Gaussian 09 GINC-KIMIK2019 CBGUSER 000264404 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:22,21,19,20,10,11,12,13,7,9,17,18,14,15,3,16,5,8,2,4,6,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s6;s4;s7;s9s10;s5;s5;s8;s8;;s14s16;s15s16;s12;s13;s19s20;s16;s3;s3;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24559.inp" -scrdir="/scratch/" chk=000264404.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 000264404 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 6 3 4 7 5 23 24 6 9 12 13 8 10 25 14 15 11 26 11 27 28 19 29 20 30 17 31 18 32 17 18 22 33 34 21 35 21 36 37 38 39 40 1.2159 1.5051 1.4068 1.4054 1.5063 1.1186 1.1106 1.4986 1.4028 1.4034 1.4028 1.4907 1.3953 1.0886 1.4027 1.4045 1.3951 1.0913 1.3998 1.0898 1.0879 1.3971 1.0877 1.3973 1.0914 1.3946 1.0926 1.394 1.0934 1.4055 1.4054 1.493 1.088 1.088 1.3987 1.0885 1.3985 1.089 1.0874 1.0985 1.0985 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 23 2 2 6 3 3 12 1 1 4 2 2 10 6 6 14 4 4 11 7 7 11 9 9 10 5 5 19 5 5 20 8 8 17 8 8 18 17 17 18 14 14 16 15 15 16 12 12 21 13 13 21 19 19 20 16 16 16 38 38 39 2 2 2 3 3 3 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 20 20 20 21 21 21 22 22 22 22 22 22 4 7 7 5 23 24 23 24 24 6 9 9 12 13 13 4 8 8 10 25 25 14 15 15 11 26 26 11 27 27 10 28 28 19 29 29 20 30 30 17 31 31 18 32 32 18 22 22 16 33 33 16 34 34 21 35 35 21 36 36 20 37 37 38 39 40 39 40 40 121.2364 119.6343 119.1289 111.2883 109.3656 111.0538 110.7892 109.8979 104.2313 121.1665 120.0715 118.7447 120.1277 120.1519 119.7203 121.6211 121.4014 116.9735 120.4719 119.7588 119.7687 121.564 118.802 119.6104 120.3722 119.6678 119.9598 120.2524 119.8792 119.8684 119.6975 120.1502 120.1523 120.0066 119.9841 120.0088 119.9919 120.0268 119.9811 120.1717 119.9478 119.8779 120.3108 119.2457 120.4432 119.5519 120.1805 120.2615 120.2474 119.7604 119.9917 120.0976 119.8326 120.0685 120.2299 119.8317 119.9384 120.2573 119.7347 120.008 119.7937 120.1001 120.1061 112.5128 112.4235 110.5766 106.9591 107.014 107.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 23 23 24 24 2 2 9 9 2 2 6 6 3 3 13 13 3 3 12 12 1 1 4 4 2 2 25 25 6 6 15 15 6 6 14 14 4 4 26 26 7 7 27 27 5 5 29 29 5 5 30 30 8 8 31 31 8 8 32 32 18 18 22 22 17 17 22 22 17 17 17 18 18 18 12 12 35 35 13 13 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 21 5 23 24 5 23 24 6 9 6 9 10 25 10 25 12 13 12 13 12 13 1 8 1 8 11 26 11 26 19 29 19 29 20 30 20 30 14 15 14 15 11 27 11 27 17 31 17 31 18 32 18 32 10 28 10 28 9 28 9 28 21 35 21 35 21 36 21 36 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 34 38 39 40 38 39 40 20 37 20 37 19 37 19 37 78.7948 -43.9379 -158.4269 -101.0019 136.2654 21.7763 1.044 179.5079 -179.1583 -0.6944 -179.3723 0.3463 0.8266 -179.4547 74.012 -106.1235 -164.0777 15.7868 -49.4281 130.4364 52.7435 -127.9665 -125.7403 53.5496 0.0661 -179.7392 178.567 -1.2383 179.6598 -0.5923 -0.2053 179.5426 -179.6617 0.5101 0.2033 -179.6248 -151.7826 26.4413 28.9258 -152.8503 -0.3286 179.6008 179.9528 -0.1179 178.9689 -0.447 0.7591 -178.6569 -179.4579 0.3337 -1.1985 178.5931 0.4394 -179.5722 -179.7558 0.2326 -0.3093 179.7022 179.7613 -0.2271 0.0623 -179.9176 -179.6855 0.3345 -0.0584 180.0 179.7698 -0.1718 0.1012 -179.6446 179.5176 -0.2282 0.7739 -179.6276 -179.0152 0.5833 -0.5286 179.2166 -179.6376 0.1076 0.0909 -179.5067 179.1991 -0.3984 -152.4944 -31.6565 87.9066 28.4029 149.2409 -91.196 0.0832 -179.9036 -179.9369 0.0763 -0.0852 179.9016 179.8563 -0.1569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12754 LenP2D= 40968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.40D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00219 0.00569 0.00691 0.01406 0.01505 0.01538 0.01684 0.01694 0.01854 0.01910 0.01980 0.02018 0.02073 0.02079 0.02087 0.02090 0.02092 0.02099 0.02101 0.02107 0.02107 0.02113 0.02116 0.02118 0.02123 0.02132 0.02156 0.02162 0.02236 0.02338 0.02775 0.04596 0.05384 0.06152 0.06699 0.07224 0.10124 0.13354 0.15334 0.15728 0.15898 0.15906 0.15969 0.15987 0.15999 0.16000 0.16000 0.16000 0.16004 0.16007 0.16019 0.16032 0.16069 0.16105 0.20339 0.21962 0.21992 0.22012 0.22028 0.22548 0.22701 0.22885 0.23591 0.23852 0.23989 0.24263 0.24642 0.24998 0.25284 0.26684 0.31557 0.31795 0.31838 0.32455 0.32538 0.33327 0.33468 0.33721 0.33890 0.34207 0.34432 0.34525 0.34654 0.34850 0.34931 0.34949 0.34996 0.35009 0.35034 0.35065 0.35075 0.35104 0.35304 0.36699 0.41308 0.41442 0.41591 0.41624 0.41995 0.43376 0.43604 0.44677 0.44909 0.45364 0.45551 0.45730 0.45832 0.46095 0.46278 0.46385 0.47950 0.50739 0.78158 RFO step: Lambda=-8.00523853D-09. 1 2 3 0.00155745 0.00000424 0.00000000 0.00000408 0.00000001 0.00000001 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 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 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 2.40526 2.88936 2.70502 2.67525 2.89558 2.08333 2.09178 2.85346 2.68503 2.68310 2.67885 2.83448 2.67200 2.07271 2.68312 2.68750 2.66704 2.06995 2.66753 2.07080 2.06981 2.66865 2.07354 2.67238 2.07121 2.66686 2.06911 2.65498 2.06959 2.67981 2.68994 2.86753 2.07192 2.07302 2.67445 2.07174 2.67067 2.07124 2.07114 2.09075 2.08463 2.09048 2.13596 2.08292 2.06372 1.98148 1.90902 1.88453 1.90490 1.90367 1.87742 2.12717 2.08810 2.06358 2.10471 2.10795 2.07043 2.10049 2.09483 2.08728 2.12635 2.07143 2.08538 2.14068 2.06921 2.07193 2.11578 2.07919 2.08783 2.08959 2.09403 2.09956 2.08271 2.09659 2.10387 2.10849 2.08395 2.09075 2.10659 2.08030 2.09617 2.10094 2.09106 2.09075 2.10500 2.06218 2.11599 2.06241 2.11606 2.10470 2.11404 2.08654 2.08259 2.11186 2.08991 2.08141 2.09654 2.09287 2.09377 2.09858 2.08966 2.09494 2.08572 2.09840 2.09907 1.94015 1.94841 1.94024 1.88252 1.86641 1.88272 1.17709 -0.95502 -2.99316 -1.92724 2.22383 0.18569 0.13567 -3.10769 -3.04279 -0.00296 3.11878 -0.02971 0.01291 -3.13559 1.05350 -2.10308 -3.09528 0.03133 -1.04865 2.07795 0.72400 -2.45440 -2.31720 0.78758 -0.00943 -3.12115 3.03409 -0.07763 3.11927 -0.02466 -0.00765 3.13160 -3.12111 0.03772 0.00579 -3.11857 -2.74961 0.33513 0.42868 -2.76977 -0.01047 3.12992 3.13808 -0.00471 3.09141 -0.01835 0.00676 -3.10300 -3.10606 0.03156 -0.01904 3.11858 0.01201 -3.12561 3.12359 -0.01404 -0.00214 3.13547 3.14066 -0.00492 0.00399 -3.13631 -3.13525 0.00764 -0.00027 -3.13847 3.12394 -0.01427 0.00933 -3.12567 3.11910 -0.01590 0.01548 -3.12933 -3.12202 0.01636 -0.01301 3.12201 3.13348 -0.01468 0.00064 -3.13775 3.13737 -0.00102 -2.09128 0.01163 2.11486 1.05533 -3.12495 -1.02172 0.00166 3.14122 -3.14123 -0.00168 -0.00351 3.14013 3.13469 -0.00486 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00006 0.00002 0.00004 -0.00010 -0.00003 0.00024 0.00023 0.00027 0.00017 0.00016 0.00020 -0.00013 -0.00001 -0.00006 0.00006 0.00003 0.00004 -0.00004 -0.00002 0.00021 0.00017 0.00022 0.00019 0.00018 0.00014 0.00044 0.00041 0.00032 0.00030 -0.00002 -0.00005 0.00010 0.00007 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00033 -0.00015 -0.00030 -0.00012 -0.00002 0.00004 -0.00004 0.00002 0.00009 0.00015 -0.00010 -0.00004 -0.00001 -0.00010 0.00017 0.00007 -0.00004 -0.00001 -0.00001 0.00002 0.00006 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00010 -0.00004 -0.00010 -0.00006 0.00000 0.00004 0.00011 0.00005 0.00019 0.00013 -0.00004 -0.00008 -0.00012 -0.00016 -0.00215 -0.00206 -0.00212 -0.00207 -0.00198 -0.00204 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00008 -0.00007 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00003 -0.00008 -0.00002 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00003 0.00000 -0.00004 0.00000 -0.00007 0.00007 0.00001 0.00004 -0.00005 -0.00001 -0.00005 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00006 -0.00006 0.00010 -0.00007 -0.00008 0.00004 0.00005 0.00012 -0.00007 -0.00007 0.00000 -0.00025 -0.00008 -0.00014 0.00003 0.00008 0.00009 -0.00003 -0.00002 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00008 0.00059 0.00059 0.00042 0.00042 0.00000 -0.00003 0.00016 0.00013 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00007 -0.00001 0.00003 -0.00052 -0.00031 -0.00052 -0.00031 0.00000 0.00004 -0.00002 0.00003 0.00016 0.00014 -0.00005 -0.00007 -0.00006 -0.00007 0.00014 0.00013 -0.00004 -0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00011 -0.00005 -0.00009 -0.00004 -0.00007 -0.00005 -0.00006 -0.00004 0.00018 0.00012 0.00056 0.00050 -0.00009 -0.00011 -0.00046 -0.00048 -0.00599 -0.00579 -0.00597 -0.00561 -0.00540 -0.00558 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 2.40526 2.88937 2.70501 2.67527 2.89559 2.08334 2.09178 2.85341 2.68503 2.68308 2.67887 2.83446 2.67199 2.07271 2.68315 2.68748 2.66703 2.06995 2.66754 2.07080 2.06981 2.66867 2.07353 2.67237 2.07120 2.66682 2.06911 2.65501 2.06959 2.67989 2.68988 2.86755 2.07190 2.07302 2.67443 2.07174 2.67068 2.07124 2.07114 2.09074 2.08460 2.09053 2.13596 2.08292 2.06373 1.98149 1.90902 1.88457 1.90489 1.90370 1.87734 2.12715 2.08809 2.06362 2.10475 2.10791 2.07043 2.10047 2.09487 2.08726 2.12634 2.07143 2.08539 2.14066 2.06926 2.07191 2.11579 2.07919 2.08783 2.08960 2.09404 2.09955 2.08271 2.09660 2.10386 2.10848 2.08397 2.09073 2.10659 2.08029 2.09617 2.10094 2.09101 2.09079 2.10503 2.06219 2.11596 2.06240 2.11599 2.10478 2.11404 2.08658 2.08254 2.11185 2.08987 2.08146 2.09655 2.09286 2.09378 2.09858 2.08966 2.09494 2.08571 2.09840 2.09907 1.94032 1.94836 1.94017 1.88262 1.86634 1.88264 1.17714 -0.95498 -2.99304 -1.92731 2.22376 0.18569 0.13542 -3.10777 -3.04293 -0.00293 3.11886 -0.02962 0.01287 -3.13561 1.05354 -2.10308 -3.09524 0.03132 -1.04869 2.07787 0.72459 -2.45382 -2.31678 0.78800 -0.00943 -3.12117 3.03425 -0.07749 3.11925 -0.02466 -0.00763 3.13164 -3.12107 0.03778 0.00578 -3.11855 -2.75013 0.33482 0.42816 -2.77008 -0.01048 3.12996 3.13806 -0.00469 3.09158 -0.01820 0.00671 -3.10307 -3.10612 0.03149 -0.01890 3.11871 0.01198 -3.12564 3.12358 -0.01404 -0.00210 3.13550 3.14065 -0.00493 0.00397 -3.13630 -3.13529 0.00762 -0.00027 -3.13846 3.12390 -0.01429 0.00922 -3.12573 3.11901 -0.01594 0.01541 -3.12938 -3.12208 0.01632 -0.01283 3.12213 3.13404 -0.01419 0.00055 -3.13786 3.13690 -0.00151 -2.09727 0.00584 2.10889 1.04972 -3.13035 -1.02730 0.00167 3.14121 -3.14125 -0.00170 -0.00350 3.14014 3.13468 -0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.012228 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.322818e-08 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 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 6 3 4 7 5 23 24 6 9 12 13 8 10 25 14 15 11 26 11 27 28 19 29 20 30 17 31 18 32 17 18 22 33 34 21 35 21 36 37 38 39 40 1.2728 1.529 1.4314 1.4157 1.5323 1.1024 1.1069 1.51 1.4209 1.4198 1.4176 1.4999 1.414 1.0968 1.4198 1.4222 1.4113 1.0954 1.4116 1.0958 1.0953 1.4122 1.0973 1.4142 1.096 1.4112 1.0949 1.405 1.0952 1.4181 1.4235 1.5174 1.0964 1.097 1.4153 1.0963 1.4133 1.0961 1.096 1.1064 1.1031 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 5 5 23 2 2 6 3 3 12 1 1 4 2 2 10 6 6 14 4 4 11 7 7 11 9 9 10 5 5 19 5 5 20 8 8 17 8 8 18 17 17 18 14 14 16 15 15 16 12 12 21 13 13 21 19 19 20 16 16 16 38 38 39 2 2 2 3 3 3 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 20 20 20 21 21 21 22 22 22 22 22 22 4 7 7 5 23 24 23 24 24 6 9 9 12 13 13 4 8 8 10 25 25 14 15 15 11 26 26 11 27 27 10 28 28 19 29 29 20 30 30 17 31 31 18 32 32 18 22 22 16 33 33 16 34 34 21 35 35 21 36 36 20 37 37 38 39 40 39 40 40 122.3815 119.3428 118.2424 113.5305 109.3789 107.9758 109.1426 109.0721 107.5683 121.8779 119.6391 118.2344 120.5912 120.7764 118.6269 120.3494 120.0248 119.5921 121.8311 118.6842 119.4836 122.6518 118.5572 118.7129 121.2253 119.1289 119.6239 119.725 119.9793 120.2957 119.3307 120.126 120.5429 120.8074 119.4016 119.7909 120.6987 119.1923 120.1016 120.3751 119.809 119.7909 120.6077 118.1544 121.2375 118.1673 121.2414 120.5907 121.1254 119.55 119.3235 121.0006 119.7432 119.2559 120.1228 119.9127 119.9644 120.2399 119.7287 120.0311 119.5029 120.2294 120.2677 111.1622 111.6358 111.1674 107.8606 106.9376 107.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 23 23 24 24 2 2 9 9 2 2 6 6 3 3 13 13 3 3 12 12 1 1 4 4 2 2 25 25 6 6 15 15 6 6 14 14 4 4 26 26 7 7 27 27 5 5 29 29 5 5 30 30 8 8 31 31 8 8 32 32 18 18 22 22 17 17 22 22 17 17 17 18 18 18 12 12 35 35 13 13 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 5 23 24 5 23 24 6 9 6 9 10 25 10 25 12 13 12 13 12 13 1 8 1 8 11 26 11 26 19 29 19 29 20 30 20 30 14 15 14 15 11 27 11 27 17 31 17 31 18 32 18 32 10 28 10 28 9 28 9 28 21 35 21 35 21 36 21 36 16 33 16 33 16 34 16 34 14 33 14 33 15 34 15 34 38 39 40 38 39 40 20 37 20 37 19 37 19 67.4426 -54.7188 -171.4955 -110.4227 127.4159 10.6392 7.7732 -178.0573 -174.3391 -0.1696 178.6931 -1.7025 0.7394 -179.6561 60.3611 -120.4975 -177.3465 1.7948 -60.0834 119.0579 41.4823 -140.6269 -132.7659 45.1248 -0.5402 -178.8285 173.8408 -4.4476 178.7212 -1.4132 -0.4384 179.4273 -178.8262 2.161 0.3317 -178.6811 -157.541 19.2014 24.5613 -158.6962 -0.6001 179.3312 179.7986 -0.2701 177.125 -1.0513 0.3873 -177.7889 -177.9641 1.8085 -1.0912 178.6814 0.6883 -179.0843 178.9683 -0.8042 -0.1226 179.649 179.9463 -0.2821 0.2284 -179.6972 -179.6367 0.4377 -0.0154 -179.8212 178.9884 -0.8174 0.5347 -179.0879 178.7113 -0.9113 0.8872 -179.2972 -178.8783 0.9373 -0.7453 178.8781 179.5352 -0.8413 0.0365 -179.78 179.7578 -0.0587 -119.8216 0.6665 121.1726 60.4658 -179.0462 -58.5401 0.0952 179.9784 -179.9792 -0.096 -0.2008 179.916 179.6044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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10.256664 10.573322 6.250265 10.375409 8.424821 9.593414 8.335179 5.404437 4.985496 3.532473 2.818916 9.596080 8.337655 8.991304 0.000000 7.208137 8.302112 8.854612 7.112976 8.238769 6.380576 9.190661 4.898552 6.972241 9.087991 8.035701 8.317838 7.947132 4.075085 4.641281 2.180343 2.666254 3.475700 8.131931 7.748832 7.846741 1.103139 8.984265 9.897185 10.136986 6.244523 9.969525 8.199267 8.771205 8.125067 4.753930 5.616161 2.408805 3.825528 8.462531 7.790910 7.968263 1.785957 0.000000 6.893989 8.554765 8.860977 7.395423 8.194780 6.348711 9.641474 4.888909 7.532660 9.750128 8.767361 8.491389 7.615506 4.511015 4.197967 2.176844 3.296085 2.867512 8.261946 7.354476 7.697618 1.106236 8.805260 9.942410 10.554966 6.851440 10.727152 9.086943 9.127747 7.619030 5.408900 4.964093 3.538187 2.796439 8.751424 7.161881 7.781967 1.777909 1.785971 0.000000 0.3433838 0.2255356 0.1678411 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12648 LenP2D= 40356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.74D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.704387810356 -884.830717218547 -0.126329408191 -884.960731957943 -0.130014739396 -883.746294410193 1.214437547750 -884.903965726455 -1.157671316262 -885.054597599265 -0.150631872810 -885.057768495956 -0.003170896691 -885.058482611404 -0.000714115447 -885.058557145586 -0.000074534182 -885.058561416453 -0.000004270867 -885.058383469424 0.000177947029 -885.058383684358 -0.000000214935 -885.058383928568 -0.000000244209 -885.058384218877 -0.000000290309 -885.058384249014 -0.000000030137 -885.058384250316 -0.000000001301 -885.058384250559 -0.000000000244 -885.058384250543 0.000000000016 -885.058384251 18 8.815036073128e+02 -5.377251985937e+03 1.950865954466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85097534e-01 -9.10032170e-02 -1.30364796e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001802810 -0.000056595 0.078595316 -0.011024075 0.004134879 0.006742279 -0.005427766 -0.001091807 0.023777450 0.004592422 -0.000096065 0.000070569 -0.004072662 -0.002390803 0.006903779 0.003091130 -0.002955349 -0.067073630 -0.000341584 0.003251637 0.001665639 -0.006254269 -0.001718356 0.004378819 0.006328483 -0.006494566 -0.002858756 -0.009556949 -0.000321986 -0.008513167 -0.004127737 -0.006963511 -0.006543151 -0.002428690 0.000647171 -0.002384725 0.003266953 -0.004006504 0.005169283 -0.007861790 0.005224492 -0.007630816 0.001257138 -0.003646545 0.011064739 0.005385273 -0.002398684 -0.004893205 -0.000053431 0.002112936 -0.002553950 0.000733356 -0.001433124 0.003773238 -0.003311863 0.006902311 -0.007861941 0.010453518 0.000042158 0.002900832 0.007800796 0.005651245 -0.002755809 0.010999398 -0.002441556 -0.005952405 -0.000127880 0.004441893 -0.008951691 0.000096851 -0.001633507 -0.005866948 -0.002681253 0.004070932 0.001799570 0.002120860 -0.002138686 -0.000451468 -0.003542662 0.000290152 -0.002534799 -0.001361507 -0.003716090 -0.003293433 -0.005751612 0.000344084 -0.001723907 -0.000272029 -0.001034108 0.002528732 -0.001529024 0.000664074 -0.000415597 -0.001788055 -0.000072732 0.001282006 0.001650356 0.001570131 -0.005015221 0.004277698 -0.003365072 0.001436973 -0.000996773 0.003928071 -0.003582436 0.004568743 -0.000116661 0.001677848 0.004110007 0.003768952 -0.001894302 0.001234805 -0.002915211 0.002578043 -0.001197688 0.001027712 -0.003848753 0.003544324 0.002934689 0.000254993 0.078595316 0.010574685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.071923494787 -885.071937267693 -0.000013772906 -885.071936911172 0.000000356521 -885.071937331698 -0.000000420526 -885.071937339228 -0.000000007531 -885.071937342527 -0.000000003299 -885.071937342629 -0.000000000102 -885.071937342628 0.000000000001 -885.071937342636 -0.000000000008 -885.071937343 9 8.803850076423e+02 -5.311574957078e+03 1.918784543374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748072 -9.985803 -9.928354 -9.924255 -9.919113 -9.917266 -9.915115 -9.914937 -9.914268 -9.911960 -9.911074 -9.910940 -9.910200 -9.909384 -9.908416 -9.900073 -9.899393 -9.898193 -9.897559 -9.896386 -9.896261 -9.893438 -0.941721 -0.789868 -0.785501 -0.768065 -0.717609 -0.713432 -0.691098 -0.680231 -0.671293 -0.664819 -0.637812 -0.612865 -0.577235 -0.553910 -0.549139 -0.538520 -0.534133 -0.516430 -0.497665 -0.468575 -0.450577 -0.435765 -0.423741 -0.423092 -0.411306 -0.402507 -0.396147 -0.392687 -0.384443 -0.380151 -0.378319 -0.369918 -0.368828 -0.364919 -0.358475 -0.350787 -0.341001 -0.336267 -0.325927 -0.319627 -0.316606 -0.311555 -0.307420 -0.300411 -0.297932 -0.291132 -0.285895 -0.235021 -0.232210 -0.226412 -0.224935 -0.216709 -0.209351 -0.198253 -0.097361 -0.051822 -0.045023 -0.039202 -0.031038 -0.024111 0.003836 0.081964 0.087622 0.093452 0.094861 0.102186 0.103730 0.108847 0.122172 0.126142 0.131277 0.134719 0.138673 0.143515 0.144182 0.146910 0.150026 0.155614 0.158796 0.163386 0.166059 0.171036 0.174570 0.183736 0.189372 0.192661 0.202788 0.209385 0.216762 0.224122 0.230803 0.238795 0.242109 0.245709 0.251479 0.252043 0.259741 0.269349 0.277150 0.279138 0.284827 0.291631 0.301886 0.308426 0.322488 0.324579 0.327664 0.331788 0.333373 0.339630 0.347837 0.348811 0.355044 0.356763 0.364754 0.366386 0.371091 0.372009 0.372641 0.379364 0.382433 0.388281 0.389864 0.396202 0.398944 0.408196 0.409381 0.412498 0.416022 0.419292 0.423310 0.425401 0.437845 0.441724 0.445608 0.456510 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85914 0.97193 0.88721 1.32821 0.98648 1.05013 0.44266 0.36466 0.21677 1.17444 0.81381 0.75706 0.42470 0.88482 0.85396 0.82342 -0.12426 -0.03865 0.02976 1.17419 0.81409 0.71548 0.76411 0.91076 0.87724 0.91453 0.21904 0.14760 0.22100 1.17434 0.81374 0.74803 0.50182 0.88105 0.87478 0.85127 -0.00991 -0.05000 0.05750 1.17443 0.81399 0.75665 0.39146 0.87683 0.82041 0.87191 -0.12283 0.06454 -0.14650 1.17460 0.81363 0.78521 0.42414 0.92030 0.69010 0.86032 0.07487 0.19961 0.05370 1.17439 0.81401 0.75208 0.56123 0.89702 0.87748 0.84025 0.14633 0.19504 0.17249 1.17435 0.81387 0.75126 0.46256 0.88833 0.81196 0.90867 -0.06252 0.14680 -0.20655 1.17440 0.81395 0.75407 0.56018 0.90823 0.87738 0.82257 0.11555 0.19051 0.15299 1.17443 0.81412 0.75649 0.53721 0.90738 0.85756 0.83460 0.14826 0.05311 0.15324 1.17440 0.81414 0.75323 0.53760 0.88780 0.87485 0.84754 0.02561 0.13909 0.20160 1.17438 0.81402 0.75043 0.56069 0.90076 0.83441 0.87815 0.19609 0.13626 0.15074 1.17440 0.81404 0.75378 0.55858 0.88173 0.84207 0.88581 0.09731 0.17741 0.24123 1.17440 0.81393 0.75515 0.56582 0.91634 0.77994 0.90768 0.12625 0.22051 0.07890 1.17440 0.81398 0.75397 0.56543 0.89019 0.76842 0.94586 0.06705 0.19866 0.19996 1.17446 0.81401 0.76160 0.40032 0.88331 0.76768 0.90570 -0.07416 0.12612 -0.19326 1.17439 0.81403 0.75106 0.55267 0.89340 0.79546 0.92429 0.09249 0.21845 0.20802 1.17438 0.81403 0.74945 0.56656 0.90995 0.79908 0.90641 0.16250 0.23770 0.03486 1.17442 0.81414 0.75513 0.52137 0.88309 0.83692 0.88346 0.01343 0.17174 0.17284 1.17442 0.81414 0.75540 0.52226 0.90117 0.82844 0.87327 0.16376 0.11181 0.08029 1.17442 0.81417 0.75450 0.53531 0.89396 0.84038 0.86849 0.11042 0.19000 0.06731 1.17419 0.81432 0.72343 0.73274 0.88722 0.92475 0.92117 0.16877 0.22627 0.23345 0.50700 0.22422 0.51255 0.26670 0.51636 0.24625 0.51541 0.22023 0.51582 0.25418 0.51556 0.25164 0.51662 0.25135 0.51454 0.23075 0.51433 0.22241 0.51112 0.21752 0.51608 0.24985 0.51547 0.25185 0.51658 0.26226 0.51635 0.25944 0.51630 0.25869 0.50687 0.25898 0.51112 0.26198 0.50686 0.25794 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239739 0.400952 -0.758053 0.157393 0.499101 0.003533 -0.430304 0.311279 -0.369817 -0.236393 -0.255876 -0.395932 -0.426378 -0.338930 -0.377911 0.434205 -0.424276 -0.354924 -0.226534 -0.224963 -0.248956 -0.806305 0.268779 0.220753 0.237384 0.264359 0.229997 0.232795 0.232038 0.254710 0.263263 0.271359 0.234069 0.232678 0.221166 0.224215 0.225011 0.234147 0.226905 0.235201 0.00000 4.19662899e-01 -2.76223916e-01 -1.31174571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0667 -0.7021 -3.3341 3.5703 -107.1508 -125.5977 -126.8067 -5.6268 2.5470 2.0787 12.7009 -5.7460 -6.9550 -5.6268 2.5470 2.0787 -8.0192 -58.7596 -18.1228 16.8153 -30.8223 -22.9089 2.4710 -17.0062 -23.0456 -3.1796 -4143.0765 -3762.0597 -1285.9761 298.3412 184.0541 547.0360 -497.1740 134.4030 -363.6047 -1260.2750 -904.0525 -818.6794 -65.4937 91.3756 160.9782 0 -885.0719373 3.449E-9 9.859E-6 9.4428348,-4.2719805,-5.1708543,-4.1833596,1.8936505,1.5454922 C01 [X(C21H18O1)] 0.4196629 -0.2762239 -1.3117457 @ -0.000002634 0.000000026 0.000004217 0.000016887 0.000000046 -0.000006187 -0.000004123 0.000002583 -0.000002653 0.000019916 -0.000012930 0.000022977 -0.000004671 0.000004179 -0.000019727 -0.000005814 0.000011477 -0.000015108 -0.000008459 -0.000001216 0.000001722 -0.000001575 0.000007953 0.000026051 -0.000010036 -0.000000538 0.000002552 -0.000002543 -0.000003226 0.000009526 0.000005704 -0.000008440 0.000004522 -0.000010489 -0.000011837 0.000002767 0.000008841 0.000006953 0.000003565 0.000015362 -0.000008449 -0.000016709 -0.000010677 0.000005241 -0.000007321 0.000011456 -0.000016263 0.000037992 -0.000032071 0.000012580 -0.000015489 0.000016909 0.000006016 -0.000026252 0.000008486 0.000003338 -0.000005265 -0.000004110 -0.000001020 -0.000002148 -0.000006605 0.000005325 -0.000015953 -0.000001740 0.000022899 -0.000012907 -0.000001540 0.000005164 0.000004698 0.000000654 -0.000000325 0.000007163 0.000000791 -0.000005001 0.000001660 0.000001322 -0.000004271 0.000007337 -0.000000562 -0.000007189 0.000005469 -0.000000204 -0.000005251 0.000007875 -0.000000311 -0.000000458 -0.000003073 0.000001218 0.000005696 -0.000006852 -0.000005294 0.000000725 0.000005611 0.000005748 0.000005006 0.000002724 0.000002044 -0.000007111 0.000006765 0.000000269 0.000006804 0.000007494 -0.000005442 -0.000003185 -0.000007946 -0.000000456 0.000005894 -0.000008897 -0.000004217 0.000000084 -0.000010634 0.000011545 -0.000008057 0.000002060 -0.000007463 -0.000007008 0.000009743 0.000003885 -0.000006213 -0.000001364 268.22409999999985 AuxInfo=1/0/N:22,21,19,20,10,11,12,13,7,9,17,18,14,15,3,16,5,8,2,4,6,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s6;s4;s7;s9s10;s5;s5;s8;s8;;s14s16;s15s16;s12;s13;s19s20;s16;s3;s3;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264404 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:22,21,19,20,10,11,12,13,7,9,17,18,14,15,3,16,5,8,2,4,6,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s6;s4;s7;s9s10;s5;s5;s8;s8;;s14s16;s15s16;s12;s13;s19s20;s16;s3;s3;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25674.inp" -scrdir="/scratch/" chk=000264404-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 000264404 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000046 0.134463 0.027404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.121814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.3334477777 256 600 256 76 76 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 40 40 40 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 0 268.22409999999985 AuxInfo=1/0/N:22,21,19,20,10,11,12,13,7,9,17,18,14,15,3,16,5,8,2,4,6,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s6;s4;s7;s9s10;s5;s5;s8;s8;;s14s16;s15s16;s12;s13;s19s20;s16;s3;s3;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024263 0.000000 3.001664 1.528985 0.000000 2.417087 1.431434 2.594431 0.000000 3.458904 2.560536 1.532276 3.253402 0.000000 1.272811 2.571389 3.052732 1.509989 3.372438 0.000000 4.369592 1.415684 2.542315 2.443567 3.569398 3.845151 0.000000 2.404258 3.830121 4.345553 2.601309 4.265252 1.499943 4.995733 0.000000 3.552868 2.465657 3.885827 1.420854 4.544568 2.515720 2.804033 3.083405 0.000000 5.087255 2.472838 3.859154 2.839462 4.783983 4.344542 1.413960 5.267662 2.436444 0.000000 4.758421 2.860657 4.388726 2.467753 5.186078 3.825923 2.443605 4.471332 1.411335 1.411595 0.000000 4.671478 3.158186 2.564788 3.889559 1.419834 4.290568 3.756467 4.943620 4.924789 4.832803 5.337535 0.000000 3.351848 3.661605 2.565215 4.002185 1.417584 3.554694 4.854614 4.206441 5.354400 6.022422 6.234356 2.440100 0.000000 3.674947 4.231791 4.914150 3.060716 4.604860 2.562003 5.174423 1.419845 3.178449 5.253615 4.385353 4.879095 4.715562 0.000000 2.847535 5.056713 5.381901 3.859906 5.267747 2.512338 6.286202 1.422165 4.314741 6.576566 5.723081 6.080783 4.879106 2.445137 0.000000 5.087978 6.544473 7.036130 5.306697 6.587229 4.360842 7.583075 2.862274 5.366419 7.629243 6.616846 6.952500 6.257289 2.464054 2.461749 0.000000 4.835309 5.637836 6.262506 4.462285 5.795829 3.848146 6.544602 2.456417 4.430572 6.530549 5.567262 5.963363 5.723654 1.411241 2.816858 1.418095 0.000000 4.240056 6.275251 6.633962 5.037382 6.336515 3.811877 7.447317 2.455834 5.294891 7.625427 6.660797 6.981473 5.864297 2.819957 1.404956 1.423456 2.437820 0.000000 5.557973 4.486783 3.866925 5.002691 2.462521 5.165104 5.112968 5.499561 5.980776 6.084432 6.472962 1.412187 2.822450 5.249424 6.506936 7.019205 6.074638 7.192479 0.000000 4.503936 4.855003 3.867839 5.090436 2.460954 4.570490 5.967994 4.844993 6.339144 7.067835 7.231034 2.819968 1.414164 5.095375 5.397438 6.327676 5.836539 6.110093 2.443408 0.000000 5.493155 5.196065 4.381742 5.521529 2.849621 5.289004 6.081022 5.459666 6.619418 7.100413 7.341249 2.450153 2.451573 5.355160 6.201338 6.719083 6.015463 6.786491 1.415257 1.413258 0.000000 6.570965 8.027126 8.509964 6.794468 7.965253 5.878027 9.024717 4.379685 6.759201 9.002215 7.941588 8.229719 7.563967 3.858638 3.850322 1.517433 2.558457 2.554855 8.129709 7.451213 7.746199 0.000000 2.394195 2.161438 1.102448 2.858965 2.161283 2.892809 3.296136 4.273672 4.210991 4.522229 4.891587 3.459332 2.625329 5.130102 5.076455 7.022032 6.448623 6.405031 4.622943 4.036908 4.857102 8.510261 0.000000 4.010842 2.146557 1.106921 3.470206 2.163695 4.117610 2.579395 5.434390 4.610032 3.991394 4.826983 2.856419 3.267486 5.942375 6.482491 8.120595 7.296397 7.740234 4.183379 4.475687 4.847420 9.588218 1.782514 0.000000 5.092767 2.167443 2.717000 3.435785 3.733162 4.731923 1.096833 5.940795 3.900856 2.174610 3.434731 3.797312 5.086441 6.129658 7.210710 8.544793 7.495279 8.395764 5.162082 6.174563 6.211614 9.985495 3.533693 2.288917 0.000000 3.781335 3.453949 4.766580 2.175742 5.294487 2.695832 3.899286 2.782496 1.095368 3.428763 2.172560 5.705543 5.910887 2.812675 3.833848 4.680539 3.861770 4.646812 6.626115 6.803104 7.130962 6.005608 4.962459 5.585564 4.996117 0.000000 6.156200 3.459065 4.721316 3.935226 5.646909 5.439813 2.179125 6.339548 3.433722 1.095822 2.180387 5.549326 6.952220 6.245467 7.651306 8.614157 7.471316 8.670249 6.776232 7.967761 7.897443 9.946552 5.424684 4.653893 2.501371 4.339616 0.000000 5.664386 3.955900 5.484005 3.457286 6.248029 4.690988 3.440834 5.130997 2.177900 2.182587 1.095295 6.322035 7.277070 4.905343 6.306585 6.960257 5.917495 7.109538 7.392111 8.224545 8.281681 8.175832 5.967274 5.899253 4.344863 2.502552 2.521012 0.000000 5.168632 2.997090 2.762406 3.900584 2.179356 4.660792 3.169294 5.392006 4.724687 4.158615 4.847675 1.097267 3.434863 5.216281 6.654525 7.469046 6.353640 7.577325 2.176697 3.917216 3.442777 8.756649 3.821285 2.804721 3.083834 5.609487 4.729177 5.784434 0.000000 2.796084 3.877962 2.760078 4.088185 2.174044 3.371983 5.178136 4.118938 5.483121 6.338908 6.468873 3.432580 1.096036 4.928860 4.553813 6.268455 5.936090 5.634400 3.918374 2.180799 3.444391 7.602150 2.358260 3.513931 5.463812 5.964248 7.312958 7.511593 4.339103 0.000000 4.009837 3.727577 4.549175 2.738933 4.245905 2.791071 4.471556 2.181846 2.747427 4.489872 3.730457 4.274601 4.653389 1.094924 3.440229 3.451063 2.173911 3.914611 4.716532 5.060808 5.095410 4.731237 4.987742 5.478632 5.397366 2.650995 5.422982 4.274408 4.434261 5.055722 0.000000 2.515498 5.215746 5.382771 4.132865 5.427571 2.679394 6.499705 2.166057 4.732896 6.895740 6.130486 6.439788 4.932083 3.428867 1.095179 3.460190 3.911757 2.183849 6.955890 5.585725 6.579461 4.737167 4.862446 6.449985 7.370495 4.342125 7.977500 6.767893 7.052232 4.373758 4.334034 0.000000 5.794447 6.200204 6.884610 5.112453 6.325865 4.730965 6.955032 3.446035 4.933958 6.834420 5.885634 6.256628 6.354359 2.172539 3.913153 2.176241 1.096412 3.433408 6.235676 6.331098 6.275581 2.763289 7.206563 7.859554 7.875981 4.398174 7.685393 6.126356 6.556967 6.710183 2.496019 5.007930 0.000000 4.898823 7.211865 7.484545 5.990243 7.198310 4.681157 8.420135 3.447239 6.268190 8.619954 7.643188 7.920931 6.589045 3.916948 2.169458 2.180801 3.432688 1.096996 8.089882 6.787055 7.558493 2.754019 7.143166 8.588433 9.357840 5.585147 9.670230 8.069694 8.571086 6.240083 5.011597 2.517234 4.341225 0.000000 6.542998 5.196917 4.740890 5.726978 3.452940 6.034654 5.603162 6.278236 6.541694 6.446627 6.879740 2.177223 3.918757 5.824203 7.337891 7.584023 6.543670 7.923645 1.096316 3.438125 2.180541 8.594888 5.591811 4.941071 5.585304 7.187474 7.015438 7.716762 2.504072 5.014674 5.173704 7.876085 6.528027 8.850244 0.000000 4.889194 5.752979 4.740843 5.858935 3.449916 5.105976 6.944016 5.226022 7.112354 8.032526 8.108595 3.915993 2.176799 5.569796 5.503036 6.404546 6.140079 6.090534 3.438639 1.096052 2.179240 7.414503 4.714472 5.377166 7.183055 7.470833 8.967862 9.088445 5.013234 2.507428 5.718071 5.603728 6.683656 6.615683 4.346741 0.000000 6.442695 6.260187 5.477719 6.517222 3.945622 6.220167 7.115442 6.213795 7.553901 8.083068 8.283332 3.444103 3.445682 5.990834 6.849197 7.082594 6.443979 7.257238 2.183126 2.181734 1.096002 7.938867 5.932293 5.920822 7.238054 7.997855 8.855804 9.180927 4.348584 4.351131 5.775182 7.276236 6.594111 7.969671 2.514623 2.514233 0.000000 7.016472 8.597721 9.169439 7.283735 8.763070 6.361483 9.567512 4.885889 7.119763 9.446369 8.288517 9.105769 8.387395 4.501548 4.208878 2.176889 3.288418 2.880238 9.104100 8.381929 8.750867 1.106379 9.103785 10.256665 10.573323 6.250265 10.375410 8.424821 9.593414 8.335179 5.404437 4.985496 3.532474 2.818916 9.596080 8.337655 8.991305 0.000000 7.208137 8.302112 8.854612 7.112977 8.238769 6.380576 9.190661 4.898552 6.972241 9.087992 8.035701 8.317839 7.947132 4.075085 4.641281 2.180344 2.666254 3.475700 8.131931 7.748832 7.846741 1.103138 8.984265 9.897185 10.136987 6.244523 9.969525 8.199267 8.771205 8.125066 4.753930 5.616161 2.408805 3.825528 8.462531 7.790910 7.968263 1.785956 0.000000 6.893989 8.554765 8.860977 7.395423 8.194780 6.348710 9.641474 4.888909 7.532659 9.750128 8.767361 8.491389 7.615506 4.511015 4.197967 2.176844 3.296085 2.867512 8.261947 7.354475 7.697618 1.106236 8.805260 9.942410 10.554966 6.851439 10.727152 9.086942 9.127747 7.619029 5.408900 4.964092 3.538187 2.796439 8.751424 7.161881 7.781968 1.777909 1.785970 0.000000 C21H18O 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 0 268.22409999999985 AuxInfo=1/0/N:22,21,19,20,10,11,12,13,7,9,17,18,14,15,3,16,5,8,2,4,6,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:40O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s6;s4;s7;s9s10;s5;s5;s8;s8;;s14s16;s15s16;s12;s13;s19s20;s16;s3;s3;s7;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433838 0.2255356 0.1678411 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= 14196 NPrTT= 72906 LenC2= 12648 LenP2D= 40356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.74D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.735832649134 -884.849811642085 -0.113978992951 -884.918492801346 -0.068681159261 -883.996122625161 0.922370176185 -884.979704206995 -0.983581581834 -885.060493804883 -0.080789597889 -885.070361616306 -0.009867811423 -885.071550941620 -0.001189325314 -885.071690288553 -0.000139346932 -885.071703082332 -0.000012793780 -885.071953969177 -0.000250886845 -885.071953303615 0.000000665562 -885.071954454270 -0.000001150654 -885.071954548376 -0.000000094106 -885.071954630105 -0.000000081729 -885.071954633354 -0.000000003249 -885.071954633482 -0.000000000128 -885.071954633519 -0.000000000037 -885.071954633516 0.000000000004 -885.071954634 19 8.803849617916e+02 -5.311575095344e+03 1.918784731141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588863. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.38D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.27D+02 2.21D+00. 120 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.45D-01 5.96D-02. 120 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.33D-04 7.21D-04. 86 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.15D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.90D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.97D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.856 38.782 212.721 6.345 14.759 192.696 475.811 83.542 368.428 12.914 53.813 451.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4304.800S 2018-02-27T01:46:59.000+01:00 -18.74806 -9.98580 -9.92835 -9.92426 -9.91912 -9.91726 -9.91511 -9.91493 -9.91427 -9.91195 -9.91107 -9.91094 -9.91019 -9.90938 -9.90841 -9.90007 -9.89939 -9.89820 -9.89757 -9.89639 -9.89626 -9.89344 -0.94171 -0.78987 -0.78550 -0.76807 -0.71761 -0.71343 -0.69110 -0.68023 -0.67129 -0.66482 -0.63781 -0.61286 -0.57723 -0.55391 -0.54914 -0.53852 -0.53413 -0.51643 -0.49766 -0.46858 -0.45059 -0.43577 -0.42374 -0.42309 -0.41130 -0.40251 -0.39615 -0.39268 -0.38444 -0.38015 -0.37832 -0.36991 -0.36882 -0.36491 -0.35847 -0.35079 -0.34100 -0.33626 -0.32592 -0.31963 -0.31660 -0.31155 -0.30741 -0.30041 -0.29793 -0.29113 -0.28589 -0.23502 -0.23221 -0.22641 -0.22493 -0.21671 -0.20935 -0.19825 -0.09736 -0.05183 -0.04502 -0.03920 -0.03104 -0.02411 0.00384 0.08196 0.08763 0.09346 0.09487 0.10218 0.10373 0.10884 0.12217 0.12615 0.13127 0.13472 0.13867 0.14352 0.14419 0.14691 0.15003 0.15561 0.15880 0.16339 0.16606 0.17103 0.17459 0.18375 0.18937 0.19265 0.20278 0.20940 0.21677 0.22413 0.23082 0.23880 0.24213 0.24572 0.25146 0.25205 0.25976 0.26934 0.27719 0.27915 0.28482 0.29171 0.30188 0.30848 0.32249 0.32457 0.32768 0.33181 0.33341 0.33964 0.34783 0.34881 0.35505 0.35677 0.36475 0.36638 0.37107 0.37201 0.37264 0.37937 0.38245 0.38828 0.38986 0.39621 0.39892 0.40819 0.40941 0.41250 0.41601 0.41931 0.42332 0.42537 0.43781 0.44173 0.44560 0.45651 0.46093 0.46687 0.47862 0.48707 0.49814 0.50112 0.50517 0.51609 0.52336 0.52932 0.54042 0.56985 0.57623 0.58180 0.59555 0.59787 0.61706 0.62425 0.62785 0.63444 0.64106 0.65657 0.66188 0.66647 0.68757 0.68842 0.69982 0.72338 0.74086 0.74792 0.76613 0.78694 0.79755 0.82734 0.86116 0.87115 0.88016 0.89771 0.90383 0.92075 0.92350 0.93784 0.94340 0.94950 0.95965 0.96561 0.98388 1.00564 1.00818 1.02860 1.03845 1.05094 1.05747 1.06065 1.06597 1.09109 1.11320 1.11932 1.12816 1.13840 1.17991 1.19563 1.19874 1.21803 1.23731 1.24965 1.27283 1.28789 1.31747 1.35707 1.38381 1.40306 1.47236 1.49977 1.50671 1.73392 22.26920 22.35683 22.41157 22.52244 22.55284 22.56059 22.56452 22.56899 22.58015 22.60359 22.64258 22.65054 22.66806 22.67364 22.68908 22.70187 22.71398 22.71758 22.78071 22.78254 22.79583 41.57568 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.239799 0.401100 -0.758113 0.157098 0.499281 0.003713 -0.430356 0.311341 -0.369908 -0.236361 -0.255836 -0.396010 -0.426302 -0.339052 -0.377831 0.434303 -0.424319 -0.354975 -0.226484 -0.225076 -0.248949 -0.806313 0.268784 0.220760 0.237407 0.264381 0.230001 0.232789 0.232091 0.254610 0.263274 0.271343 0.234074 0.232708 0.221155 0.224243 0.225005 0.234143 0.226893 0.235189 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 O C C C C C C C C C C C C C C C C C C C C C -0.239799 0.401100 -0.268569 0.157098 0.499281 0.003713 -0.192949 0.311341 -0.105527 -0.006360 -0.023048 -0.163920 -0.171692 -0.075778 -0.106488 0.434303 -0.190245 -0.122267 -0.005329 -0.000834 -0.023944 -0.110088 0.00000 7.10635995e-01 -2.80095999e-01 -1.17916132e+00 2.65856108e+02 3.87818610e+01 2.12720880e+02 6.34491767e+00 1.47594630e+01 1.92695918e+02 -13.2757 -6.9721 -2.3291 -0.0007 -0.0004 -0.0002 7.7125 17.5872 25.8813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7264 17.4255 25.5296 45.6847 56.0142 64.2223 72.6796 105.5309 158.2999 161.3488 214.4459 224.3337 242.5059 289.4199 310.9394 342.5869 363.7921 393.8575 404.3537 407.7614 423.4335 448.2530 478.5626 480.5359 548.2451 572.0298 602.1205 611.9059 618.4437 634.2439 670.6394 689.0225 705.0242 737.7680 741.5449 751.9567 783.2742 788.4720 815.6419 824.7248 847.8207 855.2639 861.6923 891.1606 906.6891 922.0326 945.0094 963.9765 975.3901 977.8505 985.7857 990.0762 993.5488 994.9490 995.4252 1014.0772 1026.7690 1044.7137 1047.1918 1078.5383 1098.0184 1123.8263 1153.7095 1169.7386 1174.6844 1182.4151 1188.2210 1193.0568 1195.7251 1213.5111 1223.8802 1276.2031 1284.3203 1309.1296 1310.0198 1337.2281 1370.5820 1371.4952 1382.6882 1396.6479 1410.0838 1428.3757 1440.4693 1466.3349 1468.1340 1471.4539 1474.5319 1483.3033 1500.2488 1537.7780 1575.2520 1582.7237 1592.4259 1601.6769 1612.4408 1618.8505 2978.2340 2996.1097 3056.4520 3074.4259 3087.9234 3114.1929 3119.0417 3123.2197 3123.4737 3127.0028 3132.3126 3135.0674 3144.4413 3145.3075 3154.4042 3158.6605 3161.0430 3163.1895 1.0290 5.3649 4.1068 3.9055 4.5554 4.6869 4.4663 5.3074 4.6190 4.9366 4.6324 5.1259 4.8149 4.4850 4.1660 3.1449 5.9091 2.2708 2.8223 2.8406 3.8029 4.0258 3.1480 3.3068 4.5523 4.9585 5.7672 4.3526 5.8541 6.8783 4.4835 4.4219 1.8715 3.3946 2.5097 1.5528 2.1212 3.5910 4.0672 2.6447 1.7431 1.2522 1.2899 1.4323 2.7059 1.9399 2.0271 1.4264 1.3323 1.3933 1.4209 4.2264 1.3644 1.3606 1.4333 2.8316 2.2558 2.4104 1.5785 1.6672 2.2915 1.3109 2.4296 1.0656 1.1075 1.1241 1.2720 1.1703 2.0271 2.4521 2.9493 3.2091 1.4938 1.4349 1.3565 1.3007 4.4320 7.1618 6.9634 1.2548 3.6291 2.1755 2.0937 1.2548 1.0462 1.1706 2.1902 2.0112 2.6377 7.3380 6.1459 6.9533 6.0488 6.0775 6.0604 6.3011 1.0373 1.0652 1.0973 1.0957 1.0989 1.0856 1.0868 1.0867 1.0889 1.0887 1.0880 1.0921 1.0938 1.0960 1.0946 1.0961 1.1015 1.1006 0.0001 0.0010 0.0016 0.0048 0.0084 0.0114 0.0139 0.0348 0.0682 0.0757 0.1255 0.1520 0.1668 0.2213 0.2373 0.2175 0.4608 0.2075 0.2719 0.2783 0.4017 0.4766 0.4248 0.4499 0.8062 0.9559 1.2319 0.9602 1.3192 1.6302 1.1881 1.2369 0.5481 1.0886 0.8131 0.5173 0.7667 1.3153 1.5942 1.0599 0.7382 0.5397 0.5643 0.6702 1.3106 0.9717 1.0666 0.7810 0.7468 0.7850 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