Gaussian 09 GINC-KIMIK2068 CBGUSER 000296781 EM64L-G09RevD.01 22-Apr-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 346.22839999999974 0 1 AuxInfo=1/0/N:26,27,22,25,18,19,23,24,16,17,20,21,11,15,8,10,7,9,12,13,14,6,3,4,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:44OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s3s9;s1s4s8;s2s5s10;s12;s11;s11;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s1;s2;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23485.inp" -scrdir="/scratch/" chk=000296781.chk nprocshared=4 mem=3GB #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 000296781 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 26 27 27 27 13 26 14 27 12 13 14 7 9 28 8 11 10 13 10 12 14 16 17 15 20 21 18 29 19 30 22 31 22 32 23 33 24 34 35 25 36 25 37 38 39 40 41 42 43 44 1.3829 1.4537 1.3731 1.455 1.2166 1.2077 1.2079 1.3896 1.4062 1.0117 1.4113 1.4646 1.4265 1.4671 1.3999 1.4837 1.479 1.4033 1.4058 1.4886 1.4021 1.4029 1.3976 1.0951 1.396 1.0895 1.398 1.0894 1.3999 1.0894 1.3971 1.0918 1.3974 1.0916 1.0896 1.3993 1.09 1.3988 1.0891 1.0898 1.0939 1.0942 1.0963 1.0958 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 16 3 3 9 1 1 4 2 2 5 12 12 20 11 11 18 11 11 19 16 16 22 17 17 22 15 15 23 15 15 24 18 18 19 20 20 25 21 21 25 23 23 24 1 1 1 39 39 40 2 2 2 42 42 43 1 2 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 9 28 28 8 11 11 10 13 13 10 12 12 9 14 14 16 17 17 9 15 15 4 8 8 5 10 10 20 21 21 18 29 29 19 30 30 22 31 31 22 32 32 23 33 33 24 34 34 19 35 35 25 36 36 25 37 37 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.2155 116.3789 109.6793 126.7256 123.5925 107.4343 121.5133 131.0455 107.6277 127.896 124.4408 107.2916 119.2546 133.4235 107.9613 124.7397 127.2983 119.8991 120.0153 120.0854 119.0404 122.7087 118.249 121.3867 109.783 128.825 122.8833 108.8366 128.2792 121.0231 118.6791 120.2666 119.7603 119.7243 120.5091 119.7499 120.2923 119.9498 120.1746 119.7661 120.0592 120.1551 119.878 119.9664 119.6825 120.4413 119.8759 119.7434 119.8167 120.4398 120.0726 120.0192 119.9078 120.1134 119.7413 120.1441 120.0292 119.875 120.0945 120.157 119.8875 119.9552 108.7052 102.7612 110.2307 112.2468 110.7422 111.8368 110.3345 108.4091 102.4789 111.1672 111.8204 112.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 13 13 13 27 27 14 14 14 9 9 28 28 7 7 28 28 6 6 11 11 6 6 8 8 7 7 13 13 7 7 10 10 6 6 12 12 6 6 10 10 8 8 9 9 7 7 17 17 7 7 16 16 3 3 9 9 12 12 21 21 12 12 20 20 11 11 29 29 11 11 30 30 16 16 31 31 17 17 32 32 15 15 33 33 15 15 34 34 20 20 36 36 21 21 37 37 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 13 13 26 26 26 14 14 27 27 27 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 8 39 40 41 5 10 42 43 44 8 11 8 11 10 12 10 12 10 13 10 13 16 17 16 17 9 14 9 14 1 4 1 4 8 14 8 14 3 15 3 15 2 5 2 5 18 29 18 29 19 30 19 30 20 21 20 21 23 33 23 33 24 34 24 34 22 31 22 31 22 32 22 32 19 35 19 35 18 35 18 35 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23 38 -0.5286 -179.7613 -75.0706 165.8176 46.4818 -0.8901 178.8034 46.281 -75.6708 165.4908 -0.4106 -179.5502 179.0088 -0.1309 0.7401 178.9994 -178.7012 -0.4418 -0.0735 -177.9609 178.954 1.0666 -126.5285 53.2721 54.5599 -125.6395 0.5282 -179.7689 178.5068 -1.7903 -50.8442 129.9965 131.5973 -47.562 -0.7706 179.5363 -178.6795 1.6273 -14.9223 164.5912 162.7891 -17.6973 113.8485 -66.4794 -66.5068 113.1654 179.3331 -1.5743 -0.4674 178.6252 -179.3849 1.6482 0.4154 -178.5515 130.909 -47.0642 -48.5855 133.4412 -178.6095 1.6076 -0.6683 179.5489 179.0615 -0.8514 1.0725 -178.8404 0.1319 -179.9653 -178.9535 0.9493 -0.0276 -179.7871 178.9429 -0.8166 0.2555 -179.9693 -179.647 0.1282 -0.3078 179.9167 179.4515 -0.324 -0.0589 -179.6759 179.7252 0.1082 -0.7488 179.6632 179.1635 -0.4246 0.3806 -179.837 179.996 -0.2216 0.0259 -179.7563 179.613 -0.1692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 16140 LenP2D= 50106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.50D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00169 0.00637 0.00955 0.01108 0.01269 0.01464 0.01547 0.01692 0.01710 0.01740 0.01825 0.01892 0.01938 0.02034 0.02042 0.02073 0.02075 0.02093 0.02099 0.02102 0.02104 0.02107 0.02110 0.02111 0.02114 0.02118 0.02123 0.02127 0.02172 0.02188 0.03058 0.03852 0.04159 0.04557 0.05674 0.06185 0.10171 0.10216 0.10577 0.10672 0.15430 0.15913 0.15962 0.15967 0.15985 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16007 0.16014 0.16034 0.16069 0.16095 0.16397 0.21311 0.21988 0.22003 0.22012 0.22042 0.23271 0.23501 0.23821 0.24065 0.24315 0.24849 0.24949 0.24990 0.25011 0.25055 0.25159 0.25324 0.25495 0.25815 0.27039 0.32268 0.33488 0.33821 0.34070 0.34148 0.34225 0.34282 0.34335 0.34344 0.34361 0.34630 0.34647 0.34816 0.34833 0.34861 0.34876 0.34878 0.34885 0.34917 0.35157 0.36432 0.37115 0.37666 0.38995 0.39678 0.40898 0.41459 0.41607 0.41701 0.41907 0.43516 0.44513 0.45223 0.45394 0.45486 0.45618 0.45770 0.45883 0.46009 0.46101 0.46656 0.47238 0.48867 0.50649 0.62460 0.80228 0.99181 1.00721 RFO step: Lambda=-1.84775187D-08. 1 2 0.00106868 0.00000089 0.00000048 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.64414 2.80303 2.62652 2.80390 2.42286 2.37488 2.36681 2.61171 2.64123 1.93423 2.70274 2.79366 2.72168 2.78913 2.66963 2.79196 2.81972 2.68470 2.69395 2.82254 2.68349 2.68499 2.66585 2.06323 2.66484 2.07282 2.67270 2.07023 2.67258 2.06996 2.66828 2.06849 2.66155 2.06912 2.07025 2.67252 2.06967 2.67746 2.07007 2.07089 2.08392 2.07719 2.08371 2.08338 2.08509 2.07607 2.00597 2.01070 1.95770 2.21164 2.11380 1.84993 2.07423 2.35724 1.87971 2.27001 2.12016 1.85576 2.02924 2.39664 1.88125 2.17686 2.22497 2.13623 2.07294 2.07256 2.05134 2.10423 2.12737 2.13378 1.97846 2.17094 2.16109 1.93372 2.18817 2.13469 2.06136 2.08450 2.09990 2.08033 2.10295 2.10709 2.09075 2.08462 2.10449 2.08519 2.09348 2.09570 2.08988 2.09757 2.09617 2.10305 2.08341 2.10035 2.06852 2.11432 2.08662 2.09901 2.09755 2.09752 2.08752 2.09812 2.09478 2.09357 2.09482 2.09267 2.09507 2.09538 1.92482 1.82790 1.92120 1.94062 1.90566 1.94280 1.91846 1.91716 1.82665 1.91354 1.94536 1.94108 -0.04162 3.10355 -1.02449 -3.11383 1.07930 0.00781 3.12825 0.99056 -1.11637 3.08154 -0.01883 -3.10580 3.13356 0.04658 0.02839 3.12067 -3.12331 -0.03103 0.00177 -2.96350 3.07562 0.11035 -2.39676 0.68610 0.81919 -2.38113 0.01522 -3.14136 2.99875 -0.15783 -0.55026 2.59501 2.78854 -0.34938 -0.02592 3.13120 -3.10226 0.05486 -0.27508 2.84304 2.79667 -0.36840 2.06496 -1.09818 -1.09462 2.02542 3.08117 -0.05542 -0.00170 -3.13828 -3.08597 0.09673 -0.00094 -3.10143 2.53756 -0.52562 -0.57986 2.64015 -3.08041 0.02523 -0.01823 3.08741 3.09567 -0.04307 0.03016 -3.10857 0.00174 -3.13259 3.13826 0.00393 0.00356 -3.12909 3.10419 -0.02846 0.00087 3.14055 3.13517 -0.00834 -0.00351 3.14000 3.12911 -0.01057 -0.00405 3.12931 -3.11010 0.02326 -0.01973 3.12821 3.11894 -0.01631 0.01467 -3.13813 -3.11864 0.01174 -0.00278 -3.13317 3.13246 0.00207 0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00004 -0.00004 0.00003 -0.00006 0.00000 -0.00007 0.00006 -0.00013 0.00000 0.00001 -0.00004 0.00007 0.00002 0.00006 -0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00013 0.00008 0.00000 -0.00004 -0.00001 -0.00005 0.00005 0.00000 -0.00006 -0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00005 0.00005 0.00001 -0.00003 0.00017 -0.00004 -0.00001 0.00001 -0.00004 -0.00005 0.00005 0.00000 0.00003 0.00006 0.00006 -0.00003 -0.00004 0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00004 0.00005 0.00002 -0.00006 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00006 -0.00004 0.00009 -0.00007 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00004 -0.00006 -0.00002 -0.00002 -0.00002 -0.00031 0.00007 0.00007 0.00005 0.00033 0.00024 -0.00036 -0.00032 -0.00035 -0.00003 -0.00025 -0.00025 -0.00047 -0.00005 -0.00008 0.00015 0.00012 0.00010 0.00013 0.00037 0.00040 0.00021 0.00017 -0.00009 -0.00013 -0.00013 -0.00005 -0.00016 -0.00008 0.00168 0.00139 0.00172 0.00142 0.00011 0.00002 0.00015 0.00007 -0.00015 -0.00010 -0.00020 -0.00015 -0.00073 -0.00082 -0.00063 -0.00072 -0.00008 -0.00008 -0.00004 -0.00003 0.00002 0.00006 -0.00002 0.00001 -0.00002 0.00017 -0.00008 0.00011 0.00009 0.00020 -0.00010 0.00001 -0.00013 -0.00016 0.00006 0.00003 0.00008 0.00002 0.00007 0.00002 0.00005 0.00004 0.00001 0.00001 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00008 0.00000 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 -0.00007 -0.00007 -0.00004 -0.00004 0.00002 0.00002 0.00007 0.00007 2.64415 2.80300 2.62669 2.80387 2.42285 2.37489 2.36676 2.61166 2.64127 1.93424 2.70277 2.79372 2.72174 2.78910 2.66959 2.79200 2.81970 2.68471 2.69391 2.82252 2.68350 2.68499 2.66584 2.06322 2.66487 2.07281 2.67271 2.07023 2.67256 2.06995 2.66829 2.06848 2.66153 2.06912 2.07025 2.67250 2.06967 2.67748 2.07007 2.07089 2.08392 2.07719 2.08371 2.08339 2.08508 2.07608 2.00607 2.01066 1.95774 2.21166 2.11374 1.84991 2.07424 2.35727 1.87970 2.27000 2.12018 1.85573 2.02921 2.39670 1.88126 2.17688 2.22494 2.13616 2.07298 2.07258 2.05133 2.10422 2.12740 2.13378 1.97847 2.17093 2.16103 1.93367 2.18827 2.13462 2.06141 2.08451 2.09989 2.08035 2.10293 2.10709 2.09075 2.08462 2.10448 2.08522 2.09346 2.09569 2.08989 2.09757 2.09617 2.10306 2.08341 2.10034 2.06852 2.11433 2.08663 2.09899 2.09755 2.09752 2.08751 2.09812 2.09478 2.09359 2.09480 2.09268 2.09508 2.09537 1.92482 1.82791 1.92124 1.94061 1.90562 1.94278 1.91848 1.91720 1.82669 1.91348 1.94534 1.94107 -0.04164 3.10324 -1.02442 -3.11376 1.07935 0.00814 3.12849 0.99021 -1.11669 3.08119 -0.01886 -3.10606 3.13332 0.04612 0.02834 3.12059 -3.12316 -0.03091 0.00187 -2.96337 3.07600 0.11075 -2.39654 0.68627 0.81911 -2.38127 0.01509 -3.14141 2.99859 -0.15791 -0.54857 2.59639 2.79027 -0.34795 -0.02581 3.13122 -3.10211 0.05493 -0.27524 2.84294 2.79647 -0.36854 2.06423 -1.09900 -1.09525 2.02470 3.08109 -0.05549 -0.00174 -3.13832 -3.08595 0.09678 -0.00097 -3.10142 2.53754 -0.52545 -0.57993 2.64026 -3.08032 0.02543 -0.01834 3.08742 3.09554 -0.04323 0.03022 -3.10854 0.00182 -3.13256 3.13833 0.00395 0.00361 -3.12905 3.10421 -0.02845 0.00082 3.14049 3.13517 -0.00835 -0.00352 3.14000 3.12910 -0.01057 -0.00394 3.12939 -3.11010 0.02323 -0.01974 3.12815 3.11895 -0.01635 0.01460 -3.13820 -3.11868 0.01171 -0.00276 -3.13315 3.13253 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000007 0.007199 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.165879e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 26 27 27 27 13 26 14 27 12 13 14 7 9 28 8 11 10 13 10 12 14 16 17 15 20 21 18 29 19 30 22 31 22 32 23 33 24 34 35 25 36 25 37 38 39 40 41 42 43 44 1.3992 1.4833 1.3899 1.4838 1.2821 1.2567 1.2525 1.3821 1.3977 1.0236 1.4302 1.4783 1.4403 1.4759 1.4127 1.4774 1.4921 1.4207 1.4256 1.4936 1.42 1.4208 1.4107 1.0918 1.4102 1.0969 1.4143 1.0955 1.4143 1.0954 1.412 1.0946 1.4084 1.0949 1.0955 1.4142 1.0952 1.4169 1.0954 1.0959 1.1028 1.0992 1.1027 1.1025 1.1034 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 16 3 3 9 1 1 4 2 2 5 12 12 20 11 11 18 11 11 19 16 16 22 17 17 22 15 15 23 15 15 24 18 18 19 20 20 25 21 21 25 23 23 24 1 1 1 39 39 40 2 2 2 42 42 43 1 2 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 9 28 28 8 11 11 10 13 13 10 12 12 9 14 14 16 17 17 9 15 15 4 8 8 5 10 10 20 21 21 18 29 29 19 30 30 22 31 31 22 32 32 23 33 33 24 34 34 19 35 35 25 36 36 25 37 37 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.9337 115.2047 112.1677 126.7175 121.1119 105.9933 118.8447 135.0601 107.6993 130.0619 121.4762 106.3272 116.2671 137.3172 107.7875 124.725 127.4812 122.3971 118.7705 118.7489 117.5332 120.5635 121.8896 122.2566 113.3574 124.3857 123.8211 110.7938 125.373 122.3087 118.1074 119.4331 120.3152 119.194 120.4901 120.7276 119.7913 119.4397 120.5787 119.4726 119.9474 120.0749 119.7415 120.1817 120.1018 120.4961 119.3704 120.341 118.5175 121.1413 119.5544 120.2645 120.181 120.1792 119.6059 120.2132 120.0218 119.9528 120.0243 119.9014 120.0388 120.0567 110.2839 104.7307 110.0764 111.1895 109.186 111.3141 109.9199 109.845 104.6592 109.6377 111.4608 111.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 13 13 13 27 27 14 14 14 9 9 28 28 7 7 28 28 6 6 11 11 6 6 8 8 7 7 13 13 7 7 10 10 6 6 12 12 6 6 10 10 8 8 9 9 7 7 17 17 7 7 16 16 3 3 9 9 12 12 21 21 12 12 20 20 11 11 29 29 11 11 30 30 16 16 31 31 17 17 32 32 15 15 33 33 15 15 34 34 20 20 36 36 21 21 37 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 13 13 26 26 26 14 14 27 27 27 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 8 39 40 41 5 10 42 43 44 8 11 8 11 10 12 10 12 10 13 10 13 16 17 16 17 9 14 9 14 1 4 1 4 8 14 8 14 3 15 3 15 2 5 2 5 18 29 18 29 19 30 19 30 20 21 20 21 23 33 23 33 24 34 24 34 22 31 22 31 22 32 22 32 19 35 19 35 18 35 18 35 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23 -2.3848 177.8204 -58.6988 -178.4093 61.8392 0.4473 179.2354 56.755 -63.9632 176.5591 -1.0786 -177.9494 179.5399 2.6691 1.6267 178.8009 -178.9523 -1.7781 0.1017 -169.7961 176.2202 6.3225 -137.324 39.3107 46.9364 -136.4289 0.8722 -179.9868 171.8157 -9.0432 -31.5274 148.6828 159.7718 -20.0179 -1.4853 179.4043 -177.7464 3.1433 -15.7611 162.8941 160.2371 -21.1076 118.3135 -62.9212 -62.7172 116.0481 176.5378 -3.1751 -0.0975 -179.8105 -176.8132 5.542 -0.054 -177.6989 145.3916 -30.1157 -33.2235 151.2692 -176.4943 1.4457 -1.0446 176.8955 177.3687 -2.4677 1.7283 -178.1081 0.0999 -179.484 179.8091 0.2252 0.2041 -179.2838 177.8572 -1.6307 0.0501 179.9402 179.632 -0.4779 -0.2011 179.9087 179.2845 -0.6057 -0.2321 179.2962 -178.1953 1.3329 -1.1302 179.2335 178.7019 -0.9345 0.8403 -179.8017 -178.6851 0.6729 -0.1593 -179.5172 179.4768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 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6.326863 10.018461 12.340006 12.039645 1.816758 0.000000 2.130472 6.131096 8.662294 2.695140 4.941476 6.263955 5.058655 4.110065 6.335393 5.108348 5.362373 7.758283 2.729990 5.201250 8.338589 4.895908 6.607970 5.825254 7.320978 7.926637 9.630965 6.984956 8.889614 10.429669 10.096233 1.102653 6.746730 7.182931 4.102004 7.183797 5.869149 8.323809 7.049451 10.107133 7.797149 8.837485 11.440115 10.897301 1.797539 1.818020 0.000000 6.084394 2.128772 6.747031 3.884781 2.671819 6.239411 6.208001 4.931349 5.108752 4.077867 7.553114 5.586849 4.779072 2.689866 5.160928 8.239834 8.425569 9.596674 9.756652 4.724992 5.818555 10.289946 5.003580 6.035309 5.656894 6.493373 1.102479 7.137714 7.848180 8.186571 10.225809 10.484259 4.637115 6.455755 11.357271 5.107637 6.796884 6.194186 6.395812 7.573480 6.119622 0.000000 6.958644 2.128508 5.948925 5.040919 2.762926 6.079168 6.410482 5.323047 4.745626 4.100496 7.866862 4.781001 5.620606 2.741606 3.940515 8.673792 8.676616 10.066251 10.069500 3.383208 4.421231 10.703281 3.358488 4.391909 3.890712 7.643652 1.103380 6.846598 8.328040 8.337423 10.756127 10.756715 3.595916 5.210878 11.796008 3.535489 5.160896 4.391430 7.703917 8.670531 7.307436 1.802925 0.000000 7.107497 2.057555 6.110814 5.001254 3.799244 6.252914 6.538682 5.513456 5.044251 4.429323 7.907954 5.123005 5.719196 3.304435 4.590113 8.845614 8.523953 10.171024 9.893549 4.558290 4.846652 10.650194 4.765334 5.029245 4.989083 7.709577 1.098610 6.991835 8.653786 8.057600 10.940142 10.470655 4.865089 5.315008 11.718884 5.184492 5.599761 5.537460 7.516511 8.778618 7.528772 1.818975 1.817066 0.000000 0.3277822 0.1186990 0.0934775 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= 290 291 291 292 293 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15972 LenP2D= 49317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.17D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 290 291 291 291 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1239.27801606916 -1239.12499434854 0.153021720620 -1239.53080531375 -0.405810965209 -1239.63911316505 -0.108307851301 -1239.72317408776 -0.084060922707 -1239.72942658361 -0.006252495852 -1239.73033380001 -0.000907216404 -1239.73045391165 -0.000120111637 -1239.73047542356 -0.000021511907 -1239.73048098260 -0.000005559046 -1239.73044243857 0.000038544027 -1239.73045221704 -0.000009778470 -1239.73044829001 0.000003927032 -1239.73045260420 -0.000004314187 -1239.73045276494 -0.000000160742 -1239.73045276616 -0.000000001221 -1239.73045276635 -0.000000000191 -1239.73045276636 -0.000000000010 -1239.73045276644 -0.000000000080 -1239.73045277 19 1.235276774482e+03 -7.684886602237e+03 2.814823204426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.53956992e-01 -4.84192714e-02 -2.05449937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000896977 -0.015134290 -0.006684197 -0.003868368 -0.004583018 0.016807831 0.000715955 -0.064566383 0.054399485 0.020339034 0.065388055 0.018245104 0.003017249 0.018609749 -0.066080554 0.004117388 0.020739827 -0.005494617 0.003485721 -0.006146524 -0.000029362 0.006224177 -0.006032193 -0.000584465 0.002448405 -0.009452998 0.001831064 -0.005011929 0.000578952 -0.001235810 0.009702030 0.003613888 -0.001044647 -0.011779480 0.057027610 -0.046819278 -0.012348320 -0.051164711 -0.009713471 -0.006205815 -0.017467078 0.050971888 -0.005749474 -0.000654175 0.004630781 -0.002300148 0.001488047 -0.013057087 0.003837282 -0.003058969 0.005475767 -0.005083059 0.000479602 -0.007739405 -0.003796247 -0.003656864 0.009816530 -0.007544249 -0.000047570 -0.005764074 0.003312590 -0.003030327 0.008451422 -0.011161346 -0.003175335 0.002950069 0.001179407 0.001179938 -0.011410391 0.006829179 0.000298698 0.008417536 0.009422346 0.003513526 -0.006526571 -0.003251404 -0.000348541 -0.004858261 0.002570396 0.004412007 0.005571022 0.000046760 -0.007922405 0.003645306 -0.000068627 -0.002568192 0.003174076 0.003277318 0.000664424 0.003153556 -0.002659214 -0.000360184 -0.003203172 -0.001300578 -0.001010646 0.003796980 -0.001613000 -0.000638915 -0.001134722 -0.001232927 -0.000700854 0.002166567 -0.004039691 -0.001128864 0.000830957 0.000186200 0.000352110 -0.003360608 0.003602943 0.000847128 0.002456534 0.003521624 0.001249526 -0.001773499 -0.005480555 0.005467642 0.001014194 -0.005223866 0.003504260 -0.003743604 0.000301577 0.004294526 -0.001621059 0.000723561 0.003692176 -0.003203187 0.006282876 0.001134147 -0.002780186 0.005471257 0.004313200 0.000055556 0.066080554 0.015443672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1239.75537655511 -1239.75541233315 -0.000035778033 -1239.75541382397 -0.000001490827 -1239.75547786202 -0.000064038042 -1239.75548074131 -0.000002879294 -1239.75547646670 0.000004274612 -1239.75548544174 -0.000008975046 -1239.75548557249 -0.000000130746 -1239.75548557293 -0.000000000434 -1239.75548557324 -0.000000000312 -1239.75548557334 -0.000000000104 -1239.75548557332 0.000000000021 -1239.75548557 12 1.233831519896e+03 -7.599401013623e+03 2.773059866109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808925 -18.805480 -18.758537 -18.757526 -18.757152 -14.068143 -10.033825 -10.032587 -9.998546 -9.975549 -9.960764 -9.951011 -9.943832 -9.940445 -9.938468 -9.936709 -9.926737 -9.923302 -9.920702 -9.920551 -9.920290 -9.918915 -9.918381 -9.916979 -9.916938 -9.916861 -9.916000 -1.008794 -1.006022 -0.955611 -0.929866 -0.927283 -0.924904 -0.793462 -0.788522 -0.754871 -0.732036 -0.702491 -0.688542 -0.686338 -0.683041 -0.663290 -0.659803 -0.605431 -0.593521 -0.586282 -0.566649 -0.557818 -0.553619 -0.526007 -0.505515 -0.495964 -0.491422 -0.470069 -0.456831 -0.448954 -0.445161 -0.429016 -0.427042 -0.425932 -0.416872 -0.415707 -0.410489 -0.407277 -0.399188 -0.394504 -0.391403 -0.386623 -0.384611 -0.382866 -0.374843 -0.368697 -0.364784 -0.355929 -0.347894 -0.339827 -0.336751 -0.324004 -0.322819 -0.318710 -0.315535 -0.308689 -0.303858 -0.301823 -0.261328 -0.256069 -0.252577 -0.250584 -0.239643 -0.237875 -0.237442 -0.231454 -0.223370 -0.215094 -0.208644 -0.108786 -0.082053 -0.057168 -0.050463 -0.047468 -0.041959 -0.028786 0.022601 0.038042 0.045965 0.058834 0.066717 0.083870 0.087438 0.090345 0.095773 0.096228 0.100824 0.120838 0.125171 0.130459 0.130894 0.137339 0.144076 0.146210 0.150632 0.157164 0.159248 0.162559 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85926 0.95051 0.90279 1.05011 1.14756 1.21581 0.23716 0.36324 0.43010 1.13243 0.85922 0.95522 0.89720 1.10919 1.12201 1.17649 0.30181 0.32379 0.36924 1.13254 0.85915 0.97296 0.88175 1.32754 1.02159 1.01131 0.45690 0.30040 0.29017 1.13254 0.85914 0.97560 0.86830 1.21763 1.08016 1.07534 0.40358 0.23735 0.39111 1.13254 0.85911 0.97628 0.87115 1.15942 1.15091 1.06100 0.40379 0.39256 0.22318 1.15918 0.83101 0.83209 0.75622 0.98154 1.04748 1.08229 0.15702 0.26213 0.37647 1.17436 0.81380 0.75658 0.40689 0.88090 0.85795 0.82860 -0.11943 0.02877 0.15123 1.17424 0.81386 0.74029 0.50856 0.88712 0.87890 0.87133 -0.05898 0.01686 0.19072 1.17431 0.81388 0.75273 0.39187 0.84126 0.88929 0.86542 -0.05634 0.00183 0.15295 1.17426 0.81374 0.74906 0.45680 0.90309 0.88618 0.83445 -0.09616 -0.02810 0.14644 1.17432 0.81387 0.75079 0.45907 0.88961 0.81249 0.91186 -0.10086 0.19547 -0.20647 1.17454 0.81366 0.78257 0.40868 0.93497 0.77660 0.78076 0.09548 0.12482 0.13932 1.17457 0.81369 0.79473 0.29397 0.79422 0.89951 0.76366 0.06937 0.08723 0.15056 1.17457 0.81368 0.79415 0.34310 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0.10187 0.18916 1.17437 0.81429 0.75182 0.67838 0.83514 0.83013 0.96510 0.13730 0.13228 0.18785 0.47866 0.16072 0.51163 0.21458 0.51539 0.23689 0.51575 0.25322 0.51552 0.25182 0.51432 0.20881 0.51168 0.22069 0.51542 0.25069 0.51490 0.24373 0.51544 0.25225 0.51545 0.25103 0.50971 0.24593 0.51335 0.25882 0.50937 0.24226 0.50865 0.23867 0.50987 0.24582 0.51319 0.25421 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288945 -0.246602 -0.254323 -0.240745 -0.229939 -0.485430 0.220351 -0.022900 0.172800 0.160235 0.299855 -0.031410 0.158476 0.098939 0.346707 -0.351413 -0.406656 -0.242501 -0.237047 -0.377510 -0.358515 -0.235348 -0.250320 -0.236762 -0.236589 -0.499302 -0.506654 0.360618 0.273788 0.247719 0.231025 0.232660 0.276869 0.267625 0.233893 0.241365 0.232311 0.233525 0.244355 0.227838 0.248366 0.252684 0.244311 0.232596 0.00000 -6.15644905e-01 -1.04989294e-01 2.55162687e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5648 -0.2669 0.0649 1.5887 -110.5395 -158.4023 -153.5349 8.7047 0.3295 -0.1063 30.2860 -17.5767 -12.7094 8.7047 0.3295 -0.1063 27.8810 107.1920 57.0571 -23.8137 32.8829 -11.6255 -20.8974 12.4999 15.5611 36.0908 -9087.8249 -2872.9953 -1376.7519 -43.4623 236.8199 -113.6723 621.8711 152.0512 601.1452 -2126.5890 -1823.5015 -703.0926 26.5562 48.4713 -65.1480 0 -1239.7554856 5.174E-9 1.304E-5 22.5169338,-13.0678385,-9.4490953,6.4717519,0.2449559,-0.0789968 C01 [X(C21H17N1O5)] -0.6156449 -0.1049893 0.0255163 @ -0.000002765 0.000009542 0.000003425 0.000045930 0.000023586 0.000041591 0.000001119 0.000001817 0.000005296 -0.000004040 -0.000009357 0.000004222 0.000005350 -0.000000697 0.000027155 -0.000026837 0.000008961 -0.000015014 0.000014398 -0.000005248 -0.000000538 -0.000003226 0.000014439 -0.000005912 0.000008134 0.000021538 0.000004153 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-0.000001446 0.000001071 0.000000767 0.000002956 -0.000000496 0.000000659 -0.000003766 0.000000587 0.000001653 0.000000709 -0.000004341 0.000000105 0.000002006 -0.000002118 -0.000001916 -0.000000404 -0.000001182 0.000004259 -0.000001846 -0.000005699 0.000002033 0.000002632 -0.000000848 0.000002167 0.000003595 -0.000002084 346.22839999999974 AuxInfo=1/0/N:26,27,22,25,18,19,23,24,16,17,20,21,11,15,8,10,7,9,12,13,14,6,3,4,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:44OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s3s9;s1s4s8;s2s5s10;s12;s11;s11;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s1;s2;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000296781 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:26,27,22,25,18,19,23,24,16,17,20,21,11,15,8,10,7,9,12,13,14,6,3,4,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:44OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s3s9;s1s4s8;s2s5s10;s12;s11;s11;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s1;s2;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24628.inp" -scrdir="/scratch/" chk=000296781-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296781 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000032 0.098406 0.026088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2352.7541259429 304 716 304 95 95 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 44 44 44 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 0 346.22839999999974 AuxInfo=1/0/N:26,27,22,25,18,19,23,24,16,17,20,21,11,15,8,10,7,9,12,13,14,6,3,4,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:44OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s3s9;s1s4s8;s2s5s10;s12;s11;s11;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s1;s2;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356254 0.000000 6.897119 4.654810 0.000000 2.326842 3.559305 6.578195 0.000000 4.551901 2.332019 5.599984 3.103280 0.000000 4.329052 4.302684 2.711025 4.591167 4.603129 0.000000 3.026675 4.542459 4.077158 3.723185 4.508078 1.382059 0.000000 2.402862 3.524498 4.568026 2.419276 3.251243 2.246082 1.430229 0.000000 4.691564 3.115250 2.361772 4.302347 3.573796 1.397676 2.306793 2.305036 0.000000 3.723355 2.372922 3.731330 2.969961 2.441074 2.249311 2.317840 1.440251 1.412709 0.000000 3.236903 5.955326 5.045996 4.608639 5.878015 2.463122 1.478343 2.687815 3.685172 3.785094 0.000000 6.167118 3.542693 1.282122 5.617240 4.342179 2.442147 3.661217 3.776973 1.477443 2.692072 4.902699 0.000000 1.399217 3.963230 5.995895 1.256734 3.390776 3.690265 2.634618 1.475942 3.705224 2.544132 3.429763 5.144155 0.000000 4.387060 1.389895 4.624561 2.900314 1.252460 3.706890 3.758764 2.597909 2.605299 1.492132 5.194159 3.412174 3.067315 0.000000 7.023137 3.391325 2.412939 6.129839 4.134340 3.813272 4.892578 4.680202 2.597174 3.344014 6.235406 1.493622 5.883677 3.434267 0.000000 2.945882 6.873615 6.302372 4.905547 6.382365 3.672353 2.540551 3.373353 4.785532 4.654630 1.420681 6.067742 3.681265 5.935461 7.304969 0.000000 4.500931 6.676231 5.048729 5.692317 6.983296 2.949915 2.499288 3.808393 4.284814 4.691302 1.425575 5.241091 4.617027 6.138818 6.694583 2.449247 0.000000 4.066939 8.224424 7.325395 6.145603 7.788877 4.830098 3.824974 4.752244 6.056548 6.029278 2.455942 7.255617 4.967634 7.331493 8.560420 1.410705 2.818589 0.000000 5.302158 8.061532 6.284954 6.789599 8.288726 4.311498 3.801517 5.071972 5.672834 6.059638 2.464794 6.584157 5.695822 7.498119 8.049234 2.829617 1.410173 2.444120 0.000000 6.879813 3.375064 3.643736 5.922611 3.367324 4.388842 5.223250 4.740217 3.113671 3.398309 6.625928 2.552392 5.762638 3.097657 1.420043 7.492437 7.337540 8.818533 8.689728 0.000000 8.324377 4.184557 2.884413 7.291180 5.304475 4.936432 6.103103 5.954597 3.816527 4.613222 7.389861 2.499863 7.138172 4.583855 1.420834 8.548334 7.667619 9.754462 8.996393 2.453214 0.000000 5.128695 8.754514 7.325872 6.990398 8.646276 5.095406 4.323865 5.461884 6.435955 6.631393 2.847317 7.485181 5.847300 8.022328 8.895447 2.453654 2.446960 1.414330 1.414268 9.358679 9.961654 0.000000 8.062553 4.135805 4.810177 6.918447 4.062644 5.799465 6.611395 6.029938 4.508072 4.673191 8.024023 3.837805 6.917649 4.056523 2.453875 8.851271 8.748371 10.188533 10.101344 1.411992 2.826551 10.761032 0.000000 9.318731 4.808768 4.265180 8.111560 5.763405 6.221413 7.322083 7.018622 5.015632 5.612633 8.661811 3.802035 8.091622 5.271175 2.454420 9.757645 9.023741 11.005408 10.363509 2.830435 1.408429 11.286513 2.450577 0.000000 9.204817 4.788009 5.063378 7.947712 5.234388 6.586470 7.542456 7.052915 5.297575 5.639315 8.942745 4.326878 7.996963 5.051132 2.835154 9.894843 9.506226 11.203643 10.864460 2.449793 2.447039 11.651331 1.414236 1.416854 0.000000 1.483299 6.200238 8.300884 2.710462 5.310947 5.779929 4.480822 3.754738 6.056873 4.955283 4.567246 7.521732 2.430614 5.325200 8.281123 4.080578 5.725692 4.925968 6.354013 8.045778 9.559823 6.013689 9.129330 10.480078 10.287896 0.000000 6.382616 1.483761 5.891357 4.321898 2.735612 5.761792 5.965438 4.836043 4.524101 3.742090 7.373262 4.765468 5.009951 2.426891 4.229064 8.207030 8.138716 9.572023 9.514250 3.935647 4.768079 10.166204 4.215688 4.990102 4.733787 7.005298 0.000000 5.178437 5.124384 2.392375 5.590644 5.540358 1.023553 2.156213 3.243819 2.116499 3.222001 2.748898 2.619319 4.660152 4.634442 4.078817 3.989101 2.805507 4.939989 4.051672 4.837847 5.036061 4.973512 6.223782 6.378099 6.886026 6.636987 6.576456 0.000000 2.336577 6.680675 6.635051 4.452919 5.846374 3.970250 2.761785 3.178296 4.853489 4.483293 2.173376 6.206268 3.245079 5.600598 7.291259 1.091813 3.437566 2.178333 3.921422 7.271188 8.616137 3.444390 8.567425 9.731034 9.712190 3.433530 7.914601 4.467861 0.000000 5.091393 6.316463 4.362239 5.873232 6.964913 2.722697 2.706177 3.958431 3.955745 4.559035 2.188434 4.707044 4.923422 5.981647 6.186333 3.445289 1.096887 3.914996 2.170778 7.006311 7.013826 3.436868 8.398165 8.401120 9.017449 6.343032 7.787780 2.423966 4.346773 0.000000 4.402699 8.992771 8.297288 6.644172 8.338781 5.768060 4.707175 5.476661 6.931839 6.795862 3.444546 8.164690 5.501581 8.015509 9.410756 2.170483 3.914083 1.095519 3.437941 9.553732 10.653404 2.178865 10.890310 11.863630 11.973877 5.025776 10.283481 5.922865 2.503719 5.010512 0.000000 6.315073 8.720679 6.610237 7.669958 9.151848 4.984199 4.670963 5.960404 6.327357 6.840287 3.453994 7.081536 6.631998 8.280648 8.571755 3.924938 2.172790 3.439375 1.095375 9.342259 9.393067 2.181205 10.745698 10.787389 11.405246 7.333523 10.181328 4.572072 5.016738 2.492854 4.346948 0.000000 6.051387 3.377696 3.963062 5.275709 2.710344 4.017895 4.642550 4.074904 2.849706 2.880704 6.027102 2.792284 5.030074 2.656338 2.189131 6.743178 6.902540 8.089924 8.225199 1.094597 3.449718 8.755225 2.169773 3.924530 3.436605 7.206776 4.054214 4.591921 6.413224 6.728027 8.750757 8.973085 0.000000 8.660102 4.689208 2.592904 7.707411 6.073060 4.984280 6.227630 6.261799 4.058933 5.023086 7.401735 2.671456 7.501437 5.198011 2.168667 8.656186 7.474622 9.778492 8.754216 3.436657 1.094930 9.830005 3.921123 2.185766 3.447235 9.927716 5.390656 4.920797 8.858217 6.702965 10.737364 9.030249 4.344302 0.000000 6.057987 9.839017 8.297985 7.987792 9.723113 6.159819 5.419232 6.545741 7.513873 7.726707 3.942845 8.524498 6.865187 9.113516 9.947080 3.445767 3.440263 2.182276 2.181327 10.426631 10.988169 1.095530 11.828123 12.323392 12.710007 6.808402 11.248112 5.972805 4.349619 4.341095 2.513372 2.515741 9.822852 10.819857 0.000000 8.227263 4.621032 5.755729 7.087006 4.045439 6.441241 7.106277 6.405919 5.181211 5.136612 8.510873 4.721162 7.142720 4.365638 3.443724 9.199710 9.362792 10.553867 10.697832 2.172837 3.921633 11.244255 1.095223 3.444793 2.181388 9.198501 4.505037 6.939270 8.793771 9.113861 11.170869 11.412655 2.490014 5.016054 12.309622 0.000000 10.317072 5.654907 4.939300 9.055558 6.781767 7.108950 8.252980 7.996248 5.953698 6.597923 9.559359 4.672507 9.070590 6.255792 3.446356 10.707120 9.819108 11.924991 11.137984 3.925867 2.173542 12.128400 3.443372 1.095433 2.181894 11.471810 5.732166 7.188207 10.732498 9.121761 12.814049 11.486378 5.019906 2.521684 13.148220 4.350819 0.000000 10.134650 5.624877 6.132506 8.795031 5.973393 7.670471 8.598233 8.050196 6.372627 6.638831 10.008055 5.422567 8.921179 5.925943 3.931023 10.928430 10.596301 12.248256 11.955131 3.442201 3.439637 12.725860 2.180054 2.182601 1.095869 11.159677 5.334176 7.976479 10.702397 10.112310 12.994810 12.500699 4.339265 4.355283 13.785812 2.513978 2.513847 0.000000 2.133162 6.179671 8.514050 2.684664 5.650218 6.081169 4.815566 4.076157 6.328584 5.216089 4.900741 7.768017 2.710239 5.524279 8.544133 4.609227 5.884708 5.383364 6.506990 8.418492 9.739524 6.290726 9.496275 10.675794 10.567177 1.102762 6.939517 6.934636 4.171177 6.394501 5.577232 7.396345 7.676314 10.038382 7.061333 9.632727 11.617845 11.441222 0.000000 2.058540 7.205381 8.916671 3.778473 6.242710 6.287731 4.930881 4.460675 6.745095 5.763275 4.711335 8.221132 3.312349 6.271917 9.064631 3.919587 5.824925 4.498982 6.227357 8.841922 10.372706 5.654213 9.962039 11.335295 11.151353 1.099203 8.063110 7.054465 3.260061 6.587179 4.384856 7.216956 7.959413 10.715146 6.326864 10.018461 12.340005 12.039645 1.816758 0.000000 2.130471 6.131096 8.662294 2.695140 4.941476 6.263955 5.058656 4.110065 6.335393 5.108348 5.362373 7.758283 2.729990 5.201250 8.338590 4.895908 6.607970 5.825254 7.320977 7.926637 9.630966 6.984956 8.889614 10.429670 10.096233 1.102653 6.746730 7.182931 4.102003 7.183797 5.869150 8.323809 7.049451 10.107133 7.797149 8.837486 11.440115 10.897301 1.797539 1.818019 0.000000 6.084394 2.128772 6.747031 3.884781 2.671819 6.239411 6.208001 4.931348 5.108752 4.077867 7.553114 5.586849 4.779072 2.689866 5.160928 8.239834 8.425568 9.596674 9.756651 4.724991 5.818555 10.289946 5.003579 6.035308 5.656894 6.493373 1.102478 7.137714 7.848179 8.186571 10.225810 10.484259 4.637114 6.455754 11.357271 5.107637 6.796883 6.194186 6.395813 7.573480 6.119623 0.000000 6.958644 2.128508 5.948926 5.040919 2.762926 6.079169 6.410481 5.323046 4.745627 4.100496 7.866862 4.781002 5.620606 2.741607 3.940516 8.673792 8.676616 10.066251 10.069500 3.383208 4.421232 10.703281 3.358488 4.391909 3.890712 7.643652 1.103380 6.846598 8.328040 8.337423 10.756128 10.756715 3.595916 5.210878 11.796008 3.535489 5.160896 4.391431 7.703917 8.670530 7.307436 1.802924 0.000000 7.107497 2.057556 6.110814 5.001254 3.799243 6.252914 6.538682 5.513455 5.044251 4.429322 7.907955 5.123006 5.719195 3.304436 4.590114 8.845614 8.523952 10.171024 9.893549 4.558290 4.846653 10.650194 4.765334 5.029245 4.989084 7.709577 1.098610 6.991836 8.653785 8.057600 10.940143 10.470655 4.865089 5.315009 11.718884 5.184493 5.599762 5.537461 7.516511 8.778617 7.528772 1.818974 1.817066 0.000000 C21H17NO5 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 0 346.22839999999974 AuxInfo=1/0/N:26,27,22,25,18,19,23,24,16,17,20,21,11,15,8,10,7,9,12,13,14,6,3,4,5,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:44OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s7;s3s9;s1s4s8;s2s5s10;s12;s11;s11;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s1;s2;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3277822 0.1186990 0.0934775 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= 19306 NPrTT= 100299 LenC2= 15972 LenP2D= 49317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.17D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 290 291 291 291 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1239.30461828154 -1238.96022877895 0.344389502593 -1239.53396537273 -0.573736593781 -1239.63059877965 -0.096633406920 -1239.74073693617 -0.110138156518 -1239.75305086074 -0.012313924568 -1239.75506680275 -0.002015942011 -1239.75536692279 -0.000300120038 -1239.75543430072 -0.000067377939 -1239.75544908504 -0.000014784311 -1239.75549279939 -0.000043714352 -1239.75550049946 -0.000007700075 -1239.75549322735 0.000007272113 -1239.75550164740 -0.000008420047 -1239.75550196652 -0.000000319120 -1239.75550196830 -0.000000001784 -1239.75550196852 -0.000000000219 -1239.75550196860 -0.000000000082 -1239.75550196867 -0.000000000065 -1239.75550197 19 1.233831450174e+03 -7.599400345801e+03 2.773059267716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 402653184 MDV= 402462511 LenX= 402462511 LenY= 402369654 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 9.30D+02 1.44D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 3.61D+02 2.68D+00. 132 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.36D+00 8.39D-02. 132 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 8.48D-04 1.91D-03. 109 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.42D-07 3.56D-05. 21 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.86D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 5.11D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 661 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.063 -11.081 250.445 11.054 32.630 157.106 684.410 -24.119 539.071 40.801 122.644 322.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8655.800S 2018-04-22T07:29:04.000+02:00 -18.80892 -18.80547 -18.75855 -18.75753 -18.75715 -14.06815 -10.03382 -10.03260 -9.99854 -9.97556 -9.96077 -9.95101 -9.94384 -9.94045 -9.93848 -9.93672 -9.92672 -9.92331 -9.92070 -9.92056 -9.92029 -9.91891 -9.91839 -9.91698 -9.91694 -9.91687 -9.91600 -1.00880 -1.00603 -0.95561 -0.92987 -0.92729 -0.92491 -0.79347 -0.78852 -0.75488 -0.73204 -0.70249 -0.68854 -0.68634 -0.68304 -0.66329 -0.65981 -0.60543 -0.59353 -0.58629 -0.56665 -0.55782 -0.55362 -0.52601 -0.50552 -0.49596 -0.49143 -0.47007 -0.45684 -0.44896 -0.44516 -0.42902 -0.42704 -0.42594 -0.41688 -0.41571 -0.41049 -0.40728 -0.39919 -0.39451 -0.39141 -0.38663 -0.38461 -0.38287 -0.37484 -0.36870 -0.36479 -0.35593 -0.34790 -0.33983 -0.33675 -0.32401 -0.32282 -0.31871 -0.31554 -0.30869 -0.30386 -0.30183 -0.26133 -0.25607 -0.25258 -0.25059 -0.23965 -0.23787 -0.23745 -0.23146 -0.22338 -0.21509 -0.20865 -0.10879 -0.08206 -0.05717 -0.05046 -0.04746 -0.04197 -0.02879 0.02260 0.03804 0.04597 0.05883 0.06672 0.08387 0.08743 0.09035 0.09577 0.09623 0.10083 0.12083 0.12516 0.13046 0.13089 0.13732 0.14408 0.14621 0.15063 0.15717 0.15925 0.16256 0.16691 0.16775 0.17387 0.18283 0.18433 0.18767 0.19442 0.19840 0.19917 0.20867 0.21087 0.21703 0.22304 0.22766 0.23361 0.24218 0.24502 0.24729 0.25004 0.25854 0.26213 0.26318 0.27278 0.27963 0.28051 0.28506 0.29016 0.29679 0.30234 0.30991 0.31222 0.31341 0.31754 0.32730 0.33411 0.33588 0.34133 0.34715 0.35581 0.35776 0.35987 0.36333 0.36506 0.36815 0.37400 0.37422 0.38013 0.38357 0.38608 0.39667 0.39946 0.40651 0.41001 0.41572 0.42002 0.42140 0.42327 0.42990 0.43606 0.44225 0.45431 0.45556 0.46765 0.47550 0.48163 0.48727 0.49117 0.49689 0.49845 0.50888 0.50991 0.52446 0.53167 0.53581 0.55942 0.57038 0.58093 0.58975 0.60408 0.61328 0.61753 0.62321 0.63578 0.64317 0.65077 0.65943 0.66596 0.67738 0.68106 0.69775 0.71135 0.71776 0.72839 0.74206 0.75067 0.76995 0.78502 0.80030 0.80821 0.81305 0.83362 0.84112 0.84872 0.85830 0.86900 0.87297 0.88197 0.90120 0.90541 0.91237 0.91881 0.92421 0.93455 0.94344 0.95028 0.96339 0.97361 0.99548 1.00153 1.01243 1.03359 1.04438 1.04977 1.05379 1.07400 1.08415 1.08612 1.09462 1.10278 1.11109 1.11936 1.12698 1.13263 1.15834 1.17037 1.17378 1.18755 1.21784 1.23899 1.24992 1.27002 1.28516 1.30151 1.33820 1.34249 1.46315 1.49368 1.49857 1.68519 1.69306 1.74020 1.75146 1.77131 22.24600 22.37626 22.44216 22.49080 22.50900 22.51462 22.53945 22.54265 22.55166 22.56134 22.58135 22.60004 22.62770 22.65311 22.66838 22.67453 22.68293 22.69951 22.76407 22.76913 22.79332 31.49062 41.51074 41.52908 41.54898 41.55900 41.57148 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288938 -0.246694 -0.254332 -0.240704 -0.229986 -0.485315 0.220253 -0.022822 0.172762 0.160241 0.299869 -0.031458 0.158322 0.099131 0.346993 -0.351481 -0.406613 -0.242507 -0.237010 -0.377613 -0.358517 -0.235384 -0.250344 -0.236717 -0.236589 -0.499241 -0.506762 0.360621 0.273793 0.247709 0.231025 0.232658 0.276806 0.267590 0.233912 0.241331 0.232275 0.233532 0.244364 0.227809 0.248365 0.252698 0.244329 0.232640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.288938 -0.246694 -0.254332 -0.240704 -0.229986 -0.124693 0.220253 -0.022822 0.172762 0.160241 0.299869 -0.031458 0.158322 0.099131 0.346993 -0.077688 -0.158905 -0.011482 -0.004352 -0.100807 -0.090927 -0.001472 -0.009013 -0.004442 -0.003058 0.221297 0.222905 0.00000 6.21205614e-01 -6.27518511e-02 3.26295389e-02 4.14062808e+02 -1.10805004e+01 2.50445101e+02 1.10540321e+01 3.26298231e+01 1.57106185e+02 -4.8555 -1.6401 -0.0010 -0.0008 -0.0007 4.8594 15.9997 27.8967 37.8441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9077 27.8862 37.8282 41.2931 44.1615 53.8274 68.1840 82.4914 97.8226 99.4785 107.1269 113.5096 129.8350 135.0080 154.4230 185.5468 192.1237 211.1662 234.3385 244.4552 248.3360 258.7074 288.7006 323.9292 327.9460 379.1675 402.0813 407.6593 409.3582 432.9328 459.7185 480.8456 517.2769 571.0221 608.3106 614.2997 614.3522 643.0449 664.8381 672.4329 684.6047 702.6174 703.0255 726.5419 735.4285 747.3335 753.4675 767.5034 775.5612 788.0544 802.3998 852.9336 863.0447 882.8988 910.3252 929.3530 931.8327 945.3891 979.1163 988.3008 988.9130 989.0911 998.9941 999.4061 1004.5239 1025.2821 1032.1482 1063.1482 1085.2209 1086.1367 1111.1005 1113.1555 1115.0576 1148.2414 1150.9879 1163.8333 1174.2489 1175.7152 1190.0942 1197.1753 1210.7374 1248.9387 1286.6153 1319.7621 1322.7314 1350.4601 1377.0512 1383.3552 1402.2234 1411.1528 1422.0943 1432.1959 1434.2803 1448.6498 1450.0368 1452.4260 1459.4156 1463.9583 1468.8346 1479.2048 1503.7223 1516.1088 1542.7985 1582.6454 1586.2303 1608.5609 1613.1891 1616.0568 1635.7737 3004.3744 3006.0301 3108.8434 3109.5994 3123.4163 3129.8967 3133.1942 3141.3409 3147.1919 3147.4853 3151.9451 3152.0968 3161.7802 3164.4086 3170.9873 3191.2719 3540.8927 5.4682 5.4752 4.6374 5.4050 4.2203 4.9013 4.9663 3.9647 1.9967 1.6106 1.5391 3.5036 3.4239 4.7920 4.8717 5.5086 5.3227 5.6799 5.6524 6.9968 5.7501 6.5922 4.1638 7.2874 6.2468 5.5692 8.0538 2.9284 2.9257 4.6233 7.5855 4.8598 5.7155 5.7287 6.8419 6.4946 6.5041 7.2216 6.7377 7.3074 5.4465 1.8387 1.9789 2.3750 3.8544 1.7085 5.4096 4.2256 4.6743 2.4675 2.9472 1.2459 1.2493 7.1926 8.4229 1.7425 3.0349 1.5998 1.4284 1.4460 5.4154 5.3053 6.2214 1.3450 1.3591 2.3197 2.2452 4.9335 1.6250 1.6562 1.3189 1.3260 3.3199 1.4934 1.4637 3.5778 1.0578 1.0599 1.1201 1.1534 3.0617 3.5036 3.5356 1.3727 1.5142 4.0564 7.2975 8.4167 3.3217 1.4989 1.4468 2.1246 2.3391 2.9175 1.0522 1.0736 1.0527 1.1363 2.6368 2.3128 6.6647 7.1109 5.5718 5.8779 6.0947 6.0061 6.7870 8.7355 10.8470 1.0294 1.0291 1.1045 1.1048 1.0868 1.0853 1.0879 1.0883 1.0994 1.0993 1.1023 1.0951 1.0962 1.0997 1.1011 1.0953 1.0803 0.0008 0.0025 0.0039 0.0054 0.0048 0.0084 0.0136 0.0159 0.0113 0.0094 0.0104 0.0266 0.0340 0.0515 0.0684 0.1117 0.1158 0.1492 0.1829 0.2463 0.2089 0.2600 0.2045 0.4505 0.3958 0.4717 0.7671 0.2867 0.2889 0.5106 0.9445 0.6620 0.9011 1.1006 1.4917 1.4440 1.4463 1.7594 1.7547 1.9468 1.5040 0.5348 0.5763 0.7387 1.2282 0.5622 1.8094 1.4666 1.6565 0.9029 1.1180 0.5340 0.5482 3.3034 4.1125 0.8867 1.5526 0.8424 0.8068 0.8321 3.1203 3.0580 3.6582 0.7915 0.8080 1.4367 1.4092 3.2855 1.1276 1.1511 0.9593 0.9681 2.4320 1.1601 1.1425 2.8552 0.8593 0.8632 0.9347 0.9740 2.6443 3.2199 3.4483 1.4087 1.5609 4.3586 8.1531 9.4899 3.8481 1.7586 1.7239 2.5676 2.8351 3.6074 1.3035 1.3343 1.3210 1.4348 3.3518 2.9816 8.8790 9.6302 7.8138 8.6744 9.0351 9.1562 10.4064 13.4416 17.1004 5.4745 5.4789 6.2895 6.2940 6.2471 6.2641 6.2925 6.3275 6.4158 6.4167 6.4520 6.4107 6.4564 6.4881 6.5235 6.5722 7.9803 3.0594 0.6940 0.0015 2.2325 1.7360 1.8893 0.1589 0.2126 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