Gaussian 09 GINC-KIMIK2065 CBGUSER 000103246 EM64L-G09RevD.01 30-Jul-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 330.22899999999976 0 1 AuxInfo=1/0/N:24,25,26,22,23,20,21,15,16,17,18,12,19,7,8,13,14,6,9,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:43OOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s5s7;s4s5s8;s5;s1s9;s2s9;s7;s8;s13s15;s14s16;s12;s19;s19;s20;s21;s1;s2;s22s23;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22970.inp" -scrdir="/scratch/" chk=000103246.chk nprocshared=4 mem=3GB #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 000103246 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 13 24 14 25 10 11 10 11 12 7 8 9 10 15 11 16 13 14 19 27 28 17 18 17 29 18 30 31 32 20 21 22 33 23 34 26 35 26 36 37 38 39 40 41 42 43 1.3659 1.4246 1.3659 1.4246 1.2291 1.2292 1.4065 1.4071 1.459 1.4019 1.4019 1.4174 1.4798 1.4007 1.4794 1.4006 1.403 1.403 1.5013 1.0974 1.0974 1.3932 1.3931 1.3918 1.0867 1.3917 1.0867 1.0869 1.087 1.3899 1.3901 1.3949 1.0858 1.3949 1.0858 1.3948 1.0861 1.395 1.086 1.0949 1.0935 1.0944 1.0949 1.0944 1.0935 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 10 10 11 7 7 8 6 6 10 6 6 11 6 6 13 3 3 5 4 4 5 5 5 5 19 19 27 1 1 9 2 2 9 7 7 17 8 8 18 13 13 15 14 14 16 12 12 20 19 19 22 19 19 23 20 20 26 21 21 26 1 1 1 37 37 38 2 2 2 40 40 41 22 22 23 1 2 5 5 5 6 6 6 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 26 26 26 24 25 11 12 12 8 9 9 10 15 15 11 16 16 13 14 14 5 7 7 5 8 8 19 27 28 27 28 28 9 17 17 9 18 18 17 29 29 18 30 30 15 31 31 16 32 32 20 21 21 22 33 33 23 34 34 26 35 35 26 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 116.8986 116.9016 125.5113 117.2454 117.2432 122.0008 119.0143 118.9847 119.9704 120.7135 119.3161 119.9311 120.7349 119.3341 119.5843 119.5969 120.8188 124.7277 119.0365 116.2349 124.4298 119.2919 116.2776 111.9771 109.8246 109.7955 109.757 109.7467 105.539 122.8868 116.4864 120.6269 122.8915 116.4781 120.6304 120.0063 121.4128 118.581 120.0022 121.3928 118.605 120.0548 120.5137 119.4315 120.0509 120.5246 119.4245 119.6476 119.6495 120.7029 119.6554 121.2714 119.0714 119.6409 121.2683 119.0892 119.9995 120.0112 119.9892 120.0035 120.0059 119.9905 111.8426 108.3077 109.7516 108.6988 109.5988 108.5697 111.8452 109.7503 108.3058 109.5966 108.7003 108.5711 119.9978 120.0048 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 13 13 13 25 25 14 14 14 11 11 12 12 10 10 12 12 10 10 10 11 11 11 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 10 10 6 6 16 16 6 6 11 11 6 6 14 14 6 6 13 13 5 5 27 27 28 28 1 1 9 9 2 2 9 9 7 7 29 29 8 8 30 30 12 12 21 21 12 12 20 20 19 19 33 33 19 19 34 34 20 20 35 35 21 21 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 24 24 24 14 14 25 25 25 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 9 17 37 38 39 9 18 40 41 42 3 7 3 7 4 8 4 8 19 27 28 19 27 28 10 15 10 15 11 16 11 16 13 14 13 14 3 5 3 5 17 29 17 29 4 5 4 5 18 30 18 30 1 17 1 17 2 18 2 18 20 21 20 21 20 21 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 22 33 22 33 23 34 23 34 26 35 26 35 26 36 26 36 23 43 23 43 22 43 22 43 -90.0012 90.0504 45.3103 165.0741 -76.5529 -89.9909 89.9334 45.2404 -76.6207 165.0065 176.4469 -3.2058 -3.5533 176.794 -176.4743 3.2094 3.526 -176.7904 -90.0054 147.7882 32.1674 89.9944 -32.212 -147.8328 0.1386 -179.8568 179.9987 0.0032 -0.136 179.8901 -179.9961 0.03 0.0328 -179.93 179.8971 -0.0657 -178.2746 1.399 1.721 -178.6055 -0.0275 -179.9882 179.977 0.0163 178.297 -1.4038 -1.7287 178.5704 0.0178 179.9348 -179.9562 -0.0392 -179.9916 -0.0453 -0.0293 179.917 179.9758 0.0546 0.0135 -179.9077 -89.9728 90.0012 32.2721 -147.7538 147.8265 -32.1994 179.9708 0.0365 0.0212 -179.9132 -179.9326 0.1273 -0.0065 -179.9466 0.0153 179.9504 179.9771 -0.0878 -0.0299 179.9108 -179.9492 -0.0084 179.9911 -0.4991 0.0173 179.5271 -179.9779 0.4863 -0.0041 -179.5399 -0.0197 179.8806 -179.5404 0.3599 -0.0067 -179.888 179.5393 -0.342 0.0091 179.9509 -179.8912 0.0506 0.0041 -179.9377 179.8854 -0.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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= 18145 NPrTT= 94125 LenC2= 15282 LenP2D= 47918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.82D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00359 0.00763 0.00925 0.01285 0.01358 0.01376 0.01493 0.01621 0.01770 0.01781 0.01902 0.02029 0.02062 0.02113 0.02137 0.02140 0.02152 0.02155 0.02156 0.02156 0.02157 0.02158 0.02170 0.02180 0.02187 0.02190 0.02191 0.02210 0.02438 0.03648 0.03993 0.04561 0.05152 0.05629 0.06236 0.10044 0.10197 0.10295 0.10866 0.10906 0.13177 0.13303 0.15483 0.15834 0.15983 0.15992 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16019 0.16114 0.16260 0.20034 0.22000 0.22010 0.22123 0.22444 0.22687 0.23279 0.23612 0.24468 0.24771 0.24957 0.24985 0.25000 0.25002 0.25058 0.25107 0.25370 0.26344 0.30193 0.31984 0.32629 0.33190 0.33355 0.33985 0.34003 0.34207 0.34304 0.34383 0.34416 0.34469 0.34593 0.35169 0.35181 0.35199 0.35229 0.35273 0.35277 0.35291 0.35316 0.35395 0.36620 0.37054 0.38769 0.41713 0.42085 0.42305 0.42351 0.42894 0.43002 0.43730 0.44245 0.45422 0.45771 0.45946 0.46305 0.46451 0.46478 0.46721 0.46866 0.47199 0.49128 0.51898 0.53154 0.60495 0.87448 0.91454 RFO step: Lambda=-5.47963168D-07. 1 2 3 0.00179418 0.00000194 0.00000000 0.00000148 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.65961 2.80292 2.65932 2.80236 2.39865 2.39816 2.68273 2.68345 2.83239 2.70884 2.70875 2.74649 2.80771 2.65076 2.80816 2.65095 2.73548 2.73588 2.88321 2.08132 2.08168 2.65190 2.65220 2.67322 2.06817 2.67308 2.06821 2.06690 2.06691 2.68057 2.68104 2.67027 2.07111 2.66991 2.07098 2.67322 2.07110 2.67337 2.07113 2.08449 2.07919 2.09071 2.08433 2.09073 2.07928 2.07136 2.02557 2.02945 2.17410 2.05402 2.05504 2.08058 2.10091 2.10169 2.11513 2.09854 2.06951 2.11499 2.09801 2.07018 2.04512 2.04505 2.19302 2.10198 2.14042 2.04079 2.10154 2.14100 2.04062 1.97062 1.85213 1.85099 1.93151 1.93127 1.92430 2.14982 2.02301 2.10967 2.15196 2.02148 2.10900 2.09682 2.06748 2.11844 2.09668 2.06780 2.11832 2.11142 2.05581 2.11570 2.11226 2.05534 2.11540 2.10117 2.10052 2.08144 2.10048 2.07914 2.10350 2.10055 2.07793 2.10464 2.09714 2.09181 2.09423 2.09708 2.09177 2.09432 1.93354 1.83350 1.91493 1.91977 1.94004 1.91925 1.93258 1.91607 1.83267 1.94083 1.92039 1.91839 2.08967 2.09665 2.09686 -1.27019 1.91088 1.13417 -3.07666 -1.01433 -1.26702 1.91603 1.15802 -0.99161 -3.05304 3.12480 -0.01339 -0.02492 3.12006 -3.13459 -0.00059 0.01514 -3.13404 -1.55975 2.60465 0.55796 1.57427 -0.54451 -2.59120 -0.00231 3.13689 3.13761 -0.00637 -0.01250 3.13298 3.13076 -0.00694 0.07312 -3.06803 -3.07017 0.07187 -3.12323 0.01489 0.02072 -3.12435 -0.04191 3.13116 3.09735 -0.01277 -3.13527 0.01409 0.00248 -3.13134 -0.04150 3.12945 3.10389 -0.00835 3.08787 -0.09510 -0.05422 3.04600 3.09331 -0.09174 -0.04780 3.05034 -1.59884 1.55367 0.47437 -2.65630 2.61275 -0.51792 -3.12970 -0.01198 0.05039 -3.11507 -3.13516 -0.01393 0.04678 -3.11517 0.02032 -3.09659 3.12950 0.01260 0.02199 -3.09853 3.13336 0.01284 -3.13277 0.02129 -0.00198 -3.13111 3.13324 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0.00045 -0.00003 -0.00001 -0.00012 -0.00022 0.00016 -0.00004 -0.00005 0.00010 0.00010 -0.00001 0.00012 0.00000 -0.00013 -0.00011 0.00000 -0.00004 0.00004 0.00007 0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00002 -0.00008 -0.00004 -0.00008 0.00002 0.00000 0.00001 -0.00008 0.00005 0.00018 -0.00023 0.00004 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00007 -0.00002 0.00009 -0.00001 0.00001 0.00000 0.00015 -0.00013 -0.00001 -0.00001 -0.00002 0.00004 0.00008 -0.00049 0.00035 -0.00018 0.00036 -0.00014 0.00014 -0.00011 -0.00001 0.00019 -0.00014 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00014 0.00014 0.00000 0.00003 0.00004 -0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00022 0.00001 -0.00030 -0.00025 0.00018 0.00012 0.00019 -0.00033 -0.00004 0.00022 -0.00018 0.00012 -0.00001 -0.00001 0.00002 0.00166 0.00107 -0.00359 -0.00377 -0.00377 0.00126 0.00077 -0.00319 -0.00337 -0.00332 0.00095 -0.00053 0.00066 -0.00082 -0.00091 0.00037 -0.00062 0.00066 -0.00094 -0.00043 -0.00021 -0.00121 -0.00071 -0.00048 -0.00031 -0.00035 -0.00016 -0.00020 0.00015 0.00020 -0.00001 0.00005 0.00060 0.00040 0.00076 0.00055 -0.00103 0.00049 -0.00099 0.00053 -0.00021 0.00004 -0.00025 -0.00001 0.00115 -0.00016 0.00110 -0.00021 -0.00045 -0.00005 -0.00040 0.00000 -0.00124 -0.00062 -0.00102 -0.00040 -0.00130 -0.00078 -0.00152 -0.00100 0.00115 0.00127 0.00045 0.00057 0.00040 0.00052 0.00081 0.00045 0.00023 -0.00013 0.00089 0.00042 0.00040 -0.00007 0.00020 0.00057 -0.00005 0.00032 0.00023 0.00071 -0.00018 0.00031 0.00001 -0.00001 -0.00011 -0.00013 -0.00002 -0.00003 0.00010 0.00010 0.00004 0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00007 0.00007 -0.00004 -0.00005 0.00006 -0.00006 0.00005 2.65982 2.80327 2.65958 2.80281 2.39862 2.39815 2.68261 2.68323 2.83255 2.70880 2.70870 2.74659 2.80781 2.65075 2.80828 2.65095 2.73535 2.73577 2.88321 2.08129 2.08171 2.65197 2.65226 2.67321 2.06816 2.67308 2.06820 2.06687 2.06688 2.68054 2.68102 2.67028 2.07112 2.66995 2.07094 2.67320 2.07110 2.67336 2.07112 2.08442 2.07921 2.09063 2.08429 2.09065 2.07930 2.07136 2.02558 2.02937 2.17415 2.05420 2.05481 2.08062 2.10089 2.10167 2.11509 2.09853 2.06956 2.11492 2.09799 2.07027 2.04511 2.04506 2.19302 2.10213 2.14028 2.04077 2.10153 2.14098 2.04065 1.97070 1.85164 1.85134 1.93133 1.93163 1.92416 2.14996 2.02290 2.10966 2.15215 2.02134 2.10896 2.09682 2.06751 2.11840 2.09670 2.06781 2.11828 2.11141 2.05584 2.11568 2.11224 2.05536 2.11539 2.10103 2.10066 2.08144 2.10051 2.07918 2.10342 2.10054 2.07797 2.10461 2.09712 2.09185 2.09421 2.09710 2.09178 2.09430 1.93376 1.83351 1.91464 1.91952 1.94022 1.91937 1.93277 1.91574 1.83264 1.94104 1.92022 1.91851 2.08966 2.09664 2.09688 -1.26854 1.91195 1.13058 -3.08043 -1.01810 -1.26575 1.91679 1.15483 -0.99498 -3.05636 3.12576 -0.01392 -0.02427 3.11924 -3.13551 -0.00022 0.01452 -3.13338 -1.56069 2.60422 0.55775 1.57306 -0.54522 -2.59169 -0.00262 3.13654 3.13745 -0.00658 -0.01236 3.13318 3.13075 -0.00689 0.07372 -3.06763 -3.06941 0.07243 -3.12425 0.01538 0.01974 -3.12382 -0.04211 3.13119 3.09710 -0.01277 -3.13412 0.01393 0.00358 -3.13155 -0.04195 3.12939 3.10349 -0.00835 3.08663 -0.09572 -0.05523 3.04560 3.09201 -0.09252 -0.04932 3.04934 -1.59769 1.55494 0.47483 -2.65572 2.61315 -0.51739 -3.12889 -0.01152 0.05063 -3.11520 -3.13427 -0.01351 0.04718 -3.11524 0.02051 -3.09602 3.12945 0.01292 0.02222 -3.09782 3.13319 0.01315 -3.13277 0.02128 -0.00210 -3.13123 3.13323 -0.02019 0.00255 3.13232 0.00125 3.13991 3.13021 -0.01432 -0.00217 -3.14002 -3.13175 0.01358 -0.00084 3.13886 -3.13949 0.00021 0.00129 -3.13840 3.13914 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000037 0.009560 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.393599e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 13 24 14 25 10 11 10 11 12 7 8 9 10 15 11 16 13 14 19 27 28 17 18 17 29 18 30 31 32 20 21 22 33 23 34 26 35 26 36 37 38 39 40 41 42 43 1.4074 1.4832 1.4072 1.4829 1.2693 1.2691 1.4196 1.42 1.4988 1.4335 1.4334 1.4534 1.4858 1.4027 1.486 1.4028 1.4476 1.4478 1.5257 1.1014 1.1016 1.4033 1.4035 1.4146 1.0944 1.4145 1.0944 1.0938 1.0938 1.4185 1.4187 1.413 1.096 1.4129 1.0959 1.4146 1.096 1.4147 1.096 1.1031 1.1003 1.1064 1.103 1.1064 1.1003 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 10 10 11 7 7 8 6 6 10 6 6 11 6 6 13 3 3 5 4 4 5 5 5 5 19 19 27 1 1 9 2 2 9 7 7 17 8 8 18 13 13 15 14 14 16 12 12 20 19 19 22 19 19 23 20 20 26 21 21 26 1 1 1 37 37 38 2 2 2 40 40 41 22 22 23 1 2 5 5 5 6 6 6 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 26 26 26 24 25 11 12 12 8 9 9 10 15 15 11 16 16 13 14 14 5 7 7 5 8 8 19 27 28 27 28 28 9 17 17 9 18 18 17 29 29 18 30 30 15 31 31 16 32 32 20 21 21 22 33 33 23 34 34 26 35 35 26 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 116.0569 116.279 124.5666 117.6867 117.7452 119.2086 120.3731 120.4182 121.188 120.2377 118.5742 121.18 120.2071 118.6126 117.1768 117.1726 125.6506 120.4345 122.6368 116.9285 120.4096 122.6701 116.9188 112.9081 106.1192 106.0537 110.6675 110.6533 110.254 123.1757 115.9102 120.8749 123.2983 115.822 120.8366 120.1389 118.4581 121.3778 120.1309 118.476 121.3711 120.9755 117.7895 121.2205 121.0235 117.7622 121.2038 120.3882 120.351 119.2578 120.3487 119.126 120.5214 120.3528 119.0564 120.5872 120.1571 119.852 119.9907 120.1541 119.8497 119.9959 110.7839 105.0518 109.7175 109.9949 111.1561 109.9649 110.7289 109.7829 105.0044 111.2012 110.0305 109.9157 119.7292 120.1292 120.1414 -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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-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 24 24 13 13 13 25 25 14 14 14 11 11 12 12 10 10 12 12 10 10 10 11 11 11 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 10 10 6 6 16 16 6 6 11 11 6 6 14 14 6 6 13 13 5 5 27 27 28 28 1 1 9 9 2 2 9 9 7 7 29 29 8 8 30 30 12 12 21 21 12 12 20 20 19 19 33 33 19 19 34 34 20 20 35 35 21 21 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 24 24 24 14 14 25 25 25 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 9 17 37 38 39 9 18 40 41 42 3 7 3 7 4 8 4 8 19 27 28 19 27 28 10 15 10 15 11 16 11 16 13 14 13 14 3 5 3 5 17 29 17 29 4 5 4 5 18 30 18 30 1 17 1 17 2 18 2 18 20 21 20 21 20 21 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 22 33 22 33 23 34 23 34 26 35 26 35 26 36 26 36 23 43 23 43 22 43 22 -72.7768 109.4853 64.9831 -176.2794 -58.1168 -72.5947 109.7803 66.3496 -56.8151 -174.9264 179.0381 -0.7674 -1.428 178.7665 -179.599 -0.0338 0.8673 -179.5674 -89.3672 149.2355 31.9687 90.1991 -31.1982 -148.465 -0.1322 179.7305 179.772 -0.3653 -0.7165 179.5068 179.3793 -0.3975 4.1894 -175.785 -175.9075 4.1181 -178.9477 0.8531 1.1874 -179.0118 -2.401 179.4022 177.4652 -0.7315 -179.638 0.8074 0.1423 -179.4123 -2.3779 179.3041 177.8397 -0.4784 176.9217 -5.449 -3.1063 174.523 177.2334 -5.2565 -2.7386 174.7715 -91.6068 89.019 27.1797 -152.1945 149.6997 -29.6745 -179.3187 -0.6863 2.8872 -178.4803 -179.6315 -0.7982 2.6803 -178.4864 1.164 -177.4213 179.3071 0.7218 1.2602 -177.5328 179.5286 0.7356 -179.4946 1.2198 -0.1136 -179.3992 179.5216 -1.1555 0.1403 179.4633 0.0693 179.9027 179.3448 -0.8218 -0.1228 -179.9095 -179.4353 0.7781 -0.0501 179.8474 -179.8833 0.0142 0.0767 -179.8207 179.8631 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.22899999999976 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3.439077 5.361576 3.455175 4.672327 6.247154 7.167151 2.144026 4.713066 2.191205 6.200540 1.093757 5.926609 7.779708 8.758441 7.701262 9.564801 8.607173 3.513833 5.219881 9.498986 7.928687 7.105102 2.551408 7.268286 0.000000 5.107876 2.543592 7.500536 4.933497 5.895605 3.927966 5.360774 3.438966 3.454980 6.246860 4.673063 7.169915 4.712990 2.143865 6.199851 2.190966 5.926518 1.093759 7.842746 7.836311 8.802295 8.779109 9.650412 5.221629 3.516029 9.643188 7.084852 7.907300 7.267459 2.550967 6.844410 0.000000 9.380899 8.765154 5.235362 2.691450 3.446037 5.710093 5.714017 4.696069 7.026533 4.710674 3.369855 2.747372 8.078041 7.406672 6.985317 5.270594 8.057711 6.642853 2.174102 1.095986 3.437504 2.184240 3.921948 9.718618 9.750539 3.446877 2.473329 3.735354 7.261024 4.868546 9.043037 7.294757 0.000000 8.611694 9.367282 2.624606 5.216006 3.405144 5.638606 4.610278 5.665258 6.948786 3.300453 4.674606 2.745562 7.274204 8.048455 5.164688 6.948946 6.509839 8.033007 2.173507 3.436920 1.095915 3.921758 2.184711 9.160822 10.119457 3.447157 3.745846 2.489612 4.762228 7.235718 7.138290 9.037695 4.335710 0.000000 10.837788 10.391500 6.728493 5.018120 5.452936 7.489420 7.392844 6.649027 8.699737 6.428617 5.528086 4.730981 9.609505 9.108911 8.487078 7.168968 9.520309 8.412340 3.447665 2.177062 3.921889 1.095978 3.440823 10.917019 11.549168 2.179958 4.781957 5.542208 8.649800 6.796417 10.405722 9.011773 2.515233 5.017726 0.000000 10.176681 10.904930 4.969715 6.723198 5.427316 7.434560 6.574509 7.367218 8.636372 5.477146 6.409763 4.730561 8.941869 9.638877 7.060022 8.482574 8.247221 9.550742 3.447782 3.922021 2.176878 3.440858 1.095992 10.421200 11.862632 2.180098 5.550784 4.790455 6.685000 8.655593 8.795595 10.476015 5.017930 2.516058 4.347645 0.000000 2.139598 2.330950 7.484654 7.451148 7.081194 4.341125 5.179670 5.161306 3.045309 6.572943 6.553684 8.542043 2.788148 2.860238 5.036241 5.003220 3.975196 3.981643 8.963339 9.345975 9.311646 10.026728 9.994204 1.103064 3.240748 10.337263 9.005772 9.016448 5.996003 5.949817 4.320948 4.346210 9.301487 9.240632 10.498600 10.443601 0.000000 2.063536 3.534619 8.267250 8.958837 8.286281 5.526962 6.080455 6.583340 4.186393 7.537502 7.952349 9.749502 3.332764 4.267635 5.535017 6.582966 4.207820 5.551269 10.226568 10.766905 10.424020 11.451113 11.128909 1.100258 3.772733 11.625557 10.297156 10.070258 6.335912 7.586118 4.097819 5.917013 10.809173 10.196808 12.007043 11.456347 1.804800 0.000000 2.128688 3.923841 7.009052 8.014819 7.144582 4.645394 4.995574 5.750144 3.595475 6.350301 6.963122 8.537233 2.723328 4.084482 4.451472 6.000589 3.318005 5.278374 8.833099 9.383791 8.902608 9.958308 9.505883 1.106356 4.603070 10.018575 9.195555 8.872464 5.190382 7.007326 3.317027 5.871310 9.549407 8.695620 10.546041 9.776374 1.822544 1.807168 0.000000 2.314098 2.138589 7.475439 7.515571 7.116159 4.365733 5.184571 5.207331 3.061826 6.582833 6.605805 8.586827 2.864532 2.800706 5.019320 5.060154 3.987750 3.991783 9.504523 10.095973 10.037824 11.119205 11.065972 3.220515 1.102978 11.574825 8.865181 8.848908 5.966229 6.020860 4.344889 4.332978 9.898308 9.792803 11.696736 11.606865 3.248721 3.395215 4.212961 0.000000 3.903811 2.129269 8.000234 7.011705 7.145960 4.636710 5.736754 4.993756 3.583642 6.955327 6.352899 8.551940 4.065513 2.718571 5.981402 4.454524 5.256143 3.321135 9.554486 9.976635 10.320022 11.075582 11.385298 4.596874 1.106369 11.738520 8.604490 8.928344 6.987745 5.197617 5.846965 3.326760 9.586031 10.209327 11.542659 12.066358 4.229397 4.868144 5.592631 1.822976 0.000000 3.552346 2.062687 8.970735 8.268152 8.297318 5.535543 6.595225 6.083874 4.195767 7.964831 7.543209 9.766676 4.283533 3.333087 6.598591 5.531478 5.568438 4.201005 10.609613 11.007920 11.249057 11.976729 12.198142 3.795613 1.100309 12.543145 9.939810 10.170174 7.603436 6.329356 5.936563 4.083999 10.698324 11.133659 12.421860 12.799144 3.438671 3.719528 4.893735 1.805164 1.806676 0.000000 11.189062 11.357880 6.628008 6.648061 6.208823 8.211142 7.742063 7.767351 9.395572 6.726345 6.741591 5.462218 9.983189 10.098613 8.517083 8.572752 9.599627 9.711330 3.936531 3.444125 3.444066 2.181559 2.181762 11.233655 12.497440 1.096116 5.938477 5.937716 8.413616 8.474675 10.297240 10.463109 4.353852 4.354429 2.512638 2.513014 11.019967 12.300512 10.646303 12.456337 12.652240 13.377332 0.000000 0.4380810 0.1125357 0.1012200 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= 278 279 279 279 279 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 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= 18145 NPrTT= 94125 LenC2= 15140 LenP2D= 47314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.90D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1164.15197063513 -1164.26803746148 -0.116066826352 -1164.39065194523 -0.122614483755 -1163.75440017673 0.636251768498 -1164.53615237080 -0.781752194066 -1164.57978650630 -0.043634135502 -1164.58151857104 -0.001732064738 -1164.58168370291 -0.000165131871 -1164.58171916555 -0.000035462642 -1164.58172461237 -0.000005446813 -1164.58159280567 0.000131806701 -1164.58160295827 -0.000010152603 -1164.58160108356 0.000001874713 -1164.58160331900 -0.000002235443 -1164.58160338316 -0.000000064162 -1164.58160338502 -0.000000001856 -1164.58160338505 -0.000000000035 -1164.58160338509 -0.000000000032 -1164.58160338514 -0.000000000056 -1164.58160339 19 1.160845328080e+03 -7.216789514060e+03 2.641571299039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. -1.68878019e+00 6.29107094e-02 -6.19917924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025675409 -0.002640091 0.018929428 -0.010369489 0.003903023 -0.030051242 0.039673150 0.038202106 0.016427500 0.038281379 -0.040848626 0.008576475 0.004854766 -0.000526142 0.007150608 -0.008737803 0.000207315 -0.003250429 0.011742978 0.008985825 0.004304585 0.011655907 -0.009907640 0.003186661 -0.010043217 0.000524301 -0.003145209 -0.040125970 -0.023520734 -0.014992148 -0.038922040 0.026142149 -0.009620770 0.017870447 -0.001568570 0.015965920 0.007651681 0.029832239 0.001296840 0.005008857 -0.030247709 0.002730312 0.010663632 0.000383607 0.004337217 0.011407103 -0.001211932 0.002352611 -0.004838145 0.004737507 -0.000069055 -0.004430933 -0.004493914 -0.002669131 -0.009869866 -0.001320739 0.014806772 0.004355106 -0.014716435 -0.005335517 0.004378410 0.015232182 -0.002477455 0.003223293 -0.009288847 -0.006020399 0.003293529 0.010139762 -0.004121777 -0.005539466 0.002244558 -0.018861439 -0.015288314 -0.001609871 0.012476708 0.007640523 0.001148903 -0.011144247 -0.005172893 -0.005996730 -0.000607049 -0.005081530 0.006112653 0.000515847 0.007715454 0.000665117 0.002447801 0.007623562 -0.001261103 0.002352688 -0.005501014 0.002252847 -0.001235443 -0.005376011 -0.001851537 -0.002169858 -0.004266662 -0.004327247 0.004355327 -0.004269986 0.003483405 0.005080040 0.002166982 -0.005583335 -0.003178661 0.002234589 0.006069504 -0.002086172 0.003191337 -0.005320227 -0.004166735 -0.004877746 -0.001624886 0.001190571 0.002866284 0.008693410 -0.004574838 0.000656231 0.005248004 0.005352293 -0.000765619 -0.008765895 0.005241207 -0.003255839 0.001910009 -0.003682956 0.004252750 0.000513783 -0.005616877 0.040848626 0.012409576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1164.61266666017 -1164.61276829424 -0.000101634071 -1164.61276492827 0.000003365976 -1164.61277101300 -0.000006084731 -1164.61285877747 -0.000087764473 -1164.61286535619 -0.000006578719 -1164.61286122527 0.000004130922 -1164.61286627739 -0.000005052125 -1164.61286651898 -0.000000241587 -1164.61286652123 -0.000000002245 -1164.61286652130 -0.000000000071 -1164.61286652129 0.000000000004 -1164.61286652 12 1.158977729960e+03 -7.134017014758e+03 2.601333445727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. (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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85944 0.93670 0.92097 1.05880 1.35806 1.01688 0.29711 0.47010 0.25412 1.13230 0.85944 0.93665 0.92071 0.95909 1.36253 1.11233 0.17301 0.47140 0.37692 1.13251 0.85916 0.97160 0.86852 1.22963 1.11801 1.02796 0.37947 0.29693 0.37048 1.13252 0.85916 0.97180 0.86799 1.23201 1.09726 1.04608 0.38060 0.27915 0.38674 1.15930 0.83084 0.82964 0.73960 0.97868 0.97411 1.10584 0.14563 0.01245 0.41249 1.17432 0.81365 0.74573 0.52231 0.89992 0.92617 0.78588 -0.15411 -0.12298 0.17212 1.17426 0.81374 0.74569 0.50235 0.88788 0.92838 0.81877 -0.04428 -0.15763 0.19665 1.17426 0.81374 0.74570 0.50214 0.88872 0.92673 0.81947 -0.04214 -0.17421 0.21131 1.17429 0.81376 0.74617 0.45758 0.90062 0.90444 0.81779 -0.21483 -0.01164 0.20830 1.17450 0.81380 0.78696 0.27164 0.90364 0.83272 0.75968 0.12387 0.10722 0.16222 1.17450 0.81380 0.78701 0.27081 0.90454 0.83406 0.75731 0.12520 0.09557 0.17329 1.17427 0.81414 0.72900 0.73580 0.73851 1.00168 0.91388 0.04131 0.26554 0.15657 1.17446 0.81380 0.76997 0.35737 0.76475 0.94609 0.80732 -0.00162 0.05728 0.15754 1.17447 0.81380 0.76995 0.35774 0.78077 0.95021 0.78706 -0.03032 0.05950 0.18312 1.17440 0.81394 0.75579 0.58771 0.91343 0.95048 0.74150 0.09065 0.14564 0.19845 1.17440 0.81394 0.75579 0.58771 0.91745 0.95460 0.73333 0.08442 0.15232 0.19850 1.17435 0.81401 0.74949 0.57166 0.90782 0.93293 0.78816 0.07400 0.14653 0.20659 1.17435 0.81401 0.74951 0.57193 0.91852 0.92897 0.78134 0.05333 0.13215 0.24129 1.17441 0.81400 0.75642 0.37837 0.81707 0.92062 0.84213 0.08440 -0.24746 -0.02882 1.17440 0.81403 0.75421 0.56117 0.81699 0.93919 0.85277 0.15412 0.19784 0.11926 1.17440 0.81403 0.75411 0.56253 0.81737 0.93113 0.86092 0.15478 0.15993 0.15172 1.17442 0.81414 0.75501 0.52430 0.81909 0.92666 0.85845 0.15985 0.06715 0.13616 1.17442 0.81414 0.75492 0.52468 0.81856 0.93221 0.85353 0.15572 0.11205 0.09610 1.17439 0.81429 0.74871 0.69919 0.96364 0.98520 0.67327 0.20579 0.19425 0.06102 1.17439 0.81429 0.74870 0.69933 0.83010 0.98223 0.81011 0.14104 0.19225 0.12796 1.17443 0.81417 0.75585 0.53219 0.82422 0.91050 0.86517 0.20834 -0.02752 0.17957 0.50815 0.24276 0.50802 0.24127 0.50821 0.21084 0.50821 0.21077 0.51026 0.22734 0.51026 0.22735 0.51298 0.22246 0.51269 0.21978 0.51622 0.25992 0.51624 0.25997 0.50848 0.22801 0.51365 0.25236 0.51254 0.26527 0.50831 0.22712 0.51257 0.26585 0.51366 0.25219 0.51621 0.25755 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.304487 -0.304385 -0.254276 -0.253316 -0.188583 0.236977 0.134180 0.134259 0.203509 0.063751 0.063898 -0.570698 0.153045 0.153705 -0.371990 -0.372463 -0.365549 -0.365398 0.488854 -0.383995 -0.380931 -0.235241 -0.236328 -0.519763 -0.520407 -0.236915 0.249093 0.250713 0.280957 0.281021 0.262405 0.262388 0.264563 0.267531 0.223861 0.223790 0.263505 0.233988 0.222198 0.264565 0.221585 0.234142 0.226241 0.00000 -1.92388917e+00 9.75132895e-02 -5.91860518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8900 0.2479 -1.5044 5.1222 -132.7108 -147.9033 -146.6494 1.5442 -3.1123 -4.6659 9.7104 -5.4821 -4.2283 1.5442 -3.1123 -4.6659 -99.2472 11.5969 3.5513 -18.6046 -5.7609 -43.0231 4.1909 3.1827 -15.4438 16.8332 -10349.9315 -2158.4531 -1002.0657 93.3610 -206.1695 7.6487 13.3311 25.1267 -32.8217 -2114.0310 -1804.0091 -563.8805 -118.6362 -47.2638 -59.4232 0 -1164.6128665 7.778E-9 6.316E-5 7.219441,-4.0758374,-3.1436036,1.1480744,-2.3139002,-3.4689581 C01 [X(C21H17N1O4)] -1.9238892 0.0975133 -0.5918605 @ -0.000038850 0.000106043 0.000073389 -0.000002141 -0.000106461 -0.000159066 -0.000057124 -0.000067176 -0.000115093 -0.000034775 0.000104486 -0.000070368 -0.000072688 -0.000017829 -0.000083482 0.000148787 -0.000001663 0.000035328 -0.000102906 0.000031318 -0.000087081 -0.000113660 -0.000002182 -0.000081733 -0.000100178 0.000012895 0.000010122 0.000125031 0.000017694 0.000257565 0.000150190 -0.000085888 0.000178404 -0.000003808 0.000028443 -0.000061041 0.000097274 -0.000107203 0.000046073 0.000113155 0.000119555 0.000015926 0.000059565 -0.000038423 0.000000165 0.000045208 0.000041858 0.000004053 -0.000015281 0.000039070 -0.000001413 -0.000038471 -0.000027408 -0.000042970 0.000018886 -0.000018715 -0.000024290 -0.000035718 0.000029700 0.000049039 -0.000023398 -0.000015461 0.000034847 0.000010795 -0.000016968 -0.000020928 0.000016089 0.000001714 -0.000017574 0.000017317 0.000002315 -0.000181383 -0.000127696 0.000025001 0.000227450 -0.000001136 -0.000003834 -0.000004024 -0.000023614 0.000000694 0.000003438 0.000022262 -0.000023547 0.000050242 -0.000006168 0.000007821 0.000006511 -0.000014076 -0.000006518 -0.000007066 0.000017720 0.000003521 0.000006802 0.000005530 0.000001694 0.000007954 0.000006414 -0.000017632 -0.000010856 0.000017490 -0.000008022 -0.000005626 0.000001413 -0.000004233 -0.000006034 0.000002898 -0.000002360 0.000002762 -0.000005363 0.000004079 0.000010289 -0.000021287 -0.000008752 -0.000001791 -0.000012628 0.000004734 0.000034225 -0.000017413 -0.000007148 -0.000008183 0.000003969 -0.000011189 -0.000046163 -0.000017857 0.000020948 -0.000015951 0.000006242 -0.000004970 -0.000002467 330.22899999999976 AuxInfo=1/0/N:24,25,26,22,23,20,21,15,16,17,18,12,19,7,8,13,14,6,9,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:43OOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s5s7;s4s5s8;s5;s1s9;s2s9;s7;s8;s13s15;s14s16;s12;s19;s19;s20;s21;s1;s2;s22s23;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000103246 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:24,25,26,22,23,20,21,15,16,17,18,12,19,7,8,13,14,6,9,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:43OOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s5s7;s4s5s8;s5;s1s9;s2s9;s7;s8;s13s15;s14s16;s12;s19;s19;s20;s21;s1;s2;s22s23;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20224.inp" -scrdir="/scratch/" chk=000103246-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 000103246 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000064 0.013664 0.004559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.0929321307 294 692 294 91 91 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 0 330.22899999999976 AuxInfo=1/0/N:24,25,26,22,23,20,21,15,16,17,18,12,19,7,8,13,14,6,9,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:43OOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s5s7;s4s5s8;s5;s1s9;s2s9;s7;s8;s13s15;s14s16;s12;s19;s19;s20;s21;s1;s2;s22s23;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876891 0.000000 6.459546 7.420817 0.000000 7.420195 6.460667 4.669662 0.000000 6.543221 6.544791 2.334973 2.334800 0.000000 3.795282 3.796204 3.708218 3.708343 2.871342 0.000000 4.245116 5.009637 2.419271 4.171281 2.476567 1.433455 0.000000 5.008636 4.245769 4.171489 2.419645 2.476964 1.433410 2.472819 0.000000 2.511145 2.512648 4.922762 4.923637 4.324717 1.453380 2.504778 2.505305 0.000000 5.728250 6.324967 1.269311 3.653468 1.419639 2.543255 1.485777 2.902422 3.873706 0.000000 6.323824 5.729407 3.653932 1.269053 1.420018 2.543325 2.902388 1.486014 3.874184 2.513829 0.000000 8.011409 8.014245 2.768992 2.769949 1.498835 4.370098 3.848359 3.849358 5.823447 2.497838 2.498928 0.000000 1.407406 3.064551 5.105131 6.169332 5.148939 2.475789 2.841285 3.798537 1.447552 4.326163 5.017436 6.610123 0.000000 3.062179 1.407249 6.168978 5.106899 5.150090 2.475916 3.798327 2.842203 1.447767 5.017646 4.327502 6.612363 2.575728 0.000000 3.699562 5.268135 2.846016 5.573458 3.751702 2.459182 1.402719 3.758760 2.875036 2.483710 4.304772 4.981002 2.452314 4.318594 0.000000 5.266530 3.699015 5.573755 2.847524 3.752599 2.458855 3.758614 1.402822 2.875370 4.304931 2.484497 4.983100 4.318813 2.452967 4.917476 0.000000 2.382470 4.459822 4.259768 6.425567 4.917487 2.835370 2.441589 4.268280 2.479841 3.789648 5.178781 6.256983 1.403327 3.837306 1.414606 5.135561 0.000000 4.457684 2.381319 6.424929 4.261143 4.918057 2.834576 4.267467 2.441518 2.479693 5.178375 3.790266 6.259003 3.837229 1.403482 5.134906 1.414534 4.957126 0.000000 8.664939 8.727910 3.430342 3.440954 2.520844 5.149142 4.620309 4.632465 6.556662 3.330436 3.339205 1.525728 7.294432 7.340037 5.662453 5.686746 6.917400 6.961816 0.000000 9.344266 9.050729 4.754826 3.359975 3.389455 5.778286 5.548576 4.989894 7.123332 4.437652 3.691398 2.555302 8.021924 7.683489 6.698845 5.765451 7.840990 7.089049 1.418498 0.000000 8.916324 9.385088 3.320586 4.750116 3.366550 5.738669 4.935102 5.529092 7.080206 3.649305 4.422146 2.555040 7.575238 8.039698 5.690982 6.694862 6.982212 7.859659 1.418745 2.447885 0.000000 10.185335 9.965837 5.710254 4.621927 4.636885 6.820652 6.564175 6.107676 8.089629 5.514029 4.938974 3.855319 8.914466 8.645679 7.605904 6.816399 8.707786 8.072007 2.456487 1.413046 2.825915 0.000000 9.793855 10.269827 4.585536 5.712195 4.619898 6.786693 6.054292 6.555002 8.051215 4.901884 5.506053 3.855044 8.514400 8.963128 6.735110 7.617959 7.943129 8.755828 2.456587 2.826034 1.412856 2.446888 0.000000 1.483241 3.018514 7.290271 7.921964 7.233856 4.509767 5.081643 5.565794 3.227370 6.519858 6.906238 8.690134 2.452497 3.450394 4.642486 5.643033 3.410459 4.726853 9.138338 9.667379 9.354649 10.354462 10.062679 0.000000 3.013174 1.482946 7.927619 7.300059 7.247045 4.516586 5.571599 5.089978 3.231333 6.915452 6.531455 8.711547 3.450625 2.455072 5.646216 4.649210 4.726941 3.414298 9.600691 10.048028 10.251992 11.062562 11.247586 3.564672 0.000000 10.397437 10.543196 5.644211 5.663064 5.144673 7.273724 6.787530 6.810676 8.516937 5.710957 5.725373 4.366111 9.143201 9.244302 7.625275 7.675216 8.757175 8.855351 2.840417 2.450753 2.450621 1.414606 1.414685 10.543813 11.628758 0.000000 8.550073 8.221496 3.742546 2.356447 2.091938 4.798523 4.531294 4.004381 6.225524 3.325382 2.550243 1.101388 7.168968 6.822396 5.762012 4.924001 6.966267 6.275595 2.174187 2.691329 3.422977 4.082564 4.597679 9.246786 8.888657 4.863163 0.000000 8.241328 8.527717 2.358695 3.740182 2.091208 4.797033 4.006555 4.526869 6.223713 2.551433 3.322942 1.101576 6.835968 7.152401 4.929470 5.754752 6.289235 6.950672 2.174149 3.415291 2.700265 4.591652 4.088023 9.043186 9.091411 4.862458 1.807359 0.000000 4.575301 6.347360 2.492569 6.150419 4.065139 3.441569 2.151386 4.622826 3.969300 2.657094 4.907122 5.050977 3.448951 5.411861 1.094427 5.872850 2.193420 6.193197 5.664914 6.842064 5.463856 7.690961 6.495576 5.502249 6.663931 7.542543 5.933944 4.792113 0.000000 6.345568 4.574136 6.151546 2.495042 4.066791 3.441483 4.623095 2.151691 3.969643 4.907905 2.658445 5.054264 5.412082 3.449443 5.873152 1.094447 6.194012 2.193302 5.691747 5.539205 6.845579 6.579329 7.710694 6.660281 5.509408 7.597371 4.787142 5.928002 6.770675 0.000000 2.545820 5.110240 4.931940 7.501124 5.894778 3.928734 3.439077 5.361576 3.455175 4.672327 6.247155 7.167151 2.144025 4.713066 2.191206 6.200540 1.093757 5.926609 7.779709 8.758442 7.701262 9.564802 8.607173 3.513833 5.219881 9.498986 7.928687 7.105102 2.551408 7.268286 0.000000 5.107876 2.543592 7.500536 4.933497 5.895605 3.927967 5.360773 3.438967 3.454980 6.246859 4.673064 7.169915 4.712990 2.143865 6.199850 2.190966 5.926519 1.093759 7.842746 7.836311 8.802295 8.779110 9.650412 5.221629 3.516029 9.643188 7.084852 7.907301 7.267459 2.550967 6.844410 0.000000 9.380900 8.765154 5.235362 2.691450 3.446037 5.710094 5.714018 4.696070 7.026534 4.710674 3.369855 2.747372 8.078042 7.406673 6.985317 5.270594 8.057711 6.642854 2.174102 1.095986 3.437505 2.184240 3.921948 9.718619 9.750540 3.446877 2.473330 3.735354 7.261024 4.868546 9.043037 7.294758 0.000000 8.611695 9.367282 2.624607 5.216006 3.405144 5.638607 4.610278 5.665257 6.948786 3.300453 4.674606 2.745562 7.274204 8.048455 5.164688 6.948946 6.509839 8.033008 2.173507 3.436920 1.095915 3.921758 2.184711 9.160823 10.119458 3.447157 3.745846 2.489612 4.762229 7.235718 7.138291 9.037696 4.335710 0.000000 10.837788 10.391500 6.728493 5.018120 5.452936 7.489420 7.392844 6.649027 8.699737 6.428617 5.528086 4.730981 9.609506 9.108911 8.487078 7.168968 9.520309 8.412340 3.447665 2.177062 3.921889 1.095978 3.440823 10.917019 11.549169 2.179959 4.781957 5.542208 8.649800 6.796416 10.405722 9.011773 2.515233 5.017726 0.000000 10.176681 10.904929 4.969715 6.723198 5.427315 7.434560 6.574509 7.367217 8.636371 5.477145 6.409763 4.730561 8.941869 9.638876 7.060021 8.482574 8.247221 9.550742 3.447782 3.922021 2.176877 3.440858 1.095992 10.421199 11.862632 2.180097 5.550784 4.790455 6.684999 8.655592 8.795595 10.476014 5.017930 2.516058 4.347644 0.000000 2.139598 2.330950 7.484653 7.451148 7.081194 4.341125 5.179669 5.161306 3.045309 6.572943 6.553684 8.542043 2.788148 2.860238 5.036241 5.003220 3.975197 3.981643 8.963339 9.345975 9.311646 10.026728 9.994203 1.103064 3.240748 10.337262 9.005772 9.016448 5.996004 5.949817 4.320949 4.346210 9.301487 9.240632 10.498600 10.443600 0.000000 2.063536 3.534619 8.267250 8.958837 8.286281 5.526962 6.080454 6.583340 4.186393 7.537502 7.952349 9.749502 3.332764 4.267635 5.535017 6.582966 4.207820 5.551269 10.226569 10.766905 10.424020 11.451114 11.128909 1.100258 3.772733 11.625557 10.297156 10.070259 6.335912 7.586118 4.097819 5.917013 10.809174 10.196809 12.007043 11.456347 1.804800 0.000000 2.128689 3.923842 7.009052 8.014820 7.144582 4.645394 4.995573 5.750143 3.595474 6.350300 6.963123 8.537233 2.723329 4.084482 4.451472 6.000589 3.318006 5.278374 8.833100 9.383791 8.902608 9.958309 9.505883 1.106356 4.603070 10.018574 9.195554 8.872464 5.190382 7.007326 3.317027 5.871310 9.549408 8.695620 10.546041 9.776373 1.822545 1.807169 0.000000 2.314099 2.138589 7.475439 7.515571 7.116160 4.365733 5.184571 5.207331 3.061826 6.582833 6.605806 8.586827 2.864532 2.800706 5.019320 5.060154 3.987750 3.991783 9.504523 10.095973 10.037824 11.119205 11.065971 3.220515 1.102978 11.574825 8.865181 8.848909 5.966230 6.020860 4.344889 4.332978 9.898309 9.792804 11.696735 11.606865 3.248721 3.395215 4.212961 0.000000 3.903811 2.129269 8.000233 7.011705 7.145960 4.636709 5.736754 4.993756 3.583643 6.955327 6.352898 8.551939 4.065513 2.718571 5.981401 4.454524 5.256143 3.321135 9.554486 9.976635 10.320022 11.075582 11.385298 4.596875 1.106369 11.738520 8.604489 8.928344 6.987745 5.197617 5.846965 3.326760 9.586031 10.209327 11.542658 12.066357 4.229397 4.868145 5.592631 1.822976 0.000000 3.552346 2.062688 8.970735 8.268153 8.297318 5.535543 6.595225 6.083874 4.195767 7.964831 7.543210 9.766676 4.283533 3.333087 6.598591 5.531477 5.568439 4.201006 10.609613 11.007920 11.249056 11.976729 12.198142 3.795613 1.100308 12.543145 9.939810 10.170174 7.603437 6.329356 5.936563 4.083999 10.698324 11.133659 12.421861 12.799144 3.438671 3.719528 4.893735 1.805164 1.806676 0.000000 11.189063 11.357880 6.628008 6.648060 6.208822 8.211142 7.742063 7.767351 9.395572 6.726345 6.741591 5.462218 9.983189 10.098613 8.517083 8.572752 9.599627 9.711330 3.936531 3.444125 3.444066 2.181559 2.181763 11.233656 12.497440 1.096116 5.938477 5.937716 8.413616 8.474675 10.297241 10.463110 4.353851 4.354429 2.512638 2.513013 11.019967 12.300512 10.646303 12.456337 12.652239 13.377333 0.000000 C21H17NO4 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 0 330.22899999999976 AuxInfo=1/0/N:24,25,26,22,23,20,21,15,16,17,18,12,19,7,8,13,14,6,9,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:43OOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s5s7;s4s5s8;s5;s1s9;s2s9;s7;s8;s13s15;s14s16;s12;s19;s19;s20;s21;s1;s2;s22s23;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380810 0.1125357 0.1012200 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= 18145 NPrTT= 94125 LenC2= 15140 LenP2D= 47314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.90D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1164.20065288725 -1164.22775073646 -0.027097849217 -1164.22021764172 0.007533094741 -1164.12925496846 0.090962673263 -1164.59148745728 -0.462232488816 -1164.60340315073 -0.011915693453 -1164.61159418428 -0.008191033553 -1164.61262888269 -0.001034698410 -1164.61273420231 -0.000105319618 -1164.61279791127 -0.000063708957 -1164.61280092567 -0.000003014403 -1164.61286123712 -0.000060311450 -1164.61286863254 -0.000007395422 -1164.61286029572 0.000008336821 -1164.61287034019 -0.000010044463 -1164.61287068043 -0.000000340246 -1164.61287068424 -0.000000003807 -1164.61287068478 -0.000000000543 -1164.61287068477 0.000000000008 -1164.61287068 19 1.158977671487e+03 -7.134016789492e+03 2.601333315190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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= 402652456 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= 710000000 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. 132 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.06D+03 2.65D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 4.58D+02 4.08D+00. 131 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.44D+00 9.77D-02. 130 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 8.86D-04 3.05D-03. 105 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.92D-07 2.83D-05. 21 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.68D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.01D-14 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 654 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.396 0.227 269.540 -9.216 9.486 156.222 651.619 8.295 667.221 -55.742 49.682 289.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8871.600S 2017-07-30T01:56:23.000+02:00 -18.79805 -18.79795 -18.75262 -18.75254 -14.05831 -10.02001 -10.01995 -9.99195 -9.99191 -9.95347 -9.95330 -9.95198 -9.95166 -9.93825 -9.93823 -9.93386 -9.93320 -9.93316 -9.92781 -9.92771 -9.90950 -9.90050 -9.89928 -9.89922 -9.89602 -9.89564 -0.97950 -0.97474 -0.96847 -0.95556 -0.86452 -0.82362 -0.77539 -0.77023 -0.74010 -0.70452 -0.69658 -0.69394 -0.66603 -0.65279 -0.64872 -0.62627 -0.60772 -0.59084 -0.57817 -0.56286 -0.53879 -0.52277 -0.51552 -0.48853 -0.48480 -0.47533 -0.45688 -0.45621 -0.44190 -0.43243 -0.42652 -0.42208 -0.41670 -0.41404 -0.40467 -0.40243 -0.39548 -0.39085 -0.38808 -0.38431 -0.37201 -0.37020 -0.36709 -0.36151 -0.35758 -0.35267 -0.34971 -0.33976 -0.32642 -0.32508 -0.31436 -0.31343 -0.30010 -0.29487 -0.28901 -0.26386 -0.25309 -0.24697 -0.24057 -0.23644 -0.23121 -0.21924 -0.21539 -0.21449 -0.21116 -0.12314 -0.06864 -0.06651 -0.04110 -0.03474 -0.03032 0.01811 0.02602 0.04278 0.04605 0.08618 0.09275 0.10077 0.10100 0.10671 0.10791 0.11310 0.12539 0.13478 0.13510 0.13765 0.13821 0.14189 0.14369 0.14809 0.15071 0.15273 0.15979 0.16322 0.16454 0.16796 0.17599 0.17822 0.18759 0.18897 0.19574 0.20111 0.20584 0.20955 0.21326 0.21855 0.22408 0.22850 0.23040 0.24028 0.25029 0.25469 0.26390 0.26838 0.27167 0.27549 0.27845 0.28114 0.28552 0.29114 0.29204 0.30004 0.30745 0.30860 0.31855 0.32196 0.32607 0.33126 0.33658 0.33945 0.34263 0.34520 0.35244 0.36048 0.36257 0.36921 0.37294 0.37497 0.37700 0.38810 0.39085 0.39523 0.39981 0.40434 0.40861 0.40926 0.41378 0.42118 0.42463 0.42938 0.43440 0.44201 0.45469 0.46474 0.47241 0.47571 0.48045 0.49235 0.49327 0.49785 0.51127 0.51967 0.53756 0.55413 0.55798 0.56829 0.58060 0.58283 0.58508 0.58571 0.60902 0.61861 0.62487 0.63179 0.63890 0.64734 0.66524 0.66741 0.67327 0.68480 0.70581 0.71951 0.73208 0.74743 0.75619 0.77147 0.78338 0.78877 0.80504 0.81477 0.83250 0.84025 0.84419 0.87875 0.88028 0.89233 0.90130 0.90613 0.91190 0.91531 0.94571 0.95087 0.95313 0.96068 0.98526 0.98817 0.99264 1.01199 1.02043 1.03065 1.03205 1.03419 1.05334 1.08026 1.09549 1.10035 1.10627 1.11088 1.12786 1.14033 1.16005 1.16629 1.17144 1.18532 1.19061 1.20236 1.20976 1.21364 1.23327 1.23438 1.24325 1.27956 1.31639 1.34642 1.38916 1.46006 1.48395 1.55982 1.69081 1.72629 1.74950 1.81248 22.22514 22.33208 22.48907 22.49489 22.51254 22.52665 22.54067 22.55869 22.57755 22.58166 22.59621 22.61165 22.62140 22.66782 22.66862 22.69283 22.70284 22.71231 22.76431 22.78497 22.78897 31.51492 41.52756 41.55944 41.57833 41.58062 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.304486 -0.304380 -0.254274 -0.253326 -0.188600 0.236987 0.134176 0.134225 0.203529 0.063759 0.063931 -0.570692 0.153047 0.153674 -0.372006 -0.372465 -0.365551 -0.365385 0.488870 -0.383993 -0.380956 -0.235243 -0.236323 -0.519755 -0.520392 -0.236919 0.249088 0.250713 0.280965 0.281024 0.262405 0.262386 0.264563 0.267540 0.223863 0.223788 0.263504 0.233986 0.222199 0.264562 0.221583 0.234139 0.226242 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 N C C C C C C C C C C C C C C C C C C C C C -0.304486 -0.304380 -0.254274 -0.253326 -0.188600 0.236987 0.134176 0.134225 0.203529 0.063759 0.063931 -0.070892 0.153047 0.153674 -0.091042 -0.091441 -0.103146 -0.102999 0.488870 -0.119430 -0.113416 -0.011380 -0.012535 0.199933 0.199892 -0.010676 -0.00003 -1.92828258e+00 -1.03410823e-01 5.76392267e-01 3.50396373e+02 2.27412030e-01 2.69540437e+02 -9.21562232e+00 9.48574720e+00 1.56221648e+02 -16.7639 -5.1749 -1.1503 -0.5700 -0.0198 4.0263 21.9942 25.0860 39.8505 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 21.7619 24.9523 39.8344 52.3890 70.3158 89.3181 108.6878 125.1253 133.6214 147.4923 151.4559 169.2424 179.4964 206.5434 208.4262 238.5337 260.8210 280.3174 298.6954 336.5324 348.7344 374.5813 382.1568 405.2920 405.8786 416.9495 424.7572 469.4693 476.2559 481.7702 500.0569 524.5774 566.8814 589.1493 609.5739 617.8357 618.7613 655.7840 664.7895 707.5711 732.3152 738.0262 748.3189 761.8041 766.3913 791.6116 804.3803 825.4770 862.9713 872.3973 873.6966 883.2358 906.1624 939.8406 949.5326 967.6908 981.1474 987.3141 989.9886 993.0891 993.4564 1000.1185 1027.7812 1076.1089 1077.6194 1107.3738 1109.1708 1116.0332 1133.5674 1149.6749 1157.4930 1167.5342 1172.1174 1182.5060 1189.4170 1206.8543 1211.4974 1231.9257 1243.0138 1298.4051 1313.4998 1344.9915 1347.1525 1359.3701 1369.9251 1381.2425 1385.9381 1421.5163 1423.7000 1436.3704 1444.4466 1452.8557 1453.3605 1456.4278 1457.8278 1477.4787 1480.0828 1484.1848 1523.3490 1552.9348 1568.0999 1584.3628 1593.9399 1607.8641 1611.9945 1613.5572 2977.2770 2978.7807 3051.5552 3085.1424 3087.0867 3114.3676 3121.1376 3127.1012 3127.8908 3130.5578 3142.2536 3150.8666 3153.8919 3157.2924 3163.1704 3175.6953 3181.8694 4.7199 5.6980 4.2150 4.5300 4.7603 7.5598 5.9018 2.2085 2.1039 1.1474 1.4606 3.7737 5.8135 4.7140 5.0522 4.6353 6.3883 6.6895 7.5748 6.7014 7.4288 7.2098 5.8084 3.5550 3.6837 2.8629 4.2837 4.8090 4.6615 4.4123 8.6916 4.2897 6.2920 5.8547 7.6525 6.1768 5.6133 5.9500 3.9522 1.8424 6.6941 6.7556 4.2990 2.2412 4.9408 6.1975 7.0689 3.7628 1.2488 2.1145 1.4838 2.1612 6.1014 1.5975 3.7090 5.7001 3.8893 1.3797 5.4566 1.3853 1.3812 1.3473 2.2408 1.9350 1.8999 1.2837 1.2500 2.4276 1.6997 1.3550 1.4900 2.8769 1.0567 1.5895 1.1245 2.3384 2.9171 2.3968 3.8864 2.7163 1.7261 1.4547 3.0947 1.7988 8.3105 3.1738 5.4232 1.5645 1.5219 2.4907 2.1308 1.1918 1.2514 1.1215 1.4206 1.0544 1.0570 2.2270 5.3990 10.2912 6.8770 7.5036 6.0616 8.8733 9.4519 6.0505 1.0316 1.0316 1.0584 1.1024 1.1028 1.1056 1.0846 1.1034 1.1033 1.0881 1.0928 1.0966 1.0893 1.0886 1.1016 1.0965 1.0957 0.0013 0.0021 0.0039 0.0073 0.0139 0.0355 0.0411 0.0204 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