Gaussian 09 GINC-KIMIK2025 CBGUSER 000076845 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.21769999999975 0 1 AuxInfo=1/0/N:21,23,24,15,16,17,18,19,20,22,25,26,11,8,9,10,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s12;s13;s15;s6s18s21;s16;s17;s4s19s23;s5s20s24;s15;s16;s17;s18;s19;s20;s21;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21652.inp" -scrdir="/scratch/" chk=000076845.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076845 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 7 14 12 13 14 25 38 26 39 22 36 37 8 9 10 11 15 12 16 13 17 14 18 19 20 21 27 23 28 24 29 22 30 25 31 26 32 22 33 25 34 26 35 1.4631 1.3716 1.3738 1.3739 1.2146 1.3605 0.9726 1.3606 0.9726 1.4119 1.0113 1.0113 1.4948 1.516 1.5159 1.3834 1.3861 1.3995 1.4062 1.3996 1.4062 1.4549 1.3827 1.3989 1.399 1.3979 1.0849 1.3958 1.0871 1.3961 1.0871 1.3951 1.0849 1.3926 1.0877 1.3925 1.0876 1.4051 1.0877 1.3914 1.0867 1.3914 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 25 26 22 22 36 1 1 1 8 8 9 7 7 11 7 7 12 7 7 13 8 8 14 2 2 9 2 2 10 1 1 3 8 8 21 9 9 23 10 10 24 11 11 22 12 12 25 13 13 26 15 15 22 6 6 18 16 16 25 17 17 26 4 4 19 5 5 20 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 14 13 38 39 36 37 37 8 9 10 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 9 19 19 10 20 20 3 11 11 21 27 27 23 28 28 24 29 29 22 30 30 25 31 31 26 32 32 22 33 33 18 21 21 25 34 34 26 35 35 19 23 23 20 24 24 113.2167 118.5025 108.9357 108.9162 120.0041 120.0135 119.9824 101.596 108.1699 108.1667 112.9328 112.943 112.2696 109.799 130.0242 120.1768 119.9843 121.6963 118.303 119.9831 121.6961 118.3046 109.1586 122.7505 128.0909 123.5445 115.6723 120.783 123.5425 115.6805 120.7768 126.9312 106.2296 126.8391 118.3912 121.242 120.3667 120.9145 120.6358 118.4486 120.9162 120.6333 118.4495 117.413 121.1457 121.4413 120.1502 119.6556 120.1936 120.1568 120.0343 119.8084 120.6991 119.0128 120.2881 119.8008 119.6299 120.5693 120.0297 119.5926 120.3772 120.023 119.2181 120.7585 120.0773 120.1053 119.8173 120.1012 120.0781 119.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 13 13 12 12 38 38 39 39 36 36 37 37 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 2 2 9 9 2 2 10 10 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 15 15 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 24 7 7 7 14 14 12 12 13 13 25 25 26 26 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 25 25 25 25 26 26 26 26 8 9 10 3 11 9 19 10 20 19 23 20 24 18 21 18 21 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 21 27 21 27 2 19 2 19 23 28 23 28 2 20 2 20 24 29 24 29 1 3 1 3 22 30 22 30 25 31 25 31 26 32 26 32 22 33 22 33 25 34 25 34 26 35 26 35 6 21 6 21 4 23 4 23 5 24 5 24 6 18 6 18 4 19 4 19 5 20 5 20 0.0125 119.0899 -119.0752 -179.9551 -0.0158 -10.3959 169.7627 10.4195 -169.7395 0.0619 179.9762 179.9948 0.0083 0.018 -179.9632 179.9731 -0.0081 -0.0041 179.996 -115.6284 64.3716 115.6211 -64.3789 132.0484 -49.4554 -116.3239 62.1723 12.7739 -168.7299 -132.0285 49.463 116.3403 -62.1682 -12.7521 168.7394 -0.0049 179.9828 179.995 -0.0173 -179.9887 0.0041 0.0113 -179.9959 -1.7971 178.0365 179.6561 -0.5103 -178.3531 1.276 0.1675 179.7966 1.752 -178.0811 -179.6893 0.4776 178.3848 -1.243 -0.1479 -179.7757 0.0125 179.9519 -179.9743 -0.035 0.0072 -179.9833 179.9925 0.002 -179.6478 0.0836 0.5061 -179.7625 179.6698 -0.0739 -0.4845 179.7718 0.0036 179.9907 -179.9892 -0.0022 0.1833 179.9445 -179.4538 0.3074 -0.1784 -179.9434 179.4574 -0.3076 -179.9729 0.0081 0.0176 179.9985 179.7688 -0.1456 0.0389 -179.8756 -179.8372 0.1492 -0.093 179.8935 179.9675 -0.0136 -0.0194 179.9995 179.8906 -0.195 0.1313 -179.9542 -179.8352 0.1783 -0.0739 179.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 14365 LenP2D= 45908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.01111 0.01349 0.01494 0.01534 0.01535 0.01618 0.01723 0.01756 0.01932 0.01936 0.02010 0.02053 0.02061 0.02065 0.02080 0.02097 0.02102 0.02117 0.02134 0.02143 0.02148 0.02169 0.02171 0.02180 0.02183 0.02195 0.02199 0.02202 0.02206 0.02215 0.02219 0.02238 0.04622 0.04829 0.07685 0.13153 0.13477 0.14364 0.15952 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16003 0.16006 0.16045 0.17037 0.19885 0.22004 0.22470 0.22529 0.22716 0.23504 0.23541 0.23928 0.24529 0.24585 0.24637 0.24713 0.24934 0.24998 0.25052 0.25067 0.25240 0.28830 0.30376 0.30500 0.31583 0.34690 0.35090 0.35092 0.35115 0.35151 0.35163 0.35203 0.35238 0.35413 0.35447 0.38137 0.39205 0.41326 0.41719 0.41802 0.41940 0.42937 0.43696 0.44741 0.45022 0.45727 0.45747 0.45754 0.45920 0.46012 0.46062 0.46276 0.46790 0.47012 0.47403 0.47406 0.47928 0.48884 0.49708 0.52837 0.52843 0.52911 0.53549 0.95667 RFO step: Lambda=-3.48578512D-07. 1 2 0.00123933 0.00000076 0.00000935 0.00000934 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 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 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 2.97474 2.67812 2.65943 2.65984 2.35552 2.64921 1.86953 2.65041 1.86923 2.63265 1.91954 1.91928 2.88096 2.86093 2.86245 2.66091 2.66042 2.67397 2.68359 2.68013 2.67728 2.81619 2.65311 2.66550 2.65963 2.66402 2.06948 2.64915 2.06908 2.65427 2.06896 2.69239 2.07078 2.66287 2.07016 2.65796 2.06351 2.70926 2.07297 2.68048 2.06525 2.68510 2.07269 1.92344 2.06382 1.94144 1.93610 2.10798 2.11228 2.06285 1.76873 1.85795 1.85544 2.00323 2.00350 1.95217 1.93741 2.26173 2.08405 2.11442 2.12152 2.04492 2.11622 2.11967 2.04485 1.91326 2.14467 2.22525 2.14195 2.00568 2.13551 2.13692 2.00845 2.13778 2.13944 1.88194 2.26180 2.07671 2.11113 2.09534 2.12881 2.07192 2.08241 2.12647 2.07262 2.08405 2.06291 2.09570 2.12457 2.07224 2.07467 2.13627 2.07215 2.10372 2.10731 2.12175 2.08591 2.07553 2.10863 2.09828 2.07628 2.07996 2.12552 2.07766 2.08045 2.09899 2.10372 2.14298 2.03531 2.10488 2.03720 2.14136 2.10461 0.00185 2.10191 -2.09751 3.13840 -0.00253 0.11804 -3.01298 -0.11771 3.01539 -0.03259 3.11519 3.11614 -0.03251 0.00629 -3.13525 3.13443 -0.00712 -0.00043 3.13817 -1.99447 1.14412 1.99077 -1.15382 1.74933 -1.31699 -2.59250 0.62437 -0.27028 2.94659 -1.75056 1.31381 2.59266 -0.62616 0.27058 -2.94824 -0.00105 3.13915 -3.14000 0.00021 -3.13848 0.00155 -0.00010 3.13993 0.08978 -3.06316 -3.12391 0.00634 3.06316 -0.06819 -0.00603 -3.13738 -0.09002 3.06070 3.12561 -0.00685 -3.06097 0.07058 0.00642 3.13798 0.00226 -3.13861 -3.13787 0.00445 -0.00054 -3.14047 3.13941 -0.00052 3.13248 -0.00725 0.00141 -3.13832 -3.13396 0.00838 -0.00087 3.14147 0.00034 3.14031 -3.13971 0.00027 -0.00199 -3.13293 3.12930 -0.00164 0.00162 3.13485 -3.12987 0.00336 -3.14080 0.00074 -0.00090 3.14065 3.13825 -0.00977 -0.00528 3.12988 -3.13920 0.00929 0.00164 -3.13305 3.14088 -0.00066 0.00090 -3.14065 -3.13755 0.01009 -0.00631 3.14133 3.13921 -0.00970 0.00601 3.14028 0.00008 -0.00030 0.00006 0.00008 0.00021 0.00007 0.00001 0.00007 0.00001 -0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00006 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00008 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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-0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00026 -0.00044 0.00016 -0.00002 0.00068 0.00032 0.00026 -0.00009 0.00033 0.00058 -0.00024 0.00002 -0.00089 -0.00050 -0.00032 0.00007 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00029 -0.00011 -0.00011 0.00006 0.00040 0.00011 0.00016 -0.00013 0.00003 0.00004 -0.00001 0.00000 -0.00035 -0.00025 0.00000 0.00011 0.00044 0.00025 0.00005 -0.00014 -0.00004 -0.00001 -0.00002 0.00002 0.00025 0.00002 0.00007 -0.00016 -0.00026 -0.00004 0.00003 0.00025 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00021 -0.00011 0.00011 -0.00002 -0.00025 0.00017 -0.00006 0.00003 -0.00085 0.00014 0.00019 0.00028 0.00016 0.00003 0.00016 0.00003 -0.00014 0.00001 0.00001 0.00021 -0.00003 -0.00005 0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00006 -0.00013 -0.00003 -0.00006 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00009 0.00000 -0.00008 -0.00004 0.00005 -0.00004 0.00000 0.00002 -0.00005 -0.00001 -0.00013 -0.00002 0.00003 -0.00009 -0.00018 -0.00015 0.00008 0.00012 -0.00019 -0.00007 0.00002 -0.00001 -0.00007 -0.00006 0.00018 -0.00011 0.00014 -0.00003 0.00012 -0.00004 -0.00005 0.00015 -0.00006 -0.00005 -0.00015 0.00003 0.00011 0.00013 -0.00019 0.00006 0.00010 -0.00014 0.00004 -0.00003 0.00029 -0.00026 0.00000 0.00009 -0.00009 0.00004 -0.00004 0.00000 0.00009 -0.00008 -0.00001 0.00003 -0.00002 -0.00001 -0.00010 0.00009 0.00001 -0.00009 0.00016 -0.00006 0.00005 0.00005 -0.00010 0.00003 0.00006 -0.00009 -0.00010 0.00018 -0.00008 -0.00014 0.00015 -0.00001 0.00001 -0.00015 0.00015 -0.00019 0.00004 0.00016 -0.00004 -0.00015 0.00006 -0.00003 0.00005 -0.00115 -0.00097 0.00110 0.00084 0.00042 0.00052 0.00153 0.00150 -0.00005 -0.00007 0.00011 0.00009 0.00002 0.00004 0.00008 0.00009 -0.00006 -0.00004 0.00189 0.00132 0.00177 0.00121 0.00179 0.00123 -0.00195 -0.00130 -0.00183 -0.00118 -0.00184 -0.00120 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00039 -0.00059 0.00015 -0.00005 0.00077 0.00054 0.00023 0.00000 0.00049 0.00077 -0.00012 0.00016 -0.00095 -0.00074 -0.00032 -0.00011 -0.00003 0.00005 -0.00005 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00029 -0.00020 -0.00011 -0.00002 0.00033 0.00014 0.00007 -0.00012 0.00002 0.00002 -0.00001 0.00000 -0.00023 -0.00024 0.00000 -0.00001 0.00026 0.00017 0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00022 0.00010 0.00012 0.00001 -0.00016 -0.00013 0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00006 -0.00003 0.00007 0.00001 -0.00002 0.00009 0.00006 2.97478 2.67727 2.65957 2.66003 2.35580 2.64937 1.86956 2.65058 1.86926 2.63251 1.91955 1.91929 2.88118 2.86090 2.86240 2.66094 2.66038 2.67397 2.68360 2.68012 2.67730 2.81613 2.65298 2.66546 2.65957 2.66401 2.06949 2.64913 2.06906 2.65427 2.06894 2.69248 2.07079 2.66279 2.07011 2.65801 2.06347 2.70926 2.07300 2.68043 2.06524 2.68497 2.07267 1.92347 2.06373 1.94127 1.93595 2.10806 2.11239 2.06266 1.76866 1.85797 1.85543 2.00315 2.00344 1.95235 1.93730 2.26187 2.08402 2.11454 2.12148 2.04487 2.11637 2.11961 2.04480 1.91312 2.14470 2.22536 2.14208 2.00549 2.13557 2.13702 2.00831 2.13782 2.13941 1.88223 2.26154 2.07671 2.11122 2.09525 2.12885 2.07189 2.08241 2.12656 2.07254 2.08404 2.06295 2.09568 2.12456 2.07214 2.07476 2.13629 2.07206 2.10388 2.10724 2.12180 2.08596 2.07543 2.10865 2.09834 2.07619 2.07986 2.12570 2.07758 2.08031 2.09913 2.10371 2.14299 2.03515 2.10502 2.03700 2.14140 2.10476 0.00180 2.10176 -2.09745 3.13837 -0.00248 0.11689 -3.01395 -0.11661 3.01623 -0.03218 3.11572 3.11767 -0.03101 0.00624 -3.13533 3.13454 -0.00702 -0.00040 3.13820 -1.99440 1.14421 1.99071 -1.15387 1.75121 -1.31566 -2.59073 0.62558 -0.26849 2.94782 -1.75251 1.31250 2.59084 -0.62734 0.26874 -2.94943 -0.00105 3.13918 -3.14000 0.00022 -3.13851 0.00154 -0.00012 3.13994 0.08939 -3.06375 -3.12376 0.00629 3.06393 -0.06765 -0.00580 -3.13738 -0.08953 3.06147 3.12549 -0.00670 -3.06192 0.06984 0.00610 3.13787 0.00223 -3.13856 -3.13792 0.00448 -0.00054 -3.14048 3.13943 -0.00051 3.13219 -0.00745 0.00130 -3.13833 -3.13363 0.00853 -0.00080 3.14135 0.00035 3.14033 -3.13972 0.00027 -0.00222 -3.13317 3.12930 -0.00165 0.00188 3.13502 -3.12982 0.00332 -3.14082 0.00075 -0.00091 3.14065 3.13847 -0.00967 -0.00516 3.12989 -3.13937 0.00915 0.00166 -3.13301 3.14089 -0.00067 0.00090 -3.14067 -3.13759 0.01015 -0.00634 3.14140 3.13922 -0.00972 0.00610 3.14034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000031 0.007041 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.215582e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 7 14 12 13 14 25 38 26 39 22 36 37 8 9 10 11 15 12 16 13 17 14 18 19 20 21 27 23 28 24 29 22 30 25 31 26 32 22 33 25 34 26 35 1.5742 1.4172 1.4073 1.4075 1.2465 1.4019 0.9893 1.4025 0.9892 1.3931 1.0158 1.0156 1.5245 1.5139 1.5147 1.4081 1.4078 1.415 1.4201 1.4183 1.4168 1.4903 1.404 1.4105 1.4074 1.4097 1.0951 1.4019 1.0949 1.4046 1.0948 1.4248 1.0958 1.4091 1.0955 1.4065 1.092 1.4337 1.097 1.4185 1.0929 1.4209 1.0968 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 7 12 25 26 22 22 36 1 1 1 8 8 9 7 7 11 7 7 12 7 7 13 8 8 14 2 2 9 2 2 10 1 1 3 8 8 21 9 9 23 10 10 24 11 11 22 12 12 25 13 13 26 15 15 22 6 6 18 16 16 25 17 17 26 4 4 19 5 5 20 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 14 13 38 39 36 37 37 8 9 10 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 9 19 19 10 20 20 3 11 11 21 27 27 23 28 28 24 29 29 22 30 30 25 31 31 26 32 32 22 33 33 18 21 21 25 34 34 26 35 35 19 23 23 20 24 24 110.2048 118.248 111.2365 110.9302 120.7782 121.0246 118.1929 101.3409 106.453 106.3091 114.7765 114.792 111.851 111.0052 129.5876 119.407 121.1476 121.5542 117.1651 121.2506 121.4481 117.1612 109.6219 122.8806 127.4975 122.7248 114.9167 122.3556 122.4364 115.0759 122.4858 122.5811 107.8271 129.5919 118.9868 120.9588 120.0543 121.9717 118.7126 119.3132 121.838 118.7521 119.4074 118.1963 120.0748 121.7288 118.7306 118.8698 122.3995 118.7257 120.5344 120.7398 121.5673 119.5138 118.9189 120.8155 120.2225 118.9619 119.173 121.7831 119.0412 119.2009 120.2631 120.5342 122.7839 116.6146 120.6006 116.7227 122.691 120.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 13 13 12 12 38 38 39 39 36 36 37 37 1 1 9 9 10 10 1 1 8 8 10 10 1 1 8 8 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 2 2 9 9 2 2 10 10 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 15 15 33 33 16 16 34 34 17 17 35 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 7 7 7 14 14 12 12 13 13 25 25 26 26 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 25 25 25 25 26 26 26 8 9 10 3 11 9 19 10 20 19 23 20 24 18 21 18 21 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 21 27 21 27 2 19 2 19 23 28 23 28 2 20 2 20 24 29 24 29 1 3 1 3 22 30 22 30 25 31 25 31 26 32 26 32 22 33 22 33 25 34 25 34 26 35 26 35 6 21 6 21 4 23 4 23 5 24 5 24 6 18 6 18 4 19 4 19 5 20 5 0.1057 120.4308 -120.1784 179.8169 -0.1449 6.7634 -172.6312 -6.744 172.769 -1.8673 178.4873 178.5415 -1.8628 0.3604 -179.6369 179.5896 -0.4077 -0.0244 179.8038 -114.275 65.5533 114.0627 -66.1091 100.2291 -75.4578 -148.5392 35.7739 -15.4861 168.827 -100.2996 75.2756 148.5488 -35.8761 15.5032 -168.9216 -0.0604 179.8603 -179.9085 0.0123 -179.8217 0.0885 -0.0058 179.9045 5.144 -175.5059 -178.9868 0.3633 175.5059 -3.9071 -0.3454 -179.7584 -5.1579 175.365 179.0845 -0.3926 -175.3808 4.0442 0.3679 179.7928 0.1294 -179.8288 -179.7867 0.2551 -0.0309 -179.9357 179.875 -0.0298 179.4778 -0.4151 0.0807 -179.8123 -179.5625 0.4803 -0.0498 179.993 0.0192 179.9266 -179.8919 0.0155 -0.1138 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 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0.99133 1.25361 0.38055 0.12617 0.42219 1.13246 0.85920 0.97425 0.84153 1.21578 1.02181 1.16407 0.36604 0.35908 0.26666 1.13224 0.85948 0.94787 0.88189 1.06809 1.15369 1.26296 0.25785 0.37571 0.46432 1.13223 0.85949 0.94739 0.88114 1.20746 0.99044 1.28778 0.41715 0.19063 0.49309 1.15902 0.83142 0.80899 0.76227 0.94601 1.23141 0.97707 0.20431 0.57787 0.21686 1.17433 0.81351 0.73469 0.64825 0.92003 0.92616 0.72565 -0.06169 0.19739 0.04556 1.17423 0.81368 0.74910 0.39112 0.90170 0.81004 0.94165 -0.21711 0.19202 -0.14623 1.17421 0.81386 0.74104 0.37227 0.88240 0.90587 0.86257 -0.17815 -0.12083 0.14878 1.17421 0.81386 0.74128 0.37090 0.88352 0.90488 0.86201 -0.17655 -0.11994 0.14888 1.17422 0.81374 0.75198 0.43764 0.94915 0.80339 0.91767 -0.15346 0.24434 -0.01193 1.17433 0.81374 0.76941 0.31766 0.91614 0.81374 0.84820 0.09855 -0.02692 0.16644 1.17433 0.81375 0.76913 0.31952 0.91599 0.81585 0.84653 0.08390 -0.02197 0.16947 1.17445 0.81380 0.80145 0.17904 0.81939 0.75841 0.94067 0.16531 0.15279 0.11196 1.17432 0.81394 0.75068 0.54885 0.93983 0.76103 0.93963 0.14297 0.22123 0.12272 1.17435 0.81396 0.75286 0.55934 0.92028 0.91548 0.79141 0.19795 0.00580 0.20926 1.17435 0.81395 0.75246 0.55629 0.91998 0.91466 0.79308 0.19252 0.02457 0.20443 1.17422 0.81399 0.74191 0.56915 0.94529 0.80422 0.92191 0.26090 0.23209 0.15768 1.17419 0.81406 0.73670 0.56260 0.91431 0.90907 0.86316 0.23164 0.11499 0.26618 1.17421 0.81407 0.74075 0.55438 0.92645 0.90096 0.85042 0.21751 0.10549 0.24337 1.17430 0.81409 0.74740 0.54092 0.91551 0.79873 0.93199 0.11463 0.25745 0.14886 1.17441 0.81404 0.76973 0.29538 0.84482 0.78226 0.94606 -0.10685 0.18280 -0.29298 1.17427 0.81409 0.74535 0.53980 0.88617 0.94846 0.82534 0.09196 0.15404 0.22025 1.17425 0.81409 0.74121 0.54455 0.89314 0.93426 0.84135 0.08474 0.20519 0.23757 1.17438 0.81398 0.77883 0.27041 0.89593 0.83564 0.83652 -0.06783 -0.00456 0.12115 1.17438 0.81399 0.77847 0.27162 0.88570 0.84775 0.83610 -0.03199 -0.06685 0.12610 0.51903 0.23056 0.51777 0.23109 0.51793 0.23370 0.51535 0.21597 0.51409 0.23568 0.51009 0.20783 0.51802 0.25087 0.51414 0.22901 0.51790 0.25633 0.49669 0.19203 0.49737 0.19585 0.49314 0.14867 0.49271 0.14840 2.0937 1.7518 -5.7126 6.3314 -120.0101 -134.6703 -157.2630 6.5518 -12.7688 6.1243 17.3044 2.6442 -19.9486 6.5518 -12.7688 6.1243 125.9338 151.7421 -74.8682 -21.2433 -65.0891 -84.9237 -0.6093 -7.9568 29.7408 -27.4114 -4056.8052 -4103.7482 -1369.2605 346.1071 -229.8796 -161.2429 111.1084 -224.3303 0.6224 -1686.5164 -1033.2520 -1010.9872 110.9246 66.7472 25.4157 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 0 334.21769999999975 AuxInfo=1/0/N:21,23,24,15,16,17,18,19,20,22,25,26,11,8,9,10,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s12;s13;s15;s6s18s21;s16;s17;s4s19s23;s5s20s24;s15;s16;s17;s18;s19;s20;s21;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788451 0.000000 2.337672 6.121751 0.000000 6.313139 4.843265 8.024901 0.000000 6.317522 4.765268 8.048353 9.578131 0.000000 6.058792 8.544536 5.532013 9.870647 9.953477 0.000000 1.574167 2.963072 3.649228 5.757059 5.758568 5.742885 0.000000 2.397098 4.344114 3.582415 6.567627 6.596917 4.235487 1.524541 0.000000 2.473862 2.477056 4.558537 4.245830 6.469634 6.580779 1.513941 2.559447 0.000000 2.472177 2.476698 4.552881 6.500734 4.246856 6.585086 1.514745 2.560344 2.508690 0.000000 2.350003 5.379906 2.478380 7.357340 7.397516 3.711268 2.417834 1.408091 3.492655 3.491752 0.000000 3.411792 1.407308 5.659649 3.733043 6.040506 7.917903 2.551541 3.816293 1.415002 2.838236 4.820111 0.000000 3.414338 1.407526 5.658719 6.105184 3.680865 7.925022 2.556354 3.820960 2.842478 1.418266 4.823469 2.415916 0.000000 1.417202 5.128301 1.246487 7.230738 7.255190 5.040621 2.455092 2.369170 3.470649 3.467203 1.490266 4.644090 4.645371 0.000000 3.790523 4.987559 4.854004 6.946657 6.989293 3.746641 2.653622 1.407833 3.342497 3.347246 2.431344 4.467923 4.475033 3.698205 0.000000 3.183080 3.736986 4.752965 3.686384 7.880885 6.375539 2.561021 3.008175 1.420094 3.838810 3.686473 2.419451 4.257214 3.790485 3.612748 0.000000 3.175430 3.734527 4.737475 7.906525 3.740538 6.382510 2.557522 3.005988 3.834895 1.416754 3.680691 4.249943 2.419334 3.779384 3.619415 5.066195 0.000000 3.713228 6.717484 3.143049 8.390650 8.449937 2.450381 3.762010 2.469886 4.750596 4.751387 1.403967 6.116474 6.120945 2.596012 2.861945 4.716345 4.714648 0.000000 4.584849 2.375432 6.697184 2.467851 7.120696 8.900857 3.859620 4.995794 2.475497 4.244151 5.957115 1.410520 3.665595 5.763476 5.526622 2.819155 5.651067 7.192374 0.000000 4.583532 2.375101 6.690178 7.201345 2.391571 8.909277 3.861689 4.998719 4.245447 2.477189 5.957678 3.664254 1.407417 5.760263 5.534764 5.655337 2.821885 7.195153 4.737949 0.000000 4.749878 6.391912 5.226288 8.018981 8.081357 2.450921 3.895854 2.427537 4.620826 4.625886 2.782400 5.825798 5.833264 4.258906 1.409738 4.638276 4.646614 2.462432 6.824554 6.833764 0.000000 4.743165 7.160559 4.545977 8.698288 8.768160 1.393139 4.350738 2.842535 5.221745 5.225296 2.427202 6.552035 6.558525 3.853588 2.481714 5.128486 5.133385 1.424752 7.579970 7.586926 1.433681 0.000000 4.405262 4.214076 5.930027 2.399792 8.752002 7.531092 3.855836 4.389603 2.467824 4.970560 5.059293 2.809288 5.082870 5.080550 4.841037 1.401870 6.288218 6.018244 2.456137 6.418873 5.818473 6.360837 0.000000 4.398847 4.211308 5.913606 8.798106 2.477655 7.542929 3.854645 4.390309 4.968578 2.465667 5.055869 5.077108 2.805981 5.070509 4.851502 6.290298 1.404582 6.019223 6.415817 2.455820 5.831498 6.369816 7.418926 0.000000 4.978608 3.673748 6.800789 1.401901 8.410736 8.721958 4.357094 5.215678 2.845434 5.125117 6.044111 2.426121 4.836375 5.932594 5.673155 2.432243 6.526491 7.139809 1.409130 6.025583 6.812993 7.488351 1.418451 7.465387 0.000000 4.974674 3.670644 6.788685 8.479234 1.402539 8.734351 4.357734 5.218325 5.124306 2.845401 6.043493 4.831816 2.421157 5.926137 5.683958 6.529313 2.437036 7.142940 6.022833 1.406534 6.826094 7.498159 7.466248 1.420894 7.241339 0.000000 4.359266 4.643866 5.761858 6.648415 6.683712 4.624689 2.952143 2.183462 3.348392 3.355646 3.432183 4.208028 4.216850 4.552375 1.095122 3.730930 3.742720 3.957022 5.183215 5.195126 2.175551 3.470386 4.789137 4.805629 5.422914 5.438983 0.000000 3.189842 4.635824 4.266309 4.558402 8.417590 5.475995 2.759192 2.678283 2.170129 4.214789 3.062051 3.412327 4.923845 3.364256 3.252728 1.094908 5.247791 3.884356 3.914046 6.323909 4.013513 4.303126 2.160325 6.577382 3.423964 7.029483 3.636406 0.000000 3.181507 4.633226 4.248391 8.424488 4.634608 5.483617 2.754935 2.674639 4.210055 2.167518 3.054109 4.915797 3.412985 3.350953 3.259134 5.246764 1.094846 3.881551 6.318729 3.916715 4.022364 4.308287 6.573970 2.163726 7.025175 3.429161 3.647626 5.198215 0.000000 4.201804 7.542401 2.960625 9.104576 9.168414 2.727557 4.584902 3.453319 5.571829 5.572142 2.171149 6.938172 6.942222 2.869838 3.957339 5.468886 5.466138 1.095812 7.990761 7.992668 3.470581 2.207454 6.724947 6.724405 7.887628 7.889504 5.052460 4.583866 4.580019 0.000000 5.417320 2.552114 7.589028 2.766857 7.071575 9.912531 4.714275 5.934193 3.451772 4.824894 6.933302 2.163734 3.952316 6.680535 6.434632 3.914129 6.185486 8.200740 1.095479 4.760526 7.769558 8.579927 3.463095 6.751640 2.199996 6.133663 5.996688 5.008997 6.972966 9.005918 0.000000 5.428979 2.580497 7.591795 7.202757 2.614315 9.926656 4.730902 5.948393 4.849119 3.462086 6.943639 3.980191 2.175962 6.687997 6.452429 6.213629 3.913816 8.211330 4.792236 1.091961 7.786409 8.593840 6.782743 3.449139 6.167584 2.177342 6.018699 6.999298 5.008651 9.014900 4.562700 0.000000 5.793027 7.063212 6.317268 8.522994 8.592683 2.676503 4.811270 3.421769 5.409430 5.416276 3.879351 6.517907 6.526709 5.354703 2.171257 5.378357 5.391136 3.451632 7.434845 7.447265 1.096970 2.186279 6.434918 6.453859 7.391421 7.409700 2.498610 4.799519 4.813204 4.376976 8.340326 8.359521 0.000000 5.178393 5.306058 6.391260 2.594181 9.826075 7.682374 4.743465 5.054076 3.464442 5.963177 5.567567 3.901982 6.158748 5.648948 5.408814 2.184845 7.233736 6.348069 3.436707 7.504241 6.192763 6.638259 1.092884 8.417094 2.170588 8.526987 5.423123 2.513678 7.423309 6.975748 4.358771 7.873937 6.748153 0.000000 5.158181 5.307961 6.352494 9.867436 2.745798 7.670086 4.730189 5.036068 5.953500 3.455714 5.541353 6.151901 3.902794 5.618358 5.401554 7.225629 2.174551 6.323787 7.501815 3.450081 6.185502 6.623472 8.409403 1.096820 8.523156 2.192149 5.426554 7.412743 2.494945 6.948831 7.847331 4.357877 6.749114 9.379305 0.000000 6.379070 9.188993 5.469309 10.462628 10.553212 1.015778 6.296866 4.844890 7.176549 7.181966 4.055448 8.549057 8.557144 5.204815 4.577411 6.929781 6.938879 2.665996 9.537030 9.546905 3.376318 2.102598 8.085479 8.099976 9.322683 9.337403 5.525072 5.971648 5.981902 2.514021 10.567904 10.582782 3.689827 8.187083 8.177326 0.000000 6.846587 9.020976 6.498810 10.252032 10.345280 1.015637 6.352115 4.827618 7.114107 7.121770 4.529257 8.401908 8.411697 5.927692 4.067486 6.890155 6.904606 3.374669 9.341501 9.355182 2.663878 2.104964 7.979091 8.000621 9.145696 9.166424 4.772182 6.029615 6.045811 3.739949 10.332481 10.351026 2.454524 8.100310 8.100784 1.743021 0.000000 6.794545 4.818260 8.635498 0.989313 9.463419 10.658581 6.218993 7.165548 4.726807 6.768460 8.022129 3.933716 6.170114 7.832657 7.557507 4.414199 8.177408 9.126331 2.537103 7.124681 8.707591 9.445972 3.245903 8.940099 1.987159 8.465927 7.178895 5.369339 8.800220 9.862731 2.416625 6.976711 9.202410 3.567643 10.028156 11.274224 11.035080 0.000000 6.705029 5.595707 8.228895 10.416539 0.989154 9.932852 6.213369 6.890703 7.089217 4.718675 7.589351 6.806069 4.401220 7.494640 7.241427 8.484350 3.929846 8.533122 7.957157 3.233702 8.211966 8.826248 9.446388 2.538171 9.205726 1.984120 7.006150 8.925981 4.653341 9.201564 7.975857 3.585710 8.698395 10.503289 2.384328 10.496592 10.312258 10.349643 0.000000 0.2213566 0.1862944 0.1216823 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= 273 274 275 275 275 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 14237 LenP2D= 45304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 275 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1198.88407586481 -1199.02075622336 -0.136680358553 -1199.09564181968 -0.074885596317 -1198.36254255643 0.733099263245 -1199.23031611467 -0.867773558240 -1199.28994415260 -0.059628037929 -1199.29623977026 -0.006295617659 -1199.29649722410 -0.000257453837 -1199.29655812891 -0.000060904812 -1199.29656324363 -0.000005114719 -1199.29658676020 -0.000023516566 -1199.29658672124 0.000000038955 -1199.29658703429 -0.000000313046 -1199.29658734867 -0.000000314387 -1199.29658739896 -0.000000050286 -1199.29658740071 -0.000000001750 -1199.29658740078 -0.000000000070 -1199.29658740086 -0.000000000080 -1199.29658740 18 1.195357959929e+03 -7.304279218113e+03 2.658061093824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.23725758e-01 6.89204120e-01 -2.24751840e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 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 -0.028070186 0.000073128 0.041428842 -0.017449654 0.000599039 -0.011124760 0.017161992 0.000147331 0.049582674 -0.001791467 -0.029572273 0.002076711 -0.026048242 0.011617165 -0.011443052 -0.015388423 0.000117115 0.004443460 -0.010669968 -0.000055230 -0.006940226 -0.002737378 0.000047590 -0.012035172 0.004680506 0.010105465 0.000876343 0.006159977 -0.008905024 0.001678205 0.008958416 0.000030553 -0.004506838 0.001507377 -0.019005904 0.002645966 0.000814339 0.021956132 0.002646720 0.007722307 -0.000187999 -0.030588233 -0.002408665 -0.000017106 -0.009846194 -0.000736299 -0.001108715 -0.001627023 0.001444301 0.000517882 -0.000563392 0.006329897 0.000066484 0.010392747 -0.006646465 0.007374365 -0.004631020 -0.014274253 -0.000940234 -0.007566584 -0.010744912 0.000036675 -0.010987583 0.037733850 -0.000044942 -0.015803277 0.017423190 -0.009741983 0.009363431 0.020070243 -0.001474139 0.009455687 0.002874410 0.017410633 -0.000782236 0.005201801 -0.015853977 0.000358370 -0.005259827 -0.000027980 -0.004975366 0.004337754 0.001841805 0.002569598 0.004566140 -0.002370662 0.002617111 0.004449823 -0.000025473 0.005672637 -0.005628820 0.003505905 -0.002595563 -0.003493660 -0.001040378 -0.001333800 0.002715040 -0.000022663 -0.005459821 -0.000402850 -0.005298878 0.000647435 0.002313067 0.007178930 0.002141686 0.003943779 -0.000047021 0.000425018 0.003035544 -0.000049307 -0.002822776 -0.014885875 -0.002225977 -0.006758613 0.003193192 0.015389666 0.003368888 0.049582674 0.011445923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.32100970783 -1199.32120243190 -0.000192724067 -1199.32118762681 0.000014805085 -1199.32120551508 -0.000017888263 -1199.32101424751 0.000191267561 -1199.32101383875 0.000000408762 -1199.32101482328 -0.000000984524 -1199.32101491533 -0.000000092052 -1199.32101501851 -0.000000103184 -1199.32101502293 -0.000000004421 -1199.32101502341 -0.000000000475 -1199.32101502345 -0.000000000045 -1199.32101502 12 1.193704813138e+03 -7.228802550725e+03 2.621575515102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 -18.822181 -18.802993 -18.802372 -18.787779 -18.748317 -14.024613 -10.015959 -9.990485 -9.982282 -9.982154 -9.981796 -9.981387 -9.972151 -9.927343 -9.925282 -9.924711 -9.923985 -9.923012 -9.922653 -9.921307 -9.919243 -9.917812 -9.917693 -9.917319 -9.912048 -9.909253 -1.009105 -0.984570 -0.981643 -0.980861 -0.921314 -0.858785 -0.797350 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1.337948 1.368757 1.379569 1.444691 1.459558 1.476034 1.500174 1.695508 1.703713 1.719203 1.798533 1.819210 22.237529 22.371621 22.385982 22.488919 22.514338 22.533731 22.555662 22.566301 22.580816 22.584951 22.643257 22.674263 22.687644 22.693043 22.706082 22.712539 22.759202 22.780768 22.794299 22.802004 31.479989 41.502842 41.511663 41.543074 41.557423 41.588393 29.114863 29.116823 29.116812 29.115462 29.117024 22.046929 15.955594 15.957175 15.954478 15.957166 15.954570 15.957169 15.957808 15.951358 15.952706 15.953909 15.952692 15.951561 15.955294 15.954094 15.953675 15.954080 15.954369 15.952966 15.952800 15.954194 2.539059 2.451078 2.583771 2.584865 2.674652 1.843695 1.611578 1.664952 1.615640 1.684681 1.704684 1.681623 1.793558 1.726439 1.711623 1.845567 1.711949 1.570021 1.554048 1.654230 1.609548 1.798169 1.583517 1.478550 1.389601 1.480070 1.752396 1.588932 1.505836 1.482350 1.507100 1.618350 1.678623 1.534123 1.361683 1.259823 1.310500 1.348890 1.636886 1.453047 1.260328 1.834842 1.918721 1.545598 1.367587 1.792255 1.643946 1.719211 1.546407 2.195980 1.990314 1.542977 2.158710 2.010367 1.414911 1.698229 1.871212 1.338958 1.593353 2.096363 1.845877 1.750601 1.852193 1.562184 1.746553 1.681580 1.535165 1.593390 1.667523 1.890737 2.038495 1.524386 1.450627 1.302700 2.189165 2.298016 1.586357 1.248927 1.827546 1.360523 1.855922 1.671341 1.781512 1.351879 1.354676 1.718857 1.484139 1.801866 1.770040 1.788095 1.717979 1.829887 2.071482 1.645283 1.790218 1.834276 2.323236 1.288185 1.436798 1.243571 1.413850 1.926174 1.730213 1.706101 1.200557 1.408911 1.484512 1.234880 1.512092 1.490370 1.346503 1.421509 1.450430 1.500149 2.028874 1.873453 1.719969 1.667200 1.496349 1.909539 1.754650 1.475095 1.575290 1.789360 1.817892 1.510678 1.713560 1.968778 1.834129 1.925318 2.019682 2.254707 2.361021 1.900181 2.184190 2.140633 1.580173 2.316866 1.728388 2.385732 2.109126 2.003998 1.661740 1.911520 1.877567 2.309555 2.326632 2.352000 1.947589 1.839188 1.830145 2.414882 2.062775 2.175099 2.170087 1.802308 1.817266 2.203314 2.480315 1.945259 2.299022 1.998144 2.430439 2.479205 2.974995 3.193844 2.841233 3.027719 2.717520 2.389903 2.349253 2.494015 2.426774 2.447278 2.453456 2.447014 2.347361 2.413608 2.333026 2.320338 2.344493 2.679470 2.560344 2.603703 2.693618 2.672491 2.663722 2.529093 2.939983 2.693369 2.986920 3.057704 2.681248 2.613592 2.767355 2.755534 2.785018 2.592020 2.813780 2.758018 2.746566 2.852534 3.027660 2.735565 2.925329 2.773957 2.992687 3.019960 2.710056 2.983834 2.651065 2.963660 2.997964 2.591775 2.985885 2.566156 2.972784 2.726286 2.889700 2.805163 3.016242 2.847128 2.888658 3.033298 3.469795 3.435410 3.339882 3.020852 2.983347 5.132765 5.082980 5.060665 5.424763 5.460955 57.409443 57.407292 57.407150 57.406072 57.405735 57.406305 57.403268 57.405362 57.405890 57.404109 57.410156 57.401137 57.398249 57.399884 57.402432 57.397530 57.400092 57.388124 57.377624 57.397304 80.071002 105.845799 105.845577 105.845236 105.842606 105.838403 1.193704813138D+03 PT6424.500S 2017-06-10T01:58:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N 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 -0.218575 -0.241843 -0.200887 -0.404093 -0.406803 -0.715241 -0.123859 0.389790 0.397975 0.396956 0.073247 0.108709 0.113502 0.082736 -0.415207 -0.340690 -0.346285 -0.621373 -0.586905 -0.527613 -0.443863 0.590333 -0.399736 -0.470347 0.345551 0.364741 0.250407 0.251143 0.248368 0.268672 0.250229 0.282078 0.231112 0.256856 0.225769 0.311284 0.306777 0.358193 0.358893 0.00000 -14.02461 -10.01596 -9.99048 -9.98228 -9.98215 -9.98180 -9.98139 -9.97215 -9.92734 -9.92528 -9.92471 -9.92398 -9.92301 -9.92265 -9.92131 -9.91924 -9.91781 -9.91769 -9.91732 -9.91205 -9.90925 -1.00910 -0.98457 -0.98164 -0.98086 -0.92131 -0.85878 -0.79735 -0.79627 -0.78450 -0.73656 -0.71039 -0.70317 -0.68774 -0.68519 -0.67856 -0.62776 -0.59995 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13257 0.85904 0.96212 0.92834 1.06221 1.24798 1.05146 0.24320 0.45798 0.28148 1.13228 0.85936 0.94398 0.91111 1.19130 0.97630 1.28117 0.36057 0.15744 0.46066 1.13254 0.85913 0.97830 0.85375 1.24407 1.01970 1.10809 0.40884 0.36953 0.24749 1.13231 0.85944 0.94921 0.89837 1.02299 1.12069 1.31105 0.22556 0.37889 0.52764 1.13231 0.85944 0.94918 0.89826 1.16576 0.97641 1.31253 0.40371 0.20027 0.52853 1.15902 0.83142 0.80978 0.75997 0.95027 1.22651 0.98111 0.19533 0.56593 0.22362 1.17445 0.81347 0.73002 0.71007 0.91233 0.91743 0.69279 -0.04799 0.12226 0.04003 1.17428 0.81375 0.74204 0.46058 0.88730 0.80945 0.92616 -0.17990 0.24616 -0.16613 1.17424 0.81391 0.74115 0.39518 0.88763 0.90413 0.84452 -0.23252 -0.11299 0.23212 1.17424 0.81391 0.74152 0.39469 0.88846 0.90390 0.84296 -0.22699 -0.11528 0.23435 1.17431 0.81381 0.74898 0.47870 0.93627 0.79195 0.89978 -0.18221 0.24208 -0.04924 1.17441 0.81375 0.76980 0.35711 0.91618 0.80008 0.82526 0.01968 -0.02280 0.18682 1.17442 0.81376 0.76978 0.35763 0.91491 0.80263 0.82382 0.00994 -0.01954 0.19466 1.17460 0.81383 0.80007 0.24986 0.80448 0.73764 0.91420 0.16152 0.16174 0.09702 1.17437 0.81396 0.75057 0.55821 0.92980 0.75559 0.93326 0.11972 0.22083 0.14910 1.17438 0.81396 0.75349 0.56964 0.95320 0.91295 0.74786 0.18006 -0.00014 0.22527 1.17437 0.81396 0.75354 0.56746 0.95234 0.91285 0.74924 0.17285 0.00830 0.21999 1.17427 0.81403 0.73983 0.59609 0.92949 0.80133 0.91126 0.24955 0.24326 0.14629 1.17423 0.81410 0.73664 0.56847 0.93126 0.89582 0.83972 0.20060 0.10652 0.28165 1.17424 0.81408 0.74222 0.56861 0.94795 0.89368 0.81943 0.19043 0.11321 0.25020 1.17434 0.81414 0.74636 0.55448 0.90779 0.79774 0.91785 0.11693 0.26751 0.12718 1.17444 0.81409 0.76834 0.31720 0.83882 0.77434 0.94124 -0.09065 0.18761 -0.27040 1.17431 0.81411 0.74599 0.55738 0.89290 0.94657 0.79917 0.06429 0.15102 0.25000 1.17429 0.81413 0.74046 0.55384 0.89208 0.93230 0.81953 0.03412 0.19122 0.28052 1.17448 0.81400 0.77658 0.32895 0.91224 0.81274 0.79761 -0.10258 -0.02138 0.19252 1.17448 0.81401 0.77658 0.32911 0.89650 0.82766 0.79951 -0.08588 -0.05042 0.19493 0.51397 0.23312 0.51429 0.23399 0.51418 0.23550 0.51020 0.22767 0.50858 0.23507 0.50658 0.20943 0.51424 0.26222 0.51066 0.23397 0.51277 0.26273 0.49403 0.18973 0.49479 0.19462 0.48377 0.15697 0.48403 0.15736 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 O O O O O N 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 -0.226375 -0.274182 -0.221440 -0.426148 -0.426397 -0.702961 -0.064869 0.286312 0.352653 0.348253 0.145571 0.159700 0.158003 0.085065 -0.405410 -0.330675 -0.324907 -0.605398 -0.549039 -0.514065 -0.424305 0.544954 -0.395748 -0.432504 0.314837 0.323531 0.252916 0.251722 0.250317 0.262132 0.256350 0.283988 0.223545 0.255369 0.224501 0.316237 0.310589 0.359262 0.358617 0.00000 1.12947998e+00 6.80427205e-01 -2.55209655e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8709 1.7295 -6.4868 7.3015 -110.0964 -132.5295 -162.9805 8.7725 -15.1555 0.0193 25.1057 2.6726 -27.7783 8.7725 -15.1555 0.0193 166.0741 155.0933 -84.7703 -30.1105 -84.8412 -69.7953 8.6733 -0.1527 6.0959 -4.1750 -4098.3291 -4081.1255 -1293.6591 460.0625 -218.6916 -104.9660 -62.2897 -161.1119 -26.4916 -1703.5258 -1107.4941 -1055.0450 26.2429 52.6003 3.9365 0 -1199.321015 9.72E-9 7.563E-5 18.6654773,1.9870372,-20.6525145,6.5221136,-11.2677613,0.0143628 C01 [X(C20H13N1O5)] 1.12948 0.6804272 -2.5520965 @ 0.000328394 0.000001087 0.000144001 -0.000130776 -0.000021220 -0.000022266 0.000103923 -0.000001350 0.000180179 -0.000003239 -0.000089223 -0.000001429 -0.000084809 0.000036115 0.000025537 -0.000092832 -0.000001732 0.000029335 -0.000086661 0.000005884 -0.000121343 0.000012760 0.000000313 -0.000039397 0.000037589 0.000018390 0.000035289 0.000034199 -0.000031998 0.000041221 0.000097130 -0.000001696 0.000041074 0.000078035 -0.000080770 -0.000002389 0.000077964 0.000113001 0.000002061 -0.000453508 0.000005143 -0.000290138 0.000007217 -0.000000888 0.000027523 -0.000025652 -0.000020693 0.000003693 -0.000028587 0.000013943 0.000002571 -0.000073266 0.000001063 0.000026674 -0.000037024 -0.000004147 -0.000000718 -0.000058730 -0.000059978 -0.000009349 -0.000032008 0.000000205 0.000019023 0.000086118 0.000000329 -0.000056145 0.000015608 -0.000021959 -0.000011164 -0.000028388 0.000032840 -0.000007164 0.000044122 0.000139979 0.000017276 0.000166164 -0.000057119 0.000005375 0.000007381 -0.000000029 -0.000007676 -0.000006645 0.000004291 0.000007317 -0.000008588 -0.000004705 0.000008871 -0.000001446 0.000000561 0.000003542 0.000013574 -0.000004626 0.000002745 0.000011137 0.000013640 -0.000002305 0.000012079 0.000000111 -0.000002111 -0.000019118 -0.000004897 -0.000004478 -0.000014345 -0.000001709 -0.000002333 0.000015991 0.000001268 -0.000008987 0.000023439 0.000001391 0.000002785 -0.000007938 0.000016683 -0.000007234 0.000020735 0.000002504 -0.000029468 334.21769999999975 AuxInfo=1/0/N:21,23,24,15,16,17,18,19,20,22,25,26,11,8,9,10,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s12;s13;s15;s6s18s21;s16;s17;s4s19s23;s5s20s24;s15;s16;s17;s18;s19;s20;s21;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000076845 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:21,23,24,15,16,17,18,19,20,22,25,26,11,8,9,10,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s12;s13;s15;s6s18s21;s16;s17;s4s19s23;s5s20s24;s15;s16;s17;s18;s19;s20;s21;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22379.inp" -scrdir="/scratch/" chk=000076845-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 000076845 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 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| 0.000479 0.000077 0.011330 0.002578 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.994767e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.2011646516 286 676 286 90 90 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 39 39 39 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 0 334.21769999999975 AuxInfo=1/0/N:21,23,24,15,16,17,18,19,20,22,25,26,11,8,9,10,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s12;s13;s15;s6s18s21;s16;s17;s4s19s23;s5s20s24;s15;s16;s17;s18;s19;s20;s21;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788451 0.000000 2.337672 6.121752 0.000000 6.313140 4.843265 8.024901 0.000000 6.317523 4.765268 8.048354 9.578132 0.000000 6.058791 8.544536 5.532013 9.870647 9.953478 0.000000 1.574167 2.963072 3.649229 5.757060 5.758568 5.742885 0.000000 2.397098 4.344114 3.582415 6.567627 6.596917 4.235486 1.524541 0.000000 2.473862 2.477056 4.558537 4.245831 6.469634 6.580779 1.513941 2.559447 0.000000 2.472176 2.476698 4.552881 6.500734 4.246857 6.585085 1.514745 2.560344 2.508690 0.000000 2.350002 5.379906 2.478380 7.357341 7.397516 3.711268 2.417834 1.408092 3.492655 3.491752 0.000000 3.411791 1.407308 5.659649 3.733044 6.040507 7.917903 2.551541 3.816293 1.415003 2.838236 4.820111 0.000000 3.414338 1.407526 5.658719 6.105184 3.680866 7.925022 2.556354 3.820960 2.842478 1.418266 4.823469 2.415916 0.000000 1.417202 5.128301 1.246487 7.230738 7.255191 5.040621 2.455092 2.369171 3.470649 3.467203 1.490266 4.644090 4.645372 0.000000 3.790522 4.987559 4.854004 6.946657 6.989294 3.746641 2.653621 1.407833 3.342497 3.347246 2.431344 4.467923 4.475033 3.698206 0.000000 3.183080 3.736987 4.752965 3.686385 7.880885 6.375539 2.561022 3.008175 1.420094 3.838809 3.686473 2.419451 4.257214 3.790485 3.612748 0.000000 3.175430 3.734527 4.737475 7.906525 3.740539 6.382510 2.557521 3.005988 3.834895 1.416755 3.680690 4.249943 2.419334 3.779383 3.619415 5.066194 0.000000 3.713228 6.717483 3.143049 8.390650 8.449937 2.450381 3.762009 2.469886 4.750596 4.751386 1.403967 6.116474 6.120945 2.596012 2.861944 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8.798106 2.477655 7.542930 3.854645 4.390309 4.968578 2.465668 5.055869 5.077108 2.805981 5.070509 4.851502 6.290298 1.404582 6.019223 6.415817 2.455820 5.831499 6.369816 7.418926 0.000000 4.978607 3.673748 6.800789 1.401901 8.410737 8.721958 4.357095 5.215678 2.845434 5.125117 6.044112 2.426122 4.836376 5.932595 5.673155 2.432244 6.526491 7.139809 1.409130 6.025584 6.812994 7.488351 1.418451 7.465387 0.000000 4.974674 3.670644 6.788685 8.479235 1.402539 8.734351 4.357733 5.218325 5.124307 2.845401 6.043493 4.831816 2.421157 5.926137 5.683958 6.529313 2.437037 7.142939 6.022834 1.406534 6.826094 7.498159 7.466248 1.420893 7.241340 0.000000 4.359266 4.643866 5.761858 6.648415 6.683712 4.624689 2.952143 2.183462 3.348392 3.355645 3.432183 4.208028 4.216850 4.552375 1.095123 3.730930 3.742719 3.957022 5.183214 5.195126 2.175551 3.470386 4.789137 4.805629 5.422914 5.438982 0.000000 3.189841 4.635824 4.266309 4.558402 8.417590 5.475994 2.759193 2.678284 2.170129 4.214789 3.062051 3.412327 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6.323787 7.501815 3.450081 6.185503 6.623472 8.409403 1.096820 8.523157 2.192149 5.426554 7.412743 2.494946 6.948831 7.847331 4.357877 6.749114 9.379305 0.000000 6.379070 9.188993 5.469309 10.462628 10.553212 1.015778 6.296866 4.844889 7.176548 7.181966 4.055448 8.549056 8.557144 5.204815 4.577411 6.929781 6.938878 2.665996 9.537030 9.546905 3.376317 2.102598 8.085478 8.099976 9.322683 9.337402 5.525072 5.971648 5.981901 2.514022 10.567904 10.582782 3.689827 8.187083 8.177326 0.000000 6.846587 9.020976 6.498810 10.252032 10.345280 1.015637 6.352115 4.827618 7.114107 7.121770 4.529257 8.401908 8.411698 5.927692 4.067486 6.890155 6.904606 3.374670 9.341501 9.355182 2.663877 2.104965 7.979091 8.000622 9.145696 9.166423 4.772182 6.029615 6.045811 3.739950 10.332481 10.351026 2.454524 8.100310 8.100785 1.743021 0.000000 6.794544 4.818260 8.635498 0.989313 9.463419 10.658581 6.218993 7.165548 4.726807 6.768459 8.022130 3.933715 6.170114 7.832657 7.557507 4.414199 8.177408 9.126331 2.537103 7.124681 8.707591 9.445972 3.245903 8.940099 1.987159 8.465927 7.178894 5.369339 8.800219 9.862730 2.416624 6.976711 9.202410 3.567643 10.028155 11.274224 11.035080 0.000000 6.705030 5.595707 8.228896 10.416539 0.989154 9.932852 6.213369 6.890703 7.089217 4.718676 7.589352 6.806069 4.401220 7.494641 7.241427 8.484350 3.929847 8.533122 7.957157 3.233701 8.211967 8.826248 9.446389 2.538171 9.205727 1.984120 7.006150 8.925982 4.653342 9.201565 7.975858 3.585710 8.698395 10.503289 2.384328 10.496592 10.312258 10.349643 0.000000 C20H13NO5 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 0 334.21769999999975 AuxInfo=1/0/N:21,23,24,15,16,17,18,19,20,22,25,26,11,8,9,10,12,13,14,7,6,4,5,3,2,1/E:(2,3)(5,6)(8,9)(11,12)(15,16)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:39OOO1OONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s8;s2s9;s2s10;s1s3s11;s8;s9;s10;s11;s12;s13;s15;s6s18s21;s16;s17;s4s19s23;s5s20s24;s15;s16;s17;s18;s19;s20;s21;s23;s24;s6;s6;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2213565 0.1862944 0.1216823 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= 16653 NPrTT= 87321 LenC2= 14237 LenP2D= 45304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 275 275 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1198.92371729770 -1199.04621992038 -0.122502622684 -1199.07427696417 -0.028057043783 -1198.49720641079 0.577070553373 -1199.27938031515 -0.782173904359 -1199.30985825240 -0.030477937247 -1199.32055581750 -0.010697565101 -1199.32117591969 -0.000620102191 -1199.32123190040 -0.000055980709 -1199.32124340298 -0.000011502579 -1199.32101857681 0.000224826173 -1199.32101861128 -0.000000034470 -1199.32101901123 -0.000000399952 -1199.32101921459 -0.000000203362 -1199.32101928088 -0.000000066286 -1199.32101928503 -0.000000004156 -1199.32101928545 -0.000000000419 -1199.32101928556 -0.000000000104 -1199.32101928551 0.000000000045 -1199.32101929 19 1.193704750181e+03 -7.228802374371e+03 2.621575440253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033854. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 7.08D+02 1.28D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.80D+02 2.11D+00. 117 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 6.98D-01 8.45D-02. 117 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 7.89D-04 2.48D-03. 104 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.72D-07 2.58D-05. 28 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.79D-11 2.11D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.15D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 603 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.782 1.771 276.865 6.941 0.164 165.658 611.798 0.735 494.076 41.686 0.872 347.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5208.100S 2017-06-10T02:20:58.000+02:00 -18.82218 -18.80299 -18.80237 -18.78778 -18.74832 -14.02462 -10.01596 -9.99049 -9.98228 -9.98215 -9.98180 -9.98139 -9.97215 -9.92734 -9.92529 -9.92471 -9.92399 -9.92301 -9.92265 -9.92131 -9.91924 -9.91781 -9.91769 -9.91732 -9.91205 -9.90925 -1.00910 -0.98457 -0.98164 -0.98086 -0.92131 -0.85879 -0.79735 -0.79627 -0.78450 -0.73656 -0.71038 -0.70317 -0.68774 -0.68519 -0.67856 -0.62776 -0.59994 -0.59300 -0.58746 -0.56252 -0.55398 -0.54189 -0.52774 -0.52163 -0.49221 -0.48160 -0.47816 -0.47611 -0.46270 -0.44575 -0.43998 -0.42749 -0.41827 -0.41085 -0.40375 -0.40089 -0.39811 -0.39644 -0.38641 -0.37853 -0.36889 -0.36498 -0.36355 -0.35362 -0.35357 -0.34899 -0.34556 -0.33693 -0.32590 -0.31635 -0.31335 -0.30802 -0.30637 -0.29604 -0.28596 -0.27827 -0.24799 -0.24423 -0.24010 -0.22153 -0.21318 -0.20595 -0.19841 -0.18997 -0.08214 -0.06062 -0.04899 -0.04271 -0.03489 -0.02886 0.01294 0.02372 0.02474 0.04343 0.04844 0.05442 0.08274 0.08693 0.09268 0.09430 0.10157 0.10597 0.12173 0.12723 0.13108 0.13501 0.14199 0.14615 0.14783 0.15179 0.15683 0.16128 0.16807 0.18138 0.18702 0.18913 0.19759 0.19935 0.21412 0.22157 0.23639 0.24211 0.24390 0.25262 0.25412 0.25740 0.25982 0.26636 0.27658 0.28033 0.28336 0.28904 0.29115 0.29737 0.30088 0.30239 0.30608 0.30739 0.31866 0.32299 0.33603 0.33681 0.34363 0.34577 0.35206 0.35269 0.35798 0.36322 0.36892 0.37449 0.37863 0.38329 0.38745 0.39843 0.39932 0.40247 0.40718 0.41076 0.41513 0.42062 0.42612 0.43167 0.44084 0.44265 0.44962 0.45834 0.46595 0.47031 0.47594 0.48367 0.48994 0.49927 0.50774 0.51810 0.52250 0.52736 0.53054 0.53155 0.55025 0.56510 0.57270 0.57544 0.60517 0.60955 0.61323 0.61788 0.62281 0.62508 0.64963 0.66681 0.67074 0.68418 0.68527 0.69440 0.69703 0.70197 0.70703 0.71721 0.74187 0.74771 0.75297 0.79157 0.79247 0.80711 0.81296 0.83549 0.84238 0.85461 0.85885 0.87112 0.88290 0.89713 0.90112 0.91008 0.91280 0.92925 0.93765 0.94357 0.95723 0.96900 0.97903 0.98905 0.99468 0.99880 1.00300 1.01324 1.03102 1.03308 1.06399 1.08063 1.08205 1.09090 1.12566 1.14540 1.16537 1.17826 1.19700 1.21022 1.23534 1.24367 1.24467 1.31883 1.33796 1.36876 1.37957 1.44468 1.45956 1.47603 1.50017 1.69552 1.70372 1.71921 1.79854 1.81919 22.23753 22.37162 22.38598 22.48892 22.51434 22.53373 22.55566 22.56630 22.58082 22.58495 22.64326 22.67426 22.68764 22.69304 22.70608 22.71254 22.75920 22.78077 22.79430 22.80200 31.47999 41.50284 41.51166 41.54307 41.55742 41.58839 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 O O O O O N 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 -0.226351 -0.274210 -0.221445 -0.426150 -0.426406 -0.702977 -0.064915 0.286282 0.352584 0.348162 0.145485 0.159794 0.158040 0.085107 -0.405365 -0.330637 -0.324850 -0.605382 -0.549047 -0.514055 -0.424285 0.544969 -0.395744 -0.432518 0.314848 0.323557 0.252920 0.251723 0.250300 0.262112 0.256344 0.283984 0.223546 0.255370 0.224500 0.316240 0.310596 0.359260 0.358616 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 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.226351 -0.274210 -0.221445 -0.066890 -0.067791 -0.076142 -0.064915 0.286282 0.352584 0.348162 0.145485 0.159794 0.158040 0.085107 -0.152445 -0.078915 -0.074550 -0.343270 -0.292703 -0.230072 -0.200739 0.544969 -0.140374 -0.208017 0.314848 0.323557 0.00000 1.19567749e+00 6.44882024e-01 -2.53107559e+00 3.13781894e+02 1.77091394e+00 2.76864952e+02 6.94057007e+00 1.64452937e-01 1.65657784e+02 -0.0004 0.0002 0.0009 1.0337 3.5969 6.1909 33.1993 38.8104 46.1802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1952 38.8004 46.1769 56.1775 99.3187 126.2593 132.7262 168.7347 174.2738 188.4799 216.0609 241.7558 267.5776 274.8322 298.2123 320.3803 344.7231 346.1851 351.9726 372.6219 380.2969 381.7438 385.2805 408.2717 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