659244 5.377782 2.781111 1.791480 0.000000 2.648181 3.360634 3.498548 3.477626 4.011121 2.204403 2.175763 3.511101 1.106377 4.655483 5.377639 2.701203 2.886354 2.794227 3.858768 4.326593 0.000000 3.409509 2.526040 3.804869 2.880578 3.434365 2.187737 2.167083 2.855479 1.107185 4.606328 4.430170 3.499571 2.602513 2.664623 2.699473 3.858364 1.791262 0.000000 4.419335 4.662634 5.851002 1.031271 2.079621 2.079838 3.489528 2.914167 2.914498 3.363797 2.437235 3.364384 2.436969 4.675872 2.862862 3.910330 3.910602 2.864494 0.000000 2.357401 5.340658 4.858585 2.914986 2.210851 3.208905 2.976070 2.778352 3.614182 1.098909 3.484298 2.854335 4.696713 4.352066 3.842519 2.875982 4.155949 4.514934 3.885719 0.000000 4.016271 6.377043 6.386502 2.667734 2.180195 3.564866 4.208534 3.522698 4.502227 1.103826 2.810243 3.378694 4.741709 5.663644 4.336536 3.762809 5.234819 5.203740 3.476349 1.798652 0.000000 3.605061 5.787301 5.574654 3.460402 2.190641 4.348824 3.838487 2.886214 4.720141 1.106619 2.666028 4.394897 5.742930 5.015492 3.759368 2.588910 5.496453 5.367073 4.174608 1.778867 1.796606 0.000000 4.855159 5.356665 6.053009 3.415182 2.198759 4.726793 4.279550 2.752520 4.988600 2.771859 1.104519 5.488187 5.771613 5.180026 2.857039 2.680786 6.030141 5.135380 3.499068 3.735588 3.225372 2.464060 0.000000 5.313154 6.151273 6.975657 2.685649 2.188614 4.174827 4.769527 3.493307 4.969805 2.725987 1.104643 4.860689 4.938465 5.975552 3.657386 3.864742 5.999763 5.150537 2.686124 3.783008 2.572152 2.937712 1.791986 0.000000 5.110116 4.846442 6.129929 2.683282 2.210719 4.008274 4.132411 2.785275 4.337310 3.496333 1.108427 5.152695 4.660057 5.016468 2.408823 3.314878 5.442612 4.175562 2.254467 4.370957 3.808098 3.718651 1.788707 1.794632 0.000000 3.606577 5.774735 5.631581 3.459689 4.351895 2.190180 3.845706 4.726868 2.890887 4.397283 5.744137 1.106566 2.659683 5.034178 5.371925 5.505738 2.594729 3.761669 4.172190 3.813877 4.461176 5.441837 6.539912 5.923542 6.102454 0.000000 4.007641 6.365613 6.406939 2.664540 3.559214 2.180291 4.205059 4.498239 3.522089 3.369528 4.735774 1.103794 2.814953 5.666272 5.199835 5.230943 3.763018 4.337123 3.474427 3.094479 3.056338 4.451689 5.567512 4.634637 5.258264 1.796597 0.000000 2.351529 5.331935 4.876334 2.922807 3.219149 2.212083 2.976493 3.621459 2.775318 2.864688 4.707343 1.098946 3.483680 4.355129 4.521057 4.165141 2.866872 3.840285 3.892361 2.095201 3.114800 3.818962 5.303302 4.956931 5.308108 1.778371 1.798721 0.000000 5.307130 6.134816 7.008317 2.687472 4.176327 2.188910 4.768763 4.970894 3.493184 4.860917 4.940641 2.724295 1.104621 5.982580 5.150526 6.001454 3.864212 3.658326 2.688133 4.946187 4.642108 5.925740 6.005461 4.870604 4.919579 2.926209 2.576942 3.783527 0.000000 4.844836 5.326785 6.102699 3.415012 4.725953 2.198335 4.275905 4.986802 2.750335 5.486615 5.771034 2.771941 1.104526 5.188386 5.132188 6.029119 2.679628 2.854003 3.498229 5.292447 5.574735 6.536990 6.742704 6.003271 5.676246 2.458852 3.233557 3.731737 1.792075 0.000000 5.104653 4.827941 6.163385 2.681986 4.006710 2.210793 4.131312 4.336081 2.786393 5.150310 4.658504 3.496014 1.108432 5.024075 4.173054 5.441643 3.317510 2.410970 2.252483 5.298131 5.261362 6.100841 5.675749 4.915364 4.303526 3.713995 3.810985 4.371217 1.794666 1.788749 0.000000 0.997847 3.654943 2.049105 4.576948 4.025856 4.057595 2.011138 3.095982 3.136041 3.967063 5.392685 4.010241 5.436047 2.271290 3.912574 3.034361 3.102179 3.944795 5.309530 3.184729 4.909826 4.271237 5.504246 6.164714 5.846793 4.346302 4.937460 3.215163 6.203609 5.563218 5.883468 0.000000 4.373310 0.995492 2.400037 5.646993 5.323612 5.320678 3.315781 3.861412 3.857784 6.344904 6.021425 6.342931 6.015796 1.962661 3.419492 4.102393 4.096780 3.413622 5.640716 6.188487 7.303915 6.598592 6.150908 7.066606 5.706048 6.601208 7.300113 6.185075 7.062359 6.140531 5.701662 4.152477 0.000000 C10H19NO3 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 0 182.11189999999993 AuxInfo=1/0/N:10,11,12,13,8,9,14,5,6,7,4,2,3,1/E:(1,2,3,4)(5,6)(8,9)/CRV:7.3,13.1/rA:33OOO1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s5;s5;s6;s6;s2s3s7;s8;s8;s9;s9;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8793408 0.5487819 0.4727445 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= 7503 NPrTT= 37479 LenC2= 7157 LenP2D= 24302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.75D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.610705034716 -671.664427190695 -0.053722155979 -671.634363886739 0.030063303956 -669.953524322406 1.680839564332 -669.953509833973 0.000014488434 -668.893625337292 1.059884496681 -671.140369487273 -2.246744149981 -670.930981720236 0.209387767037 -672.009244851581 -1.078263131345 -672.012424647073 -0.003179795492 -672.030214806198 -0.017790159125 -672.030979728936 -0.000764922738 -672.031922178322 -0.000942449386 -672.031946870558 -0.000024692236 -672.031951484235 -0.000004613677 -672.031951858156 -0.000000373921 -672.031951921069 -0.000000062913 -672.031951924943 -0.000000003874 -672.031951925756 -0.000000000813 -672.031951925784 -0.000000000028 -672.031951925758 0.000000000026 -672.031951926 21 6.687442924502e+02 -3.631186649974e+03 1.259543756904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783544. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.77D-15 1.00D-09 XBig12= 1.32D+02 3.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.77D-15 1.00D-09 XBig12= 3.69D+01 2.05D+00. 99 vectors produced by pass 2 Test12= 6.77D-15 1.00D-09 XBig12= 7.45D-02 4.63D-02. 99 vectors produced by pass 3 Test12= 6.77D-15 1.00D-09 XBig12= 3.40D-05 6.53D-04. 52 vectors produced by pass 4 Test12= 6.77D-15 1.00D-09 XBig12= 3.06D-09 1.15D-05. 4 vectors produced by pass 5 Test12= 6.77D-15 1.00D-09 XBig12= 5.12D-13 9.27D-08. 2 vectors produced by pass 6 Test12= 6.77D-15 1.00D-09 XBig12= 3.12D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.086 -0.171 119.519 -1.416 0.276 116.815 210.885 -0.640 179.368 -14.050 1.082 213.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093S 2017-07-29T22:56:55.000+02:00 -18.83419 -18.79065 -18.75681 -13.96853 -10.05333 -9.98143 -9.93433 -9.93403 -9.89821 -9.89746 -9.88189 -9.88163 -9.86122 -9.86092 -1.04202 -0.96393 -0.92734 -0.82472 -0.72644 -0.72414 -0.65692 -0.61815 -0.61544 -0.60734 -0.60077 -0.54181 -0.51163 -0.49078 -0.46913 -0.44458 -0.43200 -0.42319 -0.39972 -0.39362 -0.38859 -0.38805 -0.37054 -0.36916 -0.35709 -0.34719 -0.32856 -0.32580 -0.32265 -0.31559 -0.31502 -0.30572 -0.29824 -0.29520 -0.28405 -0.27983 -0.27386 -0.26982 -0.25518 -0.21833 -0.16284 -0.07175 0.01536 0.04934 0.07067 0.10148 0.10293 0.10750 0.11667 0.11952 0.12207 0.13277 0.13447 0.13981 0.14184 0.14870 0.15511 0.15862 0.16072 0.17398 0.17963 0.18348 0.19192 0.19327 0.20131 0.20727 0.22018 0.22291 0.22961 0.23559 0.23607 0.25205 0.25519 0.27105 0.27652 0.28177 0.28778 0.29854 0.32403 0.32418 0.33272 0.34032 0.34639 0.36372 0.37295 0.37326 0.39621 0.40601 0.41555 0.41639 0.42195 0.44087 0.44544 0.46497 0.47137 0.47426 0.49330 0.50419 0.52441 0.52697 0.55681 0.58218 0.60374 0.62303 0.63317 0.66470 0.68356 0.70281 0.73434 0.77039 0.78811 0.81121 0.82233 0.83105 0.85924 0.86220 0.87354 0.89210 0.91178 0.96177 0.97720 0.98529 0.98826 0.99153 1.01712 1.02321 1.05918 1.06616 1.09078 1.09491 1.09815 1.11965 1.12657 1.15059 1.18214 1.19000 1.20629 1.21300 1.25693 1.27346 1.27829 1.31232 1.35305 1.39769 1.43931 1.47350 1.53624 1.59653 1.68485 1.82088 22.39406 22.54382 22.56440 22.58587 22.64759 22.65345 22.65698 22.68185 22.68769 22.71608 31.57011 41.43915 41.50787 41.57788 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 O O O N 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 -0.482112 -0.407299 -0.252678 -0.331001 0.255621 0.254756 0.196126 -0.466553 -0.468222 -0.714941 -0.757859 -0.715840 -0.758150 0.099707 0.223136 0.217225 0.218163 0.224640 0.243754 0.263811 0.218622 0.194207 0.215903 0.238803 0.199660 0.194753 0.218645 0.264484 0.238636 0.216009 0.199587 0.366844 0.391562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.115268 -0.015737 -0.252678 -0.087247 0.255621 0.254756 0.196126 -0.026193 -0.025419 -0.038301 -0.103492 -0.037958 -0.103918 0.099707 0.00000 -5.19266750e-01 1.15644994e-02 -1.13789349e+00 1.34086309e+02 -1.71220605e-01 1.19518746e+02 -1.41649157e+00 2.75792364e-01 1.16815286e+02 -15.0332 -14.1987 -9.9769 -0.0005 0.0004 0.0004 14.8093 103.4298 111.0843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0496 103.4126 111.0691 145.6521 148.7885 166.2848 217.0474 226.4287 236.2766 248.6298 251.6460 292.5296 300.8921 302.5998 309.2476 339.4917 350.4596 368.1134 404.4681 423.9438 451.6489 464.6689 497.2459 516.8121 526.2005 589.7711 596.3067 634.6853 700.3265 764.1946 778.4879 797.1981 868.7384 870.8105 896.5043 915.0453 932.0459 939.7864 963.0233 970.6880 997.0291 997.9079 1012.7210 1034.0670 1075.7027 1078.8878 1139.8334 1191.3303 1193.9911 1200.4366 1216.8631 1241.0706 1260.9990 1271.6397 1298.9874 1313.3531 1333.9369 1365.5371 1367.3051 1376.3165 1382.5325 1390.0141 1431.5893 1441.5042 1445.6460 1458.5006 1464.6264 1468.5081 1469.0536 1476.1957 1479.5245 1493.4977 1508.3368 1620.9960 2966.8257 2967.4912 2982.2292 2985.5743 2987.5854 2990.6770 3047.7056 3051.9966 3061.8549 3063.2100 3076.9832 3080.3857 3088.5241 3089.6242 3126.5854 3135.8353 3402.6410 3445.2285 3514.9336 8.3460 3.2181 4.3013 2.7060 2.6987 1.0988 1.0989 1.7405 2.1814 1.3988 2.2562 1.7118 2.2875 3.3738 1.9503 4.2736 2.4356 1.6145 2.2944 2.2401 2.2665 1.7871 3.2493 2.7185 3.1215 1.2805 2.8283 3.5024 3.9837 3.5655 4.3996 3.7490 1.8613 2.2072 2.3287 2.1226 1.4691 1.4322 2.7263 1.9735 1.4701 1.6309 1.9950 1.9138 2.0513 2.0496 2.7785 2.4717 2.3682 2.5206 2.6190 2.5797 1.5825 1.6294 1.3714 1.8266 1.5532 1.2069 1.4260 1.4278 1.2095 1.2109 1.0846 1.0850 1.0833 1.0683 1.0574 1.0515 1.0740 1.0856 1.0596 1.1191 1.0526 8.8610 1.0376 1.0376 1.0545 1.0500 1.0426 1.0479 1.1028 1.1029 1.0961 1.0964 1.0979 1.0975 1.0996 1.0988 1.0993 1.0966 1.0741 1.0650 1.0642 0.0008 0.0203 0.0313 0.0338 0.0352 0.0179 0.0305 0.0526 0.0718 0.0509 0.0842 0.0863 0.1220 0.1820 0.1099 0.2902 0.1763 0.1289 0.2211 0.2372 0.2724 0.2273 0.4733 0.4278 0.5092 0.2624 0.5925 0.8313 1.1512 1.2268 1.5710 1.4038 0.8276 0.9862 1.1027 1.0471 0.7519 0.7453 1.4897 1.0956 0.8610 0.9569 1.2055 1.2057 1.3985 1.4056 2.1269 2.0669 1.9892 2.1401 2.2849 2.3411 1.4826 1.5524 1.3634 1.8563 1.6284 1.3260 1.5707 1.5935 1.3621 1.3784 1.3096 1.3283 1.3339 1.3389 1.3364 1.3361 1.3656 1.3938 1.3666 1.4707 1.4109 13.7183 5.3810 5.3837 5.5254 5.5142 5.4828 5.5222 6.0354 6.0527 6.0546 6.0612 6.1243 6.1356 6.1800 6.1800 6.3315 6.3532 7.3270 7.4477 7.7464 3.2573 0.6382 4.3733 2.7853 0.2507 0.0215 0.3911 3.8988 1.2651 5.0035 0.8421 0.7615 16.5124 5.5634 28.3668 4.9805 0.2588 41.5695 8.4993 0.1253 0.0716 42.9439 18.0528 5.7940 7.2738 107.0199 87.9589 10.6989 36.5596 9.6256 7.7621 6.5570 2.4095 10.1832 6.9276 1.0065 3.3444 7.8254 19.7217 17.3900 1.5054 38.6752 2.0668 146.9017 9.7408 125.8265 0.4762 49.8315 30.8113 0.1699 54.8509 24.3230 40.8662 45.1421 12.7140 11.2902 16.9826 1.0433 0.9909 73.9993 35.2025 14.9697 8.6029 5.0734 4.5752 0.1144 26.0682 3.6685 0.0652 20.1264 0.2459 0.2861 17.4672 234.3035 14.0233 44.1097 7.1334 40.8320 65.1494 2.9634 8.5755 10.6007 32.6209 62.7142 30.3512 8.6656 27.7362 63.1939 5.5416 10.3249 3.7848 55.7161 34.1164 8 8 8 7 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 0.00 -0.19 0.00 -0.01 -0.36 0.01 0.01 0.54 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 0.03 0.00 -0.03 0.00 -0.08 0.00 -0.03 -0.03 0.03 0.03 -0.03 -0.02 -0.04 -0.02 0.04 -0.06 0.04 0.05 0.04 -0.02 -0.04 0.06 0.04 -0.05 0.00 0.03 0.00 -0.03 -0.01 0.02 -0.05 -0.05 0.04 0.06 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.05 0.00 0.00 -0.08 0.02 -0.04 0.04 0.03 -0.10 -0.04 0.08 -0.08 0.03 0.08 -0.06 0.06 0.05 -0.06 0.06 0.05 0.09 -0.04 -0.07 0.04 0.02 -0.03 0.01 -0.08 -0.02 0.06 0.06 -0.06 0.08 0.03 -0.08 0.05 0.06 -0.05 0.04 0.58 0.00 0.00 -0.17 0.01 0.09 0.01 -0.08 -0.14 0.00 0.05 0.06 0.00 0.12 0.06 0.00 0.13 0.00 0.01 0.01 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