Gaussian 09 GINC-KIMIK2035 CBGUSER 000253395 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,16.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s1s2s4;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6577.inp" -scrdir="/scratch/" chk=000253395.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253395 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 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 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 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 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 11 30 11 4 26 27 5 6 11 7 10 17 8 18 19 9 20 21 9 22 23 24 25 12 13 14 28 15 29 16 31 16 32 33 1.3775 0.9951 1.2067 1.4841 1.0193 1.0154 1.5607 1.5552 1.5423 1.5405 1.5138 1.1265 1.5324 1.1061 1.1094 1.5331 1.1078 1.1064 1.5343 1.107 1.1078 1.1078 1.1066 1.4051 1.4019 1.3966 1.0896 1.3982 1.0892 1.3986 1.088 1.3978 1.0883 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 26 3 3 3 5 5 6 4 4 4 7 7 10 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 26 27 27 5 6 11 6 11 11 7 10 17 10 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 2 4 4 14 28 28 15 29 29 16 31 31 16 32 32 15 33 33 112.2683 111.7673 110.8911 108.3269 110.9204 113.5246 106.1059 109.4799 110.675 105.974 110.5647 112.9566 105.7399 111.6575 107.4363 108.1285 111.6288 110.3092 109.3077 110.0708 109.511 105.8431 111.0734 109.1595 110.5518 110.0712 110.3416 105.4908 111.6628 110.2621 109.3929 109.9152 109.8011 105.6284 111.6147 109.8161 109.8197 109.7638 109.8673 105.794 118.6563 122.1317 119.2082 119.462 111.2629 129.1338 120.4064 119.7809 119.8083 120.2628 120.0127 119.7084 120.1233 119.8987 119.9779 120.2849 119.7439 119.9703 119.7103 120.1328 120.156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 30 30 26 26 26 27 27 27 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 4 4 4 10 10 10 17 17 17 4 4 7 7 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 13 13 5 5 12 12 10 10 28 28 10 10 29 29 12 12 31 31 13 13 32 32 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 4 5 6 11 5 6 11 7 10 17 7 10 17 7 10 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 12 13 12 13 12 13 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 14 28 14 28 15 29 15 29 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -4.3187 179.6127 -166.4456 69.7896 -46.1935 72.5694 -51.1954 -167.1785 -68.917 57.0271 175.0911 57.132 -176.924 -58.8599 173.5866 -60.4693 57.5947 68.4358 -54.2745 -170.2579 -56.1102 -178.8205 65.1961 -175.5034 61.7862 -54.1971 -157.4192 26.9947 -37.0078 147.4061 81.5974 -93.9887 -57.4672 -179.0165 65.3746 175.8634 54.314 -61.2948 57.4635 -64.0859 -179.6948 105.9309 -74.784 -128.7133 50.5718 -10.7276 168.5575 55.0789 -67.4226 176.8309 177.9254 55.4239 -60.3226 -66.1093 171.3892 55.6427 55.7865 -66.1776 177.8845 176.8011 54.837 -61.1009 -67.1764 170.8595 54.9216 -54.4795 67.5147 -176.5501 68.2204 -169.7854 -53.8502 -175.9956 -54.0014 61.9338 178.6477 -2.112 -0.6587 178.5816 -178.7225 2.7448 0.5588 -177.9739 0.2127 -179.9332 -179.0274 0.8267 -0.014 -179.6626 178.5232 -1.1254 0.3378 179.9951 -179.5162 0.1411 -0.4374 179.9053 179.2104 -0.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8515 NPrTT= 43165 LenC2= 8026 LenP2D= 27110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.59D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00330 0.00486 0.00539 0.00615 0.00694 0.01550 0.01809 0.01983 0.02048 0.02085 0.02103 0.02109 0.02113 0.02116 0.02118 0.02126 0.02148 0.02450 0.03750 0.04012 0.04259 0.04464 0.04652 0.04764 0.04966 0.05217 0.05322 0.05438 0.05939 0.06165 0.06707 0.07940 0.07988 0.08017 0.08142 0.08166 0.08843 0.09571 0.11967 0.12771 0.14735 0.15663 0.15696 0.15996 0.16000 0.16013 0.16038 0.16137 0.16228 0.16904 0.16986 0.20365 0.21977 0.22011 0.22984 0.23606 0.24595 0.25277 0.25438 0.26799 0.27460 0.28221 0.28665 0.28989 0.29390 0.30937 0.32666 0.32771 0.32841 0.32844 0.32870 0.32956 0.32965 0.33010 0.34112 0.34824 0.34975 0.35033 0.35088 0.35220 0.35399 0.41570 0.41919 0.44810 0.45053 0.45332 0.45818 0.45958 0.47180 0.48453 0.49728 0.90394 RFO step: Lambda=-2.08320717D-08. 1 2 0.00091605 0.00000055 0.00000044 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D97 D98 2.65945 1.88217 2.36168 2.77836 1.94177 1.94092 2.99641 2.95539 2.93305 2.93093 2.89270 2.09246 2.91703 2.09610 2.08936 2.91872 2.09202 2.08895 2.91898 2.09025 2.09275 2.09829 2.09173 2.68434 2.68635 2.66902 2.07241 2.67030 2.07034 2.67155 2.07141 2.67158 2.07150 2.07077 1.90013 1.96024 1.96168 1.92177 1.92476 1.91048 1.93157 1.91178 1.91064 1.87388 1.91655 1.96063 1.83859 1.97555 1.88394 1.88148 1.95815 1.90030 1.89070 1.92659 1.91612 1.86949 1.95042 1.89692 1.90958 1.92942 1.89616 1.87998 1.93246 1.91138 1.90518 1.90708 1.92915 1.87773 1.93190 1.91359 1.91743 1.91139 1.92253 1.86583 2.09081 2.13166 2.06071 2.11470 1.96864 2.19955 2.11526 2.07601 2.09190 2.10968 2.08895 2.08446 2.09657 2.09182 2.09479 2.10113 2.08889 2.09316 2.08297 2.10025 2.09995 -0.00522 -3.12234 -1.11594 3.06277 1.00081 2.98863 0.88416 -1.17780 -1.13372 1.08121 3.12489 0.96997 -3.09828 -1.05460 3.02030 -1.04795 0.99573 1.13539 -1.00241 -3.02982 -0.97697 -3.11477 1.14101 -3.05019 1.09519 -0.93222 -3.08521 0.08228 -0.96014 2.20735 1.11383 -2.00187 -1.00373 -3.13768 1.09700 3.07293 0.93898 -1.10953 0.99200 -1.14195 3.09273 1.69059 -1.44999 -2.40967 0.73294 -0.32733 2.81528 0.98655 -1.11754 3.11408 3.10937 1.00528 -1.04629 -1.11677 3.06232 1.01075 1.01063 -1.09991 3.13766 3.12585 1.01531 -1.03031 -1.09793 3.07472 1.02910 -0.98282 1.12902 -3.10686 1.12382 -3.04752 -1.00021 -3.09623 -0.98438 1.06293 -3.13402 0.01272 0.00660 -3.12985 3.13218 -0.02400 -0.00842 3.11859 0.00037 -3.13771 3.13677 -0.00131 0.00330 3.14051 -3.12374 0.01346 -0.00566 -3.14068 3.13242 -0.00260 0.00384 3.13887 -3.13335 0.00167 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00002 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00008 0.00004 0.00004 -0.00026 0.00009 0.00008 0.00004 0.00010 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00017 -0.00012 -0.00016 -0.00004 -0.00008 0.00006 0.00008 0.00013 -0.00016 0.00012 0.00000 0.00002 -0.00002 -0.00005 -0.00007 -0.00006 -0.00001 -0.00005 0.00002 0.00005 0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00007 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00003 -0.00005 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00027 0.00184 0.00181 0.00202 0.00229 0.00226 0.00247 -0.00008 -0.00001 -0.00008 -0.00014 -0.00008 -0.00015 -0.00021 -0.00014 -0.00022 0.00004 0.00006 0.00004 0.00008 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0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00024 0.00159 0.00165 0.00183 0.00199 0.00206 0.00223 0.00002 0.00022 0.00006 -0.00010 0.00010 -0.00006 -0.00029 -0.00009 -0.00025 -0.00006 -0.00004 -0.00002 0.00001 0.00003 0.00005 0.00002 0.00004 0.00006 0.00044 0.00062 0.00062 0.00080 0.00056 0.00074 0.00013 0.00011 0.00010 -0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00142 -0.00133 -0.00122 -0.00113 -0.00122 -0.00113 0.00009 0.00015 0.00012 0.00007 0.00014 0.00010 0.00008 0.00015 0.00011 -0.00009 -0.00009 -0.00007 -0.00008 -0.00008 -0.00006 -0.00014 -0.00014 -0.00012 -0.00005 -0.00005 -0.00005 -0.00015 -0.00015 -0.00016 -0.00008 -0.00007 -0.00008 0.00004 -0.00012 -0.00005 -0.00020 -0.00003 -0.00020 0.00006 -0.00011 0.00001 -0.00005 0.00017 0.00011 -0.00005 -0.00006 0.00013 0.00012 0.00000 -0.00002 0.00006 0.00004 0.00001 0.00004 0.00002 0.00005 2.65947 1.88216 2.36167 2.77835 1.94178 1.94095 2.99628 2.95537 2.93317 2.93092 2.89273 2.09245 2.91703 2.09611 2.08937 2.91873 2.09202 2.08894 2.91898 2.09023 2.09275 2.09829 2.09174 2.68434 2.68637 2.66902 2.07240 2.67031 2.07034 2.67155 2.07141 2.67158 2.07150 2.07077 1.90015 1.96017 1.96159 1.92156 1.92474 1.91039 1.93178 1.91179 1.91072 1.87367 1.91665 1.96062 1.83846 1.97565 1.88392 1.88142 1.95814 1.90030 1.89069 1.92658 1.91617 1.86948 1.95043 1.89693 1.90964 1.92943 1.89609 1.87996 1.93245 1.91130 1.90519 1.90708 1.92917 1.87778 1.93188 1.91360 1.91743 1.91139 1.92256 1.86582 2.09075 2.13174 2.06069 2.11470 1.96861 2.19958 2.11527 2.07598 2.09192 2.10969 2.08899 2.08440 2.09658 2.09181 2.09479 2.10113 2.08888 2.09317 2.08296 2.10025 2.09995 -0.00515 -3.12210 -1.11435 3.06442 1.00264 2.99063 0.88621 -1.17557 -1.13370 1.08143 3.12495 0.96987 -3.09818 -1.05466 3.02001 -1.04804 0.99547 1.13533 -1.00245 -3.02984 -0.97696 -3.11474 1.14106 -3.05017 1.09523 -0.93216 -3.08477 0.08290 -0.95952 2.20815 1.11438 -2.00113 -1.00360 -3.13757 1.09710 3.07292 0.93895 -1.10957 0.99202 -1.14195 3.09271 1.68917 -1.45132 -2.41089 0.73181 -0.32855 2.81415 0.98664 -1.11739 3.11419 3.10945 1.00542 -1.04618 -1.11669 3.06247 1.01087 1.01054 -1.10000 3.13758 3.12577 1.01523 -1.03037 -1.09806 3.07458 1.02898 -0.98287 1.12898 -3.10691 1.12367 -3.04767 -1.00037 -3.09630 -0.98445 1.06285 -3.13398 0.01260 0.00655 -3.13005 3.13215 -0.02420 -0.00836 3.11848 0.00039 -3.13775 3.13695 -0.00119 0.00326 3.14045 -3.12361 0.01358 -0.00565 -3.14070 3.13248 -0.00257 0.00385 3.13891 -3.13333 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003773 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.312489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 11 30 11 4 26 27 5 6 11 7 10 17 8 18 19 9 20 21 9 22 23 24 25 12 13 14 28 15 29 16 31 16 32 33 1.4073 0.996 1.2497 1.4702 1.0275 1.0271 1.5856 1.5639 1.5521 1.551 1.5308 1.1073 1.5436 1.1092 1.1056 1.5445 1.107 1.1054 1.5447 1.1061 1.1074 1.1104 1.1069 1.4205 1.4216 1.4124 1.0967 1.4131 1.0956 1.4137 1.0961 1.4137 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 26 3 3 3 5 5 6 4 4 4 7 7 10 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 26 27 27 5 6 11 6 11 11 7 10 17 10 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 13 13 2 4 4 14 28 28 15 29 29 16 31 31 16 32 32 15 33 33 108.8696 112.3136 112.3958 110.1091 110.2806 109.4623 110.6706 109.537 109.4714 107.3653 109.8102 112.3358 105.3433 113.1904 107.9416 107.8007 112.1936 108.8789 108.3294 110.3855 109.7857 107.1137 111.7506 108.6858 109.4107 110.5478 108.6418 107.7151 110.7217 109.5138 109.1587 109.2678 110.5321 107.5858 110.6897 109.6407 109.8609 109.5147 110.1528 106.9044 119.7945 122.1352 118.0702 121.1632 112.7949 126.0251 121.1956 118.9465 119.8572 120.8759 119.6879 119.431 120.1249 119.8522 120.0227 120.3859 119.6844 119.9292 119.3454 120.3353 120.3182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 30 30 26 26 26 27 27 27 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 3 3 5 5 6 6 4 4 4 10 10 10 17 17 17 4 4 7 7 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 13 13 5 5 12 12 10 10 28 28 10 10 29 29 12 12 31 31 13 13 32 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 4 5 6 11 5 6 11 7 10 17 7 10 17 7 10 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 12 13 12 13 12 13 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 14 28 14 28 15 29 15 29 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -0.2993 -178.8969 -63.9387 175.4838 57.3421 171.236 50.6585 -67.4832 -64.9576 61.9489 179.0429 55.5752 -177.5183 -60.4244 173.0504 -60.0431 57.0509 65.0532 -57.4337 -173.5956 -55.9761 -178.463 65.3751 -174.7633 62.7499 -53.4121 -176.7696 4.7141 -55.0118 126.4719 63.8176 -114.6987 -57.5096 -179.7759 62.8535 176.0656 53.7994 -63.5713 56.8373 -65.429 177.2003 96.8635 -83.0784 -138.0638 41.9944 -18.7543 161.3038 56.5253 -64.0302 178.4235 178.154 57.5985 -59.9478 -63.9862 175.4582 57.9119 57.905 -63.0201 179.7746 179.0979 58.1727 -59.0325 -62.9066 176.1682 58.963 -56.3117 64.6882 -178.0097 64.3901 -174.61 -57.308 -177.4006 -56.4007 60.9013 -179.5661 0.7287 0.3781 -179.327 179.4606 -1.375 -0.4823 178.6822 0.0214 -179.7774 179.7239 -0.0749 0.1892 179.9379 -178.9774 0.7713 -0.3241 -179.9476 179.4744 -0.1491 0.2202 179.8438 -179.5279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,16.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s1s2s4;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233570 0.000000 3.616746 2.811587 0.000000 2.411844 2.486746 1.484077 0.000000 2.740317 3.669059 2.508497 1.560746 0.000000 3.069625 3.281690 2.542394 1.555238 2.544329 0.000000 4.192638 4.974538 3.080538 2.549124 1.540465 2.966758 0.000000 4.404186 4.702113 3.132588 2.554172 2.971389 1.532373 2.537207 0.000000 4.602707 5.407574 3.697572 2.983752 2.534126 2.537327 1.533103 1.534295 0.000000 3.180375 3.952998 2.991612 2.563327 1.513823 3.911839 2.527048 4.403728 3.881455 0.000000 1.377508 1.206713 2.418878 1.542264 2.552300 2.473364 3.911763 3.861762 4.358832 3.051101 0.000000 3.101606 4.312755 4.169706 3.518231 2.511155 4.790545 3.657105 5.471195 4.888236 1.405064 3.474233 0.000000 4.361976 4.565257 3.050433 3.287207 2.552357 4.699807 3.049204 4.995626 4.524279 1.401913 3.908398 2.421158 0.000000 4.245327 5.178571 5.112396 4.727737 3.803679 6.102286 4.810043 6.769878 6.157563 2.431228 4.559147 1.396554 2.796115 0.000000 5.235400 5.388924 4.249372 4.558136 3.830845 6.031475 4.366949 6.392738 5.874085 2.428168 4.896593 2.792294 1.398193 2.418236 0.000000 5.193119 5.665552 5.149590 5.157422 4.322788 6.634170 5.100344 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7.125845 7.989796 5.480671 6.874202 2.503971 5.012843 4.983898 0.000000 6.659856 5.953602 4.934257 5.432814 4.758126 6.872817 5.078857 7.094816 6.594800 3.454130 5.864622 3.911609 2.175446 3.435615 1.096192 2.178694 5.565881 7.479462 7.441190 5.008017 4.633758 6.839388 8.198339 7.189224 7.035490 4.097202 5.744848 5.008254 2.494293 7.128267 4.344891 0.000000 6.546415 6.150228 6.218288 6.257206 5.483957 7.769455 6.277389 8.336444 7.775062 3.953484 6.140215 3.443643 3.446459 2.182713 2.182546 1.095805 5.904189 8.409128 8.045480 6.086576 6.231398 8.358989 9.410598 8.065763 8.417190 5.376918 7.029693 4.348391 4.344416 6.740766 2.515618 2.513829 0.000000 0.8032711 0.4233827 0.3453478 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= 191 191 191 191 191 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 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= 8515 NPrTT= 43165 LenC2= 8010 LenP2D= 27017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.05D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.492313254229 -709.532307535530 -0.039994281301 -709.767487350147 -0.235179814617 -709.703562286763 0.063925063384 -709.849030647003 -0.145468360240 -709.854224358190 -0.005193711187 -709.854529509709 -0.000305151519 -709.854656987953 -0.000127478245 -709.854659465187 -0.000002477233 -709.854864601795 -0.000205136609 -709.854865047872 -0.000000446076 -709.854865006239 0.000000041633 -709.854865071035 -0.000000064796 -709.854865078145 -0.000000007109 -709.854865078732 -0.000000000588 -709.854865078767 -0.000000000035 -709.854865078775 -0.000000000008 -709.854865079 17 7.069081033706e+02 -3.952286415521e+03 1.386913072264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.65337521e-01 4.18119023e-01 -4.58743190e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 0.003390491 0.000728418 -0.028335770 -0.002096195 -0.039780821 0.057609665 -0.003877578 -0.000357408 -0.005086477 0.005950613 -0.010110424 0.007924858 -0.000735430 -0.002025938 -0.010826911 -0.007907759 -0.005089056 -0.004995848 0.000966079 0.004340254 -0.002386618 -0.007969630 0.002450690 -0.000872519 -0.003240988 0.008442846 -0.002094368 -0.010332206 -0.002950446 -0.007140865 -0.000357055 0.037783878 -0.036071448 -0.000562579 -0.002131480 -0.004265609 -0.002137239 0.005197948 0.006516493 0.006446381 -0.005149309 -0.006072931 0.002461762 0.004489964 0.007490437 0.010069904 -0.001303015 0.000996015 0.002084438 0.004640197 0.011061903 0.001359756 -0.000925904 0.002553547 0.000895400 0.001782062 -0.000670280 0.000152361 -0.001307797 0.000341134 -0.000888609 0.000407582 0.001528918 0.000793280 0.001023549 0.002185575 0.000065720 -0.000585581 0.000604275 0.000726905 -0.002136674 -0.000568213 -0.000622940 0.000761536 0.000336466 0.001575845 -0.010629780 0.004392531 -0.002125993 0.011628415 0.001660674 -0.002603573 -0.000500199 -0.003075132 -0.001115736 0.001011046 0.001422115 -0.002263708 0.001172081 0.004627720 0.003424477 -0.002803042 -0.003728063 0.002508868 0.002355614 0.004179360 0.005964940 -0.000429208 0.000759368 0.057609665 0.010184654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.869936100860 -709.870116773554 -0.000180672693 -709.870115848496 0.000000925058 -709.870117802692 -0.000001954197 -709.870201171661 -0.000083368969 -709.870201460985 -0.000000289324 -709.870201366539 0.000000094447 -709.870201647794 -0.000000281255 -709.870201664964 -0.000000017170 -709.870201665655 -0.000000000692 -709.870201665792 -0.000000000136 -709.870201665800 -0.000000000008 -709.870201666 12 7.062712707253e+02 -3.930265767677e+03 1.376258553922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.810981 -18.767046 -13.975306 -10.029913 -9.956512 -9.911493 -9.908978 -9.904350 -9.904276 -9.903649 -9.900719 -9.900601 -9.899743 -9.888032 -9.887535 -9.885231 -1.015697 -0.935505 -0.822976 -0.774260 -0.736687 -0.698127 -0.674209 -0.668862 -0.648138 -0.590333 -0.562682 -0.542824 -0.531985 -0.519440 -0.491517 -0.463237 -0.447470 -0.445722 -0.419730 -0.410684 -0.402963 -0.396332 -0.389245 -0.388474 -0.373226 -0.367251 -0.361539 -0.345027 -0.340653 -0.333148 -0.320160 -0.314001 -0.307764 -0.303618 -0.291565 -0.277247 -0.273165 -0.272795 -0.261474 -0.230268 -0.223713 -0.217199 -0.188776 -0.052708 -0.036524 -0.035479 0.032855 0.070568 0.086917 0.093026 0.104512 0.110674 0.114442 0.122739 0.127068 0.132395 0.136470 0.137489 0.145718 0.156017 0.162321 0.164383 0.170255 0.171802 0.187316 0.190219 0.195852 0.197213 0.205715 0.208958 0.215525 0.229343 0.232592 0.240167 0.253815 0.266496 0.270621 0.277399 0.281278 0.295491 0.300233 0.307126 0.317912 0.328438 0.336055 0.346106 0.350557 0.359238 0.364240 0.374598 0.377799 0.396860 0.398901 0.403861 0.414950 0.419317 0.426155 0.436391 0.442844 0.445547 0.458379 0.470826 0.478732 0.485385 0.497778 0.507047 0.516972 0.526693 0.554418 0.562252 0.565014 0.574014 0.598588 0.602323 0.623638 0.633460 0.639211 0.657270 0.692464 0.703635 0.723676 0.731748 0.759698 0.766585 0.791774 0.816939 0.831672 0.843782 0.865738 0.880814 0.905212 0.909994 0.927627 0.939650 0.959848 0.979639 0.987457 1.000539 1.013752 1.035507 1.048954 1.090342 1.106133 1.115902 1.121368 1.134833 1.153851 1.170624 1.179102 1.198807 1.211370 1.235884 1.289804 1.303316 1.367609 1.387000 1.429954 1.473917 1.513909 1.539063 1.633138 1.737500 22.331845 22.439326 22.542682 22.561315 22.571510 22.614972 22.629883 22.673534 22.678841 22.691733 22.694134 22.726398 22.788435 31.531549 41.471423 41.545056 29.116016 29.116854 22.048007 15.955704 15.959587 15.954877 15.956794 15.955682 15.955407 15.956298 15.954332 15.954409 15.956873 15.958076 15.957990 15.957069 2.506552 2.852188 1.673903 1.505082 1.465169 1.469619 1.544531 1.594219 1.574116 1.712438 1.408656 1.456680 1.645962 1.453833 1.278420 1.106299 1.320406 1.202755 1.688337 1.895925 1.345267 1.269290 1.354039 1.442724 1.159669 1.190478 1.526111 1.515561 1.434300 1.432966 1.458778 1.118503 1.324822 1.281867 1.399943 1.528562 2.060149 1.317230 1.433464 2.262237 1.172260 1.297326 1.741023 2.276504 1.436130 1.422367 1.527945 1.347628 1.164357 1.544346 1.119207 1.161915 1.191442 1.256572 1.379905 1.656768 1.249280 1.188637 1.589282 1.077647 1.340980 1.346342 1.725538 1.436630 1.547203 1.409146 1.529074 1.462889 1.332544 1.302750 1.358155 1.390115 1.106806 1.228956 1.303345 1.538417 1.682437 1.418937 1.438518 1.524683 1.564887 1.739237 1.517549 1.577230 1.685930 1.816285 1.637864 1.738535 1.707104 1.844003 1.570745 1.660490 1.770139 1.966414 1.953977 2.047019 1.921016 1.891366 2.313715 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85936 0.95168 0.89371 1.25895 1.08061 1.10466 0.51060 0.30332 0.33810 1.13254 0.85914 0.97706 0.85091 1.01731 1.18352 1.17474 0.35768 0.32241 0.34342 1.15931 0.83104 0.82741 0.83670 0.97086 1.20803 0.89825 0.18354 0.54360 0.16978 1.17443 0.81390 0.72970 0.54962 0.89025 0.83697 0.81196 0.04329 -0.01827 -0.06373 1.17431 0.81395 0.71838 0.66538 0.85653 0.86914 0.89979 0.01166 0.07491 0.17503 1.17430 0.81414 0.72311 0.65384 0.83811 0.89165 0.92760 0.08918 0.12185 0.26427 1.17428 0.81418 0.72131 0.64901 0.87360 0.85933 0.92997 0.09420 0.12528 0.18465 1.17428 0.81424 0.72272 0.62739 0.89749 0.84952 0.91208 0.15378 0.06182 0.16304 1.17430 0.81423 0.72235 0.63107 0.85893 0.90465 0.89138 0.07260 0.17630 0.16616 1.17441 0.81388 0.75187 0.43265 0.89836 0.82886 0.85130 -0.12050 -0.00298 -0.09277 1.17475 0.81366 0.81111 0.27295 0.71071 0.91894 0.77147 0.18513 0.14660 0.10388 1.17439 0.81401 0.75243 0.56145 0.91695 0.82939 0.86643 0.07519 0.21242 0.23753 1.17437 0.81400 0.74986 0.55916 0.91954 0.84034 0.85811 0.06459 0.21915 0.20890 1.17442 0.81412 0.75489 0.52584 0.91653 0.82992 0.85747 0.04104 0.19260 0.12119 1.17441 0.81411 0.75388 0.53519 0.91434 0.82863 0.86174 0.02523 0.16644 0.17560 1.17442 0.81416 0.75481 0.53824 0.93067 0.82301 0.84953 0.14443 0.13208 0.08278 0.51436 0.25185 0.51408 0.27673 0.51226 0.25283 0.51358 0.27994 0.51281 0.27164 0.51190 0.26789 0.51429 0.29213 0.51380 0.29399 0.51502 0.28029 0.49865 0.19967 0.50110 0.22641 0.51596 0.23939 0.51598 0.23482 0.47271 0.14726 0.51642 0.26014 0.51646 0.25932 0.51601 0.25614 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 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 -0.433372 -0.218723 -0.628529 0.231875 -0.259074 -0.498048 -0.425805 -0.376364 -0.411969 0.464919 0.090812 -0.440170 -0.408012 -0.228015 -0.249562 -0.244135 0.233792 0.209186 0.234906 0.206478 0.215549 0.220209 0.193580 0.192209 0.204688 0.301677 0.272489 0.244653 0.249203 0.380031 0.223445 0.224226 0.227851 0.00000 -2.07991012e-01 1.95500907e-02 -3.96700852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5287 0.0497 -1.0083 1.1396 -87.7930 -95.6676 -93.6884 -0.1809 0.7538 8.1282 4.5900 -3.2846 -1.3054 -0.1809 0.7538 8.1282 47.9546 -29.0592 5.2098 5.6674 -15.1754 9.0746 11.1532 -8.4109 -26.3010 12.9448 -2684.3286 -1176.7002 -548.0640 42.4999 -6.1229 64.7130 107.1671 -29.2221 13.1526 -691.5289 -561.2903 -298.2071 27.0802 8.1540 28.3655 0 -709.8702017 8.456E-9 8.595E-6 3.4125504,-2.4420005,-0.9705498,-0.1344614,0.5604312,6.0431407 C01 [X(C13H17N1O2)] -0.207991 0.0195501 -0.3967009 @ 0.000008689 -0.000001575 -0.000001384 0.000006761 -0.000004929 -0.000004610 -0.000013325 0.000030797 -0.000031025 0.000026244 0.000012185 0.000016160 0.000001065 0.000010116 0.000014546 0.000017170 0.000004124 0.000000589 -0.000000873 -0.000013865 -0.000002450 -0.000005512 0.000004460 -0.000001301 -0.000003217 -0.000002585 0.000001279 -0.000014674 -0.000003837 -0.000008638 -0.000007719 -0.000026007 -0.000010711 -0.000006058 0.000006203 -0.000001633 0.000002620 -0.000000967 0.000010239 0.000006170 0.000003441 0.000001736 0.000002588 0.000002659 0.000003485 0.000001668 0.000004929 0.000006592 -0.000001555 -0.000009267 0.000004874 -0.000006269 -0.000008619 -0.000000235 0.000006096 -0.000007189 0.000001185 0.000000819 0.000002378 -0.000001853 -0.000003568 0.000002376 -0.000005646 0.000001067 -0.000004188 -0.000007286 -0.000002268 -0.000004901 -0.000005471 -0.000000438 -0.000001306 -0.000001520 -0.000001298 -0.000000494 -0.000006287 -0.000021917 -0.000002801 0.000001610 0.000007900 -0.000008455 0.000005302 -0.000001119 -0.000006266 0.000009447 -0.000000241 0.000007847 -0.000000163 0.000003367 0.000004664 -0.000000088 0.000002798 0.000002049 0.000005676 -0.000003656 0.000004913 0.000002259 -0.000001312 0.000004110 0.000005325 202.1445999999999 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,16.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s1s2s4;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000253395 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,16.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s1s2s4;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7548.inp" -scrdir="/scratch/" chk=000253395-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 000253395 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 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 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 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 0 0 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 (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| 0.000352 0.000073 0.028822 0.010218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.974010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.8656783829 194 452 194 59 59 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,16.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s1s2s4;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315750 0.000000 3.739583 2.831396 0.000000 2.466197 2.500512 1.470243 0.000000 2.930725 3.602899 2.508379 1.585633 0.000000 2.962602 3.477694 2.477843 1.563926 2.572677 0.000000 4.327897 4.940030 3.032582 2.566457 1.550980 2.968045 0.000000 4.353990 4.864321 3.040761 2.579235 3.008903 1.543627 2.541125 0.000000 4.618676 5.487434 3.636271 3.010594 2.562515 2.540882 1.544520 1.544658 0.000000 3.497942 3.735621 3.039147 2.588875 1.530752 3.947790 2.572659 4.452684 3.936632 0.000000 1.407321 1.249747 2.486298 1.552102 2.562026 2.510745 3.926773 3.907363 4.386530 3.047086 0.000000 3.383690 3.915338 4.161147 3.487658 2.553801 4.803255 3.778113 5.541343 5.009689 1.420492 3.345009 0.000000 4.758767 4.441527 3.213497 3.394678 2.584375 4.789732 3.054026 5.057361 4.556482 1.421557 4.023952 2.437008 0.000000 4.567051 4.726358 5.131280 4.716638 3.862344 6.128445 4.948268 6.851935 6.297140 2.467989 4.452119 1.412383 2.821359 0.000000 5.661303 5.168493 4.394306 4.646230 3.881024 6.116530 4.418548 6.465387 5.941966 2.465617 4.980825 2.815442 1.413062 2.440538 0.000000 5.588442 5.298203 5.232344 5.198535 4.388173 6.694715 5.214348 7.252489 6.697966 2.857679 5.166142 2.449016 2.452827 1.413721 1.413740 0.000000 2.500647 3.885786 3.419160 2.160893 1.107284 2.743493 2.165567 3.312592 2.754587 2.146068 2.706034 2.607855 3.443484 4.011212 4.598160 4.831280 0.000000 3.357329 3.396494 2.697776 2.190617 3.533813 1.109206 3.974559 2.192251 3.507753 4.765713 2.750555 5.581383 5.506586 6.840351 6.777896 7.367078 3.756491 0.000000 2.541992 3.759470 3.417897 2.180793 2.826728 1.105639 3.374144 2.181896 2.815072 4.223313 2.661304 4.818267 5.299205 6.200726 6.580861 6.971186 2.540362 1.781726 0.000000 4.945725 5.753026 4.024432 3.524554 2.175150 3.978572 1.107048 3.507534 2.193486 2.762046 4.726103 3.785344 3.167171 4.830677 4.362079 5.075970 2.517664 5.027149 4.209450 0.000000 4.963419 5.088468 2.700792 2.814921 2.183364 3.349575 1.105423 2.788865 2.167721 2.849060 4.268884 4.227004 2.822107 5.229371 4.173636 5.214407 3.081530 4.174443 4.029729 1.786688 0.000000 5.005299 5.035584 2.736681 2.851483 3.419497 2.178748 2.811139 1.106112 2.176477 4.668068 4.272615 5.905428 4.975109 7.110398 6.356732 7.308642 4.005884 2.508766 3.092557 3.819581 2.604184 0.000000 4.961937 5.626806 4.034403 3.529701 4.007339 2.175141 3.507345 1.107434 2.193697 5.495709 4.681639 6.508182 6.155726 7.855006 7.564523 8.321885 4.121291 2.519105 2.494972 4.358866 3.807112 1.786082 0.000000 4.424006 5.740049 4.372409 3.419742 2.830968 2.819218 2.184342 2.182834 1.110368 4.226974 4.538857 5.045942 5.095317 6.388167 6.427057 6.989088 2.565844 3.832457 2.640317 2.518699 3.087783 3.092337 2.505587 0.000000 5.725503 6.510845 4.402794 4.014896 3.519235 3.503531 2.184586 2.188450 1.106898 4.748436 5.451657 5.883674 5.154133 7.097665 6.504690 7.371213 3.769651 4.353508 3.827355 2.525848 2.495437 2.499341 2.542386 1.781265 0.000000 4.006206 2.772574 1.027543 2.089172 2.771555 3.397653 3.455926 3.996914 4.373541 2.741036 2.705986 3.783965 2.628244 4.523749 3.608251 4.455106 3.740315 3.636720 4.229568 4.284581 3.040197 3.679458 5.026692 5.086782 5.117605 0.000000 4.092875 2.855850 1.027089 2.089787 3.423380 2.641540 3.906157 3.284994 4.232067 4.018961 2.785653 5.043655 4.179216 5.985352 5.274049 6.087959 4.219939 2.420632 3.637596 4.951048 3.548524 2.858551 4.105170 4.965424 4.955679 1.684177 0.000000 2.783049 3.903852 4.567783 3.579216 2.736882 4.669547 4.063596 5.540033 5.040367 2.174495 3.195781 1.096672 3.430317 2.177096 3.912097 3.441412 2.346140 5.452220 4.438891 4.094671 4.725582 6.085352 6.393313 4.854719 5.991463 4.376197 5.371489 0.000000 5.273040 4.816920 2.921301 3.433033 2.799803 4.661135 2.786673 4.658600 4.217247 2.182616 4.386978 3.434040 1.095575 3.916762 2.172196 3.440199 3.818448 5.332366 5.340716 3.023752 2.181005 4.376284 5.753133 4.955859 4.653254 2.458822 3.847148 4.340750 0.000000 0.996002 2.379554 4.451308 3.326386 3.844908 3.837750 5.291876 5.289160 5.613112 4.178963 1.969577 3.807764 5.393286 4.791293 6.127194 5.877446 3.418404 4.050784 3.400537 5.876962 5.891912 5.907804 5.849084 5.391753 6.720002 4.600144 4.698395 3.138744 5.996502 0.000000 4.941681 5.258783 6.069433 5.538959 4.729963 6.890668 5.883439 7.712540 7.156257 3.456442 5.050662 2.176602 3.917465 1.096141 3.436198 2.179641 4.687366 7.579116 6.834167 5.721485 6.255632 8.051728 8.669813 7.125845 7.989796 5.480671 6.874203 2.503971 5.012844 4.983898 0.000000 6.659857 5.953602 4.934257 5.432814 4.758126 6.872817 5.078857 7.094816 6.594801 3.454130 5.864622 3.911609 2.175446 3.435616 1.096192 2.178695 5.565881 7.479462 7.441190 5.008017 4.633757 6.839388 8.198339 7.189223 7.035490 4.097201 5.744848 5.008254 2.494292 7.128267 4.344892 0.000000 6.546414 6.150227 6.218288 6.257205 5.483957 7.769456 6.277389 8.336443 7.775062 3.953483 6.140215 3.443643 3.446458 2.182713 2.182546 1.095804 5.904189 8.409128 8.045480 6.086575 6.231398 8.358989 9.410598 8.065763 8.417190 5.376917 7.029693 4.348391 4.344416 6.740766 2.515618 2.513830 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,9,8,12,13,7,6,10,5,11,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,12.3,16.1/rA:33OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s1s2s4;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8032709 0.4233826 0.3453478 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= 8515 NPrTT= 43165 LenC2= 8010 LenP2D= 27017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.05D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.514250963399 -709.509497479022 0.004753484377 -709.747558627774 -0.238061148752 -709.694365460348 0.053193167425 -709.855072292984 -0.160706832636 -709.869729543189 -0.014657250205 -709.870085105948 -0.000355562758 -709.870187341966 -0.000102236018 -709.870194111864 -0.000006769898 -709.870244085379 -0.000049973515 -709.870244488398 -0.000000403019 -709.870244418172 0.000000070226 -709.870244550781 -0.000000132609 -709.870244555477 -0.000000004695 -709.870244556616 -0.000000001139 -709.870244556805 -0.000000000190 -709.870244556802 0.000000000004 -709.870244556801 0.000000000001 -709.870244557 18 7.062710295461e+02 -3.930265534327e+03 1.376258581841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615102. 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= 18915 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= 7.97D-15 1.00D-09 XBig12= 2.44D+02 6.58D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 6.08D+01 1.86D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 1.72D-01 5.44D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 5.85D-05 7.06D-04. 59 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.41D-08 1.64D-05. 4 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.14D-12 6.63D-08. 3 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 5.81D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.688 -8.106 131.072 -4.008 -14.625 124.971 287.790 -17.830 223.646 -16.308 -44.769 257.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2308.100S 2018-02-15T04:11:13.000+01:00 -18.81098 -18.76705 -13.97531 -10.02992 -9.95652 -9.91148 -9.90898 -9.90434 -9.90426 -9.90364 -9.90071 -9.90059 -9.89976 -9.88804 -9.88754 -9.88524 -1.01570 -0.93551 -0.82298 -0.77425 -0.73669 -0.69813 -0.67421 -0.66886 -0.64813 -0.59033 -0.56268 -0.54282 -0.53199 -0.51944 -0.49152 -0.46324 -0.44747 -0.44572 -0.41973 -0.41069 -0.40296 -0.39633 -0.38925 -0.38847 -0.37323 -0.36725 -0.36154 -0.34502 -0.34065 -0.33315 -0.32016 -0.31400 -0.30776 -0.30362 -0.29156 -0.27725 -0.27317 -0.27279 -0.26147 -0.23027 -0.22371 -0.21720 -0.18878 -0.05271 -0.03652 -0.03548 0.03285 0.07056 0.08693 0.09303 0.10451 0.11068 0.11443 0.12274 0.12707 0.13240 0.13647 0.13749 0.14572 0.15601 0.16233 0.16439 0.17025 0.17180 0.18731 0.19022 0.19585 0.19721 0.20572 0.20896 0.21552 0.22934 0.23260 0.24017 0.25381 0.26650 0.27061 0.27740 0.28129 0.29552 0.30024 0.30712 0.31793 0.32844 0.33606 0.34610 0.35057 0.35925 0.36424 0.37460 0.37779 0.39689 0.39890 0.40389 0.41495 0.41933 0.42616 0.43637 0.44284 0.44555 0.45836 0.47084 0.47872 0.48539 0.49778 0.50705 0.51697 0.52667 0.55441 0.56226 0.56503 0.57402 0.59860 0.60231 0.62364 0.63345 0.63921 0.65730 0.69244 0.70363 0.72363 0.73174 0.75969 0.76654 0.79175 0.81693 0.83167 0.84379 0.86571 0.88079 0.90521 0.90999 0.92763 0.93966 0.95985 0.97964 0.98746 1.00055 1.01375 1.03551 1.04898 1.09035 1.10614 1.11590 1.12136 1.13484 1.15385 1.17063 1.17910 1.19880 1.21137 1.23588 1.28982 1.30332 1.36762 1.38699 1.42996 1.47392 1.51392 1.53905 1.63314 1.73750 22.33185 22.43932 22.54268 22.56132 22.57151 22.61496 22.62988 22.67353 22.67883 22.69174 22.69413 22.72640 22.78844 31.53154 41.47142 41.54505 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 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 -0.433398 -0.218736 -0.628283 0.230643 -0.258395 -0.497546 -0.425880 -0.376506 -0.412108 0.464931 0.091003 -0.440231 -0.407909 -0.228100 -0.249565 -0.244126 0.233676 0.209181 0.234894 0.206495 0.215606 0.220270 0.193582 0.192278 0.204715 0.301648 0.272494 0.244625 0.249196 0.380023 0.223456 0.224225 0.227841 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 O O N C C C C C C C C C C C C C -0.053375 -0.218736 -0.054141 0.230643 -0.024719 -0.053472 -0.003779 0.037347 -0.015115 0.464931 0.091003 -0.195606 -0.158713 -0.004644 -0.025340 -0.016284 0.00000 2.16345314e-01 -4.16903671e-03 -3.92694420e-01 1.78687701e+02 -8.10610954e+00 1.31071991e+02 -4.00808094e+00 -1.46246827e+01 1.24970775e+02 -16.4279 -8.2383 -0.0008 -0.0007 -0.0006 13.2392 41.1045 47.8141 72.6292 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 40.9544 47.7599 72.4855 85.9878 138.1509 163.2356 209.5421 220.1645 246.2560 257.8231 272.4273 315.0717 329.4843 373.3331 378.9537 406.9763 455.7858 494.1079 501.5658 532.3721 579.3490 603.8465 617.7219 625.3420 695.3106 700.2837 710.1590 738.4209 773.8225 792.3558 836.0465 852.9886 856.6279 890.4635 912.4882 930.5995 946.5002 977.9684 984.3178 990.5819 994.6548 1003.4719 1020.6902 1030.0096 1046.9743 1069.7111 1083.0339 1104.5712 1143.9611 1161.9625 1172.1794 1189.5159 1202.1348 1209.2158 1236.4516 1266.3604 1279.3440 1286.8240 1302.1055 1319.6710 1331.2417 1337.3938 1344.9528 1352.1609 1361.6659 1382.8106 1441.2893 1449.2809 1461.9515 1462.6660 1474.4981 1482.0364 1588.2644 1611.8669 1642.0219 1653.0439 2964.4005 2974.5270 2991.9047 2992.3779 3007.1399 3030.4390 3040.6595 3055.8099 3062.5237 3118.6282 3124.7095 3138.1993 3147.9179 3162.3806 3430.2160 3500.1296 3545.2843 3.8975 10.8050 4.7117 3.7805 3.4162 3.4724 2.9148 1.8116 1.8324 3.4715 3.7396 2.1868 3.8870 2.9128 3.1152 2.8337 2.9097 2.7901 2.7239 2.9381 1.4148 3.3037 5.8721 3.8397 3.8430 3.5013 1.5951 1.6525 1.8706 2.6140 1.6409 2.7750 1.2795 2.1862 1.7922 1.6873 2.3552 1.4331 2.9502 6.0216 1.3458 2.0481 2.0575 2.0860 2.5068 1.7783 1.4550 1.8272 1.6890 1.6055 1.0568 1.1294 1.9069 2.4357 1.4120 1.5729 1.7349 1.5450 1.4826 1.5011 1.3396 1.3332 1.4060 1.4629 1.4390 4.8523 2.1158 1.0863 1.0860 1.0883 1.0924 2.2607 5.8947 6.0665 2.5346 1.5920 1.0629 1.0623 1.0611 1.0627 1.0834 1.0961 1.1005 1.1016 1.1013 1.0848 1.0872 1.0923 1.0950 1.1012 1.0458 1.0641 1.0952 0.0039 0.0145 0.0146 0.0165 0.0384 0.0545 0.0754 0.0517 0.0655 0.1360 0.1635 0.1279 0.2486 0.2392 0.2636 0.2765 0.3561 0.4013 0.4037 0.4906 0.2798 0.7098 1.3202 0.8847 1.0947 1.0116 0.4740 0.5309 0.6599 0.9669 0.6757 1.1896 0.5532 1.0213 0.8792 0.8609 1.2431 0.8075 1.6841 3.4813 0.7845 1.2151 1.2629 1.3039 1.6190 1.1989 1.0055 1.3135 1.3023 1.2772 0.8555 0.9415 1.6236 2.0984 1.2718 1.4862 1.6731 1.5074 1.4810 1.5403 1.3988 1.4049 1.4985 1.5759 1.5720 5.4667 2.5896 1.3443 1.3676 1.3718 1.3994 2.9255 8.7610 9.2864 4.0264 2.5632 5.5030 5.5379 5.5964 5.6063 5.7723 5.9308 5.9949 6.0607 6.0856 6.2161 6.2543 6.3381 6.3933 6.4887 7.2501 7.6804 8.1102 0.7147 1.9442 0.4925 0.0813 0.2985 1.9384 3.3607 40.0734 32.1949 9.6833 0.8864 0.6913 15.7468 1.3637 5.4123 1.0324 10.1975 4.5049 3.1644 21.4811 125.2841 6.4594 0.5668 9.6552 36.2272 26.8755 47.5468 146.9901 30.0479 15.6142 4.0363 7.1923 1.2161 4.1045 12.3583 0.4317 4.6122 3.4784 51.5998 1.4560 1.0556 5.5306 71.3405 4.9118 67.8244 21.2435 4.1802 0.9741 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