Gaussian 09 GINC-KIMIK2101 CBGUSER 000004357 EM64L-G09RevD.01 14-Apr-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 327.05636999999984 0 1 AuxInfo=1/0/N:10,8,9,6,7,15,16,13,14,17,5,12,11,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1/rA:34IO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s12;s12;s13;s14;s1s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7769.inp" -scrdir="/scratch/" chk=000004357.chk nprocshared=8 mem=21GB #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 000004357 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 34 127 16 14 14 12 12 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 1 126.9004000 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 5 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 11 5 11 29 11 12 30 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 31 16 32 17 33 17 34 2.0775 1.2286 1.446 1.3988 1.015 1.3977 1.4144 1.017 1.5324 1.5324 1.0971 1.5287 1.0967 1.0976 1.5287 1.0976 1.0966 1.5256 1.0963 1.0962 1.5256 1.096 1.0967 1.0971 1.0958 1.3852 1.3854 1.3949 1.0864 1.3949 1.0798 1.3948 1.087 1.3948 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 11 11 11 12 3 3 3 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 3 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 29 29 12 30 30 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 4 4 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 123.08 118.707 118.0375 127.8556 116.6183 115.5261 111.0599 111.0765 107.1988 111.2555 108.0346 108.0321 112.4946 110.3172 108.9495 109.3452 108.715 106.8455 112.4945 108.891 110.5819 108.6611 109.2878 106.7399 111.6618 110.0953 109.3836 109.5699 109.4304 106.565 111.6524 109.5162 109.7216 109.5565 109.5038 106.767 111.7283 109.374 109.6813 109.3633 109.6829 106.8883 123.1149 126.6026 110.2825 119.2913 119.3239 121.3848 119.3052 121.27 119.4248 119.3059 125.1057 115.5885 120.0018 118.799 121.1992 119.9985 118.878 121.1235 119.9911 120.0051 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 11 11 11 29 29 29 5 5 29 29 12 12 30 30 11 11 30 30 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 6 7 18 2 4 2 4 2 3 2 3 13 14 13 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 15 147.8077 -87.8089 30.0025 -37.1074 87.2761 -154.9126 -0.0218 180.0 -175.1378 4.884 0.0202 179.9975 -179.9006 0.0767 -179.9635 0.014 -0.042 179.9355 71.7309 -50.6568 -167.6477 -52.5511 -174.9389 68.0703 -170.9726 66.6396 -50.3513 -71.7132 167.7732 50.793 52.5594 -67.9542 175.0656 170.9824 50.4689 -66.5113 53.7458 -68.1976 175.0236 176.6804 54.737 -62.0417 -67.0103 171.0463 54.2675 -53.7582 -175.2789 67.8366 66.8876 -54.6332 -171.5176 -176.9908 61.4884 -55.396 -54.3289 66.9013 -176.1734 67.9167 -170.8532 -53.9278 -175.5795 -54.3494 62.576 54.332 -66.9043 176.1756 175.8294 54.5931 -62.327 -67.3887 171.375 54.4549 179.9658 -0.0195 -0.0111 -179.9965 -179.9658 0.0369 0.0112 -179.9861 0.0034 -179.9952 179.9891 -0.0096 -0.0035 179.9971 179.994 -0.0053 179.9793 0.004 -0.0221 -179.9974 -179.9792 -0.0039 0.0201 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 9180 NPrTT= 45844 LenC2= 8173 LenP2D= 26617. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.71D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00418 0.00566 0.00622 0.00671 0.01386 0.01521 0.01692 0.01769 0.01909 0.02032 0.02102 0.02155 0.02157 0.02157 0.02178 0.02183 0.02215 0.02226 0.02274 0.03805 0.03917 0.04153 0.04467 0.04532 0.04815 0.04864 0.05003 0.05507 0.05593 0.05722 0.06310 0.06796 0.08018 0.08146 0.08161 0.08175 0.08231 0.08365 0.08789 0.12081 0.12174 0.14117 0.14283 0.15521 0.15587 0.15999 0.16001 0.16008 0.16113 0.16278 0.17366 0.21337 0.21984 0.22408 0.22848 0.23430 0.24021 0.24848 0.25025 0.27548 0.28093 0.28258 0.29112 0.29563 0.29757 0.30296 0.33928 0.33966 0.33996 0.34023 0.34046 0.34076 0.34093 0.34121 0.34141 0.34261 0.34586 0.35134 0.35161 0.35442 0.35841 0.37416 0.39076 0.42526 0.43620 0.44867 0.44998 0.45223 0.46365 0.46602 0.46785 0.47855 0.52534 0.59548 0.87198 RFO step: Lambda=-1.04166863D-07. 1 2 3 0.00124900 0.00000209 0.00000000 0.00000160 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D96 4.07569 2.39839 2.80133 2.62709 1.92925 2.66986 2.68035 1.93140 2.92583 2.93642 2.08878 2.92988 2.09225 2.09319 2.92227 2.09645 2.08798 2.92562 2.10188 2.09147 2.92569 2.09130 2.09729 2.09726 2.09210 2.68799 2.68659 2.66402 2.07461 2.66669 2.06217 2.66772 2.06685 2.66610 2.06694 2.10768 2.05905 2.11424 2.22661 2.04789 2.00862 1.91667 1.95152 1.84985 1.93592 1.91689 1.89074 1.96823 1.91716 1.87785 1.93613 1.89415 1.86640 1.95980 1.88404 1.89953 1.90933 1.94162 1.86631 1.94154 1.92890 1.91162 1.90527 1.92733 1.84697 1.94371 1.91666 1.91163 1.92294 1.90971 1.85716 1.94245 1.90113 1.92371 1.90348 1.92684 1.86428 2.13648 2.16263 1.98403 2.05087 2.15359 2.07873 2.11115 2.09669 2.07534 2.09181 2.08265 2.10872 2.08190 2.09113 2.11015 2.10076 2.07909 2.10333 2.09067 2.09050 2.10201 2.70690 -1.41947 0.63733 -0.50536 1.65146 -2.57493 -0.00124 -3.13353 -3.06991 0.08099 0.03655 -3.11451 -3.09197 0.04016 3.13186 -0.00963 -0.02256 3.11914 1.24395 -0.92538 -2.95104 -0.92198 -3.09130 1.16622 -3.01151 1.10235 -0.92332 -1.21861 2.95854 0.93889 0.92732 -1.17872 3.08482 3.03241 0.92638 -1.09327 0.94427 -1.17516 3.07980 3.10314 0.98370 -1.04452 -1.13448 3.02927 1.00105 -0.95847 -3.09337 1.15630 1.13291 -1.00199 -3.03550 -3.09227 1.05602 -0.97749 -0.95733 1.14192 -3.10123 1.17584 -3.00809 -0.96806 -3.08375 -0.98450 1.05553 0.96848 -1.12938 3.11059 3.09975 1.00189 -1.04133 -1.14741 3.03791 0.99469 -3.14067 0.00002 0.00082 3.14152 3.13935 -0.00364 -0.00214 3.13806 0.00067 3.14157 -3.14004 0.00087 0.00198 -3.14082 -3.13820 0.00219 3.14034 -0.00085 -0.00055 3.14144 3.14152 -0.00047 0.00115 -3.14084 0.00002 0.00009 0.00010 0.00000 0.00001 -0.00004 0.00007 0.00000 -0.00008 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00003 0.00010 0.00015 -0.00016 -0.00001 -0.00016 0.00008 0.00000 -0.00024 -0.00011 -0.00003 -0.00006 -0.00005 -0.00004 -0.00010 -0.00002 -0.00007 -0.00008 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00007 -0.00014 -0.00011 0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 0.00009 -0.00012 0.00011 0.00012 -0.00003 -0.00008 0.00003 -0.00028 0.00001 0.00019 0.00004 0.00000 0.00009 0.00009 0.00002 -0.00002 -0.00008 -0.00011 -0.00003 0.00009 -0.00003 -0.00003 0.00008 -0.00009 -0.00002 0.00000 0.00010 -0.00006 0.00001 -0.00003 -0.00002 0.00012 -0.00002 0.00001 -0.00006 -0.00004 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00004 -0.00003 -0.00008 0.00011 0.00008 -0.00018 0.00010 -0.00006 -0.00007 0.00014 -0.00003 0.00007 -0.00004 0.00002 0.00003 -0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00021 -0.00013 -0.00027 0.00157 0.00165 0.00151 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0.00008 0.00007 0.00009 0.00010 0.00009 0.00005 0.00008 0.00007 0.00007 0.00011 0.00010 0.00016 0.00020 0.00019 -0.00009 -0.00015 -0.00012 -0.00013 -0.00018 -0.00015 -0.00009 -0.00014 -0.00011 0.00000 0.00010 0.00008 0.00018 0.00014 -0.00013 0.00005 -0.00022 -0.00015 0.00006 -0.00025 -0.00004 -0.00011 -0.00018 0.00016 0.00009 0.00018 0.00009 -0.00003 -0.00013 -0.00005 0.00004 0.00001 0.00011 0.00002 0.00013 0.00028 -0.00008 0.00000 -0.00012 0.00014 0.00001 -0.00031 -0.00010 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00006 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00011 -0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00005 -0.00001 0.00016 -0.00015 0.00013 0.00017 -0.00006 -0.00011 -0.00008 -0.00025 0.00017 0.00014 -0.00002 0.00006 0.00005 0.00006 0.00008 -0.00005 -0.00003 -0.00012 -0.00008 0.00016 -0.00008 0.00000 0.00009 -0.00009 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00001 0.00008 -0.00003 0.00001 -0.00007 -0.00001 -0.00002 0.00006 0.00003 -0.00001 0.00000 -0.00007 -0.00013 0.00000 0.00013 0.00006 -0.00019 0.00012 -0.00008 -0.00001 0.00009 -0.00004 0.00017 -0.00013 0.00005 -0.00001 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00005 -0.00001 0.00233 0.00227 0.00230 -0.00019 -0.00035 -0.00257 -0.00272 -0.00195 -0.00179 -0.00204 -0.00188 0.00311 0.00331 0.00320 0.00340 -0.00022 -0.00024 -0.00018 0.00006 0.00005 0.00011 -0.00008 -0.00009 -0.00004 0.00013 0.00007 0.00013 -0.00006 -0.00012 -0.00006 0.00003 -0.00003 0.00003 -0.00009 -0.00003 -0.00009 -0.00001 0.00005 -0.00001 -0.00020 -0.00014 -0.00020 0.00002 -0.00005 -0.00008 0.00018 0.00010 0.00008 0.00012 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00008 0.00002 0.00011 0.00020 0.00014 0.00023 0.00016 0.00010 0.00019 0.00053 0.00078 0.00034 0.00059 -0.00027 -0.00085 -0.00007 -0.00065 -0.00031 -0.00008 -0.00056 -0.00033 -0.00023 -0.00014 0.00036 0.00045 0.00009 0.00001 -0.00015 -0.00022 0.00019 0.00026 0.00009 0.00017 4.07571 2.39852 2.80162 2.62701 1.92925 2.66973 2.68049 1.93141 2.92552 2.93632 2.08880 2.92987 2.09224 2.09319 2.92224 2.09646 2.08792 2.92558 2.10184 2.09144 2.92568 2.09127 2.09727 2.09725 2.09207 2.68788 2.68654 2.66406 2.07458 2.66673 2.06214 2.66774 2.06683 2.66615 2.06692 2.10785 2.05890 2.11436 2.22678 2.04783 2.00851 1.91659 1.95127 1.85002 1.93606 1.91687 1.89080 1.96828 1.91722 1.87793 1.93608 1.89412 1.86629 1.95973 1.88420 1.89945 1.90933 1.94170 1.86622 1.94149 1.92891 1.91165 1.90524 1.92734 1.84700 1.94371 1.91674 1.91160 1.92296 1.90964 1.85716 1.94243 1.90119 1.92374 1.90347 1.92684 1.86421 2.13635 2.16263 1.98416 2.05093 2.15340 2.07885 2.11107 2.09669 2.07543 2.09177 2.08282 2.10859 2.08195 2.09112 2.11011 2.10075 2.07913 2.10330 2.09065 2.09055 2.10198 2.70691 -1.41951 0.63732 -0.50304 1.65372 -2.57263 -0.00143 -3.13388 -3.07248 0.07826 0.03460 -3.11630 -3.09401 0.03828 3.13497 -0.00632 -0.01936 3.12254 1.24372 -0.92561 -2.95122 -0.92192 -3.09125 1.16632 -3.01159 1.10226 -0.92335 -1.21848 2.95861 0.93902 0.92726 -1.17884 3.08476 3.03244 0.92635 -1.09324 0.94419 -1.17519 3.07971 3.10313 0.98375 -1.04453 -1.13468 3.02913 1.00085 -0.95845 -3.09342 1.15623 1.13309 -1.00189 -3.03542 -3.09215 1.05606 -0.97747 -0.95731 1.14195 -3.10122 1.17583 -3.00810 -0.96809 -3.08375 -0.98448 1.05553 0.96857 -1.12935 3.11070 3.09995 1.00203 -1.04110 -1.14725 3.03801 0.99488 -3.14014 0.00080 0.00117 -3.14108 3.13908 -0.00449 -0.00221 3.13741 0.00035 3.14149 -3.14060 0.00054 0.00175 -3.14096 -3.13784 0.00264 3.14043 -0.00084 -0.00070 3.14121 -3.14148 -0.00021 0.00124 -3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.009141 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.616052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 11 5 11 29 11 12 30 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 14 15 31 16 32 17 33 17 34 2.1568 1.2692 1.4824 1.3902 1.0209 1.4128 1.4184 1.0221 1.5483 1.5539 1.1053 1.5504 1.1072 1.1077 1.5464 1.1094 1.1049 1.5482 1.1123 1.1068 1.5482 1.1067 1.1098 1.1098 1.1071 1.4224 1.4217 1.4097 1.0978 1.4112 1.0913 1.4117 1.0937 1.4108 1.0938 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 11 11 11 12 3 3 3 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 3 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 29 29 12 30 30 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 4 4 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 120.7614 117.9749 121.1368 127.5754 117.3355 115.0853 109.8172 111.814 105.9888 110.9201 109.8298 108.3316 112.7713 109.845 107.5928 110.9322 108.527 106.9371 112.2885 107.9476 108.8349 109.3964 111.2465 106.9315 111.242 110.5176 109.5279 109.1637 110.4279 105.8235 111.3663 109.8164 109.5283 110.1766 109.4184 106.4075 111.2941 108.9269 110.2203 109.0614 110.4 106.8152 122.4113 123.9098 113.6766 117.506 123.3915 119.1025 120.9602 120.1316 118.9082 119.8519 119.3273 120.8207 119.2842 119.813 120.9028 120.3647 119.1233 120.5119 119.7867 119.777 120.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 11 11 11 29 29 29 5 5 29 29 12 12 30 30 11 11 30 30 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 14 14 4 4 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 18 6 7 18 2 4 2 4 2 3 2 3 13 14 13 14 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 155.0939 -81.3295 36.5164 -28.9552 94.6214 -147.5328 -0.0711 -179.538 -175.893 4.6401 2.0943 -178.4481 -177.1567 2.301 179.4423 -0.5518 -1.2924 178.7135 71.2729 -53.0201 -169.0824 -52.8255 -177.1185 66.8192 -172.547 63.16 -52.9023 -69.8211 169.5119 53.7946 53.1314 -67.5356 176.747 173.7445 53.0775 -62.6399 54.1028 -67.3317 176.4597 177.7966 56.362 -59.8466 -65.0008 173.5647 57.3561 -54.9164 -177.237 66.2514 64.9109 -57.4098 -173.9214 -177.174 60.5054 -56.0062 -54.8507 65.4273 -177.6874 67.3709 -172.3511 -55.4658 -176.6859 -56.4079 60.4774 55.49 -64.7085 178.2235 177.6027 57.4041 -59.6639 -65.7419 174.0595 56.9915 -179.9472 0.0012 0.0472 -180.0044 179.8716 -0.2086 -0.1224 179.7974 0.0382 179.9988 -179.9108 0.0497 0.1132 -179.9558 -179.8053 0.1256 179.9285 -0.0488 -0.0317 179.991 -180.0042 -0.0269 0.0658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.05636999999984 AuxInfo=1/0/N:10,8,9,6,7,15,16,13,14,17,5,12,11,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1/rA:34IO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s12;s12;s13;s14;s1s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.166203 0.000000 8.481064 2.311692 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6.091134 4.644619 6.969979 8.232333 6.939830 6.006644 8.105945 8.290433 4.822189 3.748941 4.351047 0.000000 3.184679 6.420229 6.918469 4.599867 8.336886 9.285026 8.952413 9.598767 9.263191 10.145816 5.933156 3.451675 2.171807 3.933018 1.093727 3.445212 2.185197 8.479174 9.053227 10.270202 9.959282 8.444100 8.797515 10.448228 9.915575 8.391251 11.084876 10.510026 6.825743 4.619111 2.484239 5.024225 0.000000 3.176369 4.668497 6.528236 4.660433 7.454700 8.820461 7.824975 9.633839 8.718509 9.917832 5.140703 3.437771 3.909757 2.165664 3.442777 1.093777 2.180315 7.125399 8.800312 9.484473 8.528809 6.999530 9.264509 10.633328 9.191899 8.228408 10.551295 10.610852 7.066246 5.490341 5.007554 2.502659 4.353442 0.000000 1.5025847 0.0736043 0.0726186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 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 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= 9180 NPrTT= 45844 LenC2= 8131 LenP2D= 26423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 7.34D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -700.457436633744 -700.420860891217 0.036575742527 -700.722110731653 -0.301249840436 -700.689942590281 0.032168141372 -700.810411776868 -0.120469186587 -700.839073992714 -0.028662215846 -700.839485766441 -0.000411773727 -700.839577459746 -0.000091693305 -700.839581775013 -0.000004315268 -700.839582660895 -0.000000885881 -700.839582807124 -0.000000146229 -700.839582815193 -0.000000008069 -700.839582816191 -0.000000000998 -700.839582816268 -0.000000000076 -700.839582816264 0.000000000004 -700.839582816 15 6.903621769517e+02 -3.873684932364e+03 1.358771773385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450538. IVT= 147563 IEndB= 147563 NGot= 2818572288 MDV= 2595492556 LenX= 2595492556 LenY= 2595450090 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.80493578e+00 -1.49027284e+00 -5.26313897e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 53 8 7 7 6 6 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 0.025109146 0.002611111 0.002085646 0.009091706 0.049896480 -0.000840654 0.014092862 -0.007837446 -0.002054367 0.009901631 -0.010364637 0.001192962 -0.004384432 0.011775671 -0.002736697 -0.001257821 -0.002875219 -0.003179759 -0.003984832 0.003369390 0.006492149 -0.004472909 -0.000559257 -0.002159866 -0.000620118 0.001247647 0.002837268 -0.002796715 -0.003822238 0.003037303 -0.023190377 -0.043366146 -0.000334922 -0.040837115 0.007088399 -0.003264026 0.008262418 -0.014564834 0.000779781 0.020394505 0.025476064 0.001473983 0.004485063 -0.013323369 0.000497946 0.003429982 0.006617392 0.000272697 -0.002573592 -0.000537741 -0.000222534 0.004441362 0.004539113 -0.001963006 0.003959011 0.000567455 -0.006200810 -0.003836217 0.005224252 -0.000421463 -0.004995628 0.005814720 -0.001521398 0.005668994 0.003795645 0.000018962 0.005805444 -0.007919795 0.001046668 -0.003632792 -0.004255978 -0.004602386 -0.001424085 0.001513338 0.006817225 0.005944063 -0.005409361 0.002363356 -0.006017615 0.004920738 -0.001248205 -0.004095212 -0.005711805 0.003522870 -0.004119844 -0.004587718 -0.000438488 -0.000071191 -0.003772697 -0.000569252 -0.003046455 -0.005898508 -0.000209569 -0.012021301 -0.000069242 -0.001029512 0.004071395 -0.003187918 0.000344714 0.002720671 0.003606496 0.000213386 0.049896480 0.010240189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.853625883668 -700.853646209891 -0.000020326224 -700.853646034209 0.000000175683 -700.853646275280 -0.000000241072 -700.853646291914 -0.000000016634 -700.853646294176 -0.000000002262 -700.853646294395 -0.000000000219 -700.853646294433 -0.000000000038 -700.853646294438 -0.000000000005 -700.853646294 9 6.893165822715e+02 -3.845375022741e+03 1.345277910151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450538. IVT= 147563 IEndB= 147563 NGot= 2818572288 MDV= 2595492556 LenX= 2595492556 LenY= 2595450090 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= 21115 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733246 -14.046231 -14.027393 -10.033380 -9.963215 -9.947937 -9.941415 -9.920629 -9.918822 -9.915646 -9.905648 -9.904784 -9.904748 -9.898128 -9.895207 -9.891403 -0.964003 -0.871420 -0.846845 -0.782914 -0.751106 -0.698915 -0.686663 -0.676486 -0.671605 -0.628838 -0.584965 -0.568428 -0.558180 -0.551327 -0.534830 -0.511769 -0.503518 -0.485987 -0.436498 -0.425453 -0.416252 -0.409767 -0.407991 -0.398228 -0.393079 -0.385969 -0.384109 -0.357015 -0.351389 -0.339776 -0.338918 -0.336450 -0.334432 -0.315688 -0.311792 -0.309776 -0.289023 -0.284648 -0.271951 -0.267649 -0.234788 -0.234173 -0.230784 -0.219402 -0.213627 -0.188287 -0.061506 -0.046104 -0.043650 0.010323 0.020023 0.043037 0.051935 0.055152 0.065195 0.085781 0.092937 0.099187 0.099568 0.102051 0.107041 0.114503 0.119971 0.134306 0.144204 0.153732 0.160176 0.163449 0.170069 0.171577 0.175466 0.178652 0.186431 0.190907 0.200146 0.203238 0.206666 0.211501 0.218300 0.221565 0.227724 0.237191 0.263599 0.266707 0.273811 0.285381 0.288160 0.292471 0.296197 0.299708 0.312476 0.314069 0.328225 0.330381 0.335654 0.346169 0.349467 0.357410 0.362778 0.368954 0.370847 0.386472 0.387219 0.394457 0.403978 0.407473 0.424400 0.428372 0.431121 0.432075 0.443710 0.447031 0.459414 0.467835 0.477887 0.481941 0.487213 0.496159 0.509698 0.523932 0.559290 0.587663 0.603512 0.615592 0.623620 0.626770 0.642600 0.667932 0.669026 0.681628 0.713583 0.761474 0.767925 0.781440 0.792211 0.810412 0.841237 0.849731 0.880840 0.898159 0.911020 0.924107 0.944913 0.946466 0.956709 0.970599 0.979544 1.014172 1.029633 1.043376 1.051670 1.078483 1.089928 1.099509 1.103285 1.111796 1.130839 1.148482 1.168284 1.179153 1.194307 1.215309 1.254430 1.282572 1.296044 1.351982 1.363989 1.415868 1.440235 1.455086 1.531290 1.734149 12.873319 22.281909 22.396639 22.463482 22.529754 22.561419 22.588426 22.598775 22.621697 22.653109 22.661763 22.675913 22.682202 22.766636 31.474187 31.525748 41.563520 29.117575 22.045087 22.045595 15.959883 15.957351 15.957769 15.959944 15.955396 15.954884 15.955048 15.958608 15.954383 15.957359 15.958583 15.958471 15.957383 2.319613 2.180941 1.908083 1.520786 1.405685 1.489057 1.606628 1.398368 1.441820 0.985768 1.544004 1.450613 1.382112 1.420531 1.532192 1.523346 1.319800 1.311646 0.977040 1.227455 1.289520 1.436951 1.114151 1.110015 1.325175 1.168639 1.229975 2.136732 1.179650 1.274083 1.219391 1.161191 1.298061 1.373238 1.169164 1.125559 1.279308 1.117508 1.369294 1.341231 1.127137 1.023287 0.578147 2.055963 2.161541 1.394577 1.250517 1.402176 1.619595 2.161850 1.275315 0.276134 0.258477 0.319313 1.261452 1.294875 1.179469 1.339355 1.646434 1.071227 1.111239 1.394363 1.165381 1.662569 1.142968 1.358521 1.451576 1.280635 1.377754 1.424588 1.333406 1.492376 1.473194 1.541718 1.424442 1.258062 1.172510 1.057580 1.194134 1.456018 1.241144 1.475894 1.291052 1.219683 1.545788 1.424966 1.455572 1.402478 1.427372 1.581603 1.502553 1.491127 1.602765 1.430864 1.594875 1.834252 1.639896 1.423639 1.510116 1.531830 2.231909 1.923483 1.791006 1.843867 1.663520 2.248051 2.306331 1.708444 2.388156 2.080499 2.268741 2.173157 2.257965 2.100479 1.816949 2.626032 2.164950 2.004383 2.821831 2.396248 1.969536 2.040966 2.274133 2.578773 2.253986 2.463879 2.670992 2.049659 2.380415 1.806735 1.795981 2.085109 1.269100 2.645147 2.631084 3.059963 2.560801 2.659940 2.935889 2.334664 2.618648 2.857216 2.874389 2.915347 2.801856 2.928642 3.027539 3.064489 2.938294 2.983320 2.727966 2.713564 2.277832 2.621694 2.638845 2.732275 2.702488 2.690516 2.742725 2.630544 2.638910 2.699957 2.810248 2.621130 2.756864 2.821779 3.104632 3.044201 3.446195 3.164875 3.713427 5.035673 2.833332 57.399597 57.394797 57.421108 57.381686 57.407296 57.413001 57.412429 57.386898 57.365312 57.384589 57.386180 57.395291 57.381766 80.071955 80.072622 105.845334 6.893165822716D+02 PT2633.800S 2017-04-15T00:05:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 I O N N C C 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 0.104792 -0.259937 -0.454120 -0.507276 -0.044768 -0.449849 -0.422794 -0.421650 -0.425348 -0.385344 0.275149 0.507693 -0.452283 -0.326448 -0.124597 -0.152421 -0.419649 0.261425 0.220077 0.207544 0.199817 0.239159 0.180946 0.216350 0.212830 0.201021 0.203178 0.206122 0.275681 0.284650 0.233100 0.318815 0.248197 0.249939 0.00000 -9.94794 -9.94141 -9.92063 -9.91882 -9.91565 -9.90565 -9.90478 -9.90475 -9.89813 -9.89521 -9.89140 -0.96400 -0.87142 -0.84684 -0.78291 -0.75111 -0.69892 -0.68666 -0.67649 -0.67161 -0.62884 -0.58496 -0.56843 -0.55818 -0.55133 -0.53483 -0.51177 -0.50352 -0.48599 -0.43650 -0.42545 -0.41625 -0.40977 -0.40799 -0.39823 -0.39308 -0.38597 -0.38411 -0.35702 -0.35139 -0.33978 -0.33892 -0.33645 -0.33443 -0.31569 -0.31179 -0.30978 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03546 0.95796 0.71692 1.06328 1.05317 0.31831 0.83875 0.85216 0.00868 0.04122 0.03267 1.13249 0.85922 0.96941 0.86098 1.29534 1.01655 1.07720 0.44237 0.22913 0.41390 1.15912 0.83118 0.81750 0.72756 0.95075 0.96510 1.20223 0.13961 0.14548 0.51323 1.15909 0.83120 0.81691 0.74673 0.96334 0.97247 1.19513 0.16088 0.16125 0.49100 1.17438 0.81413 0.73121 0.58835 0.79591 0.87844 0.90562 0.00968 0.07606 0.04997 1.17428 0.81421 0.72099 0.65299 0.88895 0.88049 0.89244 0.13852 0.12839 0.16371 1.17430 0.81421 0.72354 0.63486 0.91734 0.88210 0.85944 0.19440 0.13869 0.08223 1.17431 0.81427 0.72282 0.62274 0.89921 0.87715 0.87430 0.19073 0.14367 0.08895 1.17430 0.81428 0.72245 0.62504 0.88036 0.88054 0.89410 0.12953 0.12756 0.15439 1.17431 0.81428 0.72314 0.62239 0.88309 0.90574 0.86340 0.14291 0.16734 0.08052 1.17447 0.81441 0.79165 0.12210 0.85368 0.85798 0.78585 0.10864 0.05499 0.15486 1.17440 0.81412 0.76677 0.30500 0.81199 0.95337 0.80236 -0.09420 -0.20788 0.19063 1.17434 0.81412 0.74741 0.54342 0.91024 0.91266 0.80558 0.12181 0.14414 0.26852 1.17435 0.81408 0.75342 0.54701 0.92369 0.93061 0.77121 0.04435 0.13716 0.23062 1.17441 0.81411 0.75763 0.50765 0.91593 0.92452 0.76931 -0.02216 0.07840 0.21458 1.17441 0.81406 0.75707 0.53037 0.91058 0.93531 0.76221 -0.08319 0.11901 0.22315 1.17453 0.81405 0.74434 0.67157 0.76610 0.93150 0.82748 0.07760 0.08210 0.28404 0.51408 0.22879 0.51345 0.26973 0.51233 0.28265 0.51282 0.29204 0.51263 0.24179 0.51575 0.31034 0.51444 0.27369 0.51465 0.27804 0.51357 0.29011 0.51314 0.29100 0.51519 0.28170 0.49838 0.21831 0.49977 0.21274 0.51517 0.26367 0.50333 0.18117 0.51394 0.24008 0.51355 0.24075 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 I O N N C C 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 0.081414 -0.296592 -0.451761 -0.497995 -0.023761 -0.454980 -0.421096 -0.408149 -0.402552 -0.377118 0.281368 0.483433 -0.442241 -0.326507 -0.134388 -0.142965 -0.373308 0.257132 0.216824 0.205019 0.195139 0.245588 0.173906 0.211873 0.207312 0.196318 0.195869 0.203106 0.283306 0.287485 0.221155 0.315497 0.245976 0.245698 0.00000 -1.97839109e+00 -1.55489652e+00 -2.26662215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0286 -3.9522 -0.5761 6.4217 -120.8340 -110.9664 -120.3746 -0.1375 0.7335 2.2271 -3.4423 6.4252 -2.9829 -0.1375 0.7335 2.2271 -379.0359 -19.5015 -29.7709 -71.7845 4.0364 -15.0391 -105.8266 1.7016 -10.6207 2.3695 -12644.5098 -691.3737 -512.9426 -107.5294 -129.7478 -96.5295 -15.4343 -199.7884 -22.3225 -2138.8981 -2255.0425 -211.1797 4.6771 -59.0894 -26.8976 0 -700.8536463 5.449E-9 3.91E-5 -2.5592823,4.7769992,-2.2177169,-0.1022521,0.5453401,1.6557761 C01 [X(C13H17I1N2O1)] -1.9783911 -1.5548965 -0.2266622 @ 0.000016166 -0.000002942 0.000009508 -0.000000237 0.000093012 0.000007873 0.000084310 -0.000019614 0.000018538 -0.000091524 0.000075991 0.000052426 -0.000149444 0.000019874 -0.000024957 0.000087296 0.000055320 0.000045214 0.000039817 -0.000011989 -0.000011031 -0.000007195 -0.000019825 -0.000012563 -0.000008792 0.000002081 -0.000001559 0.000008820 -0.000014201 -0.000016242 0.000025555 -0.000158790 -0.000016347 0.000156973 -0.000058726 -0.000031821 -0.000064691 -0.000004901 -0.000022877 -0.000110032 -0.000020017 0.000045516 0.000012340 0.000012718 0.000008460 -0.000001330 0.000036406 0.000003731 0.000041947 -0.000009021 0.000006774 -0.000012864 0.000010532 -0.000006162 -0.000006023 0.000007941 -0.000001648 -0.000004582 -0.000003675 -0.000009836 -0.000003996 0.000008115 0.000019074 -0.000014163 -0.000005674 -0.000015060 -0.000003172 0.000009639 -0.000007337 0.000003493 0.000005671 -0.000005305 0.000001936 -0.000014752 -0.000005320 -0.000004972 -0.000008181 -0.000005117 -0.000002615 -0.000006949 0.000004321 -0.000003922 0.000004283 -0.000008735 -0.000016388 -0.000003702 -0.000012188 -0.000005559 -0.000002666 0.000011065 0.000001047 0.000015163 -0.000020251 0.000029778 0.000011493 -0.000010240 -0.000000510 0.000003226 -0.000000789 0.000002531 -0.000005839 0.000012885 327.05636999999984 AuxInfo=1/0/N:10,8,9,6,7,15,16,13,14,17,5,12,11,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1/rA:34IO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s12;s12;s13;s14;s1s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000004357 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17IN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.05636999999984 0 1 AuxInfo=1/0/N:10,8,9,6,7,15,16,13,14,17,5,12,11,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1/rA:34IO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s12;s12;s13;s14;s1s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10073.inp" -scrdir="/scratch/" chk=000004357-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 000004357 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 34 127 16 14 14 12 12 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 1 126.9004000 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 5 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000415 0.000111 0.088867 0.029539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.354930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.9268795902 205 471 205 62 62 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 0 327.05636999999984 AuxInfo=1/0/N:10,8,9,6,7,15,16,13,14,17,5,12,11,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1/rA:34IO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s12;s12;s13;s14;s1s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.332817 0.000000 8.675077 2.331275 0.000000 6.405541 2.368035 2.346524 0.000000 9.880683 2.835888 1.482403 3.737437 0.000000 11.094334 4.276464 2.480105 4.777381 1.548282 0.000000 10.341005 3.364518 2.514759 4.485652 1.553887 2.555355 0.000000 11.683636 5.244655 3.120247 5.287644 2.580548 1.550424 2.991693 0.000000 10.957012 4.519556 3.134590 5.011184 2.574612 2.984837 1.546398 2.556298 0.000000 12.075933 5.541146 3.727479 5.845370 3.008644 2.557333 2.555938 1.548169 1.548208 0.000000 7.393204 1.269171 1.390194 1.412826 2.497646 3.754267 3.265923 4.503071 4.090979 4.970234 0.000000 4.988785 2.986920 3.713369 1.418378 5.020724 6.148794 5.656345 6.701044 6.237875 7.192609 2.540055 0.000000 4.436725 4.390149 4.750058 2.428713 6.165306 7.135953 6.823902 7.508718 7.198418 8.065260 3.781000 1.422423 0.000000 4.444691 2.892385 4.429894 2.500511 5.492771 6.795301 5.993266 7.533158 6.804724 7.903240 3.063119 1.421685 2.451857 0.000000 3.109590 5.385391 6.079505 3.733764 7.451198 8.488352 8.049846 8.904083 8.472784 9.416320 4.995316 2.464511 1.409739 2.839318 0.000000 3.108761 4.248289 5.828543 3.773139 6.902012 8.201651 7.355951 8.922178 8.137919 9.275425 4.470868 2.451481 2.815993 1.411151 2.449743 0.000000 2.156762 5.319662 6.525492 4.248921 7.760768 8.950942 8.273881 9.528752 8.881722 9.952418 5.265154 2.832037 2.434575 2.448394 1.411697 1.410839 0.000000 9.739388 2.504895 2.078933 3.952675 1.105336 2.186328 2.171805 3.527029 3.510464 3.979552 2.599100 5.077682 6.334316 5.313478 7.529945 6.691196 7.675460 0.000000 10.945581 4.465037 2.677890 4.712038 2.187893 1.107170 3.515102 2.203675 3.993420 3.523952 3.853208 6.053932 6.954187 6.768202 8.299532 8.141957 8.817636 2.544359 0.000000 11.923527 4.851243 3.412157 5.716112 2.158894 1.107671 2.821078 2.173048 3.384248 2.823506 4.566673 7.042888 8.110040 7.550813 9.432774 8.954661 9.801141 2.443422 1.779691 0.000000 11.197886 4.038745 3.442423 5.466925 2.169729 2.834522 1.109391 3.401588 2.182104 2.835347 4.161022 6.601383 7.827099 6.809444 9.025214 8.156091 9.162538 2.432511 3.838636 2.648433 0.000000 9.590225 2.818760 2.710383 4.173004 2.178068 3.503362 1.104913 3.993808 2.202393 3.522734 2.977656 5.150866 6.378114 5.304038 7.499157 6.606354 7.589859 2.507115 4.340496 3.819502 1.779198 0.000000 11.072707 5.174162 2.877891 4.729026 2.902787 2.202225 3.434260 1.112266 2.854235 2.182774 4.219294 6.130133 6.776424 7.117923 8.182182 8.464162 8.929051 3.919611 2.533203 3.101111 4.108653 4.261127 0.000000 12.631386 6.240447 4.105891 6.229897 3.528071 2.185382 3.990228 1.106758 3.518132 2.194955 5.494679 7.648230 8.392529 8.521127 9.797981 9.906207 10.476153 4.348604 2.537177 2.484501 4.218498 5.036512 1.770134 0.000000 11.467631 5.190408 4.127309 5.827700 3.527924 3.989238 2.185493 3.516337 1.106666 2.191706 4.918105 6.948665 7.913662 7.405542 9.121057 8.680995 9.457511 4.335764 5.040078 4.209707 2.499885 2.545635 3.858166 4.360293 0.000000 10.238370 4.363615 2.864463 4.374058 2.869445 3.403151 2.184144 2.843096 1.109839 2.184311 3.720669 5.566286 6.390458 6.270925 7.663621 7.560568 8.173244 3.876018 4.236466 4.072292 3.096917 2.514409 2.691730 3.856103 1.774914 0.000000 12.876904 6.037129 4.439102 6.669209 3.404603 2.833543 2.829214 2.177879 2.179665 1.109822 5.647330 8.005456 8.970424 8.599295 10.308134 9.984809 10.758548 4.178493 3.845095 2.647782 2.656792 3.844393 3.091928 2.497485 2.502055 3.094642 0.000000 12.594980 6.415681 4.514149 6.445993 4.019160 3.518571 3.517879 2.192551 2.194884 1.107093 5.740939 7.772361 8.511065 8.580458 9.859601 9.917011 10.491102 5.037456 4.369232 3.832528 3.843768 4.370020 2.493369 2.542052 2.535732 2.508625 1.779954 0.000000 8.913162 3.245128 1.020916 2.522163 2.158615 2.611034 3.090106 2.804559 3.242229 3.584816 2.107765 3.936931 4.713532 4.910504 6.107199 6.256232 6.759246 2.948268 2.688587 3.685714 4.056462 3.427352 2.228295 3.722611 4.285413 2.760208 4.458114 4.182550 0.000000 6.864553 3.248577 2.467978 1.022054 3.949869 4.716329 4.764593 4.995340 5.026706 5.671772 2.089696 2.070170 2.531146 3.376596 3.938450 4.521604 4.741646 4.365086 4.571615 5.751079 5.794358 4.634571 4.263606 5.861689 5.905500 4.279528 6.588330 6.148317 2.211260 0.000000 5.273623 4.914096 4.746383 2.646639 6.221458 7.001378 6.934142 7.196890 7.117331 7.832335 4.057839 2.190053 1.097838 3.450464 2.165390 3.913781 3.424656 6.539434 6.769948 8.040485 7.981035 6.630712 6.351012 8.007587 7.882015 6.237326 8.802099 8.173967 4.475026 2.299383 0.000000 5.288976 2.166134 4.144926 2.746682 4.963823 6.357281 5.388952 7.229048 6.381138 7.521339 2.764186 2.175267 3.438983 1.091253 3.930544 2.181778 3.441293 4.638120 6.412327 6.993546 6.091133 4.644619 6.969979 8.232333 6.939830 6.006643 8.105945 8.290433 4.822188 3.748941 4.351047 0.000000 3.184679 6.420230 6.918469 4.599868 8.336887 9.285026 8.952414 9.598767 9.263191 10.145816 5.933156 3.451675 2.171807 3.933019 1.093728 3.445212 2.185197 8.479175 9.053228 10.270203 9.959283 8.444101 8.797515 10.448228 9.915575 8.391251 11.084876 10.510026 6.825744 4.619111 2.484240 5.024225 0.000000 3.176369 4.668497 6.528236 4.660433 7.454700 8.820461 7.824974 9.633838 8.718508 9.917832 5.140702 3.437771 3.909756 2.165663 3.442776 1.093777 2.180315 7.125398 8.800312 9.484473 8.528808 6.999530 9.264508 10.633328 9.191899 8.228407 10.551294 10.610852 7.066245 5.490340 5.007554 2.502659 4.353442 0.000000 C13H17IN2O 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 0 327.05636999999984 AuxInfo=1/0/N:10,8,9,6,7,15,16,13,14,17,5,12,11,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.1/rA:34IO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s2s3s4;s4;s12;s12;s13;s14;s1s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5025846 0.0736043 0.0726186 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= 9180 NPrTT= 45844 LenC2= 8131 LenP2D= 26423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 7.34D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -700.491492999538 -700.375450984568 0.116042014970 -700.711188214830 -0.335737230261 -700.710975144571 0.000213070258 -700.793406185442 -0.082431040870 -700.852521020033 -0.059114834591 -700.853020638346 -0.000499618313 -700.853362943618 -0.000342305272 -700.853395834234 -0.000032890616 -700.853398731851 -0.000002897617 -700.853398976031 -0.000000244180 -700.853399012592 -0.000000036561 -700.853399014108 -0.000000001515 -700.853399014252 -0.000000000144 -700.853399014251 0.000000000000 -700.853399014 15 6.893175906109e+02 -3.845376092272e+03 1.345278223056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450468. IVT= 147493 IEndB= 147493 NGot= 939524096 MDV= 716444434 LenX= 716444434 LenY= 716401968 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523547 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227313234. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.87D-15 1.00D-09 XBig12= 4.94D+02 1.44D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.87D-15 1.00D-09 XBig12= 8.33D+01 2.15D+00. 102 vectors produced by pass 2 Test12= 8.87D-15 1.00D-09 XBig12= 5.68D-01 2.38D-01. 102 vectors produced by pass 3 Test12= 8.87D-15 1.00D-09 XBig12= 6.89D-04 3.48D-03. 65 vectors produced by pass 4 Test12= 8.87D-15 1.00D-09 XBig12= 9.09D-08 3.12D-05. 7 vectors produced by pass 5 Test12= 8.87D-15 1.00D-09 XBig12= 1.14D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 8.87D-15 1.00D-09 XBig12= 2.41D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.788 4.862 152.038 -8.664 3.318 100.513 458.993 10.498 312.718 -21.918 14.165 152.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2184.900S 2017-04-15T00:14:26.000+02:00 -18.73324 -14.04623 -14.02739 -10.03338 -9.96320 -9.94793 -9.94141 -9.92062 -9.91882 -9.91564 -9.90563 -9.90477 -9.90474 -9.89811 -9.89519 -9.89138 -0.96400 -0.87142 -0.84684 -0.78291 -0.75109 -0.69892 -0.68666 -0.67648 -0.67161 -0.62884 -0.58496 -0.56843 -0.55818 -0.55132 -0.53483 -0.51177 -0.50351 -0.48598 -0.43648 -0.42545 -0.41625 -0.40976 -0.40798 -0.39822 -0.39308 -0.38596 -0.38411 -0.35701 -0.35139 -0.33978 -0.33891 -0.33645 -0.33443 -0.31569 -0.31179 -0.30978 -0.28902 -0.28465 -0.27195 -0.26765 -0.23478 -0.23417 -0.23077 -0.21940 -0.21362 -0.18829 -0.06151 -0.04610 -0.04365 0.01033 0.02002 0.04304 0.05197 0.05513 0.06520 0.08581 0.09294 0.09920 0.09957 0.10207 0.10705 0.11453 0.11998 0.13430 0.14423 0.15374 0.16018 0.16346 0.17008 0.17158 0.17548 0.17865 0.18643 0.19092 0.20016 0.20325 0.20667 0.21153 0.21832 0.22158 0.22773 0.23721 0.26363 0.26676 0.27384 0.28540 0.28818 0.29248 0.29623 0.29974 0.31250 0.31407 0.32824 0.33039 0.33571 0.34620 0.34954 0.35746 0.36276 0.36903 0.37088 0.38649 0.38728 0.39451 0.40402 0.40748 0.42443 0.42841 0.43113 0.43211 0.44370 0.44703 0.45943 0.46784 0.47790 0.48196 0.48722 0.49617 0.50970 0.52392 0.55929 0.58767 0.60354 0.61558 0.62365 0.62677 0.64261 0.66796 0.66904 0.68166 0.71363 0.76148 0.76800 0.78149 0.79224 0.81041 0.84124 0.84975 0.88083 0.89818 0.91106 0.92410 0.94491 0.94648 0.95673 0.97060 0.97955 1.01424 1.02966 1.04337 1.05170 1.07853 1.08993 1.09951 1.10331 1.11181 1.13086 1.14849 1.16830 1.17917 1.19431 1.21536 1.25445 1.28258 1.29609 1.35200 1.36398 1.41588 1.44024 1.45507 1.53126 1.73413 12.87331 22.28192 22.39664 22.46350 22.52976 22.56143 22.58844 22.59880 22.62170 22.65313 22.66178 22.67594 22.68222 22.76665 31.47419 31.52575 41.56353 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 I O N N C C 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 0.081360 -0.296697 -0.451868 -0.498158 -0.023482 -0.455217 -0.420661 -0.407801 -0.402576 -0.376919 0.281501 0.483902 -0.442186 -0.326806 -0.134439 -0.143076 -0.373206 0.257149 0.216823 0.204975 0.194922 0.245473 0.173760 0.211790 0.207260 0.196218 0.195764 0.203080 0.283292 0.287512 0.221172 0.315441 0.245991 0.245709 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 15 16 17 I O N N C C C C C C C C C C C C C 0.081360 -0.296697 -0.168576 -0.210647 0.233667 -0.033419 0.019734 -0.022251 0.000902 0.021924 0.281501 0.483902 -0.221014 -0.011365 0.111552 0.102633 -0.373206 0.00000 2.01494879e+00 1.52094587e+00 9.92084510e-02 3.11788104e+02 4.86201825e+00 1.52037963e+02 -8.66352609e+00 3.31793231e+00 1.00513166e+02 -22.4685 -6.7558 -3.7224 -0.0007 -0.0004 -0.0002 9.4181 25.1292 45.9169 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 8.6774 23.8173 45.7494 53.6440 72.2458 100.4637 123.5832 161.9884 178.9439 202.5703 255.6769 267.1086 291.0437 337.8126 348.4706 358.5238 385.5561 407.5798 414.1407 461.9564 477.6119 507.9867 579.5984 608.8948 618.7259 636.1126 700.7913 707.1796 737.8469 768.0161 795.6109 811.0567 815.1606 843.0010 847.3050 860.3763 873.5315 918.3434 937.2892 964.4980 982.7191 983.9735 1007.2078 1029.6442 1046.0192 1054.2681 1061.3267 1085.8402 1112.5315 1116.4778 1147.7106 1155.6750 1188.3868 1203.2366 1240.5975 1256.6190 1264.5524 1275.1287 1292.7328 1300.9261 1322.8979 1328.2410 1331.5174 1346.1786 1351.2305 1356.4724 1368.9971 1395.8604 1451.8990 1457.5142 1458.2148 1462.1797 1470.3666 1472.5832 1483.2442 1497.1849 1583.9278 1603.0114 1639.6601 2943.0980 2966.2678 2968.2741 2978.2829 2983.0463 3026.4551 3029.0820 3032.5589 3038.0303 3044.3507 3056.8830 3111.8283 3162.3443 3167.4336 3192.9133 3526.3283 3546.5080 4.8233 3.8876 4.5954 4.6479 7.2657 5.0011 4.7862 5.4169 4.3136 2.4001 4.4006 3.1298 2.9861 2.2813 1.6058 5.7918 2.3810 2.9771 2.8406 2.2231 2.4987 2.6266 1.2287 4.4462 5.2622 3.5029 3.6897 7.8907 5.8952 1.5156 3.4357 1.4396 2.8780 2.1013 1.3915 2.3723 2.3973 1.4106 1.3568 2.8053 5.5352 1.3201 2.9608 2.5730 1.4983 2.0450 2.0892 1.7102 1.0515 1.3632 2.1273 1.9395 1.1092 1.6940 1.3562 1.2770 1.6787 1.4826 1.4271 1.6904 1.5159 1.3773 1.4100 1.6201 1.6238 2.2323 1.4669 4.5530 1.1811 1.2943 1.1956 1.1005 1.1267 1.8879 1.2941 2.3954 5.8012 5.9613 4.3471 1.0683 1.0662 1.0607 1.0636 1.0622 1.0902 1.0916 1.0933 1.1002 1.1017 1.0991 1.0901 1.0908 1.0946 1.0952 1.0763 1.0769 0.0002 0.0013 0.0057 0.0079 0.0223 0.0297 0.0431 0.0837 0.0814 0.0580 0.1695 0.1316 0.1490 0.1534 0.1149 0.4386 0.2085 0.2914 0.2871 0.2795 0.3358 0.3993 0.2432 0.9712 1.1869 0.8351 1.0676 2.3250 1.8909 0.5267 1.2813 0.5579 1.1268 0.8798 0.5886 1.0347 1.0778 0.7009 0.7023 1.5376 3.1495 0.7530 1.7697 1.6072 0.9659 1.3392 1.3865 1.1880 0.7668 1.0011 1.6510 1.5262 0.9229 1.4450 1.2298 1.1881 1.5816 1.4203 1.4051 1.6855 1.5631 1.4316 1.4729 1.7298 1.7467 2.4200 1.6197 5.2268 1.4669 1.6200 1.4979 1.3862 1.4351 2.4120 1.6774 3.1635 8.5751 9.0254 6.8858 5.4521 5.5270 5.5060 5.5587 5.5692 5.8833 5.9012 5.9237 5.9828 6.0158 6.0510 6.2192 6.4272 6.4700 6.5785 7.8854 7.9805 0.0795 1.0302 0.2684 1.6631 9.6184 2.1664 1.9973 1.2167 0.8517 0.5798 2.2924 16.4197 3.3754 5.6681 8.2197 7.1201 7.0875 0.0125 0.4224 3.0277 0.6045 70.4340 118.0486 2.9065 2.9555 6.0415 4.8994 8.3708 11.1226 0.8476 5.2171 45.0838 4.7202 2.1190 51.1980 10.1109 6.5093 11.4965 1.0094 12.1689 42.2649 3.0691 11.9817 1.5773 3.7760 4.8097 7.5192 1.9901 1.1237 12.1833 13.4595 4.2897 14.4056 226.8675 64.2873 24.9483 65.7323 10.6045 6.8288 25.6722 5.5544 4.4559 1.2966 15.1304 25.4934 85.1552 31.2089 11.6302 149.6873 221.6441 143.2614 16.8624 56.3719 2.0575 1.8844 885.9797 43.4459 36.3485 167.1082 38.3485 28.7994 39.4653 19.9317 32.3084 62.1743 75.6046 27.4514 33.4353 77.9565 52.6787 20.4267 6.9664 4.3402 13.2675 4.7382 34.5962 53 8 7 7 6 6 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 0.02 -0.01 0.06 0.02 0.01 -0.08 0.01 0.02 -0.10 0.00 0.02 -0.18 0.02 0.02 -0.05 0.06 0.05 0.08 -0.08 -0.03 -0.04 -0.02 0.01 0.17 -0.17 -0.07 0.05 -0.12 -0.04 0.17 0.01 0.01 -0.12 0.01 0.01 -0.13 0.00 0.02 -0.21 0.02 0.00 -0.01 0.00 0.01 -0.16 0.02 0.00 0.04 0.02 0.00 -0.03 0.07 0.05 -0.10 0.14 0.08 0.07 0.09 0.06 0.12 -0.06 -0.02 -0.01 -0.11 -0.06 -0.13 -0.04 0.00 0.14 0.02 0.03 0.25 -0.24 -0.10 0.05 -0.20 -0.08 0.01 -0.10 -0.02 0.22 -0.19 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