Gaussian 09 GINC-KIMIK2031 CBGUSER 000206056 EM64L-G09RevD.01 15-Nov-2017 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 298.2301999999998 0 1 AuxInfo=1/0/N:13,11,23,24,18,20,19,21,14,16,15,17,10,12,6,5,8,9,7,22,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45OO1NCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s6;s8;s9;s8;s9;s14;s15;s16;s17;s1s2s12;s18s20;s19s21;s4;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17987.inp" -scrdir="/scratch/" chk=000206056.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 000206056 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 16 16 14 12 12 12 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 22 45 22 4 5 6 8 9 25 7 11 10 13 10 12 14 16 15 17 26 27 28 29 22 30 31 32 33 34 18 35 19 36 20 37 21 38 23 39 24 40 23 41 24 42 43 44 1.3783 0.9927 1.2096 1.4831 1.4118 1.4179 1.5231 1.5234 1.1354 1.4004 1.4758 1.3891 1.4785 1.4306 1.4845 1.4052 1.4005 1.4063 1.3991 1.0701 1.1071 1.1005 1.0994 1.5035 1.1145 1.1154 1.0992 1.1013 1.101 1.3961 1.0903 1.3955 1.0889 1.3988 1.091 1.3997 1.0924 1.3993 1.089 1.3998 1.0888 1.3972 1.0891 1.3965 1.0896 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 22 4 4 5 3 3 3 8 8 9 3 3 7 3 3 10 5 5 10 4 4 14 4 4 15 6 6 7 5 5 5 27 27 28 7 7 7 22 22 30 6 6 6 32 32 33 8 8 18 9 9 19 8 8 20 9 9 21 14 14 23 15 15 24 16 16 23 17 17 24 1 1 2 18 18 20 19 19 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 5 6 6 8 9 25 9 25 25 7 11 11 10 13 13 10 12 12 14 16 16 15 17 17 7 26 26 27 28 29 28 29 29 22 30 31 30 31 31 32 33 34 33 34 34 18 35 35 19 36 36 20 37 37 21 38 38 23 39 39 24 40 40 23 41 41 24 42 42 2 12 12 20 43 43 21 44 44 112.9288 127.7282 123.5569 108.6502 111.3632 112.0751 106.3947 113.5687 105.9219 106.9538 107.235 124.53 128.2345 107.8327 123.2032 128.9631 108.3197 126.6621 125.013 118.3689 122.0855 119.5164 117.6474 122.8652 119.4867 107.9394 126.6221 125.4376 110.6918 111.5657 113.1594 107.7166 106.3052 107.0948 110.7635 110.5178 110.3049 108.8068 110.1936 106.1427 112.264 110.7413 111.874 106.8173 108.1744 106.6782 120.1972 119.9872 119.8109 120.2371 120.1575 119.6041 120.0783 120.5351 119.3865 120.0744 120.7217 119.2013 120.1531 119.8607 119.9862 120.1337 119.9156 119.9507 120.3043 119.675 120.0207 120.3502 119.5515 120.0983 119.2385 110.0859 130.6528 119.7502 120.0836 120.1661 119.7179 120.078 120.2041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 45 45 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 9 9 25 25 3 3 8 8 25 25 3 3 11 11 3 3 3 7 7 7 3 3 13 13 3 3 3 10 10 10 5 5 12 12 5 5 5 10 10 10 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 7 7 30 30 31 31 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 2 12 8 9 25 8 9 25 7 11 7 11 10 13 10 13 14 16 14 16 14 16 15 17 15 17 15 17 10 12 10 12 27 28 29 27 28 29 7 26 7 26 32 33 34 32 33 34 6 26 6 26 22 30 31 22 30 31 18 35 18 35 20 37 20 37 19 36 19 36 21 38 21 38 1 2 1 2 1 2 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 20 43 20 43 21 44 21 44 18 43 18 43 19 44 19 44 2.4513 -179.1043 42.7037 -85.7548 157.6731 -140.5599 90.9817 -25.5904 178.6911 -1.0597 1.5611 -178.1897 -178.6581 1.0023 -1.382 178.2784 56.7652 -125.2122 -175.5792 2.4434 -58.4965 119.5261 -152.862 26.8153 79.8523 -100.4703 -36.6272 143.0501 -1.1484 178.0511 178.5903 -2.2103 152.0195 -88.0427 32.8113 -27.6775 92.2604 -146.8857 0.6578 -179.6561 -178.9767 0.7093 64.5587 -176.1447 -57.281 -115.8571 3.4395 122.3032 0.3071 -179.3836 -178.9088 1.4005 71.378 -49.2865 -166.3517 -109.5499 129.7855 12.7204 178.0419 -2.7485 -0.0329 179.1768 -177.7915 2.3477 0.2091 -179.6517 179.8254 -0.595 0.1368 179.7163 -179.7056 -0.2993 -0.034 179.3724 113.4676 -68.3216 -124.8572 53.3536 -8.8677 169.3431 -0.1756 179.8187 -179.3867 0.6076 -0.1311 179.9347 -179.713 0.3528 -0.1781 179.9308 179.6843 -0.2068 -0.0748 179.8626 -179.4902 0.4472 0.2073 -179.8676 -179.787 0.1381 0.022 -179.8873 179.9562 0.0469 -0.0306 -179.9556 179.8601 -0.065 0.081 179.9901 -179.856 0.0532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15459 LenP2D= 48907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.14D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00189 0.00496 0.00534 0.00881 0.01046 0.01098 0.01235 0.01421 0.01490 0.01512 0.01578 0.01909 0.01967 0.01978 0.02056 0.02059 0.02080 0.02088 0.02100 0.02105 0.02109 0.02112 0.02116 0.02116 0.02117 0.02123 0.02124 0.02129 0.02166 0.02378 0.03279 0.04024 0.04032 0.05003 0.05677 0.06413 0.06620 0.06857 0.07045 0.07210 0.07499 0.07547 0.09820 0.12975 0.14863 0.15270 0.15987 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16022 0.16052 0.16066 0.16081 0.16302 0.20493 0.21073 0.21970 0.21995 0.22003 0.22022 0.22339 0.23067 0.23547 0.23690 0.24249 0.24430 0.24862 0.24981 0.25062 0.25527 0.26985 0.28355 0.30390 0.30577 0.31212 0.31955 0.32063 0.32104 0.32607 0.33113 0.33549 0.33603 0.33670 0.33759 0.34099 0.34248 0.34635 0.34752 0.34817 0.34841 0.34879 0.34918 0.34929 0.34942 0.34987 0.35009 0.35301 0.35893 0.36153 0.37907 0.38689 0.41471 0.41571 0.41730 0.41891 0.42423 0.43720 0.44899 0.45317 0.45507 0.45721 0.45837 0.45912 0.46122 0.46335 0.47629 0.47713 0.49081 0.51509 0.93009 RFO step: Lambda=-2.71541673D-07. 1 2 3 0.00159065 0.00000112 0.00000000 0.00000063 0.00000027 0.00000027 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.65491 1.88277 2.36585 2.80200 2.67079 2.66934 2.91997 2.90701 2.09389 2.65658 2.84424 2.63986 2.84165 2.72116 2.86847 2.68152 2.67203 2.68330 2.67431 2.05864 2.08300 2.08973 2.08843 2.87642 2.08614 2.08202 2.09547 2.08374 2.09296 2.66550 2.07312 2.66631 2.07393 2.67245 2.06895 2.67307 2.06921 2.67503 2.07078 2.67448 2.07081 2.66939 2.07084 2.66936 2.07055 2.07065 2.07058 1.90240 2.22371 2.14318 1.91307 1.95110 1.97285 1.82483 2.01395 1.83154 1.84969 1.86616 2.17102 2.24599 1.87308 2.15021 2.25990 1.88552 2.20006 2.19739 2.05822 2.15102 2.07379 2.07178 2.13746 2.07311 1.88679 2.19129 2.20510 1.90531 1.96454 1.96014 1.89719 1.86388 1.86912 1.93413 1.93686 1.92258 1.87350 1.90066 1.89481 1.97304 1.90048 1.96671 1.86854 1.87674 1.87333 2.10847 2.08181 2.09271 2.10892 2.08628 2.08799 2.10354 2.09115 2.08846 2.10241 2.09065 2.09001 2.09530 2.09225 2.09563 2.09531 2.09123 2.09663 2.10053 2.08775 2.09489 2.10198 2.08549 2.09570 2.12337 1.94765 2.21190 2.08474 2.09879 2.09965 2.08452 2.09866 2.09998 0.03622 -3.08220 0.89002 -1.41739 2.86214 -2.34704 1.62874 -0.37492 3.07364 -0.06361 0.01721 -3.12004 -3.07417 0.06758 -0.01304 3.12871 0.99436 -2.16649 -3.00223 0.12010 -0.97357 2.14876 -2.85666 0.24056 1.15036 -2.03560 -0.86798 2.22924 -0.01458 -3.13518 3.12242 0.00181 2.92302 -1.25189 0.85930 -0.21324 1.89503 -2.27697 0.00374 -3.13961 -3.13801 0.00182 1.09823 -3.11061 -1.03422 -2.04317 0.03117 2.10755 0.00683 -3.13299 3.12748 -0.01234 1.46258 -0.61721 -2.71614 -1.65438 2.54901 0.45009 3.12808 -0.03524 0.00488 3.12474 -3.12599 0.02490 -0.00382 -3.13611 3.11269 -0.02842 0.01381 -3.12730 -3.11349 0.01108 -0.01631 3.10826 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-0.00040 -0.00004 -0.00030 0.00000 -0.00026 0.00002 -0.00024 0.00007 0.00011 0.00001 0.00005 -0.00007 -0.00008 -0.00020 -0.00020 -0.00005 -0.00007 -0.00008 -0.00010 0.00013 0.00001 0.00019 0.00007 0.00023 -0.00005 0.00019 -0.00009 -0.00015 0.00009 -0.00014 0.00010 -0.00024 0.00004 -0.00022 0.00006 0.00012 -0.00012 0.00024 0.00000 -0.00043 -0.00010 0.00002 -0.00010 0.00003 -0.00004 0.00021 0.00002 -0.00012 0.00011 -0.00010 0.00000 -0.00002 -0.00005 0.00016 0.00008 -0.00005 0.00012 -0.00007 0.00006 0.00005 0.00002 0.00005 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00006 0.00004 0.00001 0.00005 0.00000 0.00011 0.00002 0.00008 0.00002 0.00006 0.00003 0.00006 0.00003 0.00003 0.00002 0.00004 0.00002 0.00002 0.00002 0.00049 -0.00049 0.00047 0.00001 -0.00026 0.00005 0.00010 0.00017 0.00009 -0.00015 -0.00006 -0.00009 0.00015 0.00002 -0.00016 0.00014 0.00001 -0.00034 0.00032 -0.00018 0.00020 -0.00001 -0.00012 0.00012 -0.00003 0.00000 -0.00009 0.00009 0.00011 -0.00006 0.00015 0.00004 -0.00030 0.00005 -0.00016 -0.00012 0.00003 0.00044 0.00014 -0.00032 -0.00007 0.00017 0.00016 -0.00003 0.00000 -0.00025 0.00001 0.00005 -0.00006 0.00001 0.00009 -0.00009 0.00001 0.00011 -0.00012 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00001 -0.00005 0.00004 0.00003 -0.00003 0.00000 0.00031 -0.00015 -0.00015 -0.00003 0.00001 0.00003 -0.00004 0.00006 -0.00002 0.00037 0.00016 0.00127 0.00122 0.00131 0.00107 0.00102 0.00111 0.00063 -0.00026 0.00078 -0.00011 -0.00111 -0.00034 -0.00131 -0.00054 -0.00008 0.00037 -0.00009 0.00035 -0.00012 0.00032 -0.00095 -0.00170 -0.00078 -0.00154 -0.00089 -0.00164 0.00004 0.00028 0.00098 0.00122 -0.00126 -0.00118 -0.00105 -0.00235 -0.00227 -0.00214 0.00131 0.00064 0.00047 -0.00020 -0.00036 -0.00032 -0.00043 0.00060 0.00063 0.00053 -0.00085 -0.00017 -0.00110 -0.00042 -0.00105 -0.00142 -0.00096 -0.00076 -0.00113 -0.00067 0.00020 0.00024 -0.00023 -0.00019 -0.00021 -0.00016 0.00024 0.00028 -0.00062 -0.00055 0.00010 0.00017 0.00069 0.00090 -0.00007 0.00014 -0.00067 -0.00090 -0.00063 -0.00086 -0.00070 -0.00093 0.00005 0.00002 0.00001 -0.00003 -0.00009 -0.00013 -0.00016 -0.00020 -0.00008 -0.00007 -0.00012 -0.00011 0.00002 -0.00008 -0.00019 -0.00030 0.00011 0.00002 0.00015 0.00005 0.00004 0.00016 0.00008 0.00020 -0.00010 0.00000 -0.00011 -0.00002 -0.00001 -0.00013 0.00010 -0.00002 2.65448 1.88267 2.36587 2.80190 2.67082 2.66929 2.92018 2.90703 2.09377 2.65670 2.84414 2.63986 2.84162 2.72110 2.86863 2.68159 2.67198 2.68342 2.67424 2.05870 2.08304 2.08975 2.08848 2.87640 2.08609 2.08204 2.09548 2.08376 2.09302 2.66554 2.07313 2.66636 2.07393 2.67256 2.06897 2.67315 2.06923 2.67510 2.07081 2.67454 2.07084 2.66942 2.07086 2.66939 2.07058 2.07066 2.07060 1.90289 2.22321 2.14365 1.91308 1.95084 1.97290 1.82493 2.01412 1.83163 1.84954 1.86610 2.17093 2.24614 1.87310 2.15005 2.26004 1.88554 2.19972 2.19771 2.05804 2.15122 2.07378 2.07167 2.13757 2.07308 1.88679 2.19120 2.20519 1.90542 1.96448 1.96028 1.89723 1.86358 1.86918 1.93397 1.93674 1.92262 1.87394 1.90079 1.89449 1.97297 1.90065 1.96687 1.86852 1.87674 1.87308 2.10848 2.08185 2.09265 2.10892 2.08636 2.08790 2.10355 2.09125 2.08834 2.10243 2.09068 2.08995 2.09531 2.09224 2.09564 2.09533 2.09117 2.09668 2.10055 2.08770 2.09492 2.10201 2.08546 2.09570 2.12368 1.94749 2.21175 2.08470 2.09880 2.09968 2.08448 2.09872 2.09996 0.03658 -3.08204 0.89129 -1.41616 2.86346 -2.34597 1.62976 -0.37380 3.07427 -0.06387 0.01799 -3.12014 -3.07528 0.06724 -0.01435 3.12816 0.99429 -2.16612 -3.00233 0.12045 -0.97369 2.14908 -2.85760 0.23886 1.14958 -2.03714 -0.86886 2.22760 -0.01454 -3.13490 3.12340 0.00303 2.92176 -1.25307 0.85825 -0.21560 1.89276 -2.27910 0.00505 -3.13897 -3.13754 0.00162 1.09787 -3.11093 -1.03465 -2.04258 0.03180 2.10808 0.00599 -3.13315 3.12638 -0.01276 1.46153 -0.61863 -2.71710 -1.65514 2.54789 0.44942 3.12828 -0.03500 0.00465 3.12455 -3.12619 0.02474 -0.00357 -3.13583 3.11207 -0.02897 0.01391 -3.12713 -3.11280 0.01198 -0.01637 3.10841 1.70645 -1.41075 -2.45915 0.70684 -0.41102 2.75496 -0.00345 3.13773 -3.12322 0.01796 -0.00239 -3.13898 3.13865 0.00206 0.00133 -3.13516 3.13360 -0.00289 0.00743 -3.13964 -3.11736 0.01876 0.00111 3.14134 -3.14007 0.00015 -0.00680 -3.13998 3.12977 -0.00341 -0.00006 -3.14028 3.13641 -0.00381 0.00431 3.13749 -3.13178 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.006920 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.002873e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 22 45 22 4 5 6 8 9 25 7 11 10 13 10 12 14 16 15 17 26 27 28 29 22 30 31 32 33 34 18 35 19 36 20 37 21 38 23 39 24 40 23 41 24 42 43 44 1.4049 0.9963 1.252 1.4828 1.4133 1.4126 1.5452 1.5383 1.108 1.4058 1.5051 1.397 1.5037 1.44 1.5179 1.419 1.414 1.4199 1.4152 1.0894 1.1023 1.1058 1.1051 1.5221 1.1039 1.1018 1.1089 1.1027 1.1075 1.4105 1.097 1.411 1.0975 1.4142 1.0948 1.4145 1.095 1.4156 1.0958 1.4153 1.0958 1.4126 1.0958 1.4126 1.0957 1.0957 1.0957 -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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 22 4 4 5 3 3 3 8 8 9 3 3 7 3 3 10 5 5 10 4 4 14 4 4 15 6 6 7 5 5 5 27 27 28 7 7 7 22 22 30 6 6 6 32 32 33 8 8 18 9 9 19 8 8 20 9 9 21 14 14 23 15 15 24 16 16 23 17 17 24 1 1 2 18 18 20 19 19 21 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 5 6 6 8 9 25 9 25 25 7 11 11 10 13 13 10 12 12 14 16 16 15 17 17 7 26 26 27 28 29 28 29 29 22 30 31 30 31 31 32 33 34 33 34 34 18 35 35 19 36 36 20 37 37 21 38 38 23 39 39 24 40 40 23 41 41 24 42 42 2 12 12 20 43 43 21 44 44 108.9998 127.4089 122.795 109.611 111.7896 113.0358 104.5552 115.3908 104.9398 105.9794 106.923 124.3905 128.6859 107.3193 123.1979 129.4827 108.0325 126.0543 125.9013 117.9274 123.2445 118.8192 118.7044 122.4673 118.7807 108.1051 125.5518 126.3429 109.1661 112.56 112.3077 108.7011 106.7924 107.0929 110.8174 110.9736 110.156 107.3436 108.8996 108.5648 113.0469 108.8895 112.6843 107.0596 107.5294 107.3339 120.8063 119.2788 119.9033 120.8321 119.5348 119.6331 120.5238 119.8138 119.6602 120.459 119.7852 119.7487 120.0517 119.8773 120.071 120.0526 119.8187 120.1281 120.3518 119.6194 120.0281 120.4347 119.4899 120.0746 121.6603 111.5919 126.7326 119.4467 120.252 120.3013 119.4342 120.2443 120.3198 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 45 45 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 9 9 25 25 3 3 8 8 25 25 3 3 11 11 3 3 3 7 7 7 3 3 13 13 3 3 3 10 10 10 5 5 12 12 5 5 5 10 10 10 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 7 7 30 30 31 31 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 2 12 8 9 25 8 9 25 7 11 7 11 10 13 10 13 14 16 14 16 14 16 15 17 15 17 15 17 10 12 10 12 27 28 29 27 28 29 7 26 7 26 32 33 34 32 33 34 6 26 6 26 22 30 31 22 30 31 18 35 18 35 20 37 20 37 19 36 19 36 21 38 21 38 1 2 1 2 1 2 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 20 43 20 43 21 44 21 44 18 43 18 43 19 44 19 2.0751 -176.5968 50.9943 -81.2102 163.9887 -134.4755 93.32 -21.4811 176.1065 -3.6444 0.9861 -178.7649 -176.1367 3.8719 -0.747 179.2616 56.9729 -124.1305 -172.0152 6.8814 -55.7815 123.115 -163.6744 13.7832 65.911 -116.6314 -49.7315 127.7261 -0.8353 -179.6329 178.9014 0.1039 167.4768 -71.7281 49.2342 -12.218 108.5771 -130.4606 0.2144 -179.8862 -179.7949 0.1045 62.9241 -178.2249 -59.2566 -117.0653 1.7857 120.754 0.3914 -179.507 179.1914 -0.7071 83.7994 -35.3638 -155.6233 -94.789 146.0478 25.7883 179.2261 -2.0189 0.2794 179.0344 -179.1058 1.4268 -0.2186 -179.686 178.3439 -1.6284 0.7912 -179.1811 -178.39 0.6347 -0.9343 178.0905 97.8105 -80.7789 -140.8628 40.5478 -23.5099 157.9007 -0.2007 179.7781 -178.948 1.0307 -0.1318 -179.8426 179.8404 0.1296 0.0805 -179.6278 179.5487 -0.1597 0.4244 -179.8832 -178.6007 1.0917 0.0573 179.9843 -179.9214 0.0056 -0.3919 -179.9171 179.318 -0.2072 0.0023 -179.9247 179.7094 -0.2175 0.2474 179.7723 -179.4431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:13,11,23,24,18,20,19,21,14,16,15,17,10,12,6,5,8,9,7,22,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45OO1NCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s6;s8;s9;s8;s9;s14;s15;s16;s17;s1s2s12;s18s20;s19s21;s4;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234158 0.000000 5.379705 4.652217 0.000000 6.720212 5.721593 1.483138 0.000000 4.365138 3.406030 1.411774 2.599103 0.000000 5.215582 5.094474 1.417884 2.556352 2.298645 0.000000 3.361434 3.125350 2.264060 3.711953 1.400449 2.280439 0.000000 7.394140 6.090067 2.482999 1.523092 3.058057 3.736164 4.348656 0.000000 6.980709 5.872446 2.493723 1.523385 3.395601 3.392415 4.480127 2.548727 0.000000 4.050746 4.326898 2.268580 3.692759 2.295037 1.389139 1.430562 4.666407 4.476063 0.000000 4.822664 3.207720 2.556002 3.156243 1.475810 3.721225 2.587948 3.014306 3.740512 3.737971 0.000000 2.362989 2.468455 3.709895 5.110439 2.578294 3.712545 1.484484 5.558855 5.809668 2.585949 3.200654 0.000000 6.441558 6.485828 2.547997 3.047426 3.715485 1.478495 3.730603 4.358988 3.703962 2.588173 5.065815 5.112853 0.000000 7.704474 6.546651 3.003877 2.515628 3.417651 4.030092 4.499179 1.405230 3.841966 4.805642 3.446737 5.593516 4.659950 0.000000 8.333005 7.240482 3.736192 2.507283 4.764830 4.461921 5.833286 3.262484 1.406271 5.678965 5.058142 7.196199 4.371387 4.521685 0.000000 8.080645 6.476030 3.617542 2.558762 3.955488 4.956685 5.340971 1.400484 2.884289 5.836364 3.437690 6.420644 5.583489 2.423879 3.324709 0.000000 6.189623 5.006345 2.907357 2.567356 3.349004 3.736762 4.299963 3.505373 1.399077 4.491539 3.553505 5.434903 4.302717 4.790056 2.423198 3.645441 0.000000 8.633556 7.306850 4.327662 3.807804 4.499423 5.388091 5.577933 2.428392 4.974624 6.049539 4.168552 6.475331 6.039702 1.396052 5.526863 2.797419 5.871744 0.000000 8.919716 7.797135 4.882050 3.802365 5.782078 5.537161 6.800443 4.526855 2.429326 6.668338 5.973236 8.087735 5.405337 5.845974 1.395525 4.323313 2.797712 6.775886 0.000000 8.973787 7.247400 4.775004 3.837133 4.922099 6.112564 6.278061 2.425205 4.281047 6.897528 4.163847 7.203565 6.777538 2.793887 4.601446 1.398799 4.986182 2.418805 5.519246 0.000000 6.964631 5.788121 4.283895 3.843491 4.688898 4.973536 5.545984 4.706807 2.424695 5.694475 4.771850 6.575137 5.350358 6.058248 2.792712 4.576200 1.399671 7.062507 2.418267 5.845773 0.000000 1.378307 1.209580 4.410354 5.690983 3.220789 4.549944 2.459025 6.195089 6.035830 3.536617 3.487536 1.503529 5.925952 6.497460 7.427633 6.823437 5.321045 7.358033 8.100889 7.650339 6.231963 0.000000 9.230548 7.634584 5.065578 4.327794 5.154004 6.296334 6.383952 2.805736 5.154218 6.992651 4.488257 7.231442 6.974185 2.422702 5.562363 2.425137 5.956515 1.399289 6.639889 1.397232 6.975722 7.897075 0.000000 8.313697 7.166222 5.105787 4.328735 5.754220 5.754471 6.682104 5.127492 2.806435 6.677997 5.857282 7.821408 5.832439 6.508454 2.422470 4.865462 2.425849 7.459339 1.399820 6.083277 1.396537 7.581891 7.280476 0.000000 7.443277 6.676195 2.107016 1.135427 3.434975 2.637333 4.324422 2.134906 2.149105 3.960095 4.187025 5.782240 2.577624 2.751615 2.616290 3.244331 3.381121 4.059958 3.978058 4.408122 4.518009 6.509399 4.737572 4.759255 0.000000 4.025364 4.826371 3.307211 4.684090 3.324397 2.201862 2.228608 5.697108 5.415980 1.070062 4.728039 2.923162 2.971463 5.757138 6.554761 6.894482 5.386973 6.984751 7.492222 7.948889 6.498275 3.856954 7.992108 7.470394 4.821621 0.000000 4.153298 2.272727 3.415711 4.159934 2.135024 4.392923 2.781729 4.102209 4.546646 4.114153 1.107106 2.898071 5.806043 4.521929 5.887460 4.383807 4.055959 5.140193 6.654870 5.022541 5.112168 2.792186 5.371697 6.328824 5.203885 4.986379 0.000000 5.512825 3.947287 3.082878 3.537372 2.140777 4.246793 3.145210 2.956896 4.382060 4.275998 1.100457 3.626077 5.548451 2.985919 5.595491 3.369131 4.445504 3.421332 6.619011 3.762025 5.685036 4.156251 3.788911 6.660352 4.457728 5.240435 1.782746 0.000000 5.551071 3.780218 2.780985 2.889342 2.159357 4.103548 3.434291 2.666815 3.124091 4.401202 1.099369 4.181352 5.283925 3.478187 4.343967 2.714668 2.895063 4.159953 5.148124 3.550388 4.006546 4.261329 4.194478 5.012367 4.008789 5.433685 1.765706 1.769428 0.000000 3.131689 2.797560 4.110316 5.398308 2.858859 4.340928 2.146067 5.544290 6.237585 3.360883 3.098551 1.114510 5.768864 5.386787 7.619352 6.341087 5.964587 6.061098 8.581757 6.924359 7.158662 2.140829 6.801258 8.383808 6.103887 3.775549 2.763523 3.201827 4.173085 0.000000 2.381672 3.315167 4.375145 5.839410 3.460109 4.033474 2.144078 6.388675 6.593348 2.706421 4.264939 1.115428 5.281705 6.314040 7.944327 7.361774 6.268871 7.226377 8.852456 8.158989 7.390846 2.159308 8.101847 8.611919 6.362698 2.618697 4.013040 4.624095 5.246744 1.782576 0.000000 7.293580 7.230407 2.922630 3.114118 4.168408 2.150723 4.329471 4.191182 4.016130 3.290022 5.423006 5.718495 1.099186 4.266832 4.500341 5.476349 4.891283 5.583001 5.664393 6.552654 5.979853 6.681815 6.601464 6.315634 2.330573 3.692349 6.285650 5.716183 5.627925 6.218160 5.891165 0.000000 6.442806 6.854444 3.449980 4.127723 4.421141 2.133566 4.103354 5.425417 4.712137 2.743228 5.852599 5.321607 1.101299 5.635297 5.358162 6.666356 5.156938 6.995337 6.286727 7.849481 6.116544 6.146877 7.995172 6.626900 3.669904 2.705360 6.481339 6.355364 6.174558 6.069715 5.267271 1.766787 0.000000 6.835986 6.749508 2.871243 3.002708 4.123057 2.147353 4.328028 4.457438 3.206517 3.319636 5.349433 5.735649 1.101009 5.040609 3.662210 5.507591 3.788013 6.423535 4.536114 6.796533 4.637458 6.331232 7.190668 4.965514 2.531032 3.752669 6.082537 5.949378 5.357848 6.448273 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1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13233 0.85942 0.95298 0.87034 1.12924 1.14447 1.18968 0.35613 0.37349 0.40760 1.13244 0.85925 0.97249 0.82778 1.17750 1.15147 1.08779 0.38362 0.40405 0.22613 1.15922 0.83097 0.82007 0.76322 0.95470 1.10109 1.01729 0.09114 0.35256 0.17019 1.17429 0.81384 0.72061 0.74619 0.77365 0.90592 0.93939 0.06958 0.06383 0.16033 1.17429 0.81404 0.75072 0.31229 0.86393 0.85806 0.86857 -0.05745 0.16980 0.00371 1.17431 0.81421 0.75660 0.25779 0.89614 0.85641 0.83575 -0.06537 0.12256 -0.04960 1.17424 0.81406 0.73941 0.40343 0.88280 0.86564 0.88934 -0.15601 0.13644 -0.00048 1.17436 0.81382 0.75454 0.39350 0.83187 0.89333 0.87673 0.07507 -0.13791 -0.10416 1.17436 0.81381 0.75495 0.39010 0.90401 0.85622 0.84191 -0.13940 -0.01175 -0.01384 1.17427 0.81409 0.74043 0.55437 0.92090 0.84817 0.89327 0.19082 0.25675 0.21784 1.17410 0.81422 0.71713 0.73854 0.95292 0.92098 0.89463 0.23633 0.21575 0.18418 1.17415 0.81416 0.72128 0.72242 0.92708 0.91240 0.88482 0.16278 0.18416 0.14286 1.17414 0.81432 0.72251 0.71062 0.93242 0.91894 0.90596 0.24805 0.20855 0.19472 1.17434 0.81398 0.75066 0.54216 0.83115 0.91974 0.88410 0.20593 0.01657 0.23662 1.17434 0.81400 0.75115 0.53058 0.90224 0.87575 0.85713 0.14015 0.11947 0.24347 1.17434 0.81396 0.75154 0.55372 0.82069 0.94321 0.87140 0.16660 0.12565 0.16298 1.17434 0.81395 0.75207 0.55205 0.92645 0.87026 0.83679 0.21283 0.09789 0.14012 1.17438 0.81410 0.75456 0.52338 0.81526 0.93565 0.87235 0.14497 0.12556 0.08782 1.17438 0.81411 0.75452 0.52131 0.91490 0.86826 0.83984 0.16208 0.09239 0.10167 1.17438 0.81409 0.75479 0.52222 0.82234 0.91785 0.88263 0.21712 -0.02880 0.17618 1.17438 0.81407 0.75452 0.52598 0.90328 0.86860 0.84988 0.05449 0.10584 0.20686 1.17465 0.81386 0.81476 0.21526 0.76580 0.78016 0.90253 0.09527 0.13437 0.10170 1.17439 0.81413 0.75524 0.52914 0.81855 0.93465 0.86815 0.17221 0.10893 0.06675 1.17439 0.81413 0.75495 0.52961 0.89664 0.88098 0.84431 0.03507 0.17724 0.13714 0.50252 0.27548 0.52418 0.20657 0.50251 0.20685 0.51052 0.24567 0.51417 0.22857 0.50380 0.26372 0.50348 0.24722 0.51281 0.26391 0.50944 0.24366 0.51067 0.24590 0.51825 0.22765 0.51999 0.23270 0.51625 0.21915 0.51523 0.20997 0.51943 0.24903 0.51956 0.24922 0.51926 0.24964 0.51873 0.24730 0.51931 0.24800 0.51925 0.24786 0.47455 0.15710 -1.6765 0.2087 0.8725 1.9014 -132.0716 -129.8184 -138.0674 0.8786 0.2996 -3.8124 1.2475 3.5007 -4.7482 0.8786 0.2996 -3.8124 30.0751 -7.6824 30.7062 -14.8972 32.7592 -27.8020 -5.3583 20.0910 -19.7823 -16.2117 -5321.8750 -3066.6097 -1695.9357 7.9393 -156.1039 15.4446 -51.2525 49.5701 55.0583 -1308.7689 -1146.1001 -777.7653 -18.5547 23.8379 52.4807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:13,11,23,24,18,20,19,21,14,16,15,17,10,12,6,5,8,9,7,22,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45OO1NCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s6;s8;s9;s8;s9;s14;s15;s16;s17;s1s2s12;s18s20;s19s21;s4;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321122 0.000000 5.277415 4.829034 0.000000 6.625039 5.916446 1.482754 0.000000 4.393926 3.641897 1.413320 2.596574 0.000000 4.986898 5.181206 1.412553 2.542192 2.309304 0.000000 3.297349 3.234459 2.265050 3.711217 1.405803 2.296790 0.000000 7.495733 6.499301 2.507403 1.545182 3.128586 3.717004 4.406320 0.000000 6.858966 5.981223 2.519943 1.538326 3.382559 3.424922 4.473435 2.606242 0.000000 3.789964 4.351407 2.263107 3.684292 2.302844 1.396952 1.439975 4.680467 4.488239 0.000000 5.047338 3.593961 2.581830 3.165812 1.505110 3.756581 2.624254 3.126589 3.709617 3.777431 0.000000 2.421689 2.482688 3.741656 5.137519 2.606189 3.765699 1.517929 5.662796 5.803152 2.634593 3.240375 0.000000 6.167275 6.569857 2.565650 3.040210 3.748524 1.503735 3.773664 4.299040 3.773822 2.623751 5.117812 5.194824 0.000000 7.870915 7.067977 3.033871 2.540662 3.555683 3.975869 4.607811 1.418998 3.897124 4.817034 3.681027 5.784822 4.508981 0.000000 8.232194 7.325554 3.810219 2.545761 4.762177 4.602299 5.872607 3.223580 1.419939 5.786951 4.966906 7.220230 4.596075 4.498885 0.000000 8.260036 6.917596 3.655447 2.604313 4.004789 4.972016 5.388363 1.413978 2.991114 5.866305 3.492081 6.494459 5.583119 2.438704 3.263563 0.000000 6.007084 5.055657 2.899505 2.589693 3.339158 3.666341 4.236049 3.692350 1.415183 4.395797 3.613453 5.366907 4.248213 4.960878 2.440067 3.958183 0.000000 8.911674 7.940006 4.367986 3.853296 4.651210 5.340692 5.700175 2.460335 5.062377 6.065567 4.437112 6.691566 5.887964 1.410524 5.501292 2.823123 6.119476 0.000000 8.802378 7.827022 4.964419 3.855122 5.786640 5.680806 6.837773 4.546384 2.461839 6.775878 5.891015 8.095401 5.637850 5.870536 1.410950 4.349585 2.824634 6.810729 0.000000 9.259879 7.808131 4.822155 3.895989 5.004516 6.120999 6.350191 2.455714 4.402854 6.931094 4.281974 7.316191 6.748513 2.816386 4.545773 1.414202 5.339275 2.442388 5.552119 0.000000 6.766074 5.755396 4.305115 3.883941 4.684899 4.953897 5.496181 4.889627 2.456248 5.635040 4.803243 6.496032 5.359769 6.232303 2.816063 4.890924 1.414526 7.319705 2.441966 6.217388 0.000000 1.404919 1.251954 4.479670 5.771677 3.361134 4.540339 2.502651 6.450844 6.063778 3.477194 3.759813 1.522135 5.911719 6.843699 7.464297 7.108483 5.283331 7.792237 8.106012 8.028065 6.154974 0.000000 9.562660 8.284961 5.116903 4.390085 5.282943 6.281305 6.491049 2.846144 5.271567 7.022939 4.704504 7.409939 6.883789 2.448104 5.525380 2.452390 6.282477 1.415565 6.679903 1.412578 7.318335 8.344524 0.000000 8.155534 7.141101 5.168983 4.384841 5.759561 5.833525 6.683871 5.243612 2.847471 6.717134 5.825818 7.785793 5.973323 6.622286 2.448230 5.060015 2.453676 7.624902 1.415272 6.314835 1.412563 7.537577 7.497571 0.000000 7.222236 6.791586 2.062060 1.108038 3.404185 2.563658 4.288938 2.120876 2.129009 3.904264 4.184015 5.785558 2.491526 2.726824 2.710745 3.274012 3.300407 4.064349 4.057059 4.450830 4.473404 6.509323 4.772502 4.782317 0.000000 3.673572 4.796528 3.316806 4.686526 3.355124 2.215382 2.262640 5.717413 5.441070 1.089383 4.792948 2.996446 2.999076 5.761513 6.692481 6.937094 5.283328 6.990608 7.628311 7.990480 6.428694 3.747837 8.020305 7.519547 4.769964 0.000000 4.506457 2.799661 3.452363 4.215255 2.137690 4.428105 2.755674 4.220991 4.642191 4.119816 1.102274 2.817193 5.876418 4.685011 5.923279 4.496190 4.290228 5.329665 6.729976 5.165021 5.346755 3.124666 5.551898 6.486057 5.219754 5.012314 0.000000 5.942136 4.532761 3.016013 3.362384 2.182963 4.241150 3.293371 2.811280 4.155293 4.369457 1.105836 3.883012 5.515116 3.072396 5.264210 3.091795 4.371574 3.555742 6.305769 3.572048 5.580824 4.639126 3.786976 6.444071 4.304354 5.383683 1.794307 0.000000 5.558099 3.907870 2.874447 3.039263 2.179328 4.158206 3.400616 3.048640 3.143336 4.400247 1.105148 4.096595 5.378335 3.969217 4.292698 3.071958 2.935933 4.722351 5.059533 3.997251 3.970410 4.314009 4.738924 4.928347 4.141854 5.440354 1.772071 1.778380 0.000000 3.249730 2.696343 4.123787 5.394910 2.820213 4.427574 2.173103 5.623789 6.136528 3.467181 2.984059 1.103937 5.900226 5.646527 7.529032 6.322443 5.788656 6.352093 8.445441 6.961865 6.937982 2.130115 6.980266 8.191341 6.132102 3.944379 2.369315 3.414333 3.944285 0.000000 2.456947 3.307037 4.391416 5.850136 3.453729 4.103325 2.161135 6.414697 6.618070 2.788563 4.250802 1.101755 5.394451 6.371989 8.023244 7.364688 6.239414 7.274894 8.937312 8.161311 7.377824 2.148760 8.126465 8.658446 6.352278 2.760333 3.876627 4.785980 5.148796 1.790811 0.000000 7.065122 7.366959 2.948096 3.118673 4.206223 2.190064 4.385629 4.091917 4.095560 3.345380 5.470385 5.821034 1.108874 4.049036 4.730802 5.427702 4.867882 5.349234 5.902214 6.458302 6.014787 6.711164 6.432404 6.468718 2.300960 3.745932 6.323778 5.657523 5.765621 6.395022 5.996953 0.000000 6.080028 6.866213 3.448100 4.115446 4.432335 2.133241 4.119138 5.358587 4.783834 2.749385 5.889254 5.377019 1.102669 5.464998 5.606948 6.661308 5.085644 6.813401 6.554134 7.808651 6.116122 6.064279 7.880861 6.785510 3.590137 2.697008 6.527463 6.337914 6.233710 6.195847 5.371586 1.778452 0.000000 6.563007 6.834201 2.918837 3.017501 4.180745 2.184596 4.384711 4.434755 3.307900 3.358703 5.428237 5.821188 1.107547 4.925633 3.933212 5.562636 3.752593 6.317477 4.814895 6.827981 4.669912 6.321924 7.155587 5.141404 2.432602 3.775403 6.224346 5.909111 5.467972 6.548515 6.136624 1.787757 1.780523 0.000000 7.534379 7.053473 2.825057 2.710444 3.465821 3.409509 4.239013 2.177087 4.224520 4.211620 3.983348 5.456187 3.848616 1.097046 4.940903 3.431529 5.229628 2.176229 6.342234 3.913326 6.570917 6.638519 3.441668 7.050565 2.633924 5.045287 4.924353 3.512464 4.456697 5.434125 5.880899 3.295625 4.695105 4.457740 0.000000 8.982079 8.125443 4.156507 2.728634 5.225295 4.917731 6.363585 3.075502 2.181068 6.203795 5.445155 7.769022 4.738563 4.163535 1.097475 3.133826 3.435186 5.053570 2.174053 4.243792 3.913519 8.186285 5.091375 3.440336 2.592267 7.103174 6.479450 5.544349 4.880036 8.024266 8.520604 4.615063 5.779136 4.157153 4.630252 0.000000 8.258042 6.799374 3.933969 2.826350 4.262975 5.253811 5.657466 2.176550 2.610277 6.151174 3.682696 6.742607 5.848313 3.433944 2.718619 1.094841 3.398418 3.917923 3.551937 2.175095 4.092890 7.132101 3.440653 4.162727 3.581290 7.224506 4.614975 3.553516 2.953224 6.640631 7.684469 5.846242 6.926857 5.644512 4.339460 2.842088 0.000000 4.927248 4.007412 2.534612 2.806546 2.615586 3.223327 3.329221 3.913385 2.177440 3.641405 3.014286 4.346431 4.112859 5.021809 3.435149 4.343620 1.094979 6.203232 3.919382 5.669125 2.176456 4.191495 6.482351 3.442259 3.610105 4.514126 3.523554 3.945738 2.541420 4.820091 5.230405 4.857206 4.835810 3.837784 5.171678 4.343638 3.947440 0.000000 9.378411 8.553649 5.053736 4.715461 5.296119 5.849916 6.169193 3.450139 6.029977 6.475038 5.182461 7.071435 6.343640 2.174928 6.491952 3.918916 7.081757 1.095810 7.830503 3.437474 8.327040 8.299836 2.181546 8.661874 4.798142 7.304435 5.986801 4.255954 5.617976 6.687794 7.524679 5.701774 7.170679 6.899957 2.503373 5.992889 5.013720 7.094631 0.000000 9.890554 8.912778 5.932341 4.720016 6.813147 6.617942 7.885883 5.259318 3.451186 7.775138 6.884939 9.168130 6.427185 6.521042 2.174693 4.946756 3.920410 7.355130 1.095827 6.001790 3.437497 9.201325 7.133936 2.181908 4.779894 8.610782 7.748417 7.215984 6.041714 9.501465 10.000467 6.583076 7.332403 5.560331 7.030992 2.498501 4.163908 5.015101 8.359128 0.000000 9.958422 8.332181 5.740851 4.777227 5.839501 7.080063 7.209222 3.444101 5.024863 7.869264 4.942420 8.095671 7.719605 3.912203 5.006740 2.175480 5.850761 3.437686 5.799424 1.095842 6.540239 8.688203 2.178422 6.521365 5.374248 8.943724 5.721525 4.277782 4.504357 7.689995 8.996277 7.471207 8.792806 7.717103 5.009115 4.746484 2.497597 6.247599 4.346617 6.141661 0.000000 6.433482 5.416763 4.930777 4.761687 5.086944 5.480899 5.720945 5.780894 3.443889 5.937337 5.165610 6.519761 5.989491 7.092986 3.911716 5.776106 2.174246 8.178530 3.437449 7.067058 1.095690 5.927089 8.172218 2.178782 5.401043 6.643364 5.503524 6.059495 4.357066 6.999155 7.396970 6.762679 6.625543 5.336650 7.395087 5.009168 4.968745 2.497296 9.173007 4.347125 7.346640 0.000000 10.455617 9.115971 6.177347 5.485713 6.260809 7.324336 7.429087 3.941882 6.339536 8.012053 5.585396 8.246605 7.927245 3.442073 6.527055 3.446150 7.329912 2.183429 7.626230 2.181264 8.323576 9.204267 1.095740 8.460597 5.842811 8.990164 6.335120 4.596566 5.641896 7.720784 8.940365 7.428949 8.904613 8.226154 4.348053 6.048471 4.345720 7.524083 2.516685 8.009797 2.513821 9.161656 0.000000 8.849003 7.820262 6.234803 5.480453 6.771152 6.850253 7.646878 6.307546 3.943174 7.683854 6.783783 8.677127 6.946030 7.694776 3.442165 6.028121 3.447255 8.658848 2.183052 7.217316 2.181420 8.296547 8.454526 1.095704 5.852276 8.439104 7.367261 7.428187 5.843692 9.095843 9.553423 7.470694 7.698664 6.059150 8.142122 4.345884 5.069395 4.347238 9.707412 2.517200 7.314755 2.514785 9.380348 0.000000 0.996321 2.389887 5.895256 7.151340 5.030645 5.667287 4.086524 8.068507 7.188531 4.578242 5.553622 3.285410 6.796921 8.570640 8.516017 8.730861 6.179879 9.620711 8.938101 9.766300 6.747703 1.969231 10.181035 8.148762 7.789451 4.489500 4.960216 6.517818 5.911540 4.018192 3.436086 7.753246 6.721304 7.063011 8.305686 9.347571 8.613842 5.123810 10.153176 10.018248 10.395279 6.261300 11.081238 8.738933 0.000000 0.2900606 0.1805021 0.1453315 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= 270 270 272 272 272 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15387 LenP2D= 48533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.02D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 273 273 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.22374848258 -1016.30609704459 -0.082348562014 -1016.56727063162 -0.261173587026 -1015.56140709916 1.005863532456 -1016.57225473859 -1.010847639425 -1016.68105051290 -0.108795774308 -1016.68362104156 -0.002570528658 -1016.68384725382 -0.000226212268 -1016.68388298578 -0.000035731960 -1016.68389351096 -0.000010525175 -1016.68408015461 -0.000186643649 -1016.68408087641 -0.000000721805 -1016.68408070716 0.000000169252 -1016.68408094924 -0.000000242077 -1016.68408095895 -0.000000009708 -1016.68408095987 -0.000000000929 -1016.68408095999 -0.000000000120 -1016.68408096004 -0.000000000049 -1016.68408096 18 1.012551231302e+03 -6.383651488873e+03 2.346197166679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59577711e-01 8.21037638e-02 3.43260632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 6 6 6 6 6 6 6 6 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 1 1 1 1 0.024043759 0.012775776 0.016401023 -0.038788756 -0.003537500 -0.057310687 0.007526027 0.002048967 0.008654411 0.003345125 0.005195570 0.011544126 0.001401212 0.007071042 0.009408382 -0.000854688 -0.004151292 -0.006801352 -0.012260979 0.002545249 0.007029951 0.000298041 0.004368921 0.004458172 -0.000729613 -0.005892069 0.010259891 -0.007065444 -0.003460484 -0.007612056 -0.000305090 -0.007566330 -0.017577358 0.011416508 -0.017877091 0.004163708 -0.004180902 0.006507923 0.007429236 0.002495816 0.000042555 0.004961290 -0.001927512 -0.001371452 0.002151129 -0.003362806 0.005490341 -0.003749726 0.009991510 -0.002564278 -0.003537286 0.002712726 -0.008129063 0.005836506 -0.010024658 0.004076774 0.001619639 -0.005602286 -0.000031642 -0.008071467 0.006435240 0.003547583 -0.007062050 0.033559306 -0.001579946 0.036481919 -0.004475338 -0.009210366 -0.003726307 -0.004069397 0.008653263 -0.005195225 0.007890566 -0.001400776 -0.013627119 0.009364698 0.004625030 0.009450416 -0.001161453 0.000094807 0.003690723 -0.002838319 -0.005062203 -0.001094244 -0.001313797 -0.000054059 -0.000465912 0.000568804 0.004386909 -0.002128999 -0.005635805 0.002071446 -0.008067582 -0.005080195 -0.002086988 0.004368719 0.001984159 -0.000909282 -0.000575665 -0.003899514 0.003161053 0.000053121 0.002706538 0.001158725 0.003247202 -0.002341550 -0.002902588 0.004314939 -0.000038153 0.002263135 -0.000318932 0.001386807 -0.000694521 0.001578967 0.000819309 -0.004026792 0.002410569 -0.004361647 0.001985822 0.001084977 -0.002571060 -0.000226583 -0.003815945 0.002373163 0.001859932 -0.002827238 -0.002094658 -0.004455504 -0.001576725 -0.001611362 0.004262045 -0.002385356 -0.003724329 -0.001002055 -0.003071787 0.057310687 0.009446701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.69816030044 -1016.69818986384 -0.000029563405 -1016.69818925778 0.000000606065 -1016.69819013777 -0.000000879996 -1016.69819014496 -0.000000007190 -1016.69819016573 -0.000000020768 -1016.69819016625 -0.000000000521 -1016.69819016635 -0.000000000096 -1016.69819016631 0.000000000043 -1016.69819017 9 1.011536969114e+03 -6.335148524583e+03 2.322466419429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804680 -18.759628 -14.035986 -10.031103 -9.959427 -9.922434 -9.921012 -9.918718 -9.917765 -9.911448 -9.911066 -9.910722 -9.910506 -9.910099 -9.909372 -9.909136 -9.908595 -9.908435 -9.907007 -9.905339 -9.896934 -9.889840 -9.881443 -9.874113 -1.008982 -0.928501 -0.892563 -0.790591 -0.777213 -0.744397 -0.713093 -0.694263 -0.680498 -0.678254 -0.674920 -0.666361 -0.647989 -0.610212 -0.573531 -0.555850 -0.552071 -0.549033 -0.541567 -0.524375 -0.504116 -0.481463 -0.471826 -0.452114 -0.437653 -0.429299 -0.421925 -0.412378 -0.407928 -0.404964 -0.400205 -0.392029 -0.390617 -0.383441 -0.376551 -0.375018 -0.370508 -0.367226 -0.361128 -0.356974 -0.346663 -0.345276 -0.333378 -0.331413 -0.326113 -0.323194 -0.317682 -0.314911 -0.309335 -0.303462 -0.301806 -0.297532 -0.292983 -0.268844 -0.232979 -0.231224 -0.229465 -0.227883 -0.220772 -0.194168 -0.164593 -0.049873 -0.047357 -0.044982 -0.039366 -0.035930 0.006160 0.040572 0.049341 0.068159 0.081588 0.088909 0.091714 0.095204 0.104577 0.113891 0.118268 0.123562 0.127861 0.130308 0.131785 0.135313 0.136673 0.140968 0.142985 0.145294 0.152676 0.154598 0.159790 0.161897 0.167562 0.171811 0.178294 0.182708 0.184103 0.190507 0.194710 0.204589 0.207555 0.212062 0.217173 0.223265 0.226778 0.235513 0.241502 0.248671 0.252373 0.258143 0.263978 0.267300 0.275717 0.278306 0.281889 0.285559 0.295981 0.299400 0.310676 0.314932 0.323371 0.327173 0.331596 0.337160 0.341286 0.348442 0.352081 0.354353 0.361686 0.363660 0.367251 0.368989 0.372030 0.374405 0.382530 0.386776 0.394391 0.402864 0.403496 0.407044 0.412800 0.419618 0.420526 0.425577 0.431108 0.433732 0.441453 0.446050 0.459214 0.468255 0.473426 0.481269 0.484337 0.487929 0.497112 0.508082 0.513089 0.516568 0.526409 0.535505 0.547466 0.560684 0.561890 0.567704 0.586925 0.596538 0.599217 0.611471 0.616731 0.623665 0.627788 0.630971 0.639886 0.652136 0.658111 0.672128 0.689388 0.698510 0.705371 0.718332 0.722083 0.734277 0.748556 0.776957 0.783526 0.792564 0.804979 0.817122 0.831901 0.845415 0.873872 0.889403 0.901649 0.915111 0.916390 0.931798 0.940707 0.948420 0.966520 0.973451 0.980449 0.994853 1.005774 1.013889 1.018331 1.037118 1.048758 1.055150 1.069627 1.101374 1.108807 1.110176 1.116776 1.122344 1.138950 1.140552 1.146505 1.182697 1.194612 1.195532 1.202392 1.223874 1.270098 1.293428 1.332189 1.340550 1.351372 1.356930 1.385978 1.399765 1.479246 1.502441 1.521429 1.577981 1.607288 1.675527 22.296088 22.368613 22.390128 22.446225 22.512132 22.545400 22.552650 22.559664 22.569361 22.628676 22.638920 22.642782 22.655685 22.665729 22.684105 22.689565 22.703639 22.736744 22.778312 22.782005 22.801145 31.557459 41.452200 41.526979 29.116334 29.117276 22.045290 15.957905 15.956704 15.954596 15.954415 15.956762 15.955993 15.955314 15.955619 15.955668 15.955824 15.955966 15.954406 15.956007 15.954334 15.955759 15.954125 15.954257 15.956129 15.955175 15.955265 15.954294 2.511793 2.858712 1.783500 1.475769 1.492603 1.524555 1.531977 1.535891 1.597873 1.603639 1.640727 1.660996 1.383770 1.681592 1.654246 1.542674 1.544127 1.542133 1.526537 1.538212 1.412184 1.301233 0.987390 1.259350 1.328315 1.569194 1.314741 1.365749 1.495665 1.897894 1.310374 1.312509 1.350981 1.303237 1.193601 1.202908 1.284622 1.201945 1.132474 1.195524 1.360865 1.278997 1.408473 2.115618 1.066219 1.129189 1.443325 1.335619 1.380993 1.379323 1.371254 1.423594 1.390353 2.392189 1.145381 1.517917 1.811879 1.300539 1.263333 1.553871 1.304917 1.330761 1.538832 2.173528 1.419854 1.434942 1.698148 1.571434 1.472605 1.258396 1.659692 1.188417 1.186653 1.408925 1.261677 1.434935 1.497074 1.191579 1.177658 1.171737 1.235454 1.253545 1.206758 1.500429 1.264620 1.206721 1.197131 1.264243 1.347794 1.219506 1.321065 1.186171 1.738628 1.321953 1.384175 1.459033 1.613399 1.490073 1.297712 1.188012 1.128101 1.203354 1.092676 1.496538 1.219041 1.334074 1.413806 1.375468 1.484561 1.330145 1.523985 1.415726 1.403673 1.593167 1.354267 1.486080 1.754010 1.477487 1.566522 1.555949 1.432761 1.529621 1.610469 1.913519 1.861023 1.704216 1.874850 1.858532 1.699748 1.642792 2.099629 2.162061 1.730714 1.705583 1.682358 1.887943 2.182092 1.817521 1.664214 1.864673 1.850888 1.877983 2.002980 1.986217 1.915006 2.078739 2.102338 2.143809 2.179862 2.044434 2.169905 2.465502 2.067823 1.997224 2.230896 2.196463 2.146408 2.155590 1.928851 2.120256 1.945996 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0.17230 0.17706 0.51266 0.25710 0.51512 0.22421 0.50863 0.23341 0.50779 0.24460 0.51064 0.24044 0.50810 0.25923 0.50866 0.24668 0.50883 0.26779 0.50880 0.24523 0.50811 0.24916 0.51529 0.23954 0.51594 0.23877 0.51440 0.22673 0.51325 0.21122 0.51600 0.25651 0.51621 0.25569 0.51597 0.25614 0.51574 0.25366 0.51574 0.25466 0.51577 0.25445 0.47477 0.15408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C 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 H H H H -0.410555 -0.243843 -0.267182 -0.334307 0.216943 0.388135 0.255551 0.427230 0.396730 -0.574152 -0.812585 -0.637180 -0.823775 -0.369708 -0.387892 -0.384879 -0.385326 -0.240200 -0.246208 -0.245953 -0.250948 0.208087 -0.241036 -0.241237 0.230247 0.260677 0.257961 0.247616 0.248925 0.232671 0.244652 0.223381 0.245967 0.242732 0.245178 0.245288 0.258866 0.275524 0.227486 0.228098 0.227894 0.230594 0.229600 0.229780 0.371152 0.00000 -7.91032980e-01 6.48480288e-02 5.13078832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0106 0.1648 1.3041 2.4022 -133.3733 -128.6996 -140.9728 2.7013 3.3074 -2.9555 0.9752 5.6490 -6.6242 2.7013 3.3074 -2.9555 15.7186 -3.5761 43.7370 -10.7085 31.6749 -18.3066 -19.2989 9.2631 -22.2821 -8.7200 -5517.0779 -3164.4570 -1696.7563 -82.4638 -24.3348 -56.9681 20.1164 125.1699 180.5667 -1305.3279 -1275.6569 -792.9391 23.9322 19.1834 -20.2147 0 -1016.6981902 6.652E-9 3.432E-5 0.7250632,4.1998981,-4.9249613,2.008327,2.4589998,-2.1973538 C01 [X(C21H21N1O2)] -0.791033 0.064848 0.5130788 @ -0.000084557 -0.000063166 -0.000071808 -0.000024179 -0.000044150 -0.000027774 -0.000046249 -0.000009097 0.000068497 0.000008759 -0.000010178 0.000066794 0.000005798 0.000007973 -0.000112442 0.000058943 0.000075758 -0.000044781 -0.000015833 0.000045522 0.000090598 -0.000034130 0.000012523 -0.000038954 0.000066989 -0.000020332 -0.000049050 -0.000036735 -0.000096116 0.000008947 -0.000021680 0.000022275 0.000083837 0.000039056 -0.000020990 -0.000067210 0.000006254 -0.000010329 -0.000044094 0.000020169 0.000007257 0.000015158 -0.000034770 -0.000002640 0.000011967 0.000042541 0.000017158 0.000019780 -0.000004161 -0.000032921 0.000054893 0.000009164 -0.000008385 0.000026468 -0.000014637 -0.000004433 0.000016020 -0.000019906 -0.000019182 -0.000014876 -0.000002569 0.000024142 -0.000026075 0.000088146 0.000140571 0.000034324 -0.000014387 -0.000015802 -0.000004419 0.000004620 0.000019479 -0.000027684 0.000024319 0.000007948 -0.000046840 0.000025018 -0.000000378 0.000026929 0.000002574 0.000004205 -0.000023035 -0.000002763 -0.000026609 0.000003077 -0.000016732 0.000005053 -0.000015183 -0.000010618 -0.000004464 0.000037511 -0.000000444 -0.000020745 -0.000006839 -0.000003392 -0.000003712 0.000005740 -0.000001070 0.000017527 0.000007670 -0.000007165 0.000033833 0.000012045 0.000003838 -0.000001848 0.000014257 -0.000010410 0.000000792 0.000002026 -0.000006305 0.000003564 -0.000009222 0.000008150 -0.000014596 -0.000014178 0.000003091 -0.000006548 0.000012871 -0.000013022 -0.000002324 -0.000002732 -0.000007006 0.000002552 -0.000003385 0.000010087 0.000001653 -0.000007368 -0.000005569 -0.000009531 0.000006059 0.000001573 0.000009677 -0.000006012 0.000009201 -0.000010987 0.000038494 298.2301999999998 AuxInfo=1/0/N:13,11,23,24,18,20,19,21,14,16,15,17,10,12,6,5,8,9,7,22,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45OO1NCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s6;s8;s9;s8;s9;s14;s15;s16;s17;s1s2s12;s18s20;s19s21;s4;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000206056 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:13,11,23,24,18,20,19,21,14,16,15,17,10,12,6,5,8,9,7,22,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45OO1NCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s6;s8;s9;s8;s9;s14;s15;s16;s17;s1s2s12;s18s20;s19s21;s4;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18891.inp" -scrdir="/scratch/" chk=000206056-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 000206056 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 16 16 14 12 12 12 12 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000054 0.095435 0.020759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.563563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1984.4469121607 282 660 282 85 85 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:13,11,23,24,18,20,19,21,14,16,15,17,10,12,6,5,8,9,7,22,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45OO1NCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s6;s8;s9;s8;s9;s14;s15;s16;s17;s1s2s12;s18s20;s19s21;s4;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321122 0.000000 5.277414 4.829035 0.000000 6.625039 5.916447 1.482754 0.000000 4.393926 3.641898 1.413321 2.596574 0.000000 4.986898 5.181207 1.412552 2.542192 2.309304 0.000000 3.297348 3.234458 2.265050 3.711218 1.405804 2.296790 0.000000 7.495733 6.499301 2.507404 1.545182 3.128586 3.717004 4.406321 0.000000 6.858965 5.981223 2.519942 1.538325 3.382558 3.424921 4.473435 2.606241 0.000000 3.789964 4.351408 2.263107 3.684292 2.302845 1.396952 1.439975 4.680466 4.488239 0.000000 5.047337 3.593961 2.581831 3.165813 1.505110 3.756581 2.624254 3.126590 3.709617 3.777431 0.000000 2.421689 2.482688 3.741657 5.137520 2.606190 3.765699 1.517929 5.662796 5.803152 2.634593 3.240375 0.000000 6.167276 6.569858 2.565650 3.040210 3.748524 1.503736 3.773665 4.299041 3.773823 2.623751 5.117813 5.194824 0.000000 7.870915 7.067978 3.033871 2.540663 3.555683 3.975868 4.607812 1.418998 3.897123 4.817034 3.681028 5.784823 4.508981 0.000000 8.232193 7.325555 3.810219 2.545760 4.762176 4.602298 5.872607 3.223580 1.419939 5.786951 4.966907 7.220230 4.596075 4.498885 0.000000 8.260036 6.917597 3.655448 2.604313 4.004789 4.972016 5.388363 1.413978 2.991113 5.866304 3.492082 6.494459 5.583119 2.438704 3.263563 0.000000 6.007084 5.055657 2.899505 2.589693 3.339158 3.666341 4.236049 3.692351 1.415184 4.395796 3.613453 5.366907 4.248214 4.960878 2.440067 3.958183 0.000000 8.911673 7.940006 4.367986 3.853296 4.651209 5.340691 5.700175 2.460335 5.062377 6.065567 4.437112 6.691566 5.887964 1.410524 5.501291 2.823123 6.119476 0.000000 8.802378 7.827023 4.964419 3.855122 5.786639 5.680806 6.837773 4.546384 2.461839 6.775877 5.891015 8.095401 5.637850 5.870536 1.410950 4.349585 2.824634 6.810729 0.000000 9.259879 7.808131 4.822156 3.895989 5.004516 6.120998 6.350192 2.455715 4.402854 6.931094 4.281974 7.316191 6.748513 2.816386 4.545773 1.414202 5.339276 2.442388 5.552120 0.000000 6.766073 5.755396 4.305115 3.883941 4.684899 4.953897 5.496181 4.889627 2.456248 5.635040 4.803243 6.496032 5.359770 6.232303 2.816063 4.890925 1.414526 7.319705 2.441966 6.217388 0.000000 1.404919 1.251954 4.479671 5.771678 3.361135 4.540340 2.502650 6.450844 6.063777 3.477195 3.759813 1.522135 5.911720 6.843700 7.464297 7.108483 5.283331 7.792237 8.106012 8.028066 6.154974 0.000000 9.562660 8.284961 5.116903 4.390085 5.282943 6.281305 6.491050 2.846144 5.271567 7.022939 4.704505 7.409940 6.883790 2.448104 5.525379 2.452390 6.282477 1.415565 6.679902 1.412578 7.318335 8.344524 0.000000 8.155534 7.141101 5.168982 4.384839 5.759561 5.833524 6.683870 5.243611 2.847470 6.717133 5.825818 7.785792 5.973323 6.622285 2.448229 5.060015 2.453676 7.624901 1.415272 6.314834 1.412563 7.537576 7.497571 0.000000 7.222236 6.791587 2.062060 1.108038 3.404185 2.563658 4.288939 2.120875 2.129009 3.904264 4.184015 5.785558 2.491527 2.726823 2.710745 3.274012 3.300407 4.064348 4.057059 4.450830 4.473404 6.509323 4.772502 4.782317 0.000000 3.673572 4.796529 3.316806 4.686526 3.355124 2.215382 2.262641 5.717414 5.441070 1.089383 4.792948 2.996446 2.999076 5.761513 6.692480 6.937094 5.283328 6.990608 7.628311 7.990480 6.428694 3.747838 8.020306 7.519546 4.769964 0.000000 4.506457 2.799661 3.452364 4.215255 2.137690 4.428105 2.755674 4.220991 4.642190 4.119816 1.102274 2.817194 5.876419 4.685012 5.923278 4.496190 4.290227 5.329665 6.729975 5.165021 5.346755 3.124667 5.551898 6.486056 5.219755 5.012315 0.000000 5.942136 4.532761 3.016014 3.362385 2.182963 4.241149 3.293371 2.811280 4.155293 4.369457 1.105836 3.883013 5.515117 3.072396 5.264211 3.091795 4.371574 3.555742 6.305769 3.572048 5.580824 4.639126 3.786976 6.444071 4.304355 5.383684 1.794307 0.000000 5.558099 3.907870 2.874448 3.039264 2.179328 4.158206 3.400616 3.048641 3.143336 4.400247 1.105149 4.096595 5.378335 3.969218 4.292698 3.071958 2.935933 4.722352 5.059533 3.997251 3.970410 4.314010 4.738924 4.928346 4.141854 5.440355 1.772071 1.778381 0.000000 3.249730 2.696343 4.123787 5.394911 2.820213 4.427573 2.173103 5.623789 6.136527 3.467181 2.984058 1.103937 5.900227 5.646527 7.529032 6.322443 5.788656 6.352093 8.445441 6.961865 6.937982 2.130116 6.980266 8.191341 6.132103 3.944379 2.369315 3.414333 3.944285 0.000000 2.456947 3.307036 4.391416 5.850136 3.453729 4.103324 2.161134 6.414696 6.618069 2.788563 4.250802 1.101755 5.394451 6.371989 8.023243 7.364688 6.239413 7.274893 8.937311 8.161311 7.377823 2.148760 8.126465 8.658445 6.352277 2.760333 3.876627 4.785980 5.148796 1.790811 0.000000 7.065122 7.366960 2.948096 3.118673 4.206222 2.190064 4.385630 4.091917 4.095560 3.345379 5.470385 5.821034 1.108873 4.049035 4.730802 5.427702 4.867882 5.349234 5.902214 6.458302 6.014788 6.711164 6.432404 6.468718 2.300961 3.745932 6.323778 5.657523 5.765621 6.395022 5.996952 0.000000 6.080028 6.866214 3.448100 4.115447 4.432336 2.133241 4.119139 5.358587 4.783835 2.749384 5.889254 5.377019 1.102669 5.464998 5.606948 6.661309 5.085644 6.813401 6.554135 7.808652 6.116123 6.064279 7.880861 6.785510 3.590138 2.697008 6.527463 6.337915 6.233711 6.195847 5.371585 1.778452 0.000000 6.563006 6.834202 2.918837 3.017501 4.180745 2.184597 4.384711 4.434755 3.307901 3.358703 5.428237 5.821188 1.107547 4.925633 3.933212 5.562636 3.752594 6.317477 4.814895 6.827981 4.669912 6.321924 7.155588 5.141403 2.432602 3.775403 6.224346 5.909111 5.467972 6.548516 6.136624 1.787757 1.780524 0.000000 7.534379 7.053474 2.825057 2.710444 3.465821 3.409509 4.239014 2.177087 4.224520 4.211620 3.983348 5.456187 3.848616 1.097046 4.940902 3.431529 5.229628 2.176229 6.342233 3.913327 6.570917 6.638519 3.441668 7.050564 2.633924 5.045288 4.924353 3.512464 4.456697 5.434126 5.880900 3.295624 4.695104 4.457740 0.000000 8.982079 8.125443 4.156507 2.728633 5.225294 4.917731 6.363585 3.075501 2.181069 6.203795 5.445155 7.769022 4.738563 4.163534 1.097475 3.133826 3.435187 5.053569 2.174054 4.243792 3.913519 8.186285 5.091375 3.440336 2.592267 7.103175 6.479450 5.544349 4.880036 8.024266 8.520604 4.615063 5.779137 4.157154 4.630251 0.000000 8.258043 6.799375 3.933969 2.826350 4.262975 5.253811 5.657466 2.176550 2.610277 6.151174 3.682697 6.742607 5.848313 3.433943 2.718619 1.094841 3.398418 3.917922 3.551937 2.175095 4.092890 7.132102 3.440652 4.162727 3.581290 7.224507 4.614975 3.553516 2.953225 6.640631 7.684469 5.846242 6.926858 5.644513 4.339460 2.842087 0.000000 4.927247 4.007412 2.534612 2.806546 2.615585 3.223327 3.329221 3.913385 2.177440 3.641405 3.014286 4.346431 4.112859 5.021809 3.435149 4.343620 1.094979 6.203232 3.919382 5.669126 2.176456 4.191495 6.482351 3.442258 3.610106 4.514127 3.523553 3.945738 2.541419 4.820091 5.230404 4.857206 4.835811 3.837784 5.171678 4.343638 3.947441 0.000000 9.378411 8.553649 5.053736 4.715462 5.296119 5.849916 6.169193 3.450139 6.029977 6.475038 5.182461 7.071436 6.343640 2.174928 6.491952 3.918916 7.081758 1.095811 7.830503 3.437474 8.327041 8.299836 2.181546 8.661873 4.798142 7.304435 5.986801 4.255954 5.617976 6.687794 7.524679 5.701774 7.170679 6.899957 2.503373 5.992889 5.013720 7.094631 0.000000 9.890554 8.912779 5.932341 4.720016 6.813148 6.617943 7.885884 5.259318 3.451186 7.775137 6.884940 9.168131 6.427185 6.521042 2.174694 4.946756 3.920411 7.355130 1.095827 6.001791 3.437497 9.201326 7.133936 2.181909 4.779894 8.610783 7.748417 7.215984 6.041714 9.501465 10.000466 6.583077 7.332404 5.560332 7.030992 2.498502 4.163909 5.015101 8.359128 0.000000 9.958422 8.332181 5.740852 4.777227 5.839501 7.080063 7.209222 3.444102 5.024863 7.869264 4.942421 8.095672 7.719606 3.912203 5.006740 2.175480 5.850761 3.437686 5.799424 1.095842 6.540240 8.688204 2.178422 6.521365 5.374249 8.943724 5.721525 4.277783 4.504357 7.689995 8.996277 7.471207 8.792806 7.717103 5.009115 4.746483 2.497597 6.247600 4.346618 6.141661 0.000000 6.433482 5.416763 4.930776 4.761687 5.086943 5.480899 5.720944 5.780894 3.443889 5.937337 5.165610 6.519761 5.989491 7.092986 3.911716 5.776106 2.174246 8.178529 3.437448 7.067058 1.095690 5.927089 8.172218 2.178782 5.401043 6.643364 5.503523 6.059495 4.357066 6.999155 7.396969 6.762679 6.625544 5.336650 7.395087 5.009168 4.968745 2.497296 9.173006 4.347125 7.346640 0.000000 10.455617 9.115971 6.177347 5.485713 6.260809 7.324335 7.429087 3.941882 6.339536 8.012053 5.585397 8.246606 7.927245 3.442073 6.527055 3.446150 7.329912 2.183429 7.626231 2.181265 8.323576 9.204267 1.095740 8.460597 5.842811 8.990164 6.335120 4.596566 5.641896 7.720783 8.940365 7.428949 8.904613 8.226154 4.348053 6.048470 4.345720 7.524083 2.516684 8.009798 2.513821 9.161656 0.000000 8.849004 7.820263 6.234803 5.480452 6.771152 6.850254 7.646878 6.307546 3.943175 7.683854 6.783783 8.677128 6.946031 7.694776 3.442165 6.028121 3.447255 8.658848 2.183053 7.217316 2.181420 8.296548 8.454526 1.095705 5.852277 8.439104 7.367261 7.428188 5.843692 9.095844 9.553422 7.470694 7.698665 6.059150 8.142121 4.345885 5.069396 4.347238 9.707413 2.517200 7.314755 2.514785 9.380349 0.000000 0.996321 2.389887 5.895257 7.151341 5.030645 5.667288 4.086524 8.068507 7.188531 4.578242 5.553622 3.285410 6.796921 8.570640 8.516017 8.730861 6.179879 9.620711 8.938101 9.766301 6.747703 1.969231 10.181035 8.148761 7.789452 4.489501 4.960217 6.517818 5.911541 4.018193 3.436086 7.753247 6.721304 7.063011 8.305687 9.347571 8.613843 5.123811 10.153176 10.018249 10.395279 6.261300 11.081238 8.738933 0.000000 C21H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:13,11,23,24,18,20,19,21,14,16,15,17,10,12,6,5,8,9,7,22,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1/rA:45OO1NCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6s7;s5;s7;s6;s8;s9;s8;s9;s14;s15;s16;s17;s1s2s12;s18s20;s19s21;s4;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2900606 0.1805021 0.1453315 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= 17391 NPrTT= 88977 LenC2= 15387 LenP2D= 48533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.02D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.25870371858 -1016.29729294972 -0.038589231136 -1016.55276337665 -0.255470426931 -1015.52028958535 1.032473791296 -1016.59388033240 -1.073590747048 -1016.69348041123 -0.099600078831 -1016.69782599723 -0.004345585998 -1016.69805024561 -0.000224248377 -1016.69810851217 -0.000058266566 -1016.69811793460 -0.000009422426 -1016.69815056904 -0.000032634443 -1016.69815126404 -0.000000694994 -1016.69815112482 0.000000139217 -1016.69815149279 -0.000000367972 -1016.69815153171 -0.000000038922 -1016.69815153295 -0.000000001234 -1016.69815153330 -0.000000000349 -1016.69815153332 -0.000000000022 -1016.69815153336 -0.000000000041 -1016.69815153 19 1.011537199583e+03 -6.335148758839e+03 2.322466495562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490349. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.04D+02 8.34D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.21D+02 2.57D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.21D-01 5.56D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.59D-04 8.54D-04. 93 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.22D-08 1.58D-05. 10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.47D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.28D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.303 5.787 237.885 14.457 -9.960 197.689 444.487 4.227 416.963 39.645 -36.105 392.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6136.500S 2017-11-15T08:29:43.000+01:00 -18.80468 -18.75963 -14.03598 -10.03110 -9.95942 -9.92243 -9.92101 -9.91872 -9.91774 -9.91145 -9.91107 -9.91073 -9.91051 -9.91011 -9.90938 -9.90914 -9.90859 -9.90844 -9.90701 -9.90534 -9.89693 -9.88980 -9.88144 -9.87410 -1.00898 -0.92850 -0.89256 -0.79059 -0.77722 -0.74440 -0.71309 -0.69426 -0.68050 -0.67825 -0.67492 -0.66636 -0.64799 -0.61021 -0.57353 -0.55585 -0.55207 -0.54903 -0.54157 -0.52438 -0.50411 -0.48146 -0.47183 -0.45211 -0.43765 -0.42930 -0.42193 -0.41238 -0.40793 -0.40496 -0.40021 -0.39203 -0.39062 -0.38344 -0.37655 -0.37502 -0.37051 -0.36722 -0.36113 -0.35697 -0.34666 -0.34528 -0.33338 -0.33141 -0.32611 -0.32320 -0.31768 -0.31491 -0.30933 -0.30346 -0.30181 -0.29753 -0.29298 -0.26885 -0.23298 -0.23122 -0.22947 -0.22788 -0.22077 -0.19416 -0.16459 -0.04987 -0.04735 -0.04498 -0.03937 -0.03593 0.00617 0.04057 0.04934 0.06816 0.08159 0.08890 0.09170 0.09521 0.10458 0.11390 0.11829 0.12357 0.12786 0.13030 0.13179 0.13531 0.13667 0.14097 0.14298 0.14531 0.15266 0.15460 0.15979 0.16189 0.16757 0.17182 0.17829 0.18272 0.18411 0.19052 0.19471 0.20459 0.20754 0.21206 0.21718 0.22327 0.22677 0.23554 0.24152 0.24867 0.25238 0.25814 0.26397 0.26730 0.27571 0.27832 0.28189 0.28556 0.29599 0.29940 0.31069 0.31499 0.32338 0.32717 0.33159 0.33719 0.34131 0.34847 0.35210 0.35436 0.36168 0.36367 0.36726 0.36898 0.37203 0.37441 0.38251 0.38677 0.39440 0.40284 0.40351 0.40707 0.41283 0.41964 0.42056 0.42553 0.43111 0.43379 0.44144 0.44609 0.45924 0.46824 0.47345 0.48125 0.48436 0.48794 0.49714 0.50811 0.51311 0.51658 0.52643 0.53549 0.54746 0.56070 0.56189 0.56771 0.58693 0.59656 0.59923 0.61148 0.61674 0.62368 0.62780 0.63097 0.63987 0.65215 0.65811 0.67214 0.68939 0.69855 0.70538 0.71833 0.72208 0.73429 0.74853 0.77694 0.78355 0.79256 0.80499 0.81711 0.83191 0.84541 0.87388 0.88939 0.90164 0.91511 0.91639 0.93181 0.94071 0.94841 0.96653 0.97345 0.98044 0.99485 1.00578 1.01389 1.01836 1.03712 1.04875 1.05516 1.06962 1.10137 1.10880 1.11018 1.11676 1.12234 1.13897 1.14056 1.14649 1.18270 1.19460 1.19553 1.20239 1.22388 1.27010 1.29343 1.33220 1.34057 1.35137 1.35693 1.38598 1.39975 1.47924 1.50244 1.52143 1.57798 1.60730 1.67555 22.29609 22.36862 22.39012 22.44623 22.51214 22.54540 22.55265 22.55966 22.56936 22.62868 22.63892 22.64278 22.65569 22.66573 22.68410 22.68956 22.70365 22.73675 22.77831 22.78200 22.80117 31.55746 41.45220 41.52698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N C C C C C C C C 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 H H H H -0.410589 -0.243863 -0.267400 -0.334287 0.217372 0.388245 0.255702 0.427245 0.396954 -0.574421 -0.812653 -0.637270 -0.823858 -0.369724 -0.388019 -0.384835 -0.385482 -0.240181 -0.246228 -0.245948 -0.250947 0.208149 -0.241096 -0.241232 0.230231 0.260742 0.257945 0.247620 0.248922 0.232660 0.244629 0.223380 0.245975 0.242741 0.245179 0.245312 0.258861 0.275573 0.227465 0.228106 0.227875 0.230598 0.229618 0.229774 0.371156 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 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.039433 -0.243863 -0.267400 -0.104055 0.217372 0.388245 0.255702 0.427245 0.396954 -0.313679 -0.058166 -0.159981 -0.111762 -0.124546 -0.142707 -0.125975 -0.109909 -0.012716 -0.018122 -0.018072 -0.020349 0.208149 -0.011478 -0.011457 0.00000 -7.94257425e-01 8.94650703e-02 5.03834320e-01 2.54303239e+02 5.78697525e+00 2.37885160e+02 1.44572110e+01 -9.96043501e+00 1.97689407e+02 -5.8269 -3.9529 -0.0001 0.0005 0.0007 4.8246 20.1206 27.3706 30.1005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0631 27.3560 29.9456 33.8890 42.4375 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