Gaussian 09 GINC-KIMIK2034 CBGUSER 000238535 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;;;s7s11;s8s12;s9s11;s10s12;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23080.inp" -scrdir="/scratch/" chk=000238535.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238535 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 4 17 41 18 42 7 9 17 8 10 18 13 19 14 20 15 21 16 22 13 15 23 14 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 43 44 45 46 47 48 1.2158 1.2158 1.4081 1.4353 1.0313 1.4355 1.0313 1.4106 1.4092 1.4831 1.4105 1.4092 1.4831 1.4004 1.4898 1.4004 1.4898 1.3994 1.4921 1.3994 1.4921 1.4026 1.4032 1.4937 1.4025 1.4032 1.4938 1.0872 1.0872 1.0868 1.0868 1.107 1.1024 1.0974 1.1024 1.0974 1.107 1.1011 1.0971 1.1032 1.1032 1.1011 1.0971 1.0985 1.1012 1.0983 1.0986 1.0985 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 17 3 3 18 7 7 9 8 8 10 5 5 13 6 6 14 5 5 15 6 6 16 13 13 15 14 14 16 7 7 11 8 8 12 9 9 11 10 10 12 1 1 3 2 2 4 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 43 43 44 12 12 12 46 46 47 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 41 41 18 42 42 9 17 17 10 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 25 25 12 26 26 11 27 27 12 28 28 3 5 5 4 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 118.4711 111.8929 118.2482 118.4609 111.8844 118.2304 120.5519 119.3099 120.1169 120.5521 119.3086 120.118 119.2115 120.4103 120.3711 119.2123 120.4137 120.3668 119.4542 119.9207 120.6248 119.4543 119.9211 120.6244 120.0029 119.9963 119.9951 120.0014 120.0013 119.9938 120.4752 119.6762 119.8473 120.4762 119.6723 119.8507 120.2936 119.8399 119.8657 120.2952 119.8369 119.8674 119.8676 127.1368 112.84 119.8679 127.144 112.8328 113.3209 110.8878 113.1828 105.8318 106.2154 106.8995 110.875 113.1811 113.3325 106.8971 105.8343 106.2183 111.4356 113.1178 111.0253 107.1782 106.7357 107.0124 111.0125 111.4503 113.1191 106.7334 107.0089 107.1805 112.448 110.4637 112.4972 107.0303 107.0307 107.0553 112.4137 112.4552 110.5467 106.9603 107.06 107.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 41 41 4 4 41 41 3 3 42 42 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 19 19 5 5 5 13 13 13 6 6 20 20 6 6 6 14 14 14 5 5 21 21 5 5 5 15 15 15 6 6 22 22 6 6 6 16 16 16 15 15 23 23 13 13 23 23 13 13 13 15 15 15 16 16 24 24 14 14 24 24 14 14 14 16 16 16 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 13 13 13 13 19 19 19 19 19 19 14 14 14 14 20 20 20 20 20 20 15 15 15 15 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 13 13 13 13 15 15 15 15 23 23 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 24 24 18 42 18 42 1 5 1 5 2 6 2 6 13 19 13 19 15 21 15 21 1 3 1 3 14 20 14 20 16 22 16 22 2 4 2 4 11 25 11 25 29 30 31 29 30 31 12 26 12 26 32 33 34 32 33 34 11 27 11 27 35 36 37 35 36 37 12 28 12 28 38 39 40 38 39 40 7 25 7 25 9 27 9 27 43 44 45 43 44 45 8 26 8 26 10 28 10 28 46 47 48 46 47 48 74.3183 -68.5803 -68.6386 148.4628 19.6666 -164.5499 160.2806 -23.9359 19.6688 -164.5437 160.2245 -23.988 1.1523 -177.8817 179.4743 0.4403 -1.1746 178.9977 -179.4831 0.6893 -94.8267 89.7606 83.5027 -91.9099 1.0518 -177.9811 179.3732 0.3403 -1.0754 179.0875 -179.3832 0.7797 -94.7463 89.8372 83.5826 -91.8339 -0.4398 179.9644 178.5946 -1.0012 -48.9351 69.9136 -169.9607 132.0421 -109.1092 11.0165 -0.5374 179.7916 178.496 -1.1751 70.0725 -169.8152 -48.7783 -108.9492 11.1632 132.2001 0.4811 -179.855 -179.6925 -0.0286 61.366 -177.7966 -57.4716 -118.4596 2.3778 122.7028 0.5814 -179.6807 -179.5827 0.1552 -57.6973 61.1387 -178.0093 122.4676 -118.6965 2.1555 -0.243 179.3521 -179.3805 0.2147 0.2227 -179.4411 179.3602 -0.3036 -30.3421 89.1568 -151.28 150.5204 -89.9807 29.5824 0.0534 179.7238 179.3718 -0.9578 -0.0747 -179.8126 -179.3932 0.869 30.2474 151.0377 -89.3234 -150.4342 -29.6438 89.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15249 LenP2D= 47047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.47D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00137 0.00499 0.00665 0.00849 0.00871 0.00877 0.00903 0.00995 0.01322 0.01330 0.01524 0.01548 0.01563 0.01570 0.01580 0.01644 0.01699 0.01762 0.01951 0.02033 0.02050 0.02058 0.02063 0.02070 0.02073 0.02075 0.02083 0.02366 0.02432 0.02643 0.05046 0.06058 0.06965 0.07082 0.07144 0.07157 0.07196 0.07203 0.07274 0.07281 0.07295 0.07313 0.07437 0.07456 0.14333 0.15421 0.15699 0.15762 0.15969 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16017 0.16035 0.16088 0.16125 0.16249 0.16343 0.20723 0.22241 0.22613 0.23359 0.23479 0.23559 0.23589 0.24730 0.24801 0.24968 0.24978 0.24982 0.24988 0.24997 0.25012 0.25177 0.25197 0.25678 0.27656 0.29358 0.31746 0.32845 0.32960 0.33040 0.33057 0.33221 0.33229 0.33332 0.33367 0.33421 0.33432 0.33493 0.33555 0.33558 0.33588 0.33688 0.33837 0.33849 0.33859 0.33885 0.33974 0.34002 0.34008 0.34155 0.34390 0.34436 0.35116 0.35142 0.35190 0.35214 0.37051 0.40473 0.41127 0.41308 0.41734 0.42462 0.42597 0.42771 0.43376 0.44380 0.44708 0.44978 0.45262 0.45280 0.45649 0.47581 0.48057 0.80988 0.97251 RFO step: Lambda=-3.71933625D-08. 1 2 3 0.00543070 0.00001247 0.00000000 0.00001037 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.38969 2.38959 2.64583 2.65135 1.93328 2.65153 1.93329 2.69465 2.69588 2.85307 2.69470 2.69575 2.85316 2.67845 2.87478 2.67841 2.87480 2.67033 2.87154 2.67037 2.87153 2.67310 2.67842 2.86996 2.67325 2.67850 2.86986 2.07387 2.07376 2.07336 2.07333 2.08620 2.09317 2.08568 2.09311 2.08564 2.08632 2.09073 2.08425 2.08862 2.08859 2.09075 2.08425 2.08648 2.09298 2.08688 2.08635 2.08690 2.09311 2.11370 2.04389 2.09626 2.11375 2.04372 2.09594 2.11158 2.10022 2.07058 2.11152 2.09956 2.07111 2.06310 2.13365 2.08516 2.06321 2.13293 2.08544 2.07171 2.11034 2.10114 2.07163 2.11032 2.10120 2.06463 2.11004 2.10832 2.06440 2.11069 2.10801 2.13078 2.07055 2.08180 2.13075 2.07020 2.08218 2.12407 2.07596 2.08315 2.12424 2.07586 2.08308 2.11955 2.18530 1.97691 2.11963 2.18610 1.97606 1.98782 1.91988 1.93398 1.85470 1.89016 1.87223 1.92039 1.93414 1.98693 1.87271 1.85478 1.88990 1.95080 1.93881 1.93266 1.88519 1.86191 1.89157 1.93309 1.95027 1.93888 1.86186 1.89180 1.88504 1.94668 1.93583 1.94730 1.87188 1.88764 1.87102 1.94694 1.94624 1.93705 1.88662 1.87224 1.87126 1.59929 -1.28272 -1.28465 2.11652 0.18547 -3.01055 3.06177 -0.13425 0.18603 -3.00953 3.06037 -0.13520 0.03347 -3.05353 3.13149 0.04449 -0.03365 3.10671 -3.13240 0.00797 -1.86602 1.33241 1.23302 -1.85175 0.03447 -3.04578 3.12749 0.04724 -0.03528 3.09762 -3.12907 0.00382 -1.86205 1.33593 1.23208 -1.85312 -0.01719 3.13552 3.07137 -0.05910 -0.65209 1.42767 -2.78824 2.54476 -1.65866 0.40861 -0.00933 -3.13925 3.07263 -0.05728 1.41789 -2.79702 -0.66174 -1.66160 0.40668 2.54195 0.01730 -3.12645 -3.12307 0.01636 0.91919 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0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00013 -0.00005 -0.00008 0.00013 -0.00005 -0.00009 0.00006 -0.00015 0.00001 0.00009 0.00008 -0.00010 -0.00016 0.00001 0.00006 -0.00010 0.00010 0.00009 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00548 -0.00541 -0.00534 -0.00527 -0.00002 -0.00016 -0.00008 -0.00023 -0.00005 -0.00020 -0.00004 -0.00019 0.00004 0.00018 0.00017 0.00031 -0.00003 -0.00002 -0.00017 -0.00015 0.00003 0.00018 0.00016 0.00031 0.00002 0.00012 0.00022 0.00031 -0.00002 -0.00003 -0.00022 -0.00023 -0.00004 0.00012 0.00016 0.00031 -0.00003 -0.00001 -0.00017 -0.00014 0.00604 0.00610 0.00588 0.00619 0.00624 0.00603 -0.00003 -0.00001 -0.00011 -0.00010 0.00633 0.00612 0.00628 0.00643 0.00621 0.00637 0.00002 0.00005 0.00001 0.00003 -0.00071 -0.00067 -0.00069 -0.00069 -0.00065 -0.00067 0.00002 0.00005 0.00003 0.00006 -0.00068 -0.00070 -0.00066 -0.00070 -0.00071 -0.00067 0.00002 0.00000 -0.00004 -0.00007 -0.00002 -0.00004 0.00004 0.00002 0.00214 0.00219 0.00216 0.00208 0.00213 0.00209 0.00003 0.00001 -0.00003 -0.00005 -0.00003 -0.00006 0.00004 0.00001 -0.00193 -0.00192 -0.00195 -0.00200 -0.00199 -0.00201 2.38956 2.38947 2.64576 2.65153 1.93331 2.65169 1.93332 2.69454 2.69599 2.85310 2.69459 2.69586 2.85319 2.67853 2.87482 2.67849 2.87483 2.67026 2.87154 2.67030 2.87153 2.67300 2.67849 2.86996 2.67316 2.67856 2.86987 2.07388 2.07376 2.07337 2.07333 2.08614 2.09317 2.08572 2.09311 2.08567 2.08627 2.09073 2.08425 2.08863 2.08860 2.09074 2.08425 2.08646 2.09297 2.08689 2.08634 2.08691 2.09311 2.11379 2.04411 2.09593 2.11386 2.04393 2.09561 2.11157 2.10046 2.07035 2.11151 2.09979 2.07089 2.06311 2.13379 2.08500 2.06322 2.13308 2.08527 2.07171 2.11033 2.10114 2.07164 2.11031 2.10120 2.06463 2.11011 2.10825 2.06440 2.11073 2.10797 2.13079 2.07051 2.08184 2.13076 2.07016 2.08221 2.12407 2.07599 2.08312 2.12424 2.07589 2.08305 2.11968 2.18525 1.97683 2.11975 2.18605 1.97597 1.98788 1.91973 1.93399 1.85479 1.89024 1.87213 1.92023 1.93415 1.98698 1.87261 1.85488 1.88998 1.95083 1.93881 1.93265 1.88520 1.86188 1.89156 1.93309 1.95030 1.93888 1.86184 1.89178 1.88505 1.94668 1.93584 1.94727 1.87192 1.88765 1.87100 1.94694 1.94625 1.93703 1.88662 1.87227 1.87124 1.59382 -1.28813 -1.28999 2.11125 0.18545 -3.01071 3.06169 -0.13447 0.18598 -3.00974 3.06033 -0.13538 0.03351 -3.05334 3.13166 0.04480 -0.03369 3.10669 -3.13257 0.00781 -1.86599 1.33259 1.23318 -1.85144 0.03449 -3.04566 3.12770 0.04755 -0.03529 3.09759 -3.12929 0.00359 -1.86209 1.33605 1.23224 -1.85281 -0.01722 3.13552 3.07120 -0.05924 -0.64605 1.43377 -2.78236 2.55095 -1.65242 0.41464 -0.00936 -3.13926 3.07252 -0.05738 1.42422 -2.79090 -0.65546 -1.65518 0.41288 2.54832 0.01732 -3.12641 -3.12307 0.01639 0.91848 3.02554 -1.15484 -2.22434 -0.11728 1.98552 0.01079 -3.13432 -3.12214 0.01594 -1.15119 0.92202 3.02857 1.98154 -2.22843 -0.12188 0.00140 3.13178 -3.11893 0.01145 -0.00141 -3.14086 3.11894 -0.02051 -0.49681 1.58856 -2.61002 2.66658 -1.53123 0.55337 -0.01423 3.11560 3.11384 -0.03952 0.01349 -3.12456 -3.11460 0.03053 0.49597 2.60734 -1.59081 -2.65948 -0.54812 1.53692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.022823 0.005431 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.539723e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 4 17 41 18 42 7 9 17 8 10 18 13 19 14 20 15 21 16 22 13 15 23 14 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 43 44 45 46 47 48 1.2646 1.2645 1.4001 1.403 1.023 1.4031 1.0231 1.4259 1.4266 1.5098 1.426 1.4265 1.5098 1.4174 1.5213 1.4174 1.5213 1.4131 1.5196 1.4131 1.5196 1.4145 1.4174 1.5187 1.4146 1.4174 1.5187 1.0974 1.0974 1.0972 1.0972 1.104 1.1077 1.1037 1.1076 1.1037 1.104 1.1064 1.1029 1.1053 1.1052 1.1064 1.1029 1.1041 1.1076 1.1043 1.104 1.1043 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 17 3 3 18 7 7 9 8 8 10 5 5 13 6 6 14 5 5 15 6 6 16 13 13 15 14 14 16 7 7 11 8 8 12 9 9 11 10 10 12 1 1 3 2 2 4 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 43 43 44 12 12 12 46 46 47 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 41 41 18 42 42 9 17 17 10 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 25 25 12 26 26 11 27 27 12 28 28 3 5 5 4 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 43 44 45 44 45 45 46 47 48 47 48 48 121.1062 117.1064 120.1067 121.1092 117.0963 120.0886 120.9849 120.3339 118.6354 120.9814 120.2959 118.6657 118.2071 122.249 119.4708 118.2132 122.2076 119.4868 118.7001 120.9134 120.3865 118.6959 120.9123 120.39 118.2946 120.8961 120.7978 118.2814 120.9337 120.7803 122.0849 118.6339 119.2782 122.083 118.6137 119.2999 121.7005 118.9436 119.3558 121.7101 118.9378 119.3518 121.4415 125.2083 113.2687 121.4456 125.2542 113.22 113.8935 110.0013 110.8088 106.2666 108.2982 107.2711 110.0301 110.8182 113.8424 107.2984 106.271 108.2831 111.7728 111.0855 110.7331 108.0132 106.6794 108.3792 110.7582 111.7421 111.0895 106.6768 108.392 108.0047 111.5366 110.9148 111.5723 107.2509 108.1538 107.2013 111.5517 111.5114 110.9846 108.0953 107.2716 107.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 41 41 4 4 41 41 3 3 42 42 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 19 19 5 5 5 13 13 13 6 6 20 20 6 6 6 14 14 14 5 5 21 21 5 5 5 15 15 15 6 6 22 22 6 6 6 16 16 16 15 15 23 23 13 13 23 23 13 13 13 15 15 15 16 16 24 24 14 14 24 24 14 14 14 16 16 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 13 13 13 13 19 19 19 19 19 19 14 14 14 14 20 20 20 20 20 20 15 15 15 15 21 21 21 21 21 21 16 16 16 16 22 22 22 22 22 22 13 13 13 13 15 15 15 15 23 23 23 23 23 23 14 14 14 14 16 16 16 16 24 24 24 24 24 18 42 18 42 1 5 1 5 2 6 2 6 13 19 13 19 15 21 15 21 1 3 1 3 14 20 14 20 16 22 16 22 2 4 2 4 11 25 11 25 29 30 31 29 30 31 12 26 12 26 32 33 34 32 33 34 11 27 11 27 35 36 37 35 36 37 12 28 12 28 38 39 40 38 39 40 7 25 7 25 9 27 9 27 43 44 45 43 44 45 8 26 8 26 10 28 10 28 46 47 48 46 47 91.6328 -73.4944 -73.6051 121.2677 10.6266 -172.4917 175.4265 -7.6918 10.6588 -172.4335 175.3461 -7.7462 1.9177 -174.9542 179.4212 2.5492 -1.9282 178.0014 -179.4732 0.4564 -106.9149 76.3413 70.6466 -106.0972 1.9749 -174.5104 179.1919 2.7065 -2.0212 177.4804 -179.2826 0.219 -106.6877 76.5431 70.593 -106.1762 -0.9848 179.6523 175.9766 -3.3863 -37.3622 81.7996 -159.7544 145.8041 -95.034 23.4119 -0.5348 -179.8657 176.049 -3.2819 81.2391 -160.2572 -37.915 -95.2029 23.3008 145.643 0.991 -179.1326 -178.939 0.9375 52.6658 173.3892 -66.1279 -127.4058 -6.6824 113.8006 0.6173 -179.5862 -178.887 0.9096 -65.9192 52.868 173.5622 113.574 -127.6389 -6.9447 0.0789 179.4378 -178.6993 0.6597 -0.0798 -179.9558 178.6996 -1.1764 -28.5879 90.8923 -149.6665 152.6646 -87.8552 31.586 -0.8168 178.5097 178.412 -2.2616 0.7746 -179.0211 -178.4554 1.7489 28.5279 149.4996 -91.0352 -152.2626 -31.2909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;;;s7s11;s8s12;s9s11;s10s12;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675121 0.000000 2.297053 2.746030 0.000000 2.746107 2.297137 1.408080 0.000000 2.419743 4.190364 2.431544 3.722407 0.000000 4.190415 2.419779 3.722363 2.431577 5.697446 0.000000 3.332771 4.155039 3.272021 4.440221 1.410552 6.090039 0.000000 4.155589 3.332280 4.440631 3.272658 6.090279 1.410534 6.518977 0.000000 3.272487 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9.799962 3.798635 10.255562 3.796754 10.833201 1.493716 12.526638 2.508615 11.646368 2.509149 12.153809 5.776911 8.374032 5.015384 9.438238 5.020643 10.668967 0.000000 7.834456 6.577582 7.847665 6.478415 9.797808 4.293922 10.255995 3.798732 10.829275 3.796802 12.525319 1.493759 11.646967 2.508705 12.150569 2.509172 8.371042 5.776999 9.441178 5.015609 10.662542 5.020700 13.992192 0.000000 5.430390 5.792156 5.318515 6.477266 3.411033 7.975686 2.156506 8.433167 3.897579 9.010580 2.160303 10.670207 1.087177 9.811892 3.413945 10.308379 4.651689 6.577282 2.713423 7.669055 5.389615 8.908895 2.713172 12.129403 0.000000 5.792564 5.429963 6.477562 5.318972 7.975836 3.411001 8.433293 2.156475 9.010662 3.897585 10.671011 2.160323 9.812229 1.087170 10.308682 3.413958 6.577579 4.651642 7.668796 2.713309 8.908661 5.389629 12.127016 2.713406 10.316198 0.000000 5.366218 7.497595 5.348901 6.724530 3.411877 8.956572 3.901187 9.353998 2.157009 9.986729 2.160730 11.558544 3.413581 10.685609 1.086757 11.239010 4.660985 7.640113 5.390652 8.574975 2.721699 9.914926 2.713949 12.975727 4.309768 11.141744 0.000000 7.496947 5.366948 6.723722 5.347980 8.956123 3.411857 9.353645 3.901182 9.986355 2.156980 11.556783 2.160751 10.684806 3.413584 11.238235 1.086758 7.639457 4.660986 8.575249 5.390695 9.915040 2.721640 12.979888 2.714025 11.141824 4.309843 12.068317 0.000000 3.429858 2.208531 2.871026 3.451683 2.805172 4.461613 2.179641 5.061322 4.167811 5.460281 4.527940 7.153036 3.329737 6.422712 4.859634 6.739283 2.739975 3.104076 1.107033 4.631386 5.202104 5.478591 5.802143 8.620068 3.597432 7.067908 5.929418 7.572648 0.000000 3.216581 3.415671 3.824384 4.425852 2.902339 5.220586 2.146110 5.365503 4.200567 6.442449 4.385393 7.673337 3.169817 6.681897 4.795270 7.567544 2.994781 4.092320 1.102364 4.473622 5.292112 6.788358 5.602649 9.067776 3.370595 7.081699 5.858669 8.516717 1.762551 0.000000 4.599601 3.846191 4.433302 5.184447 3.444092 6.105827 2.170478 6.561542 4.615822 7.110217 4.044231 8.688069 2.645883 7.885847 4.845335 8.344458 3.971955 4.824849 1.097395 5.935380 5.938445 7.113388 5.016533 10.117665 2.394287 8.424381 5.912135 9.174653 1.763034 1.767145 0.000000 3.417479 3.217666 4.427577 3.826241 5.222153 2.903335 5.367256 2.145974 6.443658 4.201698 7.675891 4.383979 6.683922 3.168620 7.569132 4.795512 4.094105 2.996207 4.474980 1.102389 6.788825 5.294057 9.065554 5.606043 7.083205 3.369503 8.517592 5.859608 4.087716 3.761705 5.198139 0.000000 3.846042 4.599410 5.184138 4.433134 6.105628 3.443931 6.561966 2.170461 7.109451 4.615640 8.689539 4.044362 7.886780 2.646008 8.344369 4.845220 4.824681 3.971792 5.935676 1.097393 7.111357 5.938199 10.112898 5.016042 8.424906 2.394311 9.173522 5.911954 5.594978 5.197333 6.772608 1.767136 0.000000 2.208442 3.428246 3.451122 2.870727 4.460947 2.804494 5.060617 2.179768 5.459604 4.167064 7.153338 4.528948 6.422352 3.330565 6.738932 4.859484 3.103607 2.738913 4.630112 1.107011 5.477556 5.200804 8.616280 5.799970 7.067067 3.598010 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6.283779 6.396384 4.877559 1.768938 1.768886 0.000000 6.092516 2.895565 4.614037 3.651825 6.672485 2.814116 6.775832 4.147682 7.778009 2.150323 8.883920 4.452873 7.944517 4.804103 8.808229 3.256510 5.720411 2.824156 5.983147 5.199752 8.089052 1.103206 10.185799 5.712483 8.276673 5.869646 9.703154 3.510882 4.881101 6.286373 6.401101 5.238588 6.187806 5.387366 7.441417 9.097126 8.200672 0.000000 5.738282 3.498128 4.089880 3.015434 6.446212 2.842846 6.900142 4.178032 7.328758 2.154180 8.810603 4.445292 8.100038 4.816182 8.465105 3.238102 5.376593 2.886627 6.445399 5.253982 7.330516 1.101130 10.166110 5.689504 8.636311 5.884301 9.235537 3.474946 5.386016 6.771677 7.075545 5.615108 6.186091 5.197745 6.525967 8.271476 7.435949 1.768915 0.000000 7.139476 4.438738 5.705539 4.544103 7.988906 3.445012 8.290763 4.618701 8.976045 2.171533 10.332883 4.043348 9.497033 4.844159 10.095938 2.643268 6.894384 3.988406 7.606669 5.943381 9.042863 1.097126 11.668997 5.015753 9.915411 5.911445 10.913714 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2.919790 6.993747 4.242215 8.179619 2.172801 9.228846 4.468929 8.189630 4.842427 9.201322 3.233906 6.032766 2.973404 6.112472 5.357679 8.588019 1.105236 10.551875 5.726121 8.454672 5.914363 10.138591 3.439786 5.024457 6.547251 6.389592 5.473566 6.318977 5.502667 7.932623 9.569798 8.798982 0.000000 6.007802 3.215160 4.143555 3.233935 6.464149 2.850085 6.763670 4.223076 7.450168 2.186006 8.772599 4.552467 7.949557 4.883056 8.527956 3.326248 5.474491 2.812790 6.248997 5.338586 7.636587 1.106375 10.124619 5.831801 8.398862 5.964089 9.352109 3.573275 5.176316 6.829155 6.673654 5.775225 6.220168 5.262381 6.828786 8.538137 7.934457 1.774102 0.000000 7.463401 4.326219 5.812679 4.755936 8.134332 3.475419 8.357836 4.656710 9.179055 2.175229 10.467708 4.057339 9.562835 4.854129 10.272019 2.641606 7.074779 4.019710 7.659786 6.031364 9.348639 1.102940 11.812519 5.041648 9.929903 5.931236 11.117684 2.367655 6.561797 8.132286 8.009718 6.389280 6.817229 6.258382 8.536990 10.269760 9.569829 1.790882 1.787427 0.000000 3.238192 2.963628 1.023047 2.076598 2.566588 4.276151 3.035975 5.190427 3.516839 5.018623 4.818782 7.030610 4.170215 6.504992 4.525235 6.369880 2.110717 2.892982 3.221820 5.192140 4.054819 4.775090 6.228944 8.518707 4.865923 7.300100 5.398539 7.082929 2.564956 4.016019 3.899894 5.508235 6.102666 4.377057 3.549962 4.967075 4.547124 4.766749 4.011248 5.748091 0.000000 2.962110 3.238101 2.076495 1.023054 4.275631 2.565413 5.190022 3.036629 5.016665 3.517021 7.030188 4.817047 6.503663 4.172269 6.367525 4.526440 2.892043 2.110622 5.191705 3.226761 4.769746 4.059395 8.528081 6.207569 7.297794 4.871506 7.078557 5.402867 4.374194 5.515000 6.098848 4.016214 3.909957 2.570166 4.005351 5.742329 4.760530 4.550493 3.557205 4.972314 2.821206 0.000000 7.255733 8.367379 6.929782 8.302604 4.879920 10.393666 4.114323 11.053586 4.624276 11.270045 2.180983 13.224819 2.713548 12.467722 3.432152 12.653257 6.369375 8.898085 5.108771 10.462693 5.956772 10.892731 1.104115 14.736813 2.501592 13.066854 3.758379 13.380843 5.992997 5.629511 4.843777 10.363073 11.236478 9.515242 6.601224 5.984128 6.615869 10.511909 10.194844 11.832277 6.464213 8.958960 0.000000 6.970563 8.850472 7.208083 8.573663 4.861427 10.691912 4.365998 11.139780 4.344907 11.731074 2.175799 13.454774 3.091071 12.545018 3.070317 13.059458 6.339219 9.254598 5.513268 10.335018 5.511416 11.573709 1.107556 14.939902 3.200258 13.012418 3.167427 13.885175 6.475159 5.760177 5.514790 10.232636 10.975344 9.350080 6.384378 5.429907 5.960250 11.262512 10.908281 12.576794 6.979296 9.117873 1.780745 0.000000 7.174655 8.939207 6.999102 8.398146 4.881212 10.679146 4.624037 11.258683 4.118425 11.600589 2.181594 13.449102 3.421719 12.649817 2.726106 12.945963 6.363791 9.236857 5.944997 10.620710 5.131918 11.310910 1.104332 14.933055 3.742500 13.199255 2.524447 13.700408 6.726347 6.466262 5.966919 10.678695 11.288077 9.587854 5.841673 4.859019 5.855799 11.096746 10.516021 12.245311 6.623782 8.880316 1.788412 1.780351 0.000000 8.490699 7.135971 8.449808 7.088538 10.499299 4.884605 11.062620 4.115706 11.455762 4.624138 13.310594 2.181075 12.479095 2.714282 12.819002 3.430903 9.020722 6.371429 10.364906 5.094749 11.178866 5.952075 14.817282 1.104047 13.018974 2.498319 13.594646 3.754896 9.419486 10.219522 11.095179 5.452658 4.891750 6.062831 10.529481 12.156583 10.787404 6.481360 6.707241 5.994512 9.093743 6.735006 15.147802 15.251172 15.355086 0.000000 9.065011 7.039938 8.556782 7.170116 10.791574 4.884540 11.267291 4.623582 11.798413 4.116781 13.541898 2.180797 12.660818 3.420965 13.123368 2.723454 9.365659 6.364356 10.511782 5.929504 11.612251 5.124697 15.027167 1.104342 13.144431 3.738933 13.928439 2.518628 9.481321 10.521236 11.129315 6.292126 6.008784 6.793807 10.870355 12.588030 11.382208 5.688417 5.970322 4.871990 9.028498 6.912588 15.261122 15.566932 15.540817 1.787703 0.000000 8.552851 7.266669 8.218719 6.825603 10.436730 4.852560 11.122647 4.366674 11.278548 4.346277 13.248357 2.176686 12.521814 3.093546 12.654869 3.073320 8.958656 6.336756 10.583511 5.551034 10.874502 5.523596 14.756953 1.107625 13.136534 3.212918 13.360581 3.174854 9.587267 10.606959 11.329767 6.177113 5.415834 6.314822 10.090438 11.783044 10.590606 6.302084 6.116272 5.402235 8.793114 6.328598 15.107340 15.285589 15.184265 1.780982 1.780575 0.000000 0.6683039 0.0934979 0.0888373 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= 267 268 269 269 269 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15033 LenP2D= 46049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.90D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.57266480956 -1034.53209924429 0.040565565276 -1034.91949215386 -0.387392909570 -1034.90470277990 0.014789373954 -1035.08011056322 -0.175407783321 -1035.12102699367 -0.040916430450 -1035.12301456840 -0.001987574723 -1035.12326978696 -0.000255218569 -1035.12328586091 -0.000016073948 -1035.12338672986 -0.000100868951 -1035.12338678687 -0.000000057011 -1035.12338711065 -0.000000323777 -1035.12338719474 -0.000000084089 -1035.12338724653 -0.000000051788 -1035.12338724757 -0.000000001043 -1035.12338724770 -0.000000000131 -1035.12338724773 -0.000000000028 -1035.12338724771 0.000000000020 -1035.12338725 18 1.031157055799e+03 -6.408498835522e+03 2.343249380645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.06356564e-03 8.19921760e-01 3.67554156e-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 44 45 46 47 48 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027278323 -0.034139901 0.050200218 -0.027420985 -0.034186695 -0.050166917 -0.008631539 -0.005057720 -0.014525364 0.008688538 -0.005044891 0.014543558 -0.007274210 -0.001403521 -0.002818177 0.007284728 -0.001610047 0.002656408 0.001683114 -0.001982251 -0.003338580 -0.001852167 -0.000947818 0.004265500 -0.000140154 0.002607176 0.003989107 0.000002582 0.003666940 -0.003051467 -0.007312699 0.000479002 -0.003457929 0.007684014 -0.002049455 0.001068213 -0.000624746 0.002236913 0.002200943 0.000683050 0.001925615 -0.002479111 0.001643774 -0.001881765 -0.001610671 -0.001614912 -0.002202353 0.001334428 -0.012763917 0.042397127 -0.046245950 0.012901878 0.042271245 0.045993904 0.014448492 -0.006903347 -0.009026966 -0.014417096 -0.007074288 0.008851361 0.005159357 0.007938484 0.012145711 -0.005120753 0.007759858 -0.012322588 -0.012144385 -0.001655215 -0.002957070 0.012053159 -0.001142082 0.003562026 -0.001181594 -0.003539201 -0.004618954 0.001259345 -0.004104112 0.004138582 -0.004129844 0.003703624 0.002841322 0.004223757 0.003134276 -0.003310384 -0.000632494 -0.000874706 0.001958816 0.001701389 -0.002282514 0.002089896 -0.004733843 -0.001697786 -0.002149861 -0.001735717 -0.002304952 -0.002044856 0.004729069 -0.001701854 0.002159739 0.000658109 -0.000832702 -0.001970109 0.002887568 0.002452853 -0.000733701 -0.004507857 0.000745290 -0.000088426 0.001655693 -0.000602016 0.001439795 -0.001673623 -0.000560304 -0.001480434 -0.002873577 0.002415926 0.000778702 0.004509136 0.000739687 0.000091553 -0.003394510 0.000827790 0.007044312 0.003389770 0.000821706 -0.007042040 0.000505692 -0.001757172 -0.003678684 -0.003085935 -0.003097596 0.001833554 -0.001536735 0.003483110 0.001761253 -0.000265474 -0.003427825 0.002056840 0.001742393 0.001758878 -0.003349108 0.002295837 0.002698589 0.003461604 0.050200218 0.011805680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.14169518990 -1035.14184092877 -0.000145738868 -1035.14183872209 0.000002206673 -1035.14201557572 -0.000176853630 -1035.14201558402 -0.000000008294 -1035.14201582056 -0.000000236542 -1035.14201594601 -0.000000125452 -1035.14201598334 -0.000000037331 -1035.14201598421 -0.000000000869 -1035.14201598442 -0.000000000207 -1035.14201598446 -0.000000000044 -1035.14201598 11 1.029915467449e+03 -6.323186961043e+03 2.301375176460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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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AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;;;s7s11;s8s12;s9s11;s10s12;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000238535 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;;;s7s11;s8s12;s9s11;s10s12;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24252.inp" -scrdir="/scratch/" chk=000238535-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238535 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000027 0.000009 0.104869 0.025011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.253719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.7542812580 288 672 288 87 87 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;;;s7s11;s8s12;s9s11;s10s12;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984764 0.000000 2.327793 2.796782 0.000000 2.796525 2.327879 1.400113 0.000000 2.465785 4.508554 2.433425 3.751176 0.000000 4.506892 2.466290 3.750740 2.432863 5.939387 0.000000 3.475350 4.488805 3.190388 4.452471 1.425946 6.395065 0.000000 4.486432 3.473965 4.452144 3.190827 6.393774 1.425971 6.965936 0.000000 3.212341 5.834792 3.416716 4.713771 1.426599 7.030116 2.482543 7.409718 0.000000 5.833797 3.213088 4.714570 3.417102 7.031507 1.426530 7.411889 2.482463 8.109229 0.000000 5.174472 6.889768 5.087643 6.472902 2.843403 8.660677 2.477866 9.197820 2.471963 9.652616 0.000000 6.886405 5.175301 6.472102 5.086869 8.659564 2.843472 9.198742 2.477893 9.649592 2.472130 11.440678 0.000000 4.720492 5.805409 4.473085 5.794945 2.439847 7.788489 1.417374 8.383055 2.830733 8.757572 1.414541 10.603687 0.000000 5.803123 4.718811 5.795469 4.474378 7.787522 2.439928 8.383076 1.417351 8.755868 2.830790 10.602971 1.414622 9.800117 0.000000 4.533867 6.877268 4.633508 5.992678 2.442979 8.305298 2.839641 8.745612 1.413079 9.341149 1.417360 10.986590 2.431154 10.111889 0.000000 6.875879 4.533800 5.993834 4.634486 8.306397 2.442883 8.747423 2.839459 9.341038 1.413099 10.989172 1.417398 10.113344 2.431090 10.618195 0.000000 1.264570 3.561880 1.403033 2.441013 1.509779 4.571651 2.547020 4.930471 2.525671 5.746354 4.352920 7.213036 3.831915 6.308627 3.818207 6.950386 0.000000 3.561498 1.264519 2.441132 1.403128 4.572550 1.509826 4.931951 2.546599 5.746242 2.526049 7.214981 4.353044 6.309693 3.831680 6.950389 3.818432 3.330248 0.000000 3.778100 3.565584 3.352975 4.294607 2.581203 5.760341 1.521270 6.382049 3.888385 6.723015 3.855801 8.534449 2.538668 7.774941 4.358711 8.049578 3.000790 4.322723 0.000000 3.564901 3.772811 4.295180 3.355326 5.758440 2.580720 6.380021 1.521280 6.721953 3.887700 8.531708 3.856036 7.773272 2.538864 8.048562 4.358185 4.321939 2.999121 5.891947 0.000000 3.245076 6.404749 3.733892 4.785277 2.563514 7.086438 3.876996 7.309958 1.519554 8.172529 3.859763 9.467205 4.350142 8.548527 2.545216 9.280010 2.930891 6.014183 5.141926 6.611248 0.000000 6.406403 3.244078 4.789306 3.737266 7.091003 2.563437 7.313391 3.876781 8.176712 1.519550 9.473819 3.859906 8.551331 4.350057 9.283857 2.545274 6.017152 2.931503 6.609756 5.140651 8.393002 0.000000 6.664540 8.284227 6.573720 7.964478 4.362049 10.143610 3.867296 10.703922 3.861626 11.101170 1.518716 12.938742 2.552184 12.112055 2.553366 12.454542 5.871449 8.680876 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5.302834 6.817426 5.493118 9.175000 3.435397 9.572265 3.936585 10.202781 2.168169 11.791741 2.176537 10.905776 3.426622 11.449583 1.097159 7.868099 4.692169 8.852430 5.454869 10.154616 2.735305 13.231994 2.754703 11.358940 4.334930 12.273538 0.000000 3.542494 2.485493 2.686128 3.410624 2.826179 4.740513 2.212121 5.479409 4.230171 5.641577 4.647298 7.530830 3.421704 6.856533 4.944229 6.982527 2.736499 3.291288 1.103968 5.181114 5.284354 5.508064 5.958593 9.039348 3.689993 7.559208 6.026384 7.763391 0.000000 3.708992 3.848855 3.900597 4.680205 3.043136 5.892249 2.166535 6.296320 4.310713 6.972245 4.348223 8.541401 3.094871 7.662594 4.815637 8.214093 3.286115 4.581753 1.107656 5.607474 5.480637 7.059004 5.535256 10.007488 3.219226 8.175628 5.886671 9.082199 1.769374 0.000000 4.878210 4.121067 4.234055 5.150819 3.464829 6.485607 2.173788 7.215400 4.647369 7.308015 4.066774 9.241360 2.658229 8.578379 4.858825 8.652842 4.044091 5.054748 1.103695 6.831052 6.006209 7.015210 5.058715 10.738905 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3.238192 2.963628 1.023048 2.076598 2.566588 4.276152 3.035975 5.190427 3.516839 5.018623 4.818782 7.030611 4.170215 6.504992 4.525235 6.369880 2.110716 2.892983 3.221820 5.192140 4.054818 4.775090 6.228944 8.518708 4.865923 7.300100 5.398538 7.082929 2.564955 4.016018 3.899894 5.508235 6.102666 4.377057 3.549963 4.967075 4.547124 4.766750 4.011249 5.748092 0.000000 2.962109 3.238101 2.076494 1.023054 4.275631 2.565413 5.190022 3.036629 5.016665 3.517021 7.030188 4.817047 6.503663 4.172269 6.367525 4.526440 2.892042 2.110622 5.191705 3.226761 4.769747 4.059395 8.528081 6.207568 7.297794 4.871506 7.078557 5.402867 4.374194 5.514999 6.098848 4.016214 3.909956 2.570166 4.005352 5.742329 4.760530 4.550493 3.557205 4.972313 2.821206 0.000000 7.255734 8.367379 6.929783 8.302604 4.879920 10.393667 4.114323 11.053587 4.624276 11.270045 2.180983 13.224819 2.713548 12.467723 3.432153 12.653258 6.369375 8.898086 5.108770 10.462694 5.956772 10.892731 1.104116 14.736813 2.501593 13.066854 3.758379 13.380843 5.992997 5.629512 4.843777 10.363073 11.236478 9.515243 6.601225 5.984128 6.615870 10.511909 10.194845 11.832277 6.464213 8.958960 0.000000 6.970563 8.850471 7.208083 8.573662 4.861427 10.691912 4.365997 11.139780 4.344907 11.731073 2.175798 13.454774 3.091070 12.545018 3.070317 13.059457 6.339218 9.254598 5.513267 10.335018 5.511415 11.573708 1.107555 14.939901 3.200258 13.012418 3.167426 13.885175 6.475158 5.760176 5.514790 10.232636 10.975344 9.350080 6.384377 5.429907 5.960249 11.262511 10.908281 12.576794 6.979295 9.117873 1.780744 0.000000 7.174656 8.939207 6.999102 8.398146 4.881212 10.679146 4.624037 11.258683 4.118425 11.600589 2.181593 13.449102 3.421718 12.649817 2.726106 12.945963 6.363791 9.236857 5.944996 10.620710 5.131918 11.310909 1.104331 14.933055 3.742500 13.199255 2.524447 13.700407 6.726347 6.466261 5.966918 10.678694 11.288076 9.587854 5.841673 4.859020 5.855799 11.096746 10.516021 12.245311 6.623781 8.880316 1.788411 1.780350 0.000000 8.490698 7.135971 8.449808 7.088537 10.499298 4.884605 11.062620 4.115705 11.455762 4.624138 13.310595 2.181075 12.479095 2.714282 12.819002 3.430903 9.020721 6.371429 10.364906 5.094749 11.178866 5.952075 14.817283 1.104047 13.018974 2.498319 13.594646 3.754896 9.419486 10.219521 11.095180 5.452658 4.891751 6.062831 10.529481 12.156583 10.787404 6.481360 6.707240 5.994512 9.093744 6.735006 15.147802 15.251172 15.355085 0.000000 9.065011 7.039938 8.556781 7.170115 10.791574 4.884539 11.267290 4.623581 11.798413 4.116781 13.541898 2.180796 12.660818 3.420964 13.123368 2.723453 9.365659 6.364355 10.511782 5.929503 11.612251 5.124697 15.027167 1.104342 13.144430 3.738933 13.928438 2.518628 9.481320 10.521236 11.129315 6.292126 6.008783 6.793806 10.870355 12.588029 11.382207 5.688417 5.970321 4.871990 9.028498 6.912588 15.261122 15.566931 15.540817 1.787702 0.000000 8.552850 7.266669 8.218718 6.825603 10.436729 4.852559 11.122647 4.366674 11.278548 4.346277 13.248357 2.176685 12.521814 3.093546 12.654869 3.073320 8.958655 6.336756 10.583511 5.551033 10.874502 5.523596 14.756953 1.107625 13.136534 3.212918 13.360581 3.174853 9.587267 10.606959 11.329767 6.177113 5.415834 6.314822 10.090439 11.783044 10.590606 6.302084 6.116271 5.402234 8.793114 6.328598 15.107340 15.285589 15.184264 1.780982 1.780575 0.000000 C20H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,7,9,8,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;;;s7s11;s8s12;s9s11;s10s12;s1s3s5;s2s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6683039 0.0934979 0.0888373 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= 18528 NPrTT= 94104 LenC2= 15033 LenP2D= 46049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.90D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.58753330803 -1034.36360461503 0.223928693007 -1034.92992705426 -0.566322439228 -1035.01431722422 -0.084390169960 -1035.12348882407 -0.109171599856 -1035.13991803207 -0.016429207997 -1035.14171911906 -0.001801086994 -1035.14181334308 -0.000094224017 -1035.14182358514 -0.000010242064 -1035.14202261285 -0.000199027702 -1035.14202214572 0.000000467125 -1035.14202295047 -0.000000804750 -1035.14202302587 -0.000000075394 -1035.14202306713 -0.000000041262 -1035.14202306898 -0.000000001850 -1035.14202306922 -0.000000000246 -1035.14202306924 -0.000000000020 -1035.14202306922 0.000000000025 -1035.14202307 18 1.029915418135e+03 -6.323186839188e+03 2.301375116726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049386. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.12D+02 8.40D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.50D+02 2.25D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 3.85D-01 5.92D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 9.16D-05 8.00D-04. 87 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.22D-08 8.21D-06. 7 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.12D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.30D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.508 15.199 216.563 1.055 0.150 168.919 523.976 34.033 434.475 1.716 0.113 317.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5271.300S 2018-01-11T11:53:25.000+01:00 -18.74678 -18.74677 -14.06627 -14.06623 -10.01272 -10.01270 -9.92049 -9.92048 -9.92032 -9.92026 -9.91679 -9.91678 -9.91314 -9.91312 -9.89881 -9.89880 -9.89774 -9.89773 -9.89334 -9.89331 -9.88969 -9.88964 -9.88050 -9.88044 -0.98101 -0.95174 -0.90697 -0.79537 -0.78687 -0.77039 -0.71679 -0.71029 -0.70888 -0.70715 -0.64638 -0.63173 -0.63169 -0.62549 -0.61136 -0.61123 -0.57948 -0.56029 -0.52618 -0.52160 -0.51997 -0.51864 -0.50449 -0.47099 -0.45926 -0.43774 -0.43664 -0.40049 -0.39785 -0.38275 -0.38114 -0.37827 -0.37606 -0.36888 -0.36609 -0.36398 -0.36321 -0.35976 -0.35908 -0.35810 -0.35783 -0.35594 -0.35566 -0.34950 -0.34833 -0.34147 -0.33544 -0.31945 -0.31833 -0.30326 -0.30109 -0.29554 -0.29512 -0.29330 -0.29313 -0.25475 -0.23496 -0.22306 -0.22092 -0.21339 -0.21318 -0.20790 -0.20345 -0.05498 -0.05084 -0.03363 -0.03319 -0.02866 -0.02318 0.04846 0.06124 0.08057 0.08701 0.09243 0.09341 0.09640 0.09742 0.10796 0.10888 0.12007 0.12153 0.13257 0.13988 0.14242 0.14499 0.14895 0.15056 0.15587 0.15847 0.16003 0.16262 0.16372 0.16788 0.17139 0.17369 0.17703 0.17874 0.18022 0.18173 0.18300 0.18751 0.19851 0.20837 0.21368 0.22434 0.23376 0.24120 0.24200 0.24618 0.24926 0.25389 0.25812 0.25904 0.26213 0.26708 0.27285 0.27581 0.27940 0.28016 0.28991 0.29308 0.29478 0.29708 0.30193 0.31804 0.31855 0.32385 0.32418 0.34103 0.34341 0.35872 0.36391 0.37142 0.37449 0.37726 0.37916 0.38121 0.38608 0.39580 0.39842 0.40589 0.41338 0.41789 0.42112 0.42166 0.42703 0.43191 0.43836 0.44004 0.44214 0.44855 0.45475 0.45734 0.46012 0.46493 0.47793 0.48674 0.49086 0.49962 0.50191 0.50351 0.51998 0.52544 0.53564 0.56321 0.56955 0.58017 0.59323 0.59423 0.60747 0.61768 0.63388 0.63719 0.64603 0.64748 0.65496 0.67710 0.71470 0.71883 0.72718 0.75444 0.76036 0.77914 0.78174 0.80419 0.80555 0.81939 0.82551 0.84365 0.84733 0.86397 0.87233 0.88254 0.89429 0.90019 0.90168 0.92477 0.93152 0.94643 0.95693 0.97097 0.97776 1.01727 1.01858 1.02383 1.03561 1.05940 1.06412 1.06877 1.07688 1.09228 1.09611 1.10578 1.11097 1.11535 1.11975 1.12459 1.13226 1.14616 1.15074 1.18193 1.19249 1.19976 1.21748 1.26621 1.26791 1.27824 1.28189 1.30570 1.30675 1.33129 1.33290 1.34507 1.37563 1.39599 1.41853 1.42220 1.43717 1.71719 1.77899 22.29839 22.32619 22.52289 22.53166 22.57507 22.58502 22.60827 22.60984 22.63682 22.63882 22.64660 22.64864 22.66535 22.66623 22.70398 22.70587 22.70899 22.72372 22.81987 22.82073 31.41069 31.46670 41.55763 41.58376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.239130 -0.238919 -0.335717 -0.335739 0.022029 0.021868 0.320226 0.320649 0.352897 0.352505 0.489051 0.488962 -0.587795 -0.588501 -0.615579 -0.615239 0.101155 0.101542 -0.836377 -0.836459 -0.826703 -0.826560 -0.814827 -0.814530 0.239928 0.239592 0.239913 0.239747 0.278623 0.246842 0.221499 0.246963 0.221480 0.278493 0.222800 0.226011 0.264215 0.264468 0.222734 0.225953 0.343281 0.343059 0.225228 0.237898 0.224525 0.226772 0.226100 0.235068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.239130 -0.238919 0.007564 0.007320 0.022029 0.021868 0.320226 0.320649 0.352897 0.352505 0.489051 0.488962 -0.347867 -0.348909 -0.375666 -0.375493 0.101155 0.101542 -0.089414 -0.089523 -0.113678 -0.113405 -0.127175 -0.126590 0.00000 8.30966528e-03 -3.24492096e-02 -1.24771755e+00 3.48508104e+02 1.51990300e+01 2.16563031e+02 1.05492985e+00 1.49929981e-01 1.68919452e+02 -5.3073 -3.2345 -0.0009 -0.0006 0.0009 5.1187 18.1577 19.6936 26.8363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8191 19.2930 26.7627 28.2211 37.4725 42.8776 43.8634 65.8032 71.7693 115.1701 115.5248 122.6219 128.8297 138.5053 145.0960 164.3134 181.4844 184.7731 216.8420 221.7752 223.0290 251.5631 268.2310 270.8879 276.0389 309.3921 327.1946 328.2076 376.8449 419.0747 446.0370 476.8282 479.4379 489.2694 510.2827 511.7150 528.6167 528.9532 555.3535 561.4802 561.9417 569.6928 593.4977 599.8253 609.9446 713.0973 724.4146 757.5922 762.6301 849.0496 858.3091 866.1788 866.8463 897.9004 898.3814 936.6068 937.0659 952.3522 953.1538 1012.1352 1016.6403 1017.0578 1021.3532 1021.3963 1039.8576 1042.8662 1043.6576 1045.1252 1046.5871 1047.1965 1049.7396 1051.3208 1061.2596 1154.4030 1172.0545 1206.4667 1240.3346 1254.1383 1255.5126 1276.6478 1314.8046 1315.4676 1359.4922 1359.5941 1396.5540 1397.0148 1400.4537 1400.5718 1409.7453 1409.8247 1414.0684 1415.1370 1425.4246 1440.8602 1441.5592 1445.8111 1467.8782 1468.2568 1472.7173 1473.0712 1473.7656 1474.4428 1480.2582 1481.2512 1487.7550 1488.9271 1494.9732 1496.1831 1578.7700 1580.4193 1599.3656 1617.7252 1617.9040 1619.8109 2975.0943 2975.5768 2976.2964 2976.5493 2980.9355 2980.9760 3056.5694 3056.6738 3056.7779 3056.9753 3060.6481 3060.7158 3085.4481 3085.6445 3087.5928 3087.8559 3089.9515 3090.0310 3116.3640 3116.5616 3120.5022 3120.7377 3523.8469 3531.0326 1.5996 1.6160 4.2432 4.2918 1.0372 5.9179 5.7218 5.1363 3.9938 1.0757 1.0603 1.1743 1.1217 3.5143 4.2769 2.9433 3.3466 3.0159 4.2124 2.9324 3.1834 4.3620 2.7381 2.5147 2.9812 5.0718 3.6354 4.1885 5.8913 4.9180 3.0217 1.2846 2.9392 3.4607 4.0701 3.8590 3.7661 3.8021 3.0972 3.6058 1.9797 2.7203 3.2129 3.3504 4.4403 6.1026 4.5600 4.6636 4.4454 6.1157 5.4977 1.3108 1.3473 1.3103 1.3093 2.4496 2.4447 3.4251 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