Gaussian 09 GINC-KIMIK2031 CBGUSER 000246409 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.1641999999998 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,14,15,12,13,8,9,7,10,11,6,4,5,1,2,3/E:(2,3)(5,6)(14,15)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:42OOOO1O1NCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s8;s9;s12;s13s14;s1;s2;s3;s16;s17;s18;s7;s6;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29556.inp" -scrdir="/scratch/" chk=000246409.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 000246409 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 10 17 11 18 10 11 7 8 23 10 11 22 9 12 13 14 24 15 25 15 26 27 19 28 29 20 30 31 21 32 33 34 35 36 37 38 39 40 41 42 1.3831 1.4588 1.3666 1.4679 1.3667 1.4674 1.2037 1.2051 1.4759 1.4364 1.0398 1.5363 1.5357 1.1327 1.424 1.4009 1.3948 1.3999 1.0897 1.3999 1.0869 1.396 1.0887 1.0888 1.5135 1.1078 1.1019 1.5125 1.1055 1.1041 1.5128 1.1044 1.1058 1.0962 1.1066 1.0949 1.0961 1.1014 1.0987 1.0969 1.0979 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 7 7 8 6 6 6 10 10 11 6 6 9 1 1 8 2 2 4 3 3 5 8 8 14 9 9 15 12 12 15 13 13 14 1 1 1 19 19 28 2 2 2 20 20 30 3 3 3 21 21 32 16 16 16 34 34 35 17 17 17 37 37 38 18 18 18 40 40 41 1 2 3 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 18 8 23 23 10 11 22 11 22 22 9 12 12 8 13 13 4 7 7 5 7 7 14 24 24 15 25 25 15 26 26 14 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.4487 117.9882 118.3382 115.7173 111.3198 111.6558 105.8659 113.4336 110.7841 110.1058 108.4075 108.1406 119.0432 122.2904 118.4326 114.3518 124.0968 121.4375 124.1825 107.2348 128.5771 123.6993 108.1754 128.1123 120.0875 120.0255 119.8849 118.9355 120.4105 120.6525 120.6962 119.3573 119.9461 120.397 119.5274 120.0748 110.8056 99.7615 108.997 112.913 113.3101 110.1934 109.7666 100.4482 108.354 113.48 112.9265 111.0419 109.8142 108.3478 100.4508 112.9329 113.4762 110.9971 112.2431 110.838 111.8581 106.3755 107.9719 107.2666 111.6295 111.3164 111.5727 107.498 107.8299 106.753 111.4204 111.668 111.3157 107.6607 107.3973 107.1491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 8 8 8 23 23 23 7 7 23 23 6 6 11 11 22 22 6 6 10 10 22 22 6 6 12 12 6 6 9 9 1 1 8 8 8 8 24 24 9 9 25 25 12 12 26 26 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 13 19 28 29 4 7 20 30 31 5 7 21 32 33 10 11 22 10 11 22 9 12 9 12 2 4 2 4 2 4 3 5 3 5 3 5 1 13 1 13 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -138.8568 44.9854 63.867 -176.925 -61.4788 -4.0062 176.7907 -75.2619 164.9508 48.4729 -0.9635 -179.7466 77.1817 -46.5875 -163.0141 155.847 -83.3103 38.5242 -75.2747 45.568 167.4025 135.7294 -49.9158 7.0156 -178.6295 -110.5274 70.3159 126.4953 -52.6614 8.3791 -170.7776 169.8757 -8.8375 -71.7022 109.5846 46.5784 -132.1349 -0.3291 175.942 -174.903 1.368 -175.6217 3.8449 -1.2339 178.2327 175.2604 -4.286 -0.6366 179.817 0.4041 -179.8357 -179.0633 0.6969 -0.2324 -179.9047 179.3129 -0.3594 0.3524 -179.9771 -179.4064 0.2641 -75.0674 43.7211 163.383 173.9845 -67.2269 52.4349 47.8137 166.6023 -73.7359 -170.5131 69.3591 -49.7845 -59.0314 -179.1592 61.6972 68.4695 -51.6582 -170.8019 171.6746 51.2415 -68.468 -67.2778 172.2891 52.5796 60.1629 -60.2702 -179.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 252 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 42 42 42 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= 72135 LenC2= 12498 LenP2D= 38921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00251 0.00425 0.00495 0.00588 0.00598 0.00737 0.00766 0.00808 0.00986 0.01570 0.01855 0.01958 0.02074 0.02082 0.02099 0.02111 0.02120 0.02130 0.02169 0.02244 0.02399 0.02909 0.03730 0.04452 0.05082 0.05140 0.05156 0.05527 0.05559 0.05636 0.05666 0.05700 0.05730 0.05857 0.05872 0.05897 0.06013 0.06344 0.06837 0.11619 0.11655 0.11747 0.13751 0.13780 0.13858 0.14625 0.15639 0.15978 0.15987 0.16000 0.16002 0.16002 0.16007 0.16012 0.16025 0.16032 0.16089 0.16104 0.16239 0.17284 0.19080 0.21588 0.21970 0.22074 0.22216 0.22699 0.23448 0.23993 0.24183 0.24995 0.25059 0.25149 0.25365 0.25478 0.26822 0.27530 0.28700 0.29345 0.29740 0.31072 0.31222 0.31300 0.31559 0.32870 0.33012 0.33054 0.33110 0.33209 0.33268 0.33535 0.33610 0.33687 0.33858 0.33962 0.34047 0.34107 0.34243 0.34347 0.34874 0.34963 0.35010 0.35228 0.35498 0.36000 0.36551 0.38513 0.40634 0.41717 0.42061 0.43781 0.45346 0.45901 0.46801 0.47187 0.48517 0.51379 0.51645 0.92447 1.02112 RFO step: Lambda=-2.47998993D-07. 1 2 3 0.00130923 0.00000115 0.00000000 0.00000064 0.00000007 0.00000007 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 A70 A71 A72 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 2.66847 2.78628 2.62983 2.83467 2.61341 2.83614 2.35812 2.36070 2.72699 2.63776 1.93392 2.94555 2.90968 2.09473 2.71150 2.68101 2.65753 2.67498 2.06877 2.68187 2.06819 2.66301 2.07041 2.06904 2.90173 2.08397 2.09423 2.89248 2.08156 2.08670 2.89142 2.08609 2.08093 2.08470 2.08536 2.09049 2.08996 2.08353 2.08550 2.08960 2.08531 2.08384 2.07939 2.03332 2.03662 2.16512 2.05614 2.06183 1.97475 1.89382 1.95612 1.88910 1.86193 1.88518 2.05116 2.16565 2.06636 1.97507 2.19798 2.11003 2.17522 1.91938 2.18850 2.18196 1.92145 2.17972 2.10295 2.09297 2.08718 2.09375 2.10512 2.08431 2.10413 2.08210 2.09695 2.08907 2.08823 2.10589 1.95985 1.80879 1.91498 1.93245 1.95283 1.88852 1.93257 1.80426 1.88896 1.96127 1.94533 1.92541 1.93086 1.88945 1.80213 1.94911 1.96056 1.92523 1.95185 1.92407 1.91780 1.88879 1.89029 1.88956 1.91160 1.93636 1.93816 1.88899 1.88890 1.89855 1.91116 1.93672 1.93625 1.88818 1.88714 1.90308 -3.09885 0.05789 1.37606 -2.82086 -0.80729 -0.00104 3.12705 -1.48753 2.69165 0.64951 -0.00717 3.12350 1.49651 -0.64447 -2.68558 1.32814 -2.85834 -0.77813 -1.82878 0.26793 2.34814 3.09350 -0.04327 -0.03272 3.11370 -2.09304 1.03492 2.09073 -1.06449 0.06588 -3.08935 3.09335 -0.05915 -1.04060 2.09009 0.96909 -2.18341 0.02740 -3.12848 -3.11873 0.00857 3.12339 -0.03254 -0.01334 3.11392 3.12487 -0.02003 -0.00049 3.13779 0.01018 -3.13614 -3.11712 0.01974 -0.00295 3.13993 -3.14127 0.00161 -0.00185 3.13844 -3.13867 0.00162 -1.10683 0.99534 3.07655 -3.11934 -1.01717 1.06403 1.05560 -3.12542 -1.04421 -3.05659 1.14237 -0.97135 -1.04876 -3.13299 1.03648 1.12278 -0.96146 -3.07517 3.05956 0.97638 -1.14203 -1.11781 3.08220 0.96379 1.05587 -1.02730 3.13747 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00004 0.00007 -0.00009 -0.00014 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00003 -0.00002 0.00001 -0.00008 0.00008 0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00007 0.00010 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00007 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00005 0.00001 0.00001 0.00004 0.00003 0.00006 -0.00003 0.00000 -0.00003 -0.00007 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00008 -0.00014 0.00006 -0.00007 0.00004 -0.00006 -0.00009 0.00005 0.00014 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00004 -0.00002 0.00003 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0.00008 0.00008 0.00012 0.00011 0.00014 0.00014 0.00011 0.00010 0.00010 0.00007 0.00016 0.00016 0.00013 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00004 0.00003 0.00007 -0.00026 -0.00027 0.00001 -0.00009 0.00002 0.00005 -0.00015 -0.00002 0.00010 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00005 0.00000 -0.00005 0.00011 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00010 0.00006 -0.00015 -0.00017 -0.00027 0.00045 0.00028 0.00002 -0.00013 -0.00019 -0.00009 0.00011 -0.00011 0.00001 0.00009 -0.00032 0.00037 -0.00005 -0.00002 -0.00004 0.00006 -0.00012 0.00014 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00013 -0.00011 -0.00003 0.00010 -0.00007 0.00005 0.00003 -0.00008 -0.00009 -0.00004 0.00002 -0.00009 0.00019 -0.00001 0.00031 -0.00022 0.00009 -0.00006 -0.00007 -0.00005 0.00005 0.00000 0.00001 -0.00011 -0.00001 0.00007 0.00000 -0.00007 -0.00005 0.00005 -0.00001 0.00008 -0.00010 -0.00004 0.00000 0.00001 -0.00006 0.00020 -0.00015 0.00009 -0.00003 0.00002 -0.00001 0.00008 -0.00228 -0.00232 0.00191 0.00173 0.00171 -0.00037 0.00036 0.00058 0.00062 0.00075 0.00015 -0.00023 -0.00017 -0.00007 -0.00015 -0.00090 -0.00095 -0.00088 0.00037 0.00032 0.00039 0.00055 0.00054 -0.00072 -0.00073 -0.00246 -0.00172 -0.00252 -0.00179 -0.00251 -0.00178 -0.00055 -0.00094 -0.00032 -0.00071 -0.00047 -0.00085 0.00016 0.00020 0.00017 0.00021 -0.00014 -0.00044 -0.00015 -0.00045 -0.00026 0.00001 -0.00031 -0.00004 0.00019 -0.00005 0.00049 0.00025 0.00034 -0.00003 0.00007 -0.00030 -0.00028 0.00009 -0.00004 0.00033 0.00089 0.00091 0.00093 0.00105 0.00107 0.00109 0.00100 0.00101 0.00104 0.00000 0.00008 -0.00015 -0.00011 -0.00004 -0.00026 -0.00028 -0.00021 -0.00043 0.00053 0.00055 0.00041 0.00049 0.00051 0.00037 0.00049 0.00051 0.00037 -0.00005 -0.00003 -0.00005 0.00008 0.00005 0.00005 0.00007 0.00010 -0.00021 -0.00029 0.00000 -0.00012 -0.00005 0.00003 -0.00013 -0.00002 0.00012 -0.00001 -0.00001 -0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00008 0.00000 -0.00004 0.00012 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 0.00001 -0.00002 -0.00003 0.00013 0.00005 -0.00016 -0.00009 -0.00041 0.00051 0.00021 0.00005 -0.00019 -0.00028 -0.00004 0.00026 -0.00010 -0.00003 0.00013 -0.00028 0.00037 -0.00008 -0.00004 -0.00001 0.00006 -0.00013 0.00015 -0.00002 -0.00006 0.00002 0.00003 -0.00003 0.00015 -0.00012 -0.00003 0.00012 -0.00010 0.00007 0.00004 -0.00010 0.00001 -0.00012 0.00002 -0.00016 0.00025 -0.00003 0.00031 -0.00026 0.00008 -0.00005 -0.00006 -0.00002 0.00006 -0.00001 0.00000 -0.00013 -0.00001 0.00009 0.00002 -0.00010 -0.00010 0.00008 -0.00002 0.00012 -0.00014 -0.00007 -0.00001 0.00004 -0.00006 0.00024 -0.00018 0.00009 -0.00004 0.00001 0.00001 0.00010 -0.00078 -0.00063 0.00179 0.00153 0.00144 -0.00078 -0.00010 0.00071 0.00077 0.00088 -0.00026 -0.00054 0.00027 0.00039 0.00029 -0.00005 -0.00023 0.00000 0.00107 0.00089 0.00112 0.00039 0.00039 -0.00073 -0.00073 -0.00113 -0.00044 -0.00113 -0.00044 -0.00127 -0.00058 -0.00078 -0.00106 -0.00067 -0.00094 -0.00073 -0.00100 0.00038 0.00024 0.00038 0.00024 -0.00022 -0.00065 -0.00022 -0.00065 -0.00044 -0.00009 -0.00027 0.00008 0.00023 -0.00004 0.00066 0.00039 0.00028 -0.00010 -0.00007 -0.00045 -0.00026 0.00013 0.00002 0.00040 0.00085 0.00090 0.00092 0.00110 0.00115 0.00117 0.00108 0.00113 0.00115 0.00014 0.00022 -0.00003 -0.00002 0.00006 -0.00019 -0.00013 -0.00005 -0.00030 0.00050 0.00054 0.00037 0.00045 0.00049 0.00032 0.00047 0.00051 0.00034 2.66842 2.78625 2.62979 2.83475 2.61346 2.83619 2.35819 2.36080 2.72678 2.63747 1.93392 2.94543 2.90963 2.09477 2.71138 2.68099 2.65765 2.67497 2.06875 2.68182 2.06815 2.66298 2.07041 2.06905 2.90181 2.08396 2.09419 2.89260 2.08154 2.08669 2.89144 2.08607 2.08094 2.08467 2.08534 2.09045 2.08992 2.08349 2.08547 2.08961 2.08529 2.08381 2.07952 2.03337 2.03646 2.16503 2.05573 2.06235 1.97496 1.89388 1.95592 1.88882 1.86189 1.88543 2.05106 2.16562 2.06649 1.97479 2.19835 2.10995 2.17518 1.91937 2.18856 2.18183 1.92160 2.17970 2.10289 2.09299 2.08721 2.09372 2.10526 2.08420 2.10410 2.08222 2.09685 2.08914 2.08826 2.10578 1.95986 1.80867 1.91500 1.93229 1.95308 1.88849 1.93287 1.80400 1.88904 1.96122 1.94526 1.92539 1.93093 1.88944 1.80213 1.94898 1.96055 1.92533 1.95187 1.92397 1.91770 1.88887 1.89027 1.88967 1.91146 1.93629 1.93815 1.88903 1.88883 1.89879 1.91098 1.93681 1.93621 1.88820 1.88715 1.90319 -3.09963 0.05726 1.37785 -2.81933 -0.80585 -0.00182 3.12695 -1.48681 2.69242 0.65039 -0.00743 3.12297 1.49678 -0.64407 -2.68529 1.32809 -2.85857 -0.77813 -1.82771 0.26881 2.34926 3.09389 -0.04287 -0.03344 3.11298 -2.09417 1.03448 2.08960 -1.06493 0.06461 -3.08993 3.09256 -0.06021 -1.04127 2.08915 0.96836 -2.18441 0.02779 -3.12824 -3.11835 0.00881 3.12317 -0.03319 -0.01356 3.11327 3.12444 -0.02011 -0.00077 3.13787 0.01041 -3.13619 -3.11646 0.02013 -0.00267 3.13983 -3.14134 0.00116 -0.00211 3.13857 -3.13865 0.00202 -1.10598 0.99624 3.07747 -3.11824 -1.01602 1.06520 1.05668 -3.12429 -1.04306 -3.05645 1.14259 -0.97138 -1.04878 -3.13293 1.03629 1.12265 -0.96150 -3.07547 3.06006 0.97692 -1.14166 -1.11736 3.08269 0.96411 1.05634 -1.02680 3.13780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000024 0.007959 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.709835e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 10 17 11 18 10 11 7 8 23 10 11 22 9 12 13 14 24 15 25 15 26 27 19 28 29 20 30 31 21 32 33 34 35 36 37 38 39 40 41 42 1.4121 1.4744 1.3916 1.5 1.383 1.5008 1.2479 1.2492 1.4431 1.3958 1.0234 1.5587 1.5397 1.1085 1.4349 1.4187 1.4063 1.4155 1.0947 1.4192 1.0944 1.4092 1.0956 1.0949 1.5355 1.1028 1.1082 1.5306 1.1015 1.1042 1.5301 1.1039 1.1012 1.1032 1.1035 1.1062 1.106 1.1026 1.1036 1.1058 1.1035 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 10 11 7 7 8 6 6 6 10 10 11 6 6 9 1 1 8 2 2 4 3 3 5 8 8 14 9 9 15 12 12 15 13 13 14 1 1 1 19 19 28 2 2 2 20 20 30 3 3 3 21 21 32 16 16 16 34 34 35 17 17 17 37 37 38 18 18 18 40 40 41 1 2 3 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 18 8 23 23 10 11 22 11 22 22 9 12 12 8 13 13 4 7 7 5 7 7 14 24 24 15 25 25 15 26 26 14 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.1401 116.5005 116.6897 124.0521 117.8079 118.1344 113.145 108.5081 112.0773 108.2372 106.6808 108.0126 117.5229 124.0826 118.394 113.1632 125.9351 120.896 124.6308 109.9724 125.3919 125.017 110.0912 124.8885 120.4902 119.9181 119.5866 119.963 120.6144 119.4224 120.5579 119.2953 120.1462 119.695 119.6466 120.6584 112.291 103.6359 109.7203 110.7212 111.8887 108.204 110.728 103.3763 108.2295 112.3723 111.459 110.3177 110.6303 108.2573 103.2544 111.6758 112.3318 110.3077 111.8326 110.2413 109.8816 108.2195 108.3057 108.2636 109.5264 110.9453 111.0485 108.2312 108.2258 108.7787 109.5015 110.9657 110.9389 108.1849 108.1252 109.0387 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 8 8 8 23 23 23 7 7 23 23 6 6 11 11 22 22 6 6 10 10 22 22 6 6 12 12 6 6 9 9 1 1 8 8 8 8 24 24 9 9 25 25 12 12 26 26 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 13 19 28 29 4 7 20 30 31 5 7 21 32 33 10 11 22 10 11 22 9 12 9 12 2 4 2 4 2 4 3 5 3 5 3 5 1 13 1 13 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -177.5511 3.3166 78.8426 -161.6235 -46.2544 -0.0594 179.1668 -85.2289 154.2203 37.2141 -0.4105 178.9636 85.7435 -36.9252 -153.8722 76.0967 -163.7707 -44.5833 -104.7815 15.3512 134.5385 177.2446 -2.4789 -1.8745 178.4019 -119.9226 59.2964 119.7902 -60.9908 3.7745 -177.0065 177.2357 -3.3892 -59.6219 119.7532 55.5249 -125.1001 1.5701 -179.2486 -178.6902 0.4911 178.9571 -1.8644 -0.7642 178.4142 179.0421 -1.1475 -0.0282 179.7822 0.5833 -179.6877 -178.5979 1.1311 -0.169 179.905 -179.9817 0.0924 -0.1059 179.8193 -179.8326 0.0926 -63.4166 57.0288 176.2732 -178.7252 -58.2798 60.9646 60.4815 -179.0731 -59.8287 -175.1295 65.4528 -55.6541 -60.0894 -179.5071 59.386 64.3303 -55.0873 -176.1942 175.2999 55.9427 -65.4335 -64.0457 176.5971 55.2209 60.497 -58.8602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 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0.10292 1.17442 0.81419 0.75328 0.58985 0.86597 0.75661 0.96565 0.11318 0.04923 0.17630 1.17442 0.81418 0.75338 0.59314 0.90193 0.83943 0.84594 0.15582 0.05775 0.12559 1.17417 0.81433 0.72396 0.69202 0.92449 0.90041 0.91820 0.18960 0.17455 0.20959 1.17419 0.81439 0.72752 0.67185 0.90431 0.89196 0.94146 0.17310 0.15604 0.22892 1.17419 0.81439 0.72761 0.67072 0.93242 0.86905 0.93589 0.21711 0.11742 0.22307 0.49424 0.23380 0.48327 0.19593 0.51899 0.24493 0.51806 0.25123 0.51954 0.25518 0.51934 0.25468 0.51466 0.26489 0.52015 0.28471 0.51497 0.26481 0.51189 0.26147 0.51156 0.25886 0.51453 0.26182 0.51295 0.25605 0.50133 0.20502 0.51208 0.26985 0.51072 0.26748 0.50830 0.23208 0.50932 0.25551 0.51020 0.26495 0.51005 0.25790 0.50885 0.23496 -2.1086 -2.1433 0.1472 3.0103 -108.9313 -119.1424 -118.7878 -4.6722 -6.1687 8.1847 6.6892 -3.5219 -3.1673 -4.6722 -6.1687 8.1847 -16.2300 -76.0401 8.6964 -32.5840 -49.9323 -23.4689 -3.8772 -38.6664 29.3250 -36.7215 -4090.9484 -2758.1287 -1995.9310 503.0612 -53.3203 559.1406 -300.1611 -46.4813 -444.7702 -1087.2797 -986.7975 -764.0798 -68.9852 -56.1879 181.6710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,16,17,18,14,15,12,13,8,9,7,10,11,6,4,5,1,2,3/E:(2,3)(5,6)(14,15)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:42OOOO1O1NCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s8;s9;s12;s13s14;s1;s2;s3;s16;s17;s18;s7;s6;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.918624 0.000000 6.031363 3.439794 0.000000 5.135598 2.338289 3.452472 0.000000 4.339309 4.627096 2.335773 3.775709 0.000000 2.636257 3.459694 3.636633 3.087371 2.734942 0.000000 4.070224 2.418290 2.397146 2.497956 2.476235 1.443059 0.000000 2.376307 3.862523 4.862109 3.882738 4.098055 1.395842 2.507305 0.000000 1.412094 5.250508 6.038794 4.949073 4.820771 2.420383 3.782495 1.434865 0.000000 4.942453 1.391648 2.863015 1.247862 3.502324 2.506043 1.558717 3.262753 4.549018 0.000000 4.672350 3.475597 1.382957 3.060453 1.249228 2.421539 1.539734 3.751622 4.794020 2.510489 0.000000 3.685772 3.479104 5.307353 4.227750 5.109207 2.486094 2.999425 1.418729 2.451060 3.414869 4.472191 0.000000 2.510490 6.092399 7.297332 6.033280 6.207601 3.718484 4.974000 2.471599 1.406306 5.608821 6.112859 2.831948 0.000000 4.226325 4.661346 6.711011 5.464972 6.438132 3.763757 4.412927 2.460587 2.819653 4.743079 5.868971 1.415538 2.445687 0.000000 3.781019 5.849318 7.589704 6.256549 6.908613 4.246007 5.231515 2.851881 2.446498 5.692258 6.570235 2.453146 1.419183 1.409203 0.000000 1.474435 7.372257 7.401224 6.481678 5.521561 4.106354 5.533541 3.748814 2.489107 6.386197 6.024760 4.935210 2.959975 5.183066 4.377681 0.000000 7.041647 1.500044 4.553219 2.788045 5.861733 4.753895 3.821877 5.046013 6.345669 2.459624 4.750995 4.536771 7.064803 5.506808 6.704529 8.447743 0.000000 7.018503 4.857307 1.500819 4.593425 2.792054 4.875767 3.801810 6.181607 7.237842 4.247155 2.455514 6.749026 8.553916 8.150871 8.960190 8.280742 5.816723 0.000000 2.499873 8.214394 7.999459 7.609685 6.110861 4.871427 6.241603 4.453949 3.223954 7.326305 6.656213 5.522233 3.428433 5.636369 4.743818 1.535531 9.417363 8.815227 0.000000 6.971077 2.493640 5.797142 3.347768 6.717153 5.083518 4.539847 5.015055 6.133314 3.223984 5.714615 4.342359 6.608365 4.999193 6.111903 8.269457 1.530634 7.130240 9.317262 0.000000 7.454939 5.826759 2.492342 5.874232 3.356908 5.485807 4.536671 6.709209 7.690237 5.331513 3.224276 7.270607 8.963252 8.611029 9.377280 8.638375 6.936049 1.530073 8.915168 8.243507 0.000000 4.645991 2.366351 2.608886 3.328323 3.185611 2.124524 1.108484 2.770710 4.127190 2.156441 2.157562 2.845156 5.149312 4.196845 5.180017 6.093639 3.866234 4.046222 6.605286 4.647099 4.526517 0.000000 2.202992 4.296594 3.853446 3.448105 2.309610 1.023384 2.123115 2.083955 2.568498 3.154752 2.491325 3.385632 3.971456 4.544485 4.781873 3.579820 5.532293 4.860729 4.402721 5.879531 5.447527 2.939551 0.000000 4.556547 2.592529 4.786865 3.871182 5.075391 2.754974 2.698908 2.181871 3.448922 2.883479 4.209226 1.094745 3.926472 2.175422 3.439614 5.895046 3.669591 6.274391 6.493465 3.663456 6.841636 2.316075 3.765924 0.000000 2.799706 7.148993 8.205691 6.922265 6.909521 4.596917 5.931144 3.466252 2.177867 6.592099 6.961541 3.926351 1.094439 3.433617 2.176669 2.662295 8.096932 9.394778 2.977008 7.586327 9.766420 6.162323 4.669613 5.020822 0.000000 5.321177 4.867037 7.251380 6.015086 7.263617 4.653233 5.071826 3.446827 3.915250 5.237323 6.567278 2.172979 3.441242 1.095611 2.176459 6.260839 5.539080 8.723414 6.662444 4.931422 9.175361 4.699135 5.511207 2.492224 4.341081 0.000000 4.681074 6.780948 8.659069 7.261446 7.994840 5.340622 6.308313 3.946758 3.435228 6.715629 7.659177 3.448177 2.179467 2.181320 1.094888 5.040565 7.536924 10.038401 5.272502 6.812818 10.427677 6.206800 5.855599 4.346271 2.498405 2.517738 0.000000 2.038813 7.741407 7.454297 6.552923 5.395082 4.457592 5.814678 4.402226 3.323371 6.618585 6.074817 5.697712 3.981336 6.101153 5.388018 1.102788 8.783006 8.182755 2.184558 8.680252 8.586745 6.511890 3.725713 6.577480 3.715541 7.189830 6.083689 0.000000 2.122458 7.666055 8.118310 6.777790 6.369525 4.654804 6.091316 4.060240 2.694703 6.752646 6.759858 5.066078 2.728987 5.077940 4.094978 1.108221 8.611822 9.088883 2.203365 8.235794 9.542976 6.647100 4.269620 6.084692 2.178155 6.106868 4.600099 1.791057 0.000000 7.890525 2.056205 4.879588 3.777845 6.491885 5.506153 4.446556 5.769802 7.123953 3.278367 5.303111 5.105449 7.788572 6.006943 7.302400 9.319109 1.101515 6.079804 10.193041 2.199920 7.085959 4.249072 6.336813 4.113459 8.850849 5.881973 8.086945 9.702195 9.512012 0.000000 7.317385 2.122684 4.428934 2.476743 5.747549 5.048616 4.074755 5.557120 6.808189 2.579517 4.718191 5.286379 7.650093 6.343308 7.449572 8.705316 1.104235 5.516537 9.763455 2.190623 6.793499 4.338612 5.674900 4.510504 8.641416 6.486281 8.325733 8.907525 8.901979 1.810346 0.000000 6.780314 5.324653 2.123480 4.553935 2.483320 4.902154 4.048495 6.279928 7.193686 4.464795 2.577763 7.033878 8.565642 8.438143 9.121717 7.950330 6.238987 1.103913 8.562535 7.450555 2.192596 4.545326 4.676962 6.688054 9.329402 9.108458 10.214348 7.713534 8.771282 6.656862 5.822049 0.000000 7.908873 4.947092 2.054968 4.809839 3.779254 5.632582 4.418502 6.896764 8.041405 4.534493 3.269822 7.322439 9.328218 8.723420 9.634369 9.213030 5.673901 1.101182 9.815213 7.089177 2.198668 4.600735 5.716000 6.722131 10.214763 9.204886 10.702253 9.122573 9.967481 5.814300 5.269045 1.809699 0.000000 2.816886 8.095257 8.165486 7.788909 6.497999 4.932997 6.272271 4.262177 3.038054 7.368315 6.871086 5.104561 2.896977 5.012061 4.047051 2.198820 9.306249 9.095719 1.103176 9.144931 9.148439 6.472750 4.682286 6.107482 2.428176 5.967827 4.468791 3.111495 2.575476 10.013802 9.770667 8.970027 10.070135 0.000000 2.743949 8.161430 7.510049 7.576378 5.548743 4.745723 6.004699 4.588537 3.603813 7.236521 6.201194 5.734033 4.096425 6.049299 5.353097 2.179021 9.453848 8.195965 1.103527 9.531561 8.162130 6.342669 4.187494 6.601344 3.863474 7.076211 5.986954 2.517444 3.112829 10.187648 9.761003 7.939594 9.237772 1.787741 0.000000 3.446991 9.271878 9.026499 8.563382 7.050613 5.927059 7.308658 5.504571 4.210569 8.354386 7.673545 6.549920 4.239412 6.560498 5.540627 2.176459 10.439571 9.782245 1.106238 10.282062 9.866250 7.703952 5.404214 7.547681 3.562782 7.563076 5.925557 2.530497 2.543518 11.241717 10.760539 9.466408 10.795054 1.790912 1.790720 0.000000 7.995273 3.446692 6.655031 4.163010 7.686883 6.164033 5.589889 6.097321 7.168121 4.201019 6.682015 5.399987 7.579675 5.943897 7.029717 9.256753 2.167395 7.910046 10.348685 1.105959 9.079085 5.698028 6.927490 4.725849 8.524600 5.772230 7.648538 9.641617 9.164590 2.538800 2.554250 8.226976 7.750461 10.180611 10.594103 11.290191 0.000000 6.291127 2.803325 5.828575 2.876113 6.386389 4.661712 4.360559 4.583581 5.554292 3.046004 5.530638 4.136739 6.059279 4.801324 5.729569 7.522058 2.182897 7.146222 8.676798 1.102559 8.317981 4.698735 5.347364 3.699427 6.970776 4.925632 6.459828 7.873113 7.432728 3.112875 2.515587 7.311503 7.209872 8.584515 8.948212 9.593120 1.789344 0.000000 6.881908 2.727626 6.157502 4.019269 7.024750 5.095401 4.665106 4.770399 5.865532 3.620288 6.002566 3.830872 6.158970 4.273806 5.462897 8.155910 2.184984 7.574417 9.088647 1.103599 8.540965 4.574509 5.988508 3.137876 7.155078 4.029586 6.077622 8.696472 8.082907 2.556324 3.108485 7.973439 7.612153 8.790219 9.345912 10.060631 1.790126 1.793590 0.000000 8.360283 6.812404 3.445684 6.730327 4.171221 6.500664 5.582656 7.757607 8.691054 6.298348 4.200067 8.361781 9.986661 9.706771 10.449000 9.479499 7.833814 2.166441 9.736113 9.182087 1.105767 5.622971 6.377762 7.937290 10.756412 10.279948 11.502907 9.342031 10.414737 7.959007 7.597369 2.554387 2.539620 10.032848 8.930080 10.640038 9.970406 9.252326 9.537325 0.000000 7.852702 5.690852 2.726584 6.170799 4.029500 5.733417 4.671761 6.830860 7.906931 5.452193 3.622033 7.194655 9.094726 8.487804 9.356547 9.092194 6.798808 2.183372 9.301317 8.143604 1.103501 4.402203 5.872259 6.661036 9.954067 8.941356 10.371817 9.161911 9.965430 6.791141 6.780970 3.109001 2.550489 9.409785 8.574154 10.294801 8.964326 8.353619 8.347913 1.789429 0.000000 6.762470 6.049060 2.801367 5.992111 2.887815 5.064445 4.365177 6.257242 7.093800 5.421589 3.050060 6.949906 8.362901 8.245064 8.880210 7.856672 7.295665 2.182443 8.020148 8.482781 1.102719 4.391488 4.911463 6.672385 9.095226 8.891602 9.920497 7.801346 8.814470 7.542326 7.230061 2.519019 3.111901 8.277384 7.209350 8.941484 9.397822 8.464789 8.707316 1.788121 1.796550 0.000000 0.3417154 0.1984304 0.1405533 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 72135 LenC2= 12199 LenP2D= 37737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.93D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1013.30896804951 -1013.24685694550 0.062111104012 -1013.59543558166 -0.348578636164 -1013.58523624423 0.010199337436 -1013.72761233712 -0.142376092892 -1013.76859281989 -0.040980482773 -1013.76919648914 -0.000603669247 -1013.76951237861 -0.000315889474 -1013.76952485688 -0.000012478270 -1013.76946792720 0.000056929681 -1013.76946780995 0.000000117258 -1013.76946839806 -0.000000588112 -1013.76946846812 -0.000000070066 -1013.76946852800 -0.000000059875 -1013.76946852895 -0.000000000948 -1013.76946852906 -0.000000000116 -1013.76946852903 0.000000000035 -1013.76946853 17 1.009963822817e+03 -5.892427362651e+03 2.107319028050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.29593353e-01 -8.43244824e-01 5.79145238e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003686209 0.013295568 -0.001159657 -0.000031274 -0.011209349 0.014799289 -0.010238595 0.006604278 0.016181177 -0.001068700 0.043330283 -0.056862049 0.040276664 -0.008996426 -0.053928501 0.003177987 -0.016626630 -0.008912154 0.005588260 0.003261890 0.012209541 -0.000891769 0.014236810 -0.004747856 -0.007868839 0.004993503 0.007495408 0.000047487 -0.048661282 0.043757650 -0.025747046 0.010610017 0.047585293 -0.005900921 -0.000372194 0.003440313 0.001872072 -0.001380185 -0.001331176 -0.004576351 -0.004473013 0.009247282 0.009853739 -0.008765769 0.003364109 0.002994858 0.012829108 -0.008052516 -0.008519192 -0.002823475 0.005944550 -0.011103794 0.003098177 -0.000984437 -0.011468888 -0.004419125 -0.004062215 0.007745671 0.009196787 -0.001626331 0.006171288 -0.009415760 -0.001930010 0.003764043 0.011761978 -0.017595786 0.001292398 -0.001159447 0.007555359 -0.002425162 0.001251966 0.002961891 0.004720516 -0.000986662 -0.002291842 -0.000636975 -0.001950908 0.004157098 0.003104789 -0.002793019 0.002004660 0.004100908 -0.007752398 -0.004158899 0.004234165 -0.001368544 -0.003956743 -0.002446814 0.007090580 -0.001863302 -0.001210037 0.002560609 0.000830937 -0.001295135 -0.002189685 -0.001492251 0.000499347 -0.004344332 -0.006714902 0.002199982 -0.004271687 0.003633449 0.003476688 0.001636472 -0.000639456 0.004346668 -0.002057228 -0.006035506 -0.004368631 0.003956586 0.002096155 -0.001009194 -0.000072166 -0.002039257 0.000299792 -0.002566845 0.004080234 -0.003916154 -0.002308620 -0.003649482 -0.002670788 0.000000616 0.004300094 0.001313146 0.001249521 -0.001610161 0.056862049 0.013014847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.79446401555 -1013.79454882291 -0.000084807357 -1013.79454814695 0.000000675954 -1013.79464507488 -0.000096927926 -1013.79464286770 0.000002207182 -1013.79464578786 -0.000002920164 -1013.79464578196 0.000000005896 -1013.79464579405 -0.000000012082 -1013.79464579535 -0.000000001304 -1013.79464579557 -0.000000000221 -1013.79464579564 -0.000000000069 -1013.79464580 11 1.008974899165e+03 -5.796902360799e+03 2.060205792613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.818601 -18.810958 -18.782523 -18.776574 -18.764887 -14.005141 -10.044532 -10.032199 -9.970307 -9.965810 -9.959206 -9.952755 -9.948947 -9.937261 -9.900823 -9.893975 -9.893918 -9.890509 -9.888240 -9.887458 -9.886824 -1.023876 -1.010503 -0.956782 -0.947030 -0.935577 -0.856266 -0.759232 -0.724936 -0.706084 -0.697638 -0.682132 -0.657486 -0.637333 -0.605714 -0.585679 -0.579783 -0.537809 -0.532225 -0.514834 -0.498727 -0.486104 -0.472336 -0.466686 -0.449061 -0.440161 -0.424790 -0.420908 -0.413845 -0.411887 -0.400024 -0.398323 -0.392020 -0.387105 -0.383072 -0.378124 -0.365647 -0.363459 -0.355021 -0.348938 -0.345124 -0.341865 -0.334090 -0.330205 -0.328723 -0.324929 -0.314374 -0.304623 -0.300110 -0.295206 -0.271288 -0.269869 -0.265205 -0.260551 -0.258521 -0.245891 -0.230487 -0.193863 -0.154502 -0.064266 -0.047311 -0.016028 -0.006184 0.036561 0.052095 0.054365 0.081358 0.092561 0.094632 0.097744 0.100634 0.102301 0.109445 0.118417 0.122925 0.126297 0.133457 0.141033 0.145756 0.147064 0.153104 0.155000 0.157606 0.161709 0.166318 0.168371 0.170875 0.181270 0.186513 0.188165 0.190621 0.194982 0.198067 0.200941 0.208797 0.216439 0.225027 0.232305 0.239144 0.244107 0.250972 0.251794 0.257191 0.263168 0.267403 0.270932 0.274666 0.277936 0.282000 0.289160 0.293974 0.296865 0.300559 0.309920 0.314353 0.322147 0.327062 0.331562 0.348272 0.358219 0.360508 0.370945 0.381717 0.384891 0.387080 0.393617 0.402047 0.410977 0.415265 0.426987 0.432657 0.434760 0.443771 0.444672 0.450923 0.459547 0.473291 0.479334 0.485767 0.496059 0.506317 0.512319 0.524633 0.542158 0.560366 0.579944 0.600743 0.625417 0.630504 0.640208 0.647633 0.663155 0.671929 0.698509 0.718302 0.734625 0.746604 0.775521 0.781548 0.802177 0.807210 0.826814 0.838127 0.843679 0.862988 0.873528 0.877402 0.882947 0.894533 0.903790 0.914591 0.930489 0.936231 0.951636 0.954792 0.985709 0.991163 0.999841 1.018991 1.032812 1.041313 1.049147 1.062371 1.073020 1.074370 1.077597 1.084322 1.089713 1.094342 1.097346 1.117515 1.127541 1.140436 1.149872 1.187030 1.231048 1.232883 1.241582 1.248984 1.266796 1.309002 1.351985 1.378558 1.461810 1.507335 1.602679 1.660054 1.696943 1.735079 1.769822 1.822250 22.291218 22.375647 22.478638 22.488563 22.491948 22.505748 22.563630 22.602044 22.605404 22.612543 22.618737 22.630380 22.681691 22.709389 22.797210 31.566389 41.496917 41.500846 41.534122 41.561089 41.578344 29.115511 29.115613 29.116472 29.116864 29.116712 22.045390 15.955906 15.956545 15.956096 15.959583 15.959601 15.959832 15.955654 15.955478 15.956809 15.956789 15.954880 15.956805 15.955929 15.954785 15.956269 2.471738 2.507634 2.504325 2.804772 2.818236 1.901291 1.572460 1.582724 1.551859 1.538430 1.617734 1.653619 1.708830 1.649033 1.597730 1.540725 1.534993 1.450602 1.687787 1.652063 1.476336 1.379929 1.355859 1.593937 1.379085 1.918446 1.360880 1.386470 1.574333 1.570593 1.521908 1.511896 1.420895 1.407047 1.575504 1.390490 1.462659 1.350343 1.267812 1.239339 1.563106 1.201605 1.440320 1.359252 1.428166 1.272781 1.818527 1.656421 1.609322 2.045548 2.235622 1.686286 2.149425 1.711284 2.417718 2.237035 1.510439 1.676725 2.359463 2.354470 1.523734 1.592543 2.249927 2.108693 2.144006 1.403662 1.229364 1.195654 1.138568 1.084224 1.219551 1.405100 1.354178 1.583978 1.766967 1.335216 1.728587 1.132233 1.482789 1.149280 1.222985 1.267565 1.249050 1.245845 1.188553 1.268309 1.477285 1.354410 1.630838 1.652179 1.558741 1.396361 1.569561 1.596325 1.667391 1.445371 1.423340 1.528985 1.419469 1.259933 1.351841 1.860716 1.546257 1.405794 1.470006 1.511197 1.384628 1.500088 1.460106 1.551677 1.910945 1.663886 1.930626 1.969590 2.064838 1.685013 1.814290 1.551355 1.822083 1.812939 1.877581 1.717315 1.713971 1.838880 1.968170 1.915527 2.244911 2.261055 2.035294 2.058759 2.157349 2.099334 1.987523 2.153486 2.223151 1.737901 2.092092 2.435956 2.638481 2.389692 2.055336 2.305148 2.155099 2.150591 1.932439 2.274046 2.511890 2.859439 1.797202 2.231173 2.497340 1.886844 2.666773 2.872418 2.540348 2.680674 2.644916 2.566313 2.717554 2.666680 2.818328 2.745280 2.728884 2.790966 2.876368 2.818565 2.794187 2.699594 2.877566 2.831824 2.819999 2.837978 2.812444 3.001458 2.916624 2.891426 2.866807 2.882009 2.734713 2.759578 2.803004 2.717680 2.736373 2.554911 2.616318 2.599362 2.617543 2.684209 2.610905 2.761671 2.727228 2.690038 2.887736 2.680878 2.915233 2.808860 3.007619 2.903795 2.774412 2.898009 2.950809 3.028920 3.246215 3.069786 4.038243 5.094087 5.076707 5.214633 5.357229 5.412287 57.410031 57.403257 57.406241 57.403623 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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 H 1S 2S 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 41 H 1S 2S 42 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 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 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S 1.13229 0.85942 0.93799 0.91148 1.11690 1.31248 1.00741 0.32960 0.48702 0.21971 1.13243 0.85925 0.95284 0.90026 1.20812 1.13702 1.06439 0.42789 0.34833 0.23627 1.13240 0.85927 0.95199 0.89611 0.99710 1.23686 1.18215 0.15697 0.45511 0.38399 1.13254 0.85913 0.97909 0.84656 1.05132 1.13089 1.19296 0.38345 0.27324 0.36655 1.13254 0.85914 0.97732 0.85717 1.26538 1.03881 1.07093 0.42246 0.37150 0.22894 1.15900 0.83127 0.80610 0.74585 0.91585 1.22977 0.99951 0.08244 0.49046 0.18125 1.17425 0.81400 0.72624 0.66628 0.81393 0.89051 0.93103 0.02607 0.11316 0.12355 1.17434 0.81402 0.76312 0.32499 0.85996 0.81689 0.91387 -0.06942 0.19825 -0.07507 1.17438 0.81394 0.76750 0.31803 0.95016 0.85198 0.74831 -0.03059 0.20751 -0.02226 1.17467 0.81389 0.80779 0.24615 0.73803 0.89862 0.78815 0.14938 0.04404 0.05317 1.17461 0.81386 0.80069 0.26922 0.81754 0.74441 0.87634 0.07067 0.16639 0.07661 1.17430 0.81413 0.74581 0.52984 0.94006 0.80942 0.89135 0.12078 0.27568 0.04354 1.17431 0.81415 0.74712 0.51225 0.91745 0.80487 0.91645 0.11560 0.28558 0.04133 1.17439 0.81414 0.75060 0.53536 0.90789 0.77145 0.93086 -0.03028 0.25791 0.14588 1.17437 0.81418 0.74827 0.53484 0.92586 0.78706 0.90242 0.08511 0.26007 0.04505 1.17443 0.81420 0.74860 0.60932 0.76328 0.92148 0.89140 0.09462 0.09896 0.16115 1.17445 0.81419 0.75170 0.60691 0.90231 0.74178 0.92750 0.12389 0.07475 0.14774 1.17445 0.81418 0.75243 0.60814 0.82039 0.90525 0.84496 0.12188 0.08240 0.13188 1.17423 0.81439 0.72707 0.67681 0.91733 0.86779 0.93183 0.20822 0.12262 0.23241 1.17422 0.81440 0.72759 0.67759 0.88816 0.90271 0.92918 0.14998 0.17638 0.21844 1.17422 0.81441 0.72776 0.67544 0.93580 0.85178 0.93272 0.22809 0.10213 0.21957 0.50419 0.21634 0.47727 0.15732 0.51578 0.22862 0.51643 0.25548 0.51689 0.26501 0.51650 0.26317 0.51588 0.25391 0.51526 0.28470 0.51595 0.25911 0.51044 0.25422 0.51029 0.25091 0.51554 0.25612 0.51020 0.24774 0.50829 0.25572 0.50746 0.27905 0.50683 0.27704 0.50759 0.23619 0.50836 0.26413 0.50658 0.27237 0.50830 0.26141 0.50824 0.24015 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.314303 -0.266801 -0.251948 -0.215725 -0.224182 -0.441494 -0.279036 0.279054 0.221040 0.286119 0.189661 -0.344908 -0.329120 -0.258193 -0.277222 -0.277445 -0.265224 -0.255977 -0.672698 -0.658658 -0.661913 0.279470 0.365413 0.255603 0.228085 0.218100 0.220331 0.230211 0.200035 0.224940 0.235332 0.238796 0.228337 0.242051 0.235995 0.213482 0.216123 0.256218 0.227507 0.221045 0.230291 0.251606 0.00000 -6.10603412e-01 -3.83873719e-01 2.76125113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5520 -0.9757 0.7018 1.9630 -93.8722 -124.5356 -117.4285 1.0480 -6.5532 10.6085 18.0732 -12.5901 -5.4831 1.0480 -6.5532 10.6085 7.9430 -78.3128 51.4597 -18.9740 -47.3450 -48.1193 12.5630 -10.5563 30.7992 -24.9110 -5405.6058 -1775.8093 -2331.2911 200.2590 -25.4201 123.3328 -576.5287 -131.3220 -624.4030 -1288.8538 -1224.5742 -662.2417 -98.9803 -94.4918 20.6499 0 -1013.7946458 7.731E-9 3.548E-5 13.4369946,-9.3604636,-4.076531,0.7791726,-4.8721603,7.8871454 C01 [X(C15H21N1O5)] -0.6106034 -0.3838737 0.2761251 @ -0.000036329 -0.000002846 0.000045439 -0.000068337 -0.000049467 -0.000048450 -0.000010984 0.000003973 0.000019555 -0.000047232 0.000023471 -0.000029200 0.000006651 -0.000012154 -0.000069579 0.000148550 -0.000028724 0.000163758 0.000035671 -0.000018576 -0.000084784 -0.000061406 -0.000002211 -0.000063660 -0.000045240 0.000005907 -0.000093949 0.000093213 -0.000031667 0.000031181 0.000011766 0.000036656 0.000086185 -0.000018116 -0.000016444 -0.000012097 0.000028691 -0.000026107 0.000066827 -0.000010083 -0.000024193 0.000007468 -0.000003023 0.000046032 -0.000038034 0.000021190 0.000018976 0.000023374 0.000008596 0.000010637 -0.000011862 -0.000005980 0.000025602 -0.000029054 0.000009081 -0.000054268 -0.000019839 0.000057597 0.000055902 0.000014115 0.000009765 -0.000020004 0.000017203 0.000023759 0.000015577 0.000017398 -0.000079574 0.000018396 -0.000024655 0.000002844 0.000024230 -0.000002582 -0.000007011 0.000014262 0.000026130 0.000015913 0.000001138 0.000004086 -0.000003357 -0.000011775 0.000016265 -0.000010507 -0.000008764 0.000007184 -0.000012770 0.000004065 -0.000007266 0.000011153 -0.000011573 -0.000006898 -0.000001269 0.000006884 0.000009939 0.000002523 -0.000018073 0.000000272 -0.000000869 -0.000002524 0.000006839 -0.000002621 -0.000003221 -0.000012411 -0.000000705 0.000013906 -0.000005948 -0.000003598 0.000009730 0.000016903 0.000000187 -0.000019028 -0.000002485 -0.000022850 0.000002076 -0.000003342 -0.000022611 0.000006315 0.000007711 -0.000001590 0.000009294 -0.000009146 -0.000006806 -0.000000272 -0.000009725 -0.000004283 0.000008862 -0.000002864 274.1641999999998 AuxInfo=1/0/N:19,20,21,16,17,18,14,15,12,13,8,9,7,10,11,6,4,5,1,2,3/E:(2,3)(5,6)(14,15)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:42OOOO1O1NCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s8;s9;s12;s13s14;s1;s2;s3;s16;s17;s18;s7;s6;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000246409 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,14,15,12,13,8,9,7,10,11,6,4,5,1,2,3/E:(2,3)(5,6)(14,15)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:42OOOO1O1NCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s8;s9;s12;s13s14;s1;s2;s3;s16;s17;s18;s7;s6;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30617.inp" -scrdir="/scratch/" chk=000246409-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 000246409 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000048 0.101371 0.026688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.801336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.9270094832 252 588 252 79 79 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 42 42 42 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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,16,17,18,14,15,12,13,8,9,7,10,11,6,4,5,1,2,3/E:(2,3)(5,6)(14,15)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:42OOOO1O1NCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s8;s9;s12;s13s14;s1;s2;s3;s16;s17;s18;s7;s6;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.918624 0.000000 6.031362 3.439794 0.000000 5.135598 2.338289 3.452472 0.000000 4.339308 4.627096 2.335773 3.775708 0.000000 2.636257 3.459695 3.636633 3.087371 2.734942 0.000000 4.070223 2.418290 2.397146 2.497956 2.476235 1.443059 0.000000 2.376307 3.862524 4.862109 3.882737 4.098054 1.395842 2.507304 0.000000 1.412094 5.250508 6.038794 4.949073 4.820772 2.420384 3.782495 1.434866 0.000000 4.942453 1.391648 2.863014 1.247861 3.502323 2.506043 1.558717 3.262753 4.549019 0.000000 4.672350 3.475597 1.382957 3.060452 1.249227 2.421540 1.539735 3.751623 4.794022 2.510488 0.000000 3.685772 3.479105 5.307353 4.227750 5.109207 2.486094 2.999425 1.418729 2.451060 3.414870 4.472192 0.000000 2.510490 6.092399 7.297332 6.033280 6.207600 3.718484 4.973999 2.471599 1.406305 5.608822 6.112859 2.831948 0.000000 4.226325 4.661346 6.711011 5.464971 6.438132 3.763757 4.412927 2.460588 2.819653 4.743079 5.868972 1.415537 2.445688 0.000000 3.781019 5.849318 7.589703 6.256549 6.908612 4.246006 5.231514 2.851881 2.446497 5.692257 6.570236 2.453146 1.419184 1.409203 0.000000 1.474435 7.372257 7.401223 6.481677 5.521561 4.106353 5.533541 3.748814 2.489108 6.386197 6.024761 4.935210 2.959975 5.183066 4.377681 0.000000 7.041647 1.500043 4.553220 2.788045 5.861733 4.753895 3.821877 5.046013 6.345669 2.459624 4.750995 4.536771 7.064803 5.506807 6.704528 8.447742 0.000000 7.018502 4.857308 1.500820 4.593425 2.792054 4.875768 3.801811 6.181607 7.237843 4.247154 2.455513 6.749026 8.553916 8.150871 8.960190 8.280741 5.816724 0.000000 2.499873 8.214394 7.999458 7.609684 6.110860 4.871426 6.241603 4.453949 3.223954 7.326305 6.656214 5.522232 3.428433 5.636369 4.743818 1.535532 9.417363 8.815226 0.000000 6.971077 2.493640 5.797142 3.347769 6.717153 5.083519 4.539848 5.015055 6.133314 3.223985 5.714615 4.342360 6.608366 4.999194 6.111903 8.269458 1.530634 7.130240 9.317262 0.000000 7.454939 5.826760 2.492342 5.874233 3.356909 5.485807 4.536671 6.709209 7.690238 5.331513 3.224277 7.270608 8.963253 8.611029 9.377280 8.638376 6.936050 1.530073 8.915168 8.243508 0.000000 4.645992 2.366351 2.608886 3.328323 3.185611 2.124525 1.108485 2.770710 4.127190 2.156441 2.157563 2.845156 5.149312 4.196845 5.180017 6.093639 3.866234 4.046222 6.605286 4.647099 4.526518 0.000000 2.202991 4.296594 3.853446 3.448105 2.309610 1.023384 2.123115 2.083955 2.568499 3.154752 2.491325 3.385632 3.971456 4.544485 4.781872 3.579819 5.532293 4.860729 4.402721 5.879531 5.447527 2.939552 0.000000 4.556547 2.592529 4.786864 3.871182 5.075391 2.754974 2.698908 2.181870 3.448921 2.883478 4.209227 1.094745 3.926472 2.175421 3.439613 5.895046 3.669590 6.274391 6.493464 3.663456 6.841637 2.316075 3.765924 0.000000 2.799706 7.148993 8.205691 6.922264 6.909520 4.596917 5.931143 3.466252 2.177867 6.592100 6.961541 3.926350 1.094439 3.433618 2.176669 2.662295 8.096932 9.394778 2.977008 7.586327 9.766420 6.162323 4.669613 5.020822 0.000000 5.321177 4.867037 7.251379 6.015086 7.263616 4.653233 5.071826 3.446827 3.915250 5.237323 6.567278 2.172978 3.441242 1.095611 2.176459 6.260839 5.539080 8.723413 6.662444 4.931422 9.175361 4.699134 5.511207 2.492224 4.341081 0.000000 4.681074 6.780949 8.659069 7.261446 7.994840 5.340622 6.308313 3.946759 3.435228 6.715629 7.659178 3.448177 2.179468 2.181321 1.094889 5.040566 7.536924 10.038401 5.272502 6.812819 10.427678 6.206801 5.855600 4.346271 2.498406 2.517739 0.000000 2.038813 7.741408 7.454297 6.552924 5.395082 4.457592 5.814678 4.402226 3.323371 6.618586 6.074818 5.697713 3.981336 6.101154 5.388019 1.102788 8.783006 8.182755 2.184558 8.680253 8.586745 6.511891 3.725713 6.577480 3.715542 7.189830 6.083690 0.000000 2.122459 7.666055 8.118310 6.777791 6.369524 4.654804 6.091316 4.060240 2.694703 6.752647 6.759859 5.066079 2.728987 5.077941 4.094978 1.108220 8.611822 9.088883 2.203365 8.235795 9.542976 6.647101 4.269620 6.084692 2.178156 6.106869 4.600099 1.791057 0.000000 7.890525 2.056205 4.879589 3.777845 6.491886 5.506153 4.446557 5.769803 7.123954 3.278368 5.303111 5.105450 7.788573 6.006943 7.302400 9.319109 1.101516 6.079805 10.193041 2.199921 7.085960 4.249073 6.336813 4.113459 8.850850 5.881973 8.086945 9.702196 9.512013 0.000000 7.317385 2.122685 4.428935 2.476744 5.747549 5.048617 4.074756 5.557121 6.808189 2.579518 4.718191 5.286380 7.650094 6.343308 7.449572 8.705316 1.104235 5.516538 9.763455 2.190623 6.793500 4.338612 5.674900 4.510505 8.641417 6.486281 8.325733 8.907525 8.901980 1.810346 0.000000 6.780314 5.324653 2.123480 4.553935 2.483321 4.902155 4.048495 6.279928 7.193687 4.464795 2.577763 7.033879 8.565642 8.438143 9.121717 7.950330 6.238988 1.103913 8.562535 7.450556 2.192596 4.545326 4.676963 6.688054 9.329403 9.108458 10.214349 7.713535 8.771283 6.656863 5.822050 0.000000 7.908873 4.947092 2.054969 4.809839 3.779255 5.632582 4.418503 6.896764 8.041406 4.534493 3.269822 7.322440 9.328219 8.723420 9.634369 9.213030 5.673901 1.101183 9.815213 7.089177 2.198668 4.600735 5.716000 6.722131 10.214763 9.204886 10.702254 9.122573 9.967481 5.814300 5.269046 1.809699 0.000000 2.816886 8.095257 8.165486 7.788909 6.497999 4.932997 6.272270 4.262177 3.038054 7.368315 6.871086 5.104561 2.896976 5.012062 4.047051 2.198820 9.306249 9.095719 1.103175 9.144932 9.148439 6.472751 4.682286 6.107482 2.428175 5.967828 4.468792 3.111495 2.575475 10.013803 9.770668 8.970028 10.070135 0.000000 2.743949 8.161431 7.510049 7.576378 5.548743 4.745723 6.004699 4.588537 3.603813 7.236521 6.201194 5.734032 4.096425 6.049299 5.353096 2.179021 9.453848 8.195965 1.103526 9.531562 8.162130 6.342670 4.187494 6.601343 3.863473 7.076211 5.986954 2.517444 3.112828 10.187648 9.761004 7.939595 9.237773 1.787740 0.000000 3.446991 9.271879 9.026499 8.563382 7.050613 5.927059 7.308658 5.504571 4.210570 8.354386 7.673545 6.549920 4.239412 6.560498 5.540627 2.176459 10.439571 9.782245 1.106238 10.282063 9.866250 7.703953 5.404214 7.547681 3.562782 7.563076 5.925558 2.530497 2.543517 11.241718 10.760540 9.466408 10.795055 1.790911 1.790720 0.000000 7.995273 3.446692 6.655031 4.163010 7.686883 6.164033 5.589889 6.097321 7.168121 4.201020 6.682015 5.399988 7.579675 5.943897 7.029716 9.256753 2.167395 7.910046 10.348685 1.105958 9.079086 5.698028 6.927490 4.725849 8.524600 5.772230 7.648539 9.641617 9.164591 2.538800 2.554249 8.226977 7.750461 10.180612 10.594103 11.290191 0.000000 6.291127 2.803325 5.828575 2.876113 6.386389 4.661712 4.360559 4.583581 5.554292 3.046004 5.530638 4.136739 6.059279 4.801324 5.729568 7.522057 2.182897 7.146222 8.676798 1.102559 8.317982 4.698735 5.347363 3.699426 6.970776 4.925632 6.459828 7.873113 7.432728 3.112875 2.515587 7.311503 7.209872 8.584515 8.948212 9.593120 1.789344 0.000000 6.881907 2.727626 6.157502 4.019269 7.024749 5.095401 4.665107 4.770399 5.865532 3.620288 6.002566 3.830872 6.158970 4.273805 5.462897 8.155910 2.184984 7.574417 9.088647 1.103599 8.540966 4.574508 5.988509 3.137875 7.155078 4.029585 6.077622 8.696472 8.082907 2.556324 3.108485 7.973439 7.612154 8.790219 9.345912 10.060631 1.790127 1.793590 0.000000 8.360283 6.812405 3.445684 6.730328 4.171222 6.500665 5.582657 7.757607 8.691055 6.298348 4.200068 8.361781 9.986661 9.706772 10.449000 9.479500 7.833815 2.166441 9.736113 9.182088 1.105767 5.622972 6.377763 7.937291 10.756412 10.279948 11.502907 9.342031 10.414738 7.959008 7.597370 2.554387 2.539621 10.032849 8.930081 10.640038 9.970406 9.252326 9.537325 0.000000 7.852702 5.690853 2.726584 6.170800 4.029501 5.733417 4.671761 6.830860 7.906932 5.452193 3.622034 7.194656 9.094726 8.487804 9.356547 9.092194 6.798809 2.183372 9.301317 8.143605 1.103501 4.402204 5.872260 6.661037 9.954067 8.941356 10.371818 9.161912 9.965431 6.791142 6.780971 3.109002 2.550489 9.409786 8.574154 10.294802 8.964327 8.353619 8.347914 1.789430 0.000000 6.762469 6.049060 2.801366 5.992110 2.887815 5.064445 4.365177 6.257242 7.093800 5.421588 3.050060 6.949906 8.362901 8.245064 8.880210 7.856672 7.295665 2.182442 8.020148 8.482781 1.102719 4.391488 4.911463 6.672385 9.095225 8.891601 9.920498 7.801346 8.814470 7.542326 7.230062 2.519019 3.111901 8.277384 7.209350 8.941484 9.397822 8.464788 8.707316 1.788121 1.796550 0.000000 C15H21NO5 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 0 274.1641999999998 AuxInfo=1/0/N:19,20,21,16,17,18,14,15,12,13,8,9,7,10,11,6,4,5,1,2,3/E:(2,3)(5,6)(14,15)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:42OOOO1O1NCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s8;s9;s12;s13s14;s1;s2;s3;s16;s17;s18;s7;s6;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417153 0.1984304 0.1405533 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= 72135 LenC2= 12199 LenP2D= 37737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.93D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1013.32388161261 -1013.14838485420 0.175496758417 -1013.57091085847 -0.422526004272 -1013.49580061311 0.075110245357 -1013.74692064326 -0.251120030153 -1013.79252491219 -0.045604268927 -1013.79401268410 -0.001487771913 -1013.79456847976 -0.000555795656 -1013.79460958425 -0.000041104490 -1013.79461772208 -0.000008137833 -1013.79458375020 0.000033971879 -1013.79458387836 -0.000000128155 -1013.79458417301 -0.000000294654 -1013.79458425241 -0.000000079392 -1013.79458429711 -0.000000044703 -1013.79458429882 -0.000000001708 -1013.79458429889 -0.000000000077 -1013.79458429890 -0.000000000003 -1013.79458429893 -0.000000000037 -1013.79458430 19 1.008975148735e+03 -5.796902711359e+03 2.060205968841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228764. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.45D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.40D+02 3.17D+00. 126 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.66D-01 4.74D-02. 126 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.33D-04 8.60D-04. 79 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.31D-08 1.05D-05. 5 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.63D-12 9.64D-08. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.85D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.318 -2.060 205.414 -0.684 -25.773 138.017 369.648 -2.603 347.957 -5.152 -90.436 265.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3702.800S 2018-01-29T23:22:50.000+01:00 -18.81860 -18.81096 -18.78252 -18.77657 -18.76488 -14.00515 -10.04453 -10.03220 -9.97031 -9.96581 -9.95920 -9.95276 -9.94895 -9.93725 -9.90082 -9.89397 -9.89391 -9.89051 -9.88823 -9.88745 -9.88682 -1.02387 -1.01050 -0.95678 -0.94703 -0.93558 -0.85627 -0.75923 -0.72493 -0.70608 -0.69764 -0.68213 -0.65749 -0.63733 -0.60571 -0.58568 -0.57978 -0.53781 -0.53222 -0.51483 -0.49873 -0.48610 -0.47233 -0.46668 -0.44906 -0.44016 -0.42478 -0.42090 -0.41384 -0.41189 -0.40002 -0.39832 -0.39202 -0.38710 -0.38307 -0.37812 -0.36565 -0.36346 -0.35502 -0.34894 -0.34512 -0.34186 -0.33409 -0.33020 -0.32872 -0.32493 -0.31437 -0.30462 -0.30011 -0.29521 -0.27129 -0.26987 -0.26520 -0.26055 -0.25852 -0.24589 -0.23048 -0.19386 -0.15451 -0.06427 -0.04731 -0.01603 -0.00618 0.03656 0.05210 0.05437 0.08136 0.09256 0.09464 0.09774 0.10062 0.10230 0.10945 0.11842 0.12293 0.12630 0.13346 0.14104 0.14576 0.14707 0.15311 0.15501 0.15761 0.16172 0.16633 0.16837 0.17087 0.18127 0.18651 0.18817 0.19062 0.19498 0.19807 0.20093 0.20879 0.21642 0.22501 0.23229 0.23916 0.24410 0.25099 0.25180 0.25719 0.26318 0.26740 0.27093 0.27467 0.27793 0.28204 0.28917 0.29398 0.29688 0.30056 0.30995 0.31439 0.32216 0.32707 0.33154 0.34831 0.35825 0.36049 0.37095 0.38175 0.38487 0.38710 0.39359 0.40200 0.41101 0.41527 0.42702 0.43272 0.43476 0.44376 0.44464 0.45095 0.45952 0.47331 0.47933 0.48578 0.49607 0.50632 0.51233 0.52462 0.54216 0.56039 0.57994 0.60076 0.62544 0.63050 0.64021 0.64765 0.66315 0.67194 0.69850 0.71831 0.73465 0.74662 0.77556 0.78157 0.80218 0.80723 0.82681 0.83814 0.84367 0.86299 0.87353 0.87740 0.88295 0.89453 0.90380 0.91459 0.93049 0.93622 0.95163 0.95479 0.98573 0.99118 0.99984 1.01900 1.03282 1.04133 1.04915 1.06238 1.07302 1.07437 1.07759 1.08432 1.08971 1.09435 1.09735 1.11752 1.12755 1.14044 1.14989 1.18705 1.23107 1.23289 1.24158 1.24898 1.26681 1.30901 1.35200 1.37857 1.46182 1.50733 1.60272 1.66005 1.69693 1.73509 1.76982 1.82227 22.29122 22.37565 22.47864 22.48857 22.49195 22.50575 22.56364 22.60205 22.60540 22.61255 22.61874 22.63038 22.68170 22.70940 22.79722 31.56638 41.49692 41.50085 41.53412 41.56109 41.57835 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.314290 -0.266817 -0.251963 -0.215743 -0.224191 -0.441622 -0.278983 0.279282 0.220967 0.286064 0.189711 -0.345086 -0.328963 -0.258262 -0.277242 -0.277485 -0.265092 -0.255972 -0.672696 -0.658592 -0.661855 0.279501 0.365431 0.255644 0.228061 0.218115 0.220341 0.230195 0.200059 0.224893 0.235307 0.238786 0.228337 0.242047 0.236007 0.213485 0.216097 0.256159 0.227480 0.221034 0.230266 0.251587 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 O O O O O N C C C C C C C C C C C C C C C -0.314290 -0.266817 -0.251963 -0.215743 -0.224191 -0.076191 0.000518 0.279282 0.220967 0.286064 0.189711 -0.089442 -0.100902 -0.040147 -0.056901 0.152768 0.195107 0.211151 0.018843 0.041143 0.041031 0.00000 5.84967816e-01 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