Gaussian 09 GINC-KIMIK2098 CBGUSER 000158895 EM64L-G09RevD.01 1-Sep-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 320.21429999999975 0 1 AuxInfo=1/0/N:25,24,21,22,17,19,18,20,13,15,14,16,12,9,10,23,8,11,7,5,6,4,1,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:43O1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s7;s7;s3s5s6;s2s6;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s2s4;s23;s24;s5;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19813.inp" -scrdir="/scratch/" chk=000158895.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158895 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 8 12 23 11 23 7 11 26 8 11 12 8 9 10 13 15 14 16 27 28 17 29 18 30 19 31 20 32 21 33 22 34 21 35 22 36 37 38 24 25 39 40 41 42 43 1.2265 1.4295 1.3664 1.2241 1.2232 1.4608 1.3931 1.0159 1.3783 1.3761 1.4494 1.5469 1.5336 1.5321 1.3969 1.3968 1.3968 1.3968 1.0952 1.0952 1.3949 1.0866 1.3948 1.0868 1.3949 1.0855 1.3949 1.0838 1.3946 1.086 1.3948 1.0861 1.395 1.0861 1.3949 1.0862 1.0861 1.086 1.5107 1.5188 1.0951 1.0951 1.095 1.0943 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 11 8 8 11 5 5 5 8 8 9 1 1 6 7 7 13 7 7 14 3 3 5 2 2 2 6 6 27 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 4 23 23 23 25 25 39 24 24 24 41 41 42 2 5 5 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 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 24 24 24 25 25 25 25 25 25 23 11 26 26 11 12 12 8 9 10 9 10 10 6 7 7 13 15 15 14 16 16 5 6 6 6 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 4 24 24 25 39 40 39 40 40 41 42 43 42 43 43 115.4223 114.2971 123.4292 122.2657 111.1896 123.9164 124.8833 98.3047 113.3836 108.0037 108.6203 114.4707 113.2246 125.9998 124.5367 109.4614 120.1453 120.1453 119.7093 120.1437 120.1399 119.7163 125.4519 127.8197 106.7281 108.5583 109.7504 109.4052 109.205 108.981 110.8998 120.1434 121.086 118.7697 120.1457 120.9148 118.9394 120.1489 122.348 117.5031 120.1409 122.9348 116.9204 120.0011 120.0043 119.9946 119.9962 120.0126 119.9912 119.9936 120.0341 119.9722 119.9996 120.0511 119.949 120.0037 120.0067 119.9896 120.0013 120.0 119.9987 125.9114 108.8817 125.2067 112.1013 108.4475 108.4603 109.3548 109.2894 109.1394 111.0415 110.3927 111.0446 108.2357 107.7949 108.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 12 12 11 11 11 26 26 26 7 7 26 26 11 11 12 12 8 8 12 12 8 8 8 11 11 11 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 2 2 2 4 4 4 23 23 23 39 39 39 40 40 40 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 12 12 12 23 23 7 7 7 7 7 7 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 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 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 6 27 28 4 24 8 9 10 8 9 10 3 6 3 6 1 7 1 7 3 5 3 5 2 27 28 2 27 28 1 6 1 6 1 6 13 15 13 15 13 15 14 16 14 16 14 16 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 25 39 40 25 39 40 41 42 43 41 42 43 41 42 43 -178.2072 -58.9178 62.9753 -0.018 -179.9073 -0.9833 -115.4817 118.2002 -179.976 65.5255 -60.7925 -179.9103 0.297 -0.9044 179.3028 178.1704 -1.3258 -0.688 179.8158 -179.1154 0.6708 -0.2703 179.5159 89.829 -29.8018 -151.0865 -88.8733 151.4958 30.2111 -178.1622 1.343 -59.9702 119.535 67.6573 -112.8375 176.4957 -3.4793 68.3314 -111.6436 -60.0017 120.0233 66.4103 -113.5651 174.7572 -5.2182 -60.0008 120.0238 -179.9743 0.3936 0.0008 -179.6313 179.9852 -0.0666 0.0101 179.9583 -179.9804 -0.1146 -0.0048 179.861 179.9836 0.7318 0.008 -179.2437 -0.0075 -179.9056 179.633 -0.2651 -0.0024 179.9598 -179.8708 0.0914 -0.0143 179.9814 -179.965 0.0307 -0.0041 -179.8349 179.2916 -0.5392 0.0033 -179.97 179.9015 -0.0719 0.0064 179.9477 -179.9558 -0.0145 0.0076 179.9809 -179.9882 -0.0148 -0.0032 -179.9445 179.8279 -0.1135 -179.2605 59.9064 -58.5007 0.8492 -119.9839 121.6089 59.8655 179.9127 -60.0591 -179.8273 -59.7801 60.248 -60.4134 59.6338 179.6619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 89832 LenC2= 14630 LenP2D= 45602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.52D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00201 0.00307 0.00427 0.00515 0.00764 0.00842 0.01035 0.01418 0.01503 0.01737 0.01815 0.02072 0.02120 0.02137 0.02144 0.02145 0.02150 0.02154 0.02156 0.02157 0.02157 0.02158 0.02163 0.02168 0.02183 0.02191 0.02216 0.02236 0.02487 0.03678 0.04356 0.04451 0.05269 0.05562 0.05645 0.05687 0.06856 0.07247 0.07743 0.09224 0.09543 0.11280 0.12754 0.13194 0.13844 0.15304 0.15657 0.15742 0.15966 0.15983 0.15991 0.15996 0.16000 0.16004 0.16006 0.16008 0.16025 0.16036 0.16065 0.19499 0.21764 0.21937 0.21955 0.22004 0.22013 0.22405 0.23350 0.23618 0.23892 0.24571 0.24753 0.24919 0.25217 0.25913 0.26148 0.28164 0.28512 0.29413 0.30099 0.30627 0.30757 0.32631 0.33780 0.34202 0.34226 0.34238 0.34294 0.34316 0.34367 0.34898 0.35211 0.35243 0.35264 0.35268 0.35270 0.35273 0.35278 0.35390 0.35454 0.35753 0.38165 0.41577 0.42191 0.42294 0.42405 0.42546 0.44078 0.44805 0.44985 0.45493 0.46294 0.46327 0.46401 0.46445 0.46502 0.46647 0.47820 0.49970 0.59321 0.90945 0.92615 0.93591 RFO step: Lambda=-1.22131667D-07. 1 2 3 0.00107337 0.00000113 0.00000000 0.00000083 0.00000068 0.00000068 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 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 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 2.36233 2.81436 2.67106 2.36614 2.35828 2.80370 2.61153 1.92521 2.65078 2.72865 2.72609 2.96275 2.91984 2.91723 2.67982 2.67340 2.68157 2.67530 2.08444 2.08088 2.66544 2.06941 2.66627 2.07243 2.67196 2.06916 2.67049 2.06894 2.67429 2.07023 2.67295 2.07027 2.66969 2.07051 2.66986 2.07012 2.07053 2.07024 2.86969 2.90743 2.09128 2.09192 2.08462 2.08657 2.08525 2.03623 2.00133 2.14654 2.11941 1.96223 2.18037 2.13980 1.75577 1.96427 1.92033 1.87875 1.96642 1.96784 2.20104 2.21826 1.86381 2.07723 2.12024 2.08467 2.06947 2.13260 2.07877 2.25693 2.18548 1.84063 1.89464 1.89599 1.87965 1.93989 1.88785 1.96380 2.09815 2.08751 2.09748 2.10399 2.08891 2.09013 2.09862 2.09096 2.09360 2.09994 2.10100 2.08202 2.09918 2.08860 2.09541 2.09621 2.09097 2.09598 2.09826 2.08877 2.09614 2.10049 2.08816 2.09454 2.08735 2.09794 2.09788 2.08690 2.09810 2.09817 2.14829 1.91317 2.22170 1.96796 1.88180 1.87529 1.94656 1.94283 1.84329 1.93703 1.92365 1.93956 1.89408 1.87463 1.89330 -2.30574 -0.19420 1.93731 -0.09017 3.05881 0.00321 -1.99174 2.08095 -2.94987 1.33836 -0.87213 -3.10288 0.02141 -0.14656 2.97773 -3.10993 0.04334 0.07354 -3.05638 3.08417 -0.04104 -0.09818 3.05980 1.38667 -0.69758 -2.86165 -1.70898 2.48997 0.32589 3.12600 -0.02742 -1.09843 2.03133 1.08203 -2.07139 -3.02701 0.16405 1.33740 -1.75473 -0.84221 2.34885 1.38548 -1.68192 -2.95395 0.26184 -0.82301 2.39278 -3.10540 0.02598 -0.01225 3.11914 3.11043 -0.02607 0.01851 -3.11800 -3.05757 0.10338 0.01216 -3.11008 3.06156 -0.10286 -0.00546 3.11331 -0.00108 3.13829 -3.13241 0.00696 -0.00831 3.14066 3.11392 -0.02029 -0.01149 3.13535 3.12501 -0.01134 -0.00512 3.13288 -3.12413 0.01387 0.00820 -3.13830 -3.13116 0.00552 -0.00236 -3.13620 3.13184 -0.00201 -0.00193 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-0.00043 -0.00040 -0.00045 -0.00002 -0.00007 -0.00002 -0.00002 0.00008 -0.00021 0.00003 0.00001 0.00019 -0.00003 -0.00013 -0.00032 0.00011 0.00022 0.00008 -0.00010 -0.00006 0.00000 0.00001 0.00002 -0.00010 -0.00001 0.00001 0.00000 0.00009 -0.00002 -0.00003 -0.00002 0.00008 -0.00001 -0.00004 0.00000 -0.00011 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00016 -0.00006 -0.00001 0.00007 -0.00001 -0.00002 0.00000 0.00010 0.00005 -0.00007 -0.00023 -0.00007 -0.00019 0.00027 0.00007 0.00020 -0.00004 0.00016 -0.00013 -0.00022 -0.00009 0.00008 0.00001 -0.00001 -0.00003 0.00004 -0.00012 0.00006 0.00008 0.00000 0.00007 -0.00007 0.00017 -0.00009 -0.00002 0.00011 0.00010 -0.00027 -0.00003 -0.00014 0.00017 -0.00005 0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00008 -0.00001 0.00011 -0.00010 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00006 0.00001 0.00002 -0.00002 0.00004 -0.00008 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00009 -0.00007 0.00013 0.00011 -0.00009 0.00010 -0.00011 -0.00016 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00137 0.00155 0.00116 -0.00082 -0.00064 -0.00070 -0.00099 -0.00082 0.00081 0.00051 0.00068 0.00032 0.00076 -0.00114 -0.00071 0.00018 0.00006 0.00003 -0.00009 -0.00007 -0.00048 0.00007 -0.00035 0.00021 0.00014 0.00033 0.00005 -0.00001 0.00018 0.00023 0.00035 0.00054 0.00066 0.00029 0.00042 0.00066 0.00061 0.00039 0.00034 0.00058 0.00054 -0.00068 -0.00097 -0.00069 -0.00098 -0.00075 -0.00103 -0.00020 -0.00016 -0.00015 -0.00012 0.00014 0.00020 0.00009 0.00015 -0.00018 -0.00008 0.00010 0.00020 0.00015 0.00011 -0.00014 -0.00017 0.00010 0.00002 0.00007 -0.00001 0.00001 0.00003 -0.00009 -0.00007 0.00002 0.00001 -0.00004 -0.00005 0.00005 0.00005 0.00009 0.00009 0.00001 0.00005 0.00009 0.00013 -0.00009 -0.00005 -0.00011 -0.00006 -0.00007 -0.00011 -0.00006 -0.00010 0.00006 0.00001 0.00007 0.00002 -0.00283 -0.00311 -0.00294 -0.00264 -0.00292 -0.00275 -0.00056 -0.00053 -0.00053 -0.00026 -0.00023 -0.00023 -0.00046 -0.00044 -0.00043 2.36231 2.81429 2.67104 2.36612 2.35836 2.80350 2.61157 1.92522 2.65097 2.72862 2.72596 2.96243 2.91995 2.91745 2.67990 2.67329 2.68151 2.67530 2.08445 2.08090 2.66534 2.06940 2.66629 2.07243 2.67205 2.06913 2.67047 2.06893 2.67437 2.07022 2.67291 2.07026 2.66958 2.07051 2.66987 2.07011 2.07053 2.07023 2.86953 2.90737 2.09127 2.09198 2.08462 2.08655 2.08526 2.03633 2.00137 2.14647 2.11919 1.96216 2.18018 2.14007 1.75584 1.96447 1.92029 1.87890 1.96629 1.96763 2.20095 2.21834 1.86383 2.07723 2.12021 2.08471 2.06934 2.13266 2.07885 2.25693 2.18556 1.84057 1.89480 1.89590 1.87963 1.94001 1.88796 1.96353 2.09812 2.08737 2.09766 2.10394 2.08897 2.09011 2.09860 2.09097 2.09360 2.09988 2.10098 2.08210 2.09917 2.08871 2.09530 2.09621 2.09094 2.09601 2.09824 2.08873 2.09620 2.10049 2.08817 2.09451 2.08739 2.09786 2.09793 2.08691 2.09811 2.09814 2.14826 1.91326 2.22164 1.96808 1.88191 1.87520 1.94665 1.94273 1.84313 1.93702 1.92366 1.93958 1.89410 1.87460 1.89329 -2.30438 -0.19266 1.93847 -0.09099 3.05817 0.00252 -1.99273 2.08013 -2.94906 1.33887 -0.87145 -3.10256 0.02217 -0.14771 2.97702 -3.10975 0.04340 0.07357 -3.05647 3.08410 -0.04152 -0.09811 3.05945 1.38687 -0.69744 -2.86132 -1.70893 2.48995 0.32607 3.12623 -0.02707 -1.09789 2.03200 1.08232 -2.07098 -3.02635 0.16466 1.33779 -1.75439 -0.84162 2.34938 1.38480 -1.68289 -2.95464 0.26086 -0.82375 2.39175 -3.10560 0.02582 -0.01240 3.11902 3.11057 -0.02587 0.01860 -3.11785 -3.05774 0.10330 0.01227 -3.10988 3.06171 -0.10275 -0.00559 3.11314 -0.00098 3.13831 -3.13234 0.00695 -0.00829 3.14069 3.11384 -0.02037 -0.01147 3.13535 3.12497 -0.01140 -0.00506 3.13293 -3.12404 0.01395 0.00821 -3.13825 -3.13108 0.00565 -0.00245 -3.13625 3.13173 -0.00207 -0.00200 -3.13873 3.13434 -0.00239 0.00911 -3.14028 -3.12887 0.00492 3.10482 0.94798 -1.03127 -0.02880 -2.18565 2.11829 1.03847 3.13732 -1.04638 -3.12418 -1.02533 1.07416 -1.07051 1.02833 3.12783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.005205 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.424962e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 8 12 23 11 23 7 11 26 8 11 12 8 9 10 13 15 14 16 27 28 17 29 18 30 19 31 20 32 21 33 22 34 21 35 22 36 37 38 24 25 39 40 41 42 43 1.2501 1.4893 1.4135 1.2521 1.2479 1.4837 1.382 1.0188 1.4027 1.4439 1.4426 1.5678 1.5451 1.5437 1.4181 1.4147 1.419 1.4157 1.103 1.1012 1.4105 1.0951 1.4109 1.0967 1.4139 1.095 1.4132 1.0948 1.4152 1.0955 1.4145 1.0955 1.4127 1.0957 1.4128 1.0955 1.0957 1.0955 1.5186 1.5385 1.1067 1.107 1.1031 1.1042 1.1035 -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 = 0.0001|-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 = -0.0001|-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 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 12 7 7 11 8 8 11 5 5 5 8 8 9 1 1 6 7 7 13 7 7 14 3 3 5 2 2 2 6 6 27 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 4 23 23 23 25 25 39 24 24 24 41 41 42 2 5 5 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 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 24 24 24 25 25 25 25 25 25 23 11 26 26 11 12 12 8 9 10 9 10 10 6 7 7 13 15 15 14 16 16 5 6 6 6 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 4 24 24 25 39 40 39 40 40 41 42 43 42 43 43 116.6673 114.6676 122.9879 121.4333 112.4275 124.926 122.6013 100.5982 112.5445 110.0269 107.6442 112.6674 112.7491 126.1105 127.097 106.7887 119.0168 121.4806 119.4426 118.5718 122.1892 119.1049 129.3126 125.2189 105.4606 108.5547 108.6321 107.696 111.1477 108.1661 112.5173 120.2152 119.6054 120.1769 120.5496 119.6856 119.7555 120.2419 119.8031 119.9544 120.3179 120.3783 119.291 120.2741 119.6677 120.058 120.1039 119.8037 120.0911 120.2216 119.6775 120.1002 120.349 119.6427 120.008 119.5966 120.203 120.1998 119.5703 120.2121 120.2161 123.0879 109.6163 127.2942 112.7556 107.819 107.4462 111.5296 111.3162 105.6126 110.9836 110.2169 111.1283 108.5225 107.4086 108.4783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 12 12 11 11 11 26 26 26 7 7 26 26 11 11 12 12 8 8 12 12 8 8 8 11 11 11 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 2 2 2 4 4 4 23 23 23 39 39 39 40 40 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 23 23 7 7 7 7 7 7 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 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 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 27 28 4 24 8 9 10 8 9 10 3 6 3 6 1 7 1 7 3 5 3 5 2 27 28 2 27 28 1 6 1 6 1 6 13 15 13 15 13 15 14 16 14 16 14 16 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 25 39 40 25 39 40 41 42 43 41 42 43 41 42 -132.1093 -11.1271 110.9995 -5.1662 175.2569 0.1842 -114.1183 119.2298 -169.0151 76.6824 -49.9695 -177.782 1.2267 -8.3975 170.6112 -178.186 2.4832 4.2133 -175.1175 176.7099 -2.3513 -5.6252 175.3136 79.4501 -39.9683 -163.9607 -97.9171 142.6645 18.6721 179.1066 -1.5712 -62.9354 116.3868 61.9957 -118.6821 -173.4346 9.3994 76.6273 -100.5387 -48.2549 134.5791 79.3822 -96.3667 -169.2488 15.0023 -47.1548 137.0963 -177.9265 1.4887 -0.7017 178.7134 178.2146 -1.4939 1.0604 -178.648 -175.1857 5.923 0.6969 -178.1944 175.4145 -5.8932 -0.3126 178.3798 -0.0619 179.8108 -179.4737 0.399 -0.4759 179.9467 178.4147 -1.1628 -0.6583 179.6421 179.0497 -0.6499 -0.2932 179.5011 -178.9997 0.7946 0.4697 -179.8115 -179.4025 0.3163 -0.1351 -179.6912 179.4411 -0.1149 -0.1107 -179.8295 179.5877 -0.1311 0.5183 -179.9256 -179.2752 0.2809 178.0551 54.4934 -58.9186 -1.4993 -125.061 121.527 59.5325 179.7856 -59.9224 -178.9871 -58.734 61.5579 -61.3089 58.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.21429999999975 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1.095195 6.366058 6.436223 6.028501 5.314165 7.512068 7.421986 7.228277 6.473110 7.892460 7.438007 2.663723 4.031591 5.081691 4.749546 1.804046 0.000000 2.705772 5.794564 6.174610 7.594678 4.183496 4.409498 2.756630 3.059721 2.167781 2.992987 4.965780 5.429882 1.086552 3.754466 3.408633 3.334392 2.141364 4.623307 3.876039 4.289110 3.392024 4.850212 6.928540 7.528728 8.871472 4.778765 5.316255 6.361200 0.000000 5.043272 7.075109 5.132446 9.051445 2.974474 4.916438 2.752657 4.267525 2.992698 2.166130 4.338191 6.353708 3.757590 1.086811 3.333399 3.407750 4.628061 2.143314 4.290621 3.876265 4.854200 3.393490 8.422423 9.213764 10.694283 2.586752 6.715560 6.757522 4.092433 0.000000 4.667049 5.284405 3.947514 7.564279 2.460044 3.989371 2.778046 3.764720 2.179851 3.900670 3.340420 5.245491 3.415617 4.041405 1.085463 5.197482 3.874374 5.403553 2.126570 6.315016 3.382177 6.400885 6.604436 6.929825 8.444575 2.310042 5.955696 5.759142 4.331104 3.389619 0.000000 2.439737 5.286565 5.092878 6.471796 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7.183285 3.439099 7.148713 1.095669 8.273792 2.179199 8.265361 7.214999 6.998111 8.240096 5.009344 7.585252 7.379897 5.014699 5.019420 2.503174 7.500722 4.346984 7.424044 0.000000 4.987213 7.759326 6.810156 8.107146 5.444018 5.677999 4.762950 4.954582 5.892087 3.442937 5.950488 6.545446 5.927305 3.914786 7.182465 2.174481 7.227372 3.437436 8.288347 1.095459 8.312391 2.178114 8.371368 9.627036 10.542219 5.697235 6.199663 6.989612 5.140954 5.011134 7.463008 2.490647 7.531874 4.345621 9.272609 0.000000 6.214597 7.407522 8.000743 8.794828 6.221830 6.939528 5.477599 6.104193 3.933268 6.245772 7.054466 7.888803 3.443293 6.144504 3.444151 7.428662 2.182500 7.252062 2.180275 8.364832 1.095680 8.294702 7.951532 7.683290 8.627611 6.483103 8.372119 8.689669 4.348729 5.417849 4.347155 7.780590 2.515095 7.468244 2.513380 9.309799 0.000000 6.537086 9.369838 7.847959 10.114584 6.079034 7.109344 5.477646 6.293473 6.262948 3.937191 7.002391 8.265549 6.218189 3.441576 7.400125 3.444567 7.308657 2.181829 8.335333 2.180398 8.298648 1.095523 10.161563 11.266726 12.311037 5.961902 8.161060 8.687273 5.576017 4.345198 7.727830 4.340413 7.562306 2.515010 9.258321 2.512031 9.197990 0.000000 5.543284 2.586571 5.842777 3.182296 6.580588 4.907145 6.633740 5.521152 6.636739 8.034373 5.681792 4.029289 7.235543 9.173931 6.433926 8.405279 7.625267 10.463917 6.878098 9.798319 7.465113 10.748340 2.135247 1.106657 2.200339 7.425469 4.438065 4.362778 7.644057 9.159882 6.243895 7.751547 8.295626 11.348017 7.041023 10.237221 8.036230 11.810337 0.000000 4.477955 2.615678 5.992965 3.160975 6.061424 4.518242 5.758141 4.681197 5.513229 7.117203 5.470285 4.000429 5.853446 8.206545 5.440890 7.550543 6.123159 9.492590 5.738504 8.931478 6.075684 9.819739 2.130609 1.106995 2.197911 6.962018 4.288937 4.717052 6.239238 8.172071 5.536732 6.971555 6.689109 10.351647 6.054697 9.421849 6.615805 10.880132 1.763387 0.000000 5.445876 4.119406 7.822428 2.860910 7.960325 6.044712 7.449528 6.088160 7.394381 8.553874 7.283002 5.186528 7.442403 9.779191 7.648130 8.623030 7.754239 10.909705 7.959622 9.885760 8.014034 10.962316 2.813268 2.190796 1.103135 8.944429 4.931669 5.909153 7.510116 9.951170 7.868387 7.834910 8.056288 11.855508 8.407399 10.132878 8.500543 11.941005 3.116904 2.561508 0.000000 6.598330 4.573946 8.167770 3.990851 8.523932 6.773455 8.216738 7.003355 8.001967 9.502175 7.797213 5.918112 8.192601 10.649185 7.939661 9.770026 8.334054 11.888007 8.093736 11.107131 8.292163 12.100825 3.496305 2.181843 1.104165 9.438211 5.954924 6.474112 8.475247 10.666210 8.035953 9.060195 8.723165 12.779197 8.313755 11.461671 8.656610 13.128969 2.537229 2.535501 1.791641 0.000000 6.360294 4.104352 7.711613 2.884074 8.370262 6.346793 8.154875 6.764038 8.277204 9.340711 7.448927 5.212075 8.584495 10.614637 8.394442 9.389493 9.001059 11.775174 8.828340 10.684408 9.125476 11.811217 2.818637 2.192875 1.103469 9.317531 5.064845 5.631232 8.724789 10.788126 8.390463 8.544397 9.446623 12.745751 9.154453 10.903437 9.660574 12.804154 2.568430 3.116930 1.778463 1.791415 0.000000 0.3041747 0.1461190 0.1232900 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 89832 LenC2= 14801 LenP2D= 46200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.67D-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= 274 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.24533581259 -1142.94324269413 0.302093118455 -1143.61967164240 -0.676428948261 -1143.72625457276 -0.106582930367 -1143.77994171455 -0.053687141789 -1143.78889649544 -0.008954780890 -1143.78958390835 -0.000687412908 -1143.78965702157 -0.000073113222 -1143.78966712337 -0.000010101799 -1143.78976984989 -0.000102726516 -1143.78976964581 0.000000204072 -1143.78977042725 -0.000000781433 -1143.78977056788 -0.000000140627 -1143.78977061656 -0.000000048685 -1143.78977062014 -0.000000003579 -1143.78977062024 -0.000000000103 -1143.78977062020 0.000000000045 -1143.78977062032 -0.000000000126 -1143.78977062 18 1.139824691686e+03 -6.944205801414e+03 2.522723416043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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. -1.44634673e+00 -8.48731789e-01 -3.56620021e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 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 0.008970612 -0.001589841 0.039407319 -0.008679432 -0.018434529 -0.005891107 0.027632955 0.015933990 -0.034768289 0.005126035 0.040670451 0.011130590 0.003434895 -0.003909754 -0.007450448 0.022300170 0.006503073 0.025315023 0.002790457 0.002227945 -0.012781633 -0.017868991 -0.004594678 0.002019925 0.001988308 0.013718198 -0.006506154 0.015806937 -0.007267249 0.012553986 -0.037651130 -0.013268045 -0.020549514 -0.022661515 0.015859978 -0.004598500 -0.004125664 0.004707436 0.011953707 -0.002860634 -0.006560801 -0.007890993 0.001535004 -0.002079505 -0.010296457 0.003241622 0.008081068 0.006874292 -0.002150930 -0.001737351 0.008294042 -0.007122761 -0.001900198 -0.006609931 -0.000243856 -0.007840878 -0.005316265 -0.002346723 0.007205404 0.004766481 -0.002034792 -0.013863431 0.000470310 -0.010243102 0.008446791 0.004389770 0.017550671 -0.039949110 -0.005395861 0.004808605 0.000856720 0.001800598 0.006275669 0.001795745 0.001864866 0.001757914 0.003360332 -0.002166656 -0.001502080 0.003130998 0.004550553 0.000234780 0.005179122 -0.003115649 0.000827761 0.005755094 0.002637216 0.000226527 -0.006501689 -0.003705648 0.003478758 0.005637119 -0.003817437 0.007265077 -0.003978008 0.002280537 -0.001596430 -0.001760239 0.005885932 -0.005273381 -0.000937449 -0.003454063 0.000613406 -0.003876030 -0.005137891 0.000623019 0.004393172 0.004525394 -0.001187009 -0.006633521 0.000857557 -0.005465539 0.003709679 0.001400863 -0.004973887 -0.005033837 -0.005226077 -0.006289055 -0.006223380 -0.000605723 0.001285706 0.002357540 0.004921574 0.003375060 -0.005672409 -0.000514770 0.003126962 0.004082076 -0.002101468 0.040670451 0.010963401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.81150701727 -1143.81178622712 -0.000279209850 -1143.81178482413 0.000001402991 -1143.81178717277 -0.000002348648 -1143.81203904527 -0.000251872500 -1143.81203814755 0.000000897724 -1143.81203968960 -0.000001542053 -1143.81203991506 -0.000000225457 -1143.81203997361 -0.000000058548 -1143.81203997744 -0.000000003829 -1143.81203997776 -0.000000000322 -1143.81203997778 -0.000000000019 -1143.81203997776 0.000000000014 -1143.81203998 13 1.138316904056e+03 -6.938522323137e+03 2.520992996065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85911 0.97757 0.86205 1.25730 1.06047 1.05532 0.40280 0.36683 0.21481 1.13244 0.85924 0.95315 0.90190 1.09613 1.13393 1.17764 0.29260 0.34962 0.36426 1.13253 0.85917 0.97663 0.84746 1.22311 1.07277 1.08419 0.39835 0.36667 0.26889 1.13254 0.85915 0.97809 0.85503 1.16238 1.12887 1.08412 0.41464 0.29644 0.32814 1.15911 0.83110 0.81299 0.76499 0.99105 1.16234 0.96961 0.20034 0.41360 0.14696 1.15919 0.83098 0.82715 0.68930 0.99080 1.12868 0.97970 0.10679 0.39581 0.07677 1.17435 0.81361 0.72054 0.70835 0.90004 0.90573 0.76535 0.03151 0.08453 -0.06307 1.17452 0.81388 0.78464 0.30805 0.87620 0.74853 0.85772 0.09468 0.15579 0.06209 1.17439 0.81384 0.74979 0.43259 0.79853 0.86675 0.92065 0.19686 -0.17109 -0.19884 1.17439 0.81388 0.75106 0.41653 0.88677 0.87473 0.82326 -0.19399 -0.08147 0.08866 1.17447 0.81436 0.79256 0.11708 0.84898 0.79668 0.85540 0.16352 0.14568 0.09515 1.17437 0.81423 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0.92283 0.13020 0.15297 0.15565 1.17423 0.81442 0.72478 0.68299 0.88617 0.92836 0.89555 0.17318 0.20874 0.17092 0.48568 0.17431 0.50178 0.22380 0.50763 0.23821 0.51306 0.22537 0.51480 0.23007 0.51417 0.22708 0.51533 0.23324 0.51549 0.25445 0.51563 0.25306 0.51567 0.25472 0.51524 0.25236 0.51549 0.25260 0.51527 0.25022 0.50621 0.24965 0.50559 0.24427 0.50878 0.25742 0.51059 0.27400 0.50910 0.26302 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 O O O O N N 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 -0.188799 -0.260897 -0.229759 -0.239404 -0.452092 -0.185172 -0.040933 0.123889 0.416529 0.446185 0.196134 -0.277789 -0.337589 -0.383845 -0.410826 -0.389351 -0.234543 -0.236533 -0.225744 -0.234971 -0.242678 -0.240402 0.312262 -0.480941 -0.659351 0.340010 0.274423 0.254161 0.261565 0.255132 0.258746 0.251431 0.230056 0.231308 0.229607 0.232406 0.231909 0.234506 0.244142 0.250132 0.233800 0.215407 0.227878 0.00000 -1.45199035e+00 -9.17873984e-01 -1.31818741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6906 -2.3330 -0.3350 4.3790 -132.3000 -132.5272 -156.4650 -11.0123 -3.0810 4.7406 8.1308 7.9035 -16.0343 -11.0123 -3.0810 4.7406 -64.7860 -40.9412 48.1378 -30.2610 -23.0477 -14.5291 -48.9727 -40.8476 29.7429 -19.3639 -7257.8135 -2925.3776 -1556.9266 -158.8806 -136.8046 239.7416 97.5495 85.4607 99.6731 -1814.8109 -1601.0234 -758.3944 -21.7031 -91.4477 41.3261 0 -1143.81204 5.032E-9 3.64E-5 6.0450238,5.876085,-11.9211088,-8.1873655,-2.2906495,3.5244986 C01 [X(C19H18N2O4)] -1.4519904 -0.917874 -0.1318187 @ 0.000002403 0.000002950 -0.000019081 0.000015456 0.000028616 -0.000033340 -0.000001611 -0.000028026 0.000014193 0.000011403 0.000024979 0.000031485 -0.000001331 -0.000024057 0.000095999 0.000095577 0.000039228 -0.000069561 0.000128164 0.000038095 -0.000111906 -0.000135173 -0.000042431 0.000047170 -0.000007575 -0.000059576 -0.000018660 -0.000061887 0.000048131 0.000029456 -0.000028063 0.000071574 -0.000016511 -0.000081440 -0.000049816 0.000002614 -0.000012287 -0.000074423 0.000053942 0.000033803 -0.000017521 -0.000010690 -0.000003786 0.000071892 0.000010036 0.000006647 0.000015134 0.000013415 -0.000016911 0.000076107 0.000016199 -0.000004477 0.000021758 0.000014758 -0.000014889 -0.000060629 0.000045818 0.000011822 -0.000009583 -0.000003927 0.000023821 0.000001509 -0.000079204 -0.000000472 -0.000013337 -0.000014640 0.000007824 -0.000104415 -0.000003161 0.000020317 0.000088684 0.000037899 -0.000005239 -0.000019173 -0.000017915 0.000009566 0.000010831 -0.000004466 0.000013480 -0.000001697 0.000002971 0.000016996 0.000002582 0.000011836 0.000007481 0.000014604 -0.000017416 -0.000004350 0.000004310 0.000001927 -0.000000091 -0.000006656 0.000008276 -0.000000797 -0.000010401 -0.000000944 0.000002361 -0.000015081 -0.000012245 0.000004472 0.000002385 0.000000325 -0.000000155 0.000010543 -0.000004515 -0.000000972 -0.000002065 0.000001257 -0.000009465 0.000004740 0.000003166 0.000007018 0.000001734 0.000002947 -0.000015430 -0.000019222 -0.000007727 -0.000005892 -0.000016444 0.000002446 0.000000528 -0.000000254 -0.000002709 -0.000006666 0.000003476 0.000001083 -0.000000180 -0.000009055 -0.000000595 320.21429999999975 AuxInfo=1/0/N:25,24,21,22,17,19,18,20,13,15,14,16,12,9,10,23,8,11,7,5,6,4,1,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:43O1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s7;s7;s3s5s6;s2s6;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s2s4;s23;s24;s5;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000158895 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:25,24,21,22,17,19,18,20,13,15,14,16,12,9,10,23,8,11,7,5,6,4,1,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:43O1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s7;s7;s3s5s6;s2s6;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s2s4;s23;s24;s5;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13499.inp" -scrdir="/scratch/" chk=000158895-Freq.chk nprocshared=4 mem=3GB #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 000158895 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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| 0.000187 0.000056 0.111465 0.026410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.751474e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2135.4003640659 286 672 286 89 89 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 43 43 43 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 0 320.21429999999975 AuxInfo=1/0/N:25,24,21,22,17,19,18,20,13,15,14,16,12,9,10,23,8,11,7,5,6,4,1,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:43O1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s7;s7;s3s5s6;s2s6;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s2s4;s23;s24;s5;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.434282 0.000000 4.707696 3.714027 0.000000 3.961044 2.341199 5.668886 0.000000 3.572300 4.331940 2.381208 6.166089 0.000000 2.365857 2.380411 2.395424 3.958081 2.249151 0.000000 2.526875 4.408622 3.629816 5.891016 1.483656 2.386667 0.000000 1.250093 3.180824 3.559832 4.364814 2.348386 1.402734 1.567817 0.000000 3.100200 4.854959 4.622820 6.407535 2.519214 3.418945 1.545113 2.512755 0.000000 3.193278 5.698716 4.598941 6.871283 2.480539 3.501878 1.543733 2.589716 2.572006 0.000000 3.568478 3.347601 1.252108 5.242721 1.381964 1.443939 2.412987 2.366033 3.480759 3.487560 0.000000 2.971493 1.489294 2.951594 2.779885 3.630925 1.442585 3.792105 2.523047 4.687972 4.841556 2.531920 0.000000 3.260486 5.630871 5.941375 6.800864 3.826480 4.399904 2.554222 3.201147 1.418098 3.036809 4.745548 5.542059 0.000000 4.495877 6.933249 5.461566 8.236550 3.211159 4.754897 2.547959 3.895930 3.019950 1.419027 4.461398 6.151836 3.336031 0.000000 4.176141 5.006194 4.614926 6.873006 2.865174 3.948866 2.582966 3.458294 1.414701 3.767323 3.708646 5.113258 2.446359 3.996902 0.000000 3.224495 5.953502 5.064819 6.712280 3.409188 3.777586 2.591490 2.932955 3.788163 1.415708 4.034579 4.878857 4.046529 2.443806 5.055632 0.000000 4.414358 6.431825 7.002365 7.596285 4.969807 5.557222 3.857767 4.449315 2.452284 4.393217 5.870896 6.602398 1.410491 4.456811 2.823395 5.429654 0.000000 5.510199 8.146513 6.539012 9.277501 4.450074 5.898418 3.854882 5.044304 4.391285 2.457576 5.618470 7.238350 4.491418 1.410930 5.383671 2.824917 5.530724 0.000000 5.132825 5.900803 5.924227 7.668627 4.277461 5.213536 3.879778 4.642788 2.452657 4.927223 5.074983 6.253895 2.824028 4.969142 1.413943 6.219426 2.444050 6.274414 0.000000 4.530983 7.332483 6.216183 7.955898 4.597613 5.145355 3.883714 4.343803 4.949613 2.453789 5.289464 6.195293 5.037795 2.819375 6.209966 1.413162 6.336781 2.443188 7.303377 0.000000 5.236698 6.559490 7.001398 8.006758 5.156219 5.906066 4.381979 5.052282 2.837590 5.184630 6.013686 6.920794 2.450469 5.165071 2.450707 6.379925 1.415172 6.341704 1.412739 7.362132 0.000000 5.529320 8.324230 6.871760 9.158241 5.026713 6.064664 4.382412 5.229055 5.199726 2.841670 5.971529 7.261038 5.230839 2.448143 6.352722 2.451671 6.388419 1.414464 7.333765 1.412827 7.353248 0.000000 3.850739 1.413466 5.085736 1.247949 5.594566 3.528859 5.429152 4.032283 5.766442 6.620671 4.682479 2.470916 6.278614 7.909361 6.015327 6.719847 6.971779 9.073985 6.743808 8.059168 7.193556 9.144258 0.000000 4.825323 2.396907 6.005441 2.481926 6.434784 4.634420 6.253546 5.023151 6.245778 7.573269 5.634246 3.785322 6.673145 8.757230 6.241476 7.858831 7.081175 10.005740 6.684484 9.230205 7.093863 10.221156 1.518574 0.000000 5.785782 3.776294 7.460247 2.901440 7.855720 5.959262 7.539416 6.221762 7.497542 8.763959 7.069947 5.013119 7.727882 9.979728 7.580923 8.923692 8.042672 11.175258 7.909805 10.243164 8.137705 11.298662 2.545709 1.538547 0.000000 4.530161 5.253905 2.711698 7.152866 1.018778 3.218877 2.210219 3.332295 3.020871 2.798041 2.101478 4.550387 4.321579 3.100922 3.156347 3.814821 5.378485 4.241818 4.498204 4.791739 5.455168 4.971289 6.558237 7.354720 8.804652 0.000000 2.781877 2.117634 3.883340 2.289243 4.321932 2.108526 4.205509 2.748859 5.161301 5.019291 3.374110 1.103038 5.799442 6.410199 5.804539 4.773925 6.903565 7.375910 6.914575 6.010351 7.407063 7.209314 2.495612 3.980023 4.946499 5.267027 0.000000 3.993912 2.104167 2.521021 3.393839 3.910130 2.069807 4.423350 3.381297 5.422653 5.415878 2.595455 1.101156 6.418339 6.664318 5.713948 5.431150 7.494471 7.707231 6.907872 6.673372 7.716542 7.714951 3.112768 4.360241 5.590179 4.685913 1.832905 0.000000 2.960681 5.888087 6.294229 6.746343 4.183693 4.533278 2.737973 3.178682 2.178207 2.773007 5.051008 5.625546 1.095083 3.195369 3.437453 3.466921 2.177509 4.134580 3.919058 4.342477 3.443287 4.633657 6.419765 6.971356 7.919143 4.729894 5.684622 6.545918 0.000000 4.934013 7.087014 5.559061 8.598043 3.240042 5.048403 2.732880 4.249019 2.721101 2.181228 4.604195 6.483345 3.126516 1.096681 3.388553 3.438042 4.013746 2.174701 4.218244 3.915805 4.487709 3.439984 8.121360 8.813708 10.088607 2.974823 6.884145 6.987422 3.318836 0.000000 4.569086 4.785087 3.847700 6.876681 2.473423 3.728225 2.790257 3.629237 2.177177 4.067837 3.160553 4.855026 3.439212 4.341172 1.094952 5.326118 3.918255 5.725020 2.178123 6.504742 3.441563 6.677466 5.956995 6.221639 7.662825 2.634492 5.697154 5.265109 4.342402 3.751125 0.000000 2.639686 5.283414 4.854289 5.790875 3.592305 3.277817 2.817427 2.537496 4.099919 2.184161 3.851474 4.142625 4.382336 3.441515 5.353797 1.094838 5.774612 3.919526 6.545037 2.170163 6.726524 3.437444 5.929861 7.164583 8.154202 4.206777 3.863880 4.732168 3.782693 4.350364 5.580589 0.000000 4.949537 7.203328 8.002326 8.118693 5.946951 6.406102 4.725743 5.202816 3.442453 5.055105 6.837375 7.386209 2.172399 5.066787 3.918878 5.937518 1.095519 5.959885 3.438277 6.710547 2.180811 6.728764 7.589061 7.658599 8.463342 6.369779 7.566870 8.335747 2.503219 4.714074 5.013699 6.276320 0.000000 6.508705 9.088868 7.326574 10.306827 5.220196 6.857199 4.720657 6.020084 5.043873 3.447515 6.463350 8.231200 5.087287 2.174274 5.877506 3.920436 5.935727 1.095538 6.621749 3.437820 6.650720 2.180544 10.049784 10.918267 12.109757 4.858738 8.422575 8.676400 4.827622 2.499802 6.223000 5.015022 6.311142 0.000000 6.058219 6.344743 6.264333 8.240197 4.895697 5.869776 4.756811 5.495212 3.442383 5.864299 5.589996 6.825977 3.919685 5.851359 2.175733 7.183286 3.439099 7.148713 1.095670 8.273793 2.179199 8.265362 7.215000 6.998111 8.240097 5.009343 7.585252 7.379897 5.014699 5.019420 2.503174 7.500722 4.346985 7.424045 0.000000 4.987213 7.759326 6.810156 8.107146 5.444018 5.677999 4.762950 4.954582 5.892087 3.442937 5.950488 6.545447 5.927305 3.914786 7.182465 2.174481 7.227372 3.437435 8.288346 1.095458 8.312390 2.178114 8.371368 9.627036 10.542219 5.697236 6.199664 6.989613 5.140954 5.011134 7.463008 2.490647 7.531873 4.345621 9.272609 0.000000 6.214597 7.407521 8.000742 8.794828 6.221830 6.939528 5.477599 6.104193 3.933267 6.245772 7.054466 7.888802 3.443293 6.144503 3.444151 7.428662 2.182499 7.252061 2.180275 8.364831 1.095680 8.294702 7.951532 7.683289 8.627611 6.483102 8.372119 8.689669 4.348728 5.417848 4.347155 7.780589 2.515095 7.468244 2.513381 9.309798 0.000000 6.537087 9.369839 7.847960 10.114584 6.079035 7.109344 5.477646 6.293474 6.262949 3.937192 7.002392 8.265550 6.218190 3.441577 7.400125 3.444567 7.308658 2.181829 8.335333 2.180399 8.298648 1.095523 10.161564 11.266726 12.311038 5.961903 8.161061 8.687274 5.576017 4.345198 7.727831 4.340413 7.562307 2.515010 9.258321 2.512031 9.197990 0.000000 5.543283 2.586571 5.842777 3.182297 6.580588 4.907146 6.633740 5.521152 6.636738 8.034372 5.681791 4.029289 7.235542 9.173931 6.433926 8.405280 7.625266 10.463917 6.878098 9.798319 7.465112 10.748340 2.135248 1.106657 2.200340 7.425469 4.438065 4.362778 7.644057 9.159881 6.243894 7.751547 8.295626 11.348017 7.041022 10.237221 8.036229 11.810338 0.000000 4.477954 2.615678 5.992965 3.160976 6.061424 4.518242 5.758141 4.681196 5.513228 7.117203 5.470285 4.000429 5.853446 8.206545 5.440890 7.550543 6.123159 9.492589 5.738504 8.931478 6.075683 9.819739 2.130609 1.106995 2.197912 6.962017 4.288937 4.717052 6.239238 8.172071 5.536731 6.971555 6.689109 10.351647 6.054696 9.421849 6.615804 10.880133 1.763387 0.000000 5.445875 4.119406 7.822427 2.860910 7.960325 6.044712 7.449528 6.088159 7.394380 8.553874 7.283002 5.186527 7.442403 9.779191 7.648129 8.623030 7.754239 10.909704 7.959621 9.885759 8.014034 10.962316 2.813268 2.190795 1.103134 8.944429 4.931669 5.909153 7.510116 9.951170 7.868386 7.834910 8.056287 11.855508 8.407399 10.132878 8.500542 11.941005 3.116904 2.561508 0.000000 6.598329 4.573946 8.167769 3.990852 8.523932 6.773456 8.216737 7.003354 8.001966 9.502175 7.797213 5.918111 8.192600 10.649185 7.939660 9.770026 8.334054 11.888006 8.093736 11.107130 8.292163 12.100825 3.496304 2.181842 1.104165 9.438211 5.954924 6.474112 8.475247 10.666210 8.035953 9.060195 8.723164 12.779197 8.313755 11.461671 8.656609 13.128969 2.537228 2.535501 1.791640 0.000000 6.360293 4.104352 7.711613 2.884074 8.370262 6.346794 8.154875 6.764037 8.277204 9.340710 7.448927 5.212075 8.584494 10.614637 8.394441 9.389493 9.001058 11.775174 8.828340 10.684408 9.125476 11.811217 2.818637 2.192875 1.103469 9.317530 5.064844 5.631232 8.724789 10.788126 8.390462 8.544397 9.446623 12.745751 9.154453 10.903437 9.660573 12.804154 2.568430 3.116930 1.778462 1.791415 0.000000 C19H18N2O4 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 0 320.21429999999975 AuxInfo=1/0/N:25,24,21,22,17,19,18,20,13,15,14,16,12,9,10,23,8,11,7,5,6,4,1,3,2/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:43O1OO1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s6s7;s7;s7;s3s5s6;s2s6;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s2s4;s23;s24;s5;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3041747 0.1461190 0.1232900 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= 89832 LenC2= 14801 LenP2D= 46200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.67D-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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.28060945471 -1142.82132974604 0.459279708669 -1143.62954820096 -0.808218454920 -1143.77081948472 -0.141271283759 -1143.80077427960 -0.029954794883 -1143.81085220419 -0.010077924584 -1143.81171733655 -0.000865132359 -1143.81183554936 -0.000118212816 -1143.81184919288 -0.000013643521 -1143.81196108488 -0.000111891996 -1143.81196407112 -0.000002986241 -1143.81196227959 0.000001791534 -1143.81196701200 -0.000004732413 -1143.81196718565 -0.000000173648 -1143.81196719177 -0.000000006119 -1143.81196719216 -0.000000000395 -1143.81196719225 -0.000000000086 -1143.81196719229 -0.000000000037 -1143.81196719 18 1.138317378555e+03 -6.938523284252e+03 2.520993574438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.82D+02 6.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.81D+02 2.39D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 8.91D-01 9.27D-02. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 7.30D-04 1.79D-03. 104 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.33D-07 2.07D-05. 14 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.24D-11 1.85D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.17D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.591 5.839 232.480 13.251 10.522 194.822 369.424 -12.619 419.670 29.358 37.043 430.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8919.200S Fri Sep 1 23:02:42 2017 -18.80800 -18.77374 -18.76532 -18.76221 -14.07002 -14.05072 -10.05252 -10.03457 -10.03141 -10.00027 -9.99449 -9.93838 -9.93318 -9.92214 -9.92175 -9.92132 -9.92115 -9.92064 -9.91768 -9.91728 -9.91683 -9.91598 -9.91592 -9.91448 -9.88804 -1.01446 -1.00076 -0.97772 -0.93817 -0.91322 -0.85894 -0.79669 -0.78716 -0.73333 -0.72071 -0.69247 -0.68979 -0.68642 -0.68338 -0.64812 -0.60345 -0.59671 -0.56777 -0.56236 -0.55640 -0.54561 -0.53526 -0.51294 -0.48935 -0.48807 -0.47491 -0.46513 -0.44992 -0.43755 -0.43461 -0.42956 -0.41782 -0.41210 -0.40976 -0.40525 -0.39582 -0.39155 -0.38984 -0.38799 -0.38212 -0.37944 -0.37556 -0.36059 -0.35361 -0.33979 -0.33780 -0.33262 -0.32814 -0.32680 -0.31999 -0.31411 -0.31095 -0.30872 -0.30457 -0.27130 -0.25819 -0.25498 -0.25296 -0.24336 -0.23837 -0.23709 -0.23188 -0.22963 -0.22638 -0.07765 -0.05953 -0.05650 -0.04787 -0.04542 -0.04473 -0.01321 0.04675 0.06161 0.06590 0.07609 0.08247 0.08539 0.09147 0.09433 0.10736 0.11380 0.11952 0.12003 0.12320 0.12526 0.12966 0.13479 0.13754 0.14029 0.14473 0.15032 0.16108 0.16424 0.16680 0.16787 0.17032 0.18574 0.19017 0.19220 0.19378 0.19766 0.19880 0.20695 0.21880 0.21942 0.22748 0.23529 0.23899 0.24637 0.24909 0.25101 0.25393 0.26221 0.26874 0.27192 0.27402 0.27727 0.28141 0.28719 0.30100 0.30358 0.30893 0.31254 0.32516 0.32582 0.33235 0.33706 0.34304 0.34883 0.35128 0.35647 0.35752 0.36030 0.36384 0.36890 0.36983 0.38062 0.38792 0.39036 0.39595 0.39972 0.40662 0.41071 0.41744 0.42243 0.42432 0.43364 0.43975 0.44777 0.45266 0.46744 0.46998 0.47535 0.48525 0.48982 0.50395 0.50551 0.51219 0.52259 0.54496 0.54683 0.55050 0.56727 0.58067 0.59724 0.60447 0.60597 0.60849 0.62143 0.62452 0.62816 0.64206 0.64541 0.66179 0.66792 0.68749 0.69724 0.70224 0.70882 0.72503 0.73787 0.75809 0.77050 0.78002 0.79344 0.81205 0.83113 0.83731 0.85652 0.86768 0.87207 0.88650 0.89145 0.89594 0.90407 0.91315 0.91761 0.92437 0.93796 0.95025 0.95219 0.96685 0.97883 0.98517 0.99890 1.00655 1.03176 1.04839 1.05273 1.06914 1.07663 1.09063 1.09172 1.09929 1.11691 1.11954 1.13040 1.14791 1.17719 1.18540 1.22124 1.23724 1.27865 1.29840 1.32791 1.35655 1.37599 1.39547 1.45576 1.49698 1.50679 1.52564 1.64372 1.65352 1.71896 1.75251 22.27066 22.37501 22.37667 22.38450 22.47418 22.50146 22.54033 22.54503 22.55040 22.56583 22.57414 22.63532 22.64404 22.65649 22.66873 22.68205 22.73249 22.76559 22.77191 31.46537 31.52774 41.49389 41.52709 41.53249 41.55966 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 O O O O N N 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 -0.189009 -0.260882 -0.229769 -0.239329 -0.452199 -0.185352 -0.040859 0.124463 0.416237 0.446552 0.196230 -0.277871 -0.337562 -0.384054 -0.410420 -0.389210 -0.234599 -0.236508 -0.225815 -0.234961 -0.242659 -0.240461 0.312105 -0.480877 -0.659440 0.340001 0.274405 0.254228 0.261549 0.255159 0.258474 0.251195 0.230070 0.231300 0.229613 0.232410 0.231897 0.234522 0.244146 0.250126 0.233829 0.215423 0.227900 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 O O O O N N C C C C C C C C C C C C C C C C C C C -0.189009 -0.260882 -0.229769 -0.239329 -0.112198 -0.185352 -0.040859 0.124463 0.416237 0.446552 0.196230 0.250763 -0.076013 -0.128894 -0.151946 -0.138014 -0.004529 -0.005208 0.003798 -0.002551 -0.010762 -0.005939 0.312105 0.013395 0.017713 0.00000 -1.36124603e+00 1.04118341e+00 1.73793363e-01 2.40591354e+02 5.83894569e+00 2.32479551e+02 1.32509875e+01 1.05222358e+01 1.94822493e+02 -9.4694 -9.1286 -6.5373 -0.0008 -0.0007 -0.0006 4.0691 9.0786 17.9798 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0960 0.4767 17.7662 21.9486 35.6939 39.0974 55.9791 67.4769 90.1023 96.8214 138.2480 151.9893 166.4210 199.0877 216.1229 237.1824 241.7773 258.1172 290.8425 300.2728 312.2666 320.8142 346.6198 397.9712 403.3228 414.9005 487.2731 498.4007 504.5585 524.4535 539.7944 586.4092 595.4190 614.9516 616.1024 629.6376 662.2629 673.4673 689.2983 701.4886 706.3319 711.5853 729.5783 769.9915 777.2905 791.5562 807.8803 852.8532 858.1351 876.8479 894.3542 906.5672 928.8365 929.3378 954.9800 979.9932 983.6460 989.9987 991.0729 999.8309 1000.3665 1012.5500 1024.7025 1029.6138 1053.8109 1065.4078 1071.5451 1087.1739 1090.0399 1108.3706 1113.8749 1165.4154 1173.3647 1175.9654 1180.9074 1192.0906 1197.9517 1207.5023 1237.4809 1243.1803 1310.4335 1317.4606 1325.3459 1331.9356 1348.7939 1366.1412 1377.7910 1382.4250 1387.2056 1399.0982 1434.6590 1437.7464 1441.8062 1455.5221 1472.6193 1479.3268 1481.3064 1483.0751 1590.4880 1593.8462 1608.4941 1611.0519 1654.9756 1667.5407 1722.4255 2998.7001 3001.3014 3042.7831 3046.8459 3097.1133 3103.6614 3120.4584 3123.2321 3127.5546 3132.9052 3136.2650 3144.0415 3147.6715 3154.4334 3156.0796 3168.1471 3168.4878 3598.3104 2.1858 3.5833 4.5674 4.0458 8.4551 4.2416 5.5817 4.6222 5.6114 6.0245 7.0905 4.1192 5.7789 1.3691 4.7402 4.5725 3.8686 5.2828 4.3176 5.5666 5.3624 4.0912 5.6098 2.8005 2.8396 6.1185 3.9007 1.9510 4.0672 1.7477 2.9045 8.8248 6.9209 6.3854 6.3982 4.9981 5.9054 4.5271 6.8039 1.7929 1.8205 5.3805 6.2659 2.0563 2.0568 1.3708 3.6965 1.2530 1.2482 5.3423 6.7219 4.0983 1.7846 1.5523 2.4780 1.3941 1.3907 5.9325 5.7443 1.3327 1.3299 2.0477 2.5870 2.1814 2.9258 2.9083 2.4878 1.6204 1.6350 2.5664 2.7958 2.3826 1.0919 1.0524 2.2696 1.3177 1.1551 3.7129 3.9377 1.1731 1.4422 1.3432 1.3765 1.7836 2.0433 2.5316 6.1683 7.8819 1.6136 1.2102 2.2213 2.2280 1.0840 1.0981 1.0390 2.1978 1.0514 2.1796 6.0560 6.2823 6.0067 5.9782 10.4605 10.3752 9.9908 1.0439 1.0530 1.0562 1.0987 1.1003 1.1004 1.1101 1.0866 1.0848 1.0871 1.0879 1.0919 1.0923 1.0959 1.0963 1.1014 1.1014 1.0800 0.0001 0.0000 0.0008 0.0011 0.0063 0.0038 0.0103 0.0124 0.0268 0.0333 0.0798 0.0561 0.0943 0.0320 0.1305 0.1516 0.1332 0.2074 0.2152 0.2957 0.3081 0.2481 0.3971 0.2613 0.2722 0.6206 0.5457 0.2855 0.6101 0.2832 0.4986 1.7880 1.4456 1.4227 1.4309 1.1675 1.5260 1.2098 1.9047 0.5198 0.5351 1.6052 1.9651 0.7183 0.7322 0.5060 1.4214 0.5370 0.5416 2.4201 3.1678 1.9845 0.9071 0.7899 1.3315 0.7888 0.7928 3.4257 3.3243 0.7849 0.7841 1.2369 1.6005 1.3625 1.9144 1.9450 1.6830 1.1284 1.1446 1.8576 2.0437 1.9066 0.8857 0.8574 1.8648 1.1033 0.9767 3.1896 3.5528 1.0682 1.4592 1.3736 1.4246 1.8643 2.1902 2.7838 6.8989 8.8749 1.8295 1.3958 2.6937 2.7136 1.3277 1.3707 1.3275 2.8337 1.3593 2.8245 9.0261 9.4029 9.1564 9.1419 16.8804 16.9981 17.4634 5.5304 5.5885 5.7614 6.0096 6.2185 6.2452 6.3687 6.2450 6.2519 6.2867 6.3049 6.3591 6.3760 6.4246 6.4337 6.5136 6.5146 8.2386 0.1872 0.0999 0.4522 0.3124 1.2962 0.0248 1.1075 1.2008 0.4506 0.6858 4.5744 1.6236 0.2151 1.2157 0.4106 1.5718 4.9564 0.7433 5.1586 1.5811 0.9116 24.7841 1.6035 0.0129 0.7532 17.5305 9.4218 52.4577 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