Gaussian 09 GINC-KIMIK2073 CBGUSER 000211497 EM64L-G09RevD.01 19-Nov-2017 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 622.8788100000003 0 1 AuxInfo=1/0/N:17,21,22,11,19,9,18,20,8,14,16,10,12,13,15,2,3,1,7,6,4,5/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCC3CC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s7s12;s2s10;s4s5s8;s3s13;s11;s14s16;s7;s6s7;s19;s20;s8;s9;s9;s11;s11;s17;s17;s17;s18;s19;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16690.inp" -scrdir="/scratch/" chk=000211497.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 000211497 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 40 127 127 127 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 1 126.9004000 126.9004000 126.9004000 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 5 5 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 13 14 16 17 17 17 18 19 19 19 20 21 21 21 22 22 22 12 14 16 15 37 15 20 13 19 20 9 10 15 23 11 24 25 12 14 17 26 27 13 16 18 18 28 29 30 31 21 32 33 22 34 35 36 38 39 40 2.1196 2.1109 2.1069 1.377 0.9961 1.2078 1.2155 1.4352 1.4977 1.4209 1.5415 1.5124 1.5157 1.1407 1.5331 1.1098 1.1118 1.4057 1.4039 1.5265 1.1083 1.1086 1.4118 1.4077 1.3941 1.3929 1.0963 1.0964 1.0962 1.0998 1.5233 1.1191 1.1126 1.4961 1.096 1.0999 1.096 1.0999 1.1017 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 13 19 9 9 9 10 10 15 8 8 8 11 11 24 8 8 12 9 9 9 17 17 26 1 1 10 7 7 12 2 2 10 4 4 5 3 3 13 11 11 11 28 28 29 14 14 16 7 7 7 21 21 32 6 6 7 19 19 19 34 34 35 20 20 20 38 38 39 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 19 20 20 10 15 23 15 23 23 11 24 25 24 25 25 12 14 14 17 26 27 26 27 27 10 13 13 12 16 16 10 18 18 5 8 8 13 18 18 28 29 30 29 30 30 16 31 31 21 32 33 32 33 33 7 22 22 34 35 36 35 36 36 38 39 40 39 40 40 112.0841 117.0157 122.9748 119.9821 111.7048 113.7045 106.5816 110.9532 109.8896 103.5534 112.0233 110.6678 108.8573 110.1065 109.9886 104.952 120.8121 121.5328 117.6511 111.1491 110.1662 110.2641 109.6663 109.6815 105.773 120.1414 118.0631 121.7197 120.4798 120.9893 118.5306 123.9979 114.3034 121.6883 119.447 111.333 128.9336 124.0649 115.4505 120.4675 111.7667 111.7464 111.0975 107.3495 107.3141 107.3218 119.8292 120.158 120.0127 112.3216 107.0899 108.9812 110.1026 110.7719 107.3856 118.5655 124.6171 116.7714 112.4619 111.3361 110.7977 107.0063 107.7509 107.2402 112.7786 112.2128 109.9308 107.8004 107.067 106.7419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 19 19 20 20 13 13 13 20 20 20 13 13 19 19 10 10 10 15 15 15 23 23 23 9 9 15 15 23 23 9 9 10 10 23 23 8 8 8 24 24 24 25 25 25 8 8 14 14 8 8 12 12 9 9 9 26 26 26 27 27 27 1 1 10 10 7 7 12 12 2 2 10 10 3 3 13 13 7 7 7 32 32 32 33 33 33 6 6 6 7 7 7 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 15 15 13 13 13 13 19 19 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 5 8 12 16 12 16 21 32 33 21 32 33 6 22 6 22 11 24 25 11 24 25 11 24 25 12 14 12 14 12 14 4 5 4 5 4 5 17 26 27 17 26 27 17 26 27 1 13 1 13 2 18 2 18 28 29 30 28 29 30 28 29 30 7 16 7 16 3 18 3 18 16 31 16 31 14 31 14 31 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 3.5762 177.9693 79.3156 -100.4776 -102.5918 77.6151 78.7843 -160.2225 -44.3525 -99.3684 21.6248 137.4948 -176.1515 6.2005 1.8867 -175.7613 67.8282 -55.4647 -170.3143 -165.6503 71.0568 -43.7927 -52.2103 -175.5032 69.6473 -107.4299 71.8252 124.563 -56.1819 10.6466 -170.0983 22.3035 -163.9758 149.2186 -37.0608 -92.9388 80.7819 179.893 -58.3386 58.0384 -56.4984 65.27 -178.3529 58.6856 -179.546 -63.169 -6.1102 177.1188 174.6065 -2.1645 1.2255 179.986 -179.4967 -0.7362 -60.037 60.2924 -179.8742 177.9038 -61.7668 58.0666 62.1562 -177.5144 -57.681 7.3454 -172.8565 -175.819 3.9791 -4.702 176.8714 175.501 -2.9256 -179.3885 0.5181 1.739 -178.3544 -178.4063 1.687 0.1503 -179.7565 -62.4151 57.6688 176.9255 178.3393 -61.5769 57.6799 59.7107 179.7945 -60.9488 -125.6059 112.4145 -6.2087 51.8839 -70.0956 171.2812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13695 NPrTT= 67266 LenC2= 12420 LenP2D= 39240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 3.70D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00227 0.00238 0.00324 0.00393 0.00423 0.00554 0.01141 0.01200 0.01530 0.01770 0.01823 0.01953 0.02004 0.02056 0.02099 0.02154 0.02180 0.03100 0.03310 0.03504 0.03625 0.03717 0.03958 0.04203 0.04841 0.04862 0.05078 0.05362 0.05511 0.05529 0.05548 0.05747 0.05810 0.06989 0.07102 0.07459 0.07493 0.08211 0.08595 0.09730 0.12102 0.12248 0.12801 0.13232 0.13718 0.13938 0.15309 0.15904 0.15961 0.15980 0.16001 0.16002 0.16007 0.16021 0.16033 0.16063 0.16288 0.19557 0.20456 0.21973 0.22240 0.22634 0.23371 0.23743 0.24602 0.24700 0.24993 0.25012 0.25041 0.25288 0.25635 0.25844 0.27086 0.28238 0.29025 0.29330 0.29481 0.29785 0.30124 0.30660 0.31367 0.31725 0.32254 0.32393 0.32492 0.32745 0.32800 0.32817 0.33304 0.33436 0.33463 0.33562 0.33675 0.33729 0.33797 0.34089 0.34108 0.34117 0.34166 0.34999 0.37291 0.40520 0.42301 0.42893 0.45299 0.45891 0.46805 0.47804 0.48428 0.48899 0.54225 0.88172 0.99787 RFO step: Lambda=-2.05415573D-07. 1 2 3 0.00163816 0.00000227 0.00000000 0.00000186 0.00000009 0.00000009 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 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 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 4.09950 4.08429 4.05604 2.64694 1.88202 2.36186 2.39136 2.70644 2.82866 2.66657 2.94625 2.89024 2.89486 2.09915 2.92113 2.08732 2.08797 2.69597 2.69371 2.91713 2.09390 2.09524 2.70545 2.68671 2.66206 2.66066 2.09039 2.09047 2.08817 2.06251 2.91123 2.08649 2.08764 2.87802 2.08477 2.08292 2.09030 2.08597 2.08874 2.07857 1.89546 2.07698 2.14401 2.05828 1.98965 2.01637 1.84055 1.93528 1.87105 1.79066 1.97487 1.92752 1.87596 1.91123 1.91341 1.85683 2.12914 2.13712 2.01667 1.94941 1.91890 1.91434 1.90795 1.91337 1.85760 2.10139 2.01600 2.16462 2.11516 2.12779 2.04013 2.14884 1.99629 2.13765 2.12594 1.95603 2.19712 2.12211 2.04613 2.11486 1.93973 1.93744 1.94266 1.87880 1.88127 1.88123 2.09141 2.09828 2.09347 1.99367 1.85947 1.87607 1.90924 1.93143 1.89012 2.09477 2.14110 2.04720 1.95600 1.92612 1.90430 1.89997 1.88845 1.88742 1.96014 1.93546 1.88110 1.88425 1.90975 1.89210 0.01073 3.06063 1.34226 -1.78346 -1.70235 1.45512 1.76586 -2.40733 -0.38435 -1.46795 0.64205 2.66503 3.12305 -0.00256 0.07746 -3.04816 1.04378 -1.10566 -3.12436 -2.96752 1.16622 -0.85248 -1.00387 3.12987 1.11117 -1.91285 1.20319 2.05886 -1.10828 0.11712 -3.05002 0.46487 -2.77292 2.76267 -0.47511 -1.52767 1.51773 3.13251 -1.02940 1.00751 -0.99225 1.12902 -3.11725 1.03876 -3.12316 -1.08624 -0.12600 3.06993 3.03949 -0.04777 0.07731 -3.09666 -3.08830 0.02091 -1.03886 1.05166 -3.13600 3.11674 -1.07593 1.01960 1.08669 -3.10597 -1.01044 0.10418 -3.05252 -3.08934 0.03715 -0.02857 3.12818 3.12825 0.00181 3.12657 -0.02063 0.01475 -3.13245 3.12946 -0.00654 -0.02665 3.12053 -1.13709 0.98350 3.05498 3.06394 -1.09865 0.97283 0.98286 3.10345 -1.10826 -2.30963 1.86366 -0.20482 0.81553 -1.29437 2.92034 0.00001 0.00000 0.00000 0.00017 0.00001 0.00003 0.00008 -0.00004 -0.00002 0.00006 0.00007 0.00000 0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00004 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00007 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00008 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00005 0.00016 0.00000 0.00004 0.00002 0.00001 -0.00002 0.00017 0.00015 0.00006 0.00026 -0.00020 -0.00003 0.00001 -0.00002 0.00007 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 0.00011 0.00008 0.00008 0.00007 0.00007 0.00000 -0.00003 -0.00007 0.00003 0.00005 0.00011 0.00004 0.00003 -0.00001 0.00004 0.00007 0.00000 -0.00004 0.00015 -0.00009 0.00000 -0.00005 0.00004 0.00002 -0.00002 0.00003 0.00006 -0.00018 -0.00005 0.00000 0.00007 0.00011 -0.00005 0.00001 0.00005 -0.00004 -0.00001 0.00006 -0.00004 0.00004 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0.00033 0.00010 0.00019 -0.00004 -0.00025 -0.00002 -0.00009 0.00014 0.00040 0.00048 0.00053 0.00022 0.00030 0.00036 0.00039 0.00048 0.00053 -0.00342 -0.00339 -0.00319 -0.00288 -0.00284 -0.00265 0.00007 0.00001 0.00002 0.00010 0.00001 -0.00004 0.00003 -0.00006 -0.00005 0.00000 0.00011 -0.00009 -0.00006 0.00003 -0.00003 -0.00002 0.00000 0.00004 -0.00005 0.00003 -0.00001 -0.00001 -0.00003 0.00006 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00012 0.00004 0.00008 -0.00005 0.00018 -0.00028 -0.00007 -0.00008 0.00022 0.00006 -0.00002 0.00003 -0.00018 0.00005 0.00004 0.00009 0.00017 -0.00014 -0.00004 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00013 -0.00013 0.00000 -0.00004 0.00004 0.00000 -0.00008 0.00002 0.00006 -0.00002 -0.00019 0.00022 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00003 0.00001 -0.00003 0.00002 -0.00003 -0.00006 0.00009 -0.00003 0.00003 -0.00003 0.00002 -0.00002 0.00004 0.00014 -0.00020 -0.00003 0.00006 0.00007 -0.00005 -0.00004 0.00008 -0.00004 -0.00005 -0.00096 -0.00097 -0.00014 -0.00015 -0.00013 0.00074 0.00072 0.00074 0.00093 0.00109 0.00002 0.00018 -0.00028 -0.00035 -0.00037 -0.00048 -0.00056 -0.00058 -0.00060 -0.00067 -0.00069 -0.00024 -0.00013 0.00006 0.00017 -0.00008 0.00002 0.00099 0.00110 0.00092 0.00103 0.00116 0.00128 -0.00042 -0.00045 -0.00040 -0.00036 -0.00039 -0.00034 -0.00020 -0.00023 -0.00018 -0.00006 -0.00002 -0.00015 -0.00011 -0.00004 -0.00009 0.00006 0.00001 -0.00039 -0.00040 -0.00042 -0.00038 -0.00039 -0.00040 -0.00039 -0.00039 -0.00041 0.00014 0.00015 0.00011 0.00012 -0.00005 -0.00001 -0.00005 -0.00002 0.00004 0.00005 0.00009 0.00010 -0.00005 -0.00006 -0.00008 -0.00010 0.00017 0.00019 0.00023 0.00021 0.00023 0.00028 0.00020 0.00022 0.00027 -0.00208 -0.00212 -0.00192 -0.00225 -0.00229 -0.00209 0.00003 -0.00002 -0.00003 0.00027 0.00001 0.00000 0.00005 -0.00006 -0.00007 0.00017 0.00026 -0.00003 0.00020 -0.00017 -0.00006 -0.00002 -0.00002 0.00011 -0.00006 0.00003 0.00001 0.00000 0.00000 0.00007 0.00009 0.00005 0.00006 0.00006 0.00006 0.00000 -0.00003 -0.00007 0.00003 0.00006 0.00009 0.00001 0.00003 -0.00005 0.00004 0.00005 -0.00012 0.00000 0.00024 -0.00014 0.00018 -0.00033 -0.00004 -0.00006 0.00019 0.00009 0.00004 -0.00016 -0.00024 0.00005 0.00011 0.00020 0.00012 -0.00013 0.00001 -0.00006 0.00000 0.00009 -0.00006 0.00002 0.00001 0.00012 -0.00008 -0.00005 -0.00016 0.00006 0.00009 0.00001 -0.00001 0.00000 0.00019 -0.00031 0.00014 0.00015 -0.00004 -0.00011 0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00020 -0.00007 -0.00002 0.00012 -0.00011 -0.00014 -0.00003 0.00006 -0.00002 -0.00002 0.00007 -0.00010 0.00006 -0.00010 0.00009 0.00021 -0.00035 0.00012 0.00009 0.00014 -0.00022 -0.00025 -0.00014 -0.00039 -0.00019 -0.00154 -0.00135 -0.00244 -0.00221 -0.00241 -0.00132 -0.00109 -0.00129 0.00216 0.00179 0.00101 0.00064 -0.00015 -0.00013 -0.00015 -0.00039 -0.00037 -0.00039 -0.00046 -0.00044 -0.00046 -0.00012 0.00020 0.00025 0.00057 0.00006 0.00038 0.00110 0.00122 0.00099 0.00111 0.00124 0.00135 -0.00043 -0.00054 -0.00048 -0.00057 -0.00067 -0.00061 -0.00024 -0.00034 -0.00028 0.00025 0.00033 -0.00005 0.00003 -0.00060 -0.00051 -0.00030 -0.00020 -0.00054 -0.00053 -0.00057 -0.00047 -0.00046 -0.00050 -0.00045 -0.00044 -0.00048 0.00032 0.00014 0.00025 0.00006 -0.00006 -0.00019 0.00013 0.00000 0.00036 0.00015 0.00028 0.00007 -0.00029 -0.00008 -0.00017 0.00004 0.00056 0.00067 0.00077 0.00043 0.00054 0.00064 0.00059 0.00070 0.00080 -0.00550 -0.00551 -0.00511 -0.00512 -0.00513 -0.00474 4.09953 4.08426 4.05601 2.64721 1.88203 2.36186 2.39140 2.70639 2.82859 2.66674 2.94651 2.89021 2.89506 2.09898 2.92108 2.08730 2.08795 2.69608 2.69366 2.91716 2.09391 2.09524 2.70545 2.68678 2.66215 2.66072 2.09045 2.09054 2.08823 2.06251 2.91120 2.08642 2.08767 2.87807 2.08486 2.08293 2.09033 2.08592 2.08878 2.07862 1.89533 2.07698 2.14424 2.05814 1.98983 2.01604 1.84051 1.93522 1.87124 1.79076 1.97491 1.92737 1.87573 1.91128 1.91352 1.85702 2.12926 2.13700 2.01667 1.94936 1.91890 1.91443 1.90789 1.91339 1.85760 2.10151 2.01593 2.16458 2.11501 2.12785 2.04023 2.14885 1.99628 2.13765 2.12613 1.95572 2.19726 2.12226 2.04609 2.11474 1.93979 1.93740 1.94264 1.87880 1.88128 1.88121 2.09147 2.09824 2.09347 1.99387 1.85941 1.87604 1.90936 1.93132 1.88998 2.09474 2.14116 2.04718 1.95598 1.92619 1.90420 1.90002 1.88835 1.88751 1.96035 1.93511 1.88122 1.88433 1.90990 1.89188 0.01048 3.06049 1.34188 -1.78365 -1.70389 1.45377 1.76342 -2.40954 -0.38676 -1.46926 0.64096 2.66374 3.12521 -0.00077 0.07847 -3.04751 1.04363 -1.10580 -3.12452 -2.96790 1.16585 -0.85287 -1.00433 3.12943 1.11070 -1.91297 1.20339 2.05911 -1.10772 0.11719 -3.04964 0.46596 -2.77170 2.76366 -0.47400 -1.52644 1.51908 3.13208 -1.02995 1.00704 -0.99282 1.12834 -3.11786 1.03852 -3.12350 -1.08652 -0.12575 3.07026 3.03944 -0.04773 0.07670 -3.09717 -3.08860 0.02071 -1.03940 1.05113 -3.13657 3.11627 -1.07638 1.01910 1.08624 -3.10641 -1.01093 0.10451 -3.05238 -3.08909 0.03721 -0.02863 3.12799 3.12838 0.00181 3.12693 -0.02048 0.01502 -3.13239 3.12917 -0.00662 -0.02682 3.12058 -1.13652 0.98417 3.05575 3.06438 -1.09811 0.97346 0.98345 3.10415 -1.10746 -2.31513 1.85815 -0.20994 0.81041 -1.29950 2.91560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000024 0.008919 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.536486e-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 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 13 14 16 17 17 17 18 19 19 19 20 21 21 21 22 22 22 12 14 16 15 37 15 20 13 19 20 9 10 15 23 11 24 25 12 14 17 26 27 13 16 18 18 28 29 30 31 21 32 33 22 34 35 36 38 39 40 2.1694 2.1613 2.1464 1.4007 0.9959 1.2498 1.2655 1.4322 1.4969 1.4111 1.5591 1.5294 1.5319 1.1108 1.5458 1.1046 1.1049 1.4266 1.4255 1.5437 1.108 1.1088 1.4317 1.4217 1.4087 1.408 1.1062 1.1062 1.105 1.0914 1.5406 1.1041 1.1047 1.523 1.1032 1.1022 1.1061 1.1038 1.1053 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 13 19 9 9 9 10 10 15 8 8 8 11 11 24 8 8 12 9 9 9 17 17 26 1 1 10 7 7 12 2 2 10 4 4 5 3 3 13 11 11 11 28 28 29 14 14 16 7 7 7 21 21 32 6 6 7 19 19 19 34 34 35 20 20 20 38 38 39 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 19 20 20 10 15 23 15 23 23 11 24 25 24 25 25 12 14 14 17 26 27 26 27 27 10 13 13 12 16 16 10 18 18 5 8 8 13 18 18 28 29 30 29 30 30 16 31 31 21 32 33 32 33 33 7 22 22 34 35 36 35 36 36 38 39 40 39 40 40 108.6018 119.0023 122.8426 117.9309 113.9988 115.5296 105.4558 110.8833 107.2031 102.5975 113.1515 110.439 107.4847 109.5055 109.6303 106.3882 121.9905 122.4482 115.5465 111.6931 109.9447 109.6838 109.3175 109.6282 106.4326 120.4008 115.5085 124.0237 121.19 121.9132 116.8909 123.1195 114.3789 122.4783 121.8076 112.0725 125.8856 121.5878 117.2345 121.1723 111.1384 111.0069 111.306 107.6475 107.7889 107.7863 119.8292 120.2228 119.9472 114.2291 106.54 107.4908 109.3913 110.6629 108.2959 120.0215 122.6758 117.296 112.0705 110.3584 109.1084 108.8601 108.2003 108.1409 112.3079 110.8935 107.7789 107.9595 109.4207 108.4094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 37 37 19 19 20 20 13 13 13 20 20 20 13 13 19 19 10 10 10 15 15 15 23 23 23 9 9 15 15 23 23 9 9 10 10 23 23 8 8 8 24 24 24 25 25 25 8 8 14 14 8 8 12 12 9 9 9 26 26 26 27 27 27 1 1 10 10 7 7 12 12 2 2 10 10 3 3 13 13 7 7 7 32 32 32 33 33 33 6 6 6 7 7 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 15 15 13 13 13 13 19 19 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 5 8 12 16 12 16 21 32 33 21 32 33 6 22 6 22 11 24 25 11 24 25 11 24 25 12 14 12 14 12 14 4 5 4 5 4 5 17 26 27 17 26 27 17 26 27 1 13 1 13 2 18 2 18 28 29 30 28 29 30 28 29 30 7 16 7 16 3 18 3 18 16 31 16 31 14 31 14 31 34 35 36 34 35 36 34 35 36 38 39 40 38 39 0.6147 175.3612 76.906 -102.1845 -97.5374 83.3722 101.1761 -137.9299 -22.0215 -84.1071 36.7869 152.6953 178.9378 -0.1469 4.4382 -174.6464 59.8044 -63.3498 -179.0129 -170.0262 66.8197 -48.8435 -57.5175 179.3284 63.6652 -109.5985 68.9377 117.964 -63.4999 6.7106 -174.7533 26.6348 -158.8765 158.2893 -27.222 -87.5292 86.9594 179.4797 -58.9805 57.7263 -56.8518 64.6879 -178.6052 59.5164 -178.9438 -62.237 -7.2194 175.8939 174.1497 -2.7369 4.4293 -177.4257 -176.9467 1.1983 -59.5225 60.2556 -179.6795 178.5758 -61.6461 58.4188 62.263 -177.959 -57.894 5.9692 -174.8965 -177.006 2.1283 -1.6369 179.2313 179.2355 0.1037 179.1392 -1.1821 0.8448 -179.4764 179.3047 -0.375 -1.5271 178.7932 -65.1503 56.3507 175.0375 175.5511 -62.948 55.7388 56.3138 177.8147 -63.4985 -132.332 106.7796 -11.7355 46.7264 -74.162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.542299 8.811909 8.531959 8.590994 4.943259 4.356649 4.627005 5.491297 5.159182 6.176843 6.981952 0.000000 4.998644 6.651889 3.211330 7.943388 5.932390 3.098054 2.916758 6.195025 7.456647 4.881220 7.645871 4.018621 3.053282 4.852907 6.544051 3.114635 9.074027 4.086980 4.322107 2.177584 4.873385 1.105313 6.281107 7.695166 8.325733 6.941663 7.669332 9.833516 9.266432 9.406512 4.592999 4.691583 5.013798 4.991319 4.545138 5.935059 8.283631 1.786789 0.000000 4.805265 7.906923 4.822443 8.416732 6.421598 2.551256 3.392936 6.758395 8.120714 5.683687 8.258251 4.626228 3.954894 6.037435 7.063883 4.530837 9.752288 5.547135 4.610791 2.133619 5.384436 1.099932 6.556776 8.566390 8.862768 7.679432 8.045782 10.413639 10.123528 10.039244 6.210944 4.553423 5.389212 5.836469 4.966076 6.300224 8.712886 1.798819 1.788703 0.000000 0.1363944 0.0961862 0.0670856 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 13695 NPrTT= 67266 LenC2= 12329 LenP2D= 38812. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 4.11D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -895.494002914644 -895.004463933870 0.489538980773 -895.516974512527 -0.512510578656 -893.678558080439 1.838416432087 -895.851204242231 -2.172646161792 -895.909002081985 -0.057797839754 -895.959006724752 -0.050004642767 -895.965077994580 -0.006071269828 -895.966430637255 -0.001352642676 -895.966529423759 -0.000098786504 -895.966539159661 -0.000009735902 -895.966540833946 -0.000001674284 -895.966540929862 -0.000000095917 -895.966540947314 -0.000000017452 -895.966540951178 -0.000000003864 -895.966540951672 -0.000000000494 -895.966540951930 -0.000000000258 -895.966540951969 -0.000000000040 -895.966540951965 0.000000000004 -895.966540952 19 8.686682272574e+02 -5.584741086424e+03 2.064907971188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 222981 IEndB= 222981 NGot= 402653184 MDV= 402514184 LenX= 402514184 LenY= 402446662 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. 1.51349988e+00 -6.03440917e-01 4.29272262e-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 53 53 53 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 -0.006521863 -0.001824885 -0.012221956 0.011749810 0.003442224 0.010188233 -0.012035287 -0.000311118 0.005816306 0.028285114 -0.011449593 -0.001207662 -0.036197020 0.060292027 0.002977913 -0.064491841 -0.016077033 -0.029122294 0.007672378 -0.000541537 0.001640732 0.003855812 -0.000964819 -0.011306952 0.008787819 -0.004371439 -0.001175842 0.012159485 0.001675216 -0.013567907 -0.003252295 -0.000421681 -0.000780726 -0.000849793 0.000052955 0.004336744 -0.021102127 -0.002636686 -0.009886084 -0.001419848 0.000226402 0.004854292 0.022467194 -0.037597319 -0.006192891 0.001454259 0.000080282 0.002910855 -0.000706952 -0.005730151 -0.000410042 0.001242150 0.004639751 0.016090784 -0.003459119 0.003565186 -0.011556611 0.052649591 -0.001577811 0.021288220 -0.005897476 -0.001845058 0.005717580 0.001368627 0.019695255 -0.000003348 0.002354694 0.001988273 0.018146893 -0.001764771 -0.000535434 -0.002785810 -0.005348324 -0.000544440 0.000281146 0.000044901 -0.000438331 0.000463070 0.000866596 0.000708185 0.000030782 0.005714029 0.001250689 -0.002962266 0.000384689 0.000520787 0.006486105 -0.002409571 -0.005555067 -0.001703249 0.000036043 -0.001240483 -0.005304331 0.006328985 0.003025824 0.006953446 -0.002459067 0.003238177 0.001573630 0.005000125 -0.000383426 0.003231109 -0.002105101 0.001749521 -0.001001222 -0.000126318 -0.006392155 -0.002448628 -0.005584081 0.000100040 -0.000920586 0.003906924 -0.001566384 -0.000079889 0.001116127 -0.000594138 0.001985726 -0.001714499 -0.003651806 -0.000335270 0.064491841 0.012899823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.984457843332 -895.984499721694 -0.000041878362 -895.984499359417 0.000000362277 -895.984499791171 -0.000000431754 -895.984499800006 -0.000000008835 -895.984499804134 -0.000000004129 -895.984499804408 -0.000000000274 -895.984499804430 -0.000000000022 -895.984499804439 -0.000000000009 -895.984499804 9 8.677487685229e+02 -5.533394538314e+03 2.039760766661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 222981 IEndB= 222981 NGot= 402653184 MDV= 402514184 LenX= 402514184 LenY= 402446662 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. (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 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 -18.822049 -18.776006 -18.735440 -14.043338 -10.050927 -10.004309 -9.991243 -9.989612 -9.987637 -9.985628 -9.969011 -9.950447 -9.949962 -9.936830 -9.908596 -9.902028 -9.896971 -9.889217 -9.884197 -1.028504 -0.950967 -0.947339 -0.877165 -0.825047 -0.769573 -0.734374 -0.724966 -0.697616 -0.693153 -0.665907 -0.662304 -0.650914 -0.645548 -0.610715 -0.580819 -0.574362 -0.572570 -0.554771 -0.535106 -0.507752 -0.486217 -0.462191 -0.447373 -0.445862 -0.430411 -0.424419 -0.418596 -0.409494 -0.401456 -0.397692 -0.391568 -0.388302 -0.377452 -0.371268 -0.364988 -0.354702 -0.354101 -0.351815 -0.343905 -0.337727 -0.336642 -0.326587 -0.325169 -0.315258 -0.314624 -0.305156 -0.302811 -0.297874 -0.293238 -0.291767 -0.284329 -0.254941 -0.253341 -0.251291 -0.249664 -0.241323 -0.237035 -0.233282 -0.215936 -0.202817 -0.116637 -0.086002 -0.082430 -0.075082 -0.073085 -0.060123 -0.027657 0.010324 0.016284 0.025647 0.027951 0.032772 0.036653 0.038368 0.041771 0.042758 0.050423 0.065591 0.095270 0.097620 0.106360 0.108541 0.112669 0.121294 0.127318 0.131770 0.137015 0.144019 0.144618 0.149313 0.150320 0.158925 0.160696 0.166232 0.170950 0.173095 0.173804 0.179552 0.180546 0.186850 0.192154 0.199133 0.202732 0.208568 0.209441 0.214780 0.225784 0.231928 0.238269 0.252016 0.257970 0.264773 0.267301 0.269783 0.277125 0.278796 0.292180 0.295802 0.299253 0.299815 0.309903 0.315885 0.317923 0.322413 0.327905 0.335140 0.340816 0.352657 0.361584 0.374950 0.376651 0.387033 0.395072 0.399934 0.409311 0.417985 0.420868 0.426839 0.431926 0.438751 0.444526 0.449676 0.453454 0.458628 0.470016 0.476495 0.486956 0.493652 0.499155 0.510556 0.526276 0.539004 0.545353 0.554464 0.572001 0.578375 0.592725 0.606271 0.626884 0.655347 0.660262 0.673202 0.674313 0.696223 0.725462 0.760079 0.770423 0.791210 0.799488 0.801650 0.814284 0.827781 0.837504 0.846686 0.860205 0.862608 0.876023 0.885703 0.911607 0.915252 0.930659 0.946647 0.961703 0.980142 0.992819 1.004541 1.005222 1.030407 1.036223 1.047403 1.056228 1.076123 1.084642 1.089522 1.094772 1.102976 1.109044 1.124953 1.126995 1.139062 1.169774 1.183102 1.192556 1.226988 1.235283 1.266794 1.271638 1.296802 1.340192 1.362977 1.371837 1.395224 1.457463 1.534313 1.614490 1.684142 1.726564 13.444248 14.164381 14.288705 22.266213 22.418944 22.436713 22.522498 22.534743 22.549484 22.560142 22.623306 22.627018 22.636962 22.658415 22.659783 22.676067 22.681329 22.788441 31.546437 41.450133 41.542407 41.556808 29.115946 29.116603 29.117470 22.045562 15.957102 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.03963 0.96844 1.07351 1.05387 0.69371 0.80571 0.83234 0.30375 0.03982 0.03148 0.01416 1.03901 0.96826 0.82754 1.04056 0.95852 0.47405 0.81001 0.67394 0.01640 0.02669 0.02818 1.03797 0.96242 0.82878 1.06023 0.93473 0.47090 0.84278 0.63052 0.01698 0.03138 0.02792 1.13237 0.85936 0.95464 0.89003 1.04418 1.14561 1.25447 0.26875 0.35786 0.49926 1.13254 0.85913 0.97728 0.85488 1.24377 1.10249 1.02845 0.40988 0.23289 0.36398 1.13252 0.85919 0.97229 0.86810 1.04417 1.30331 1.02852 0.27002 0.42888 0.35442 1.15919 0.83101 0.81222 0.75738 0.98819 0.95429 1.13947 0.11967 0.11610 0.36887 1.17427 0.81390 0.72053 0.66182 0.86395 0.86197 0.92337 0.10254 0.06143 0.20099 1.17430 0.81418 0.72428 0.63589 0.88509 0.83430 0.93708 0.12851 0.02764 0.20220 1.17438 0.81389 0.75346 0.39760 0.90268 0.79237 0.88383 -0.20361 0.11836 -0.43969 1.17429 0.81426 0.72253 0.62170 0.88987 0.84911 0.91760 0.13480 0.04072 0.17008 1.17459 0.81364 0.73739 0.81412 0.92344 0.81313 0.76329 0.25628 0.32079 0.11162 1.17435 0.81396 0.75605 0.33955 0.85109 0.83448 0.88943 -0.13012 0.14445 -0.34072 1.17454 0.81374 0.73837 0.78476 0.81826 0.81051 0.88652 0.15302 0.26454 0.13064 1.17469 0.81383 0.80581 0.25773 0.78898 0.91438 0.71069 0.07731 0.12714 0.18693 1.17456 0.81377 0.74142 0.75716 0.83490 0.81526 0.86808 0.14227 0.28959 0.10320 1.17425 0.81435 0.72416 0.69159 0.89739 0.88829 0.91631 0.19165 0.17383 0.22487 1.17438 0.81398 0.75905 0.50408 0.88547 0.78413 0.95313 -0.16991 0.19569 0.19964 1.17436 0.81420 0.73623 0.63450 0.93674 0.74584 0.93679 0.14091 0.06156 0.16425 1.17461 0.81414 0.79362 0.25538 0.81647 0.89571 0.74429 0.06934 0.09462 0.14662 1.17424 0.81436 0.72645 0.68579 0.90458 0.90961 0.89683 0.18800 0.19755 0.16650 1.17418 0.81426 0.72553 0.72539 0.94292 0.86131 0.93910 0.21428 0.15643 0.21033 0.50119 0.25025 0.51110 0.28183 0.51050 0.24847 0.51492 0.27419 0.51378 0.28364 0.51052 0.27691 0.51055 0.27366 0.51097 0.26897 0.51117 0.20999 0.50985 0.22861 0.51525 0.26328 0.51070 0.27010 0.50811 0.23294 0.50910 0.27409 0.47167 0.14282 0.50613 0.23799 0.50331 0.24821 0.50562 0.23177 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 I I I 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 0.143583 0.136852 0.155387 -0.406533 -0.205289 -0.261400 -0.246379 -0.384775 -0.363463 0.806722 -0.334971 -0.728298 0.667484 -0.574898 0.142495 -0.540215 -0.696695 -0.099640 -0.345358 0.195198 -0.663899 -0.763721 0.248557 0.207069 0.241024 0.210886 0.202576 0.212580 0.215784 0.220062 0.278839 0.261535 0.221464 0.219201 0.258954 0.216810 0.385509 0.255879 0.248477 0.262609 0.00000 1.62879220e+00 -6.67700721e-01 4.15633027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1400 -1.6971 1.0564 4.5974 -181.1956 -173.5920 -169.6049 3.5014 -10.8858 2.1969 -6.3981 1.2055 5.1926 3.5014 -10.8858 2.1969 176.3551 -58.3553 -135.1303 -6.9237 18.3071 5.4552 16.7542 -5.9985 -54.9343 -8.2673 -8302.6157 -2354.2745 -3398.7642 202.9789 -273.0131 -93.2001 -268.1160 22.7247 -218.7576 -1544.3696 -1888.0028 -981.7251 -89.8462 16.6545 -5.2031 0 -895.9844998 7.296E-9 3.95E-5 -4.7568571,0.8962553,3.8606019,2.6031919,-8.0933525,1.6333372 C01 [X(C15H18I3N1O3)] 1.6287922 -0.6677007 0.415633 @ -0.000019214 0.000000349 -0.000001389 -0.000003685 -0.000016829 0.000012580 0.000004030 -0.000026043 0.000004916 0.000170422 -0.000088903 -0.000011633 -0.000017495 0.000028676 0.000051843 -0.000082670 -0.000043678 -0.000001899 0.000145972 -0.000040089 -0.000000342 -0.000096477 -0.000021843 -0.000039661 0.000107056 -0.000100208 0.000027426 0.000032226 0.000011130 0.000036004 -0.000007902 0.000044265 -0.000016609 -0.000039431 -0.000018398 -0.000015151 -0.000046226 0.000006264 0.000002006 0.000031812 -0.000015669 -0.000044473 -0.000126401 0.000120115 0.000023924 -0.000040899 -0.000009883 0.000033931 0.000004428 0.000012092 -0.000020028 -0.000024198 0.000007543 0.000025895 -0.000058515 0.000046204 -0.000033141 0.000017290 0.000033369 -0.000047040 -0.000026200 0.000006734 -0.000023430 0.000008611 0.000045366 0.000027888 0.000037889 0.000014242 0.000060783 -0.000028399 0.000015162 0.000005635 -0.000018797 0.000029844 -0.000010566 -0.000000135 -0.000007893 -0.000003381 0.000003065 0.000006560 -0.000006332 0.000022272 0.000003634 -0.000021863 0.000009744 0.000005823 0.000016261 -0.000011765 -0.000014457 -0.000013413 -0.000003504 -0.000012681 0.000005160 0.000025102 -0.000000128 0.000001540 0.000014154 0.000000721 -0.000021939 0.000022412 -0.000023781 0.000011074 0.000001227 -0.000000744 -0.000022340 0.000014982 -0.000016612 -0.000029703 -0.000013945 0.000028738 0.000017729 0.000009700 -0.000024590 0.000010442 -0.000009841 0.000001770 0.000003998 -0.000006694 0.000013833 0.000005297 622.8788100000003 AuxInfo=1/0/N:17,21,22,11,19,9,18,20,8,14,16,10,12,13,15,2,3,1,7,6,4,5/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCC3CC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s7s12;s2s10;s4s5s8;s3s13;s11;s14s16;s7;s6s7;s19;s20;s8;s9;s9;s11;s11;s17;s17;s17;s18;s19;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000211497 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H18I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 622.8788100000003 0 1 AuxInfo=1/0/N:17,21,22,11,19,9,18,20,8,14,16,10,12,13,15,2,3,1,7,6,4,5/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCC3CC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s7s12;s2s10;s4s5s8;s3s13;s11;s14s16;s7;s6s7;s19;s20;s8;s9;s9;s11;s11;s17;s17;s17;s18;s19;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17788.inp" -scrdir="/scratch/" chk=000211497-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 000211497 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 40 127 127 127 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 1 126.9004000 126.9004000 126.9004000 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 5 5 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000079 0.100535 0.027374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.043716e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.9004786338 259 585 259 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622.8788100000003 AuxInfo=1/0/N:17,21,22,11,19,9,18,20,8,14,16,10,12,13,15,2,3,1,7,6,4,5/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCC3CC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s7s12;s2s10;s4s5s8;s3s13;s11;s14s16;s7;s6s7;s19;s20;s8;s9;s9;s11;s11;s17;s17;s17;s18;s19;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.298253 0.000000 6.167883 6.003399 0.000000 5.360022 3.989901 8.570932 0.000000 4.585058 3.627116 7.039195 2.317219 0.000000 4.465465 8.539834 4.565494 9.165374 7.587942 0.000000 3.196870 6.431626 3.359727 7.352140 5.999005 2.319346 0.000000 3.389418 3.468134 6.547375 2.433371 2.480604 7.054010 5.076022 0.000000 4.378876 3.656366 7.273527 2.802374 3.779566 8.103602 5.983522 1.559091 0.000000 3.142256 3.173301 5.019301 3.735157 2.896267 5.921785 3.824008 1.529449 2.590301 0.000000 4.185672 4.711070 7.173476 4.272790 5.054979 7.756031 5.636478 2.591396 1.545798 3.122930 0.000000 2.169361 4.468284 4.454290 4.881764 3.802519 4.553706 2.494904 2.585821 3.629269 1.426645 3.672489 0.000000 3.070955 4.999905 3.134504 6.176840 4.852349 3.639021 1.432189 3.923066 4.848596 2.524014 4.729497 1.431662 0.000000 4.449386 2.161310 4.399252 4.304862 3.330037 6.416845 4.276618 2.590481 3.289302 1.425452 3.907464 2.412715 2.844781 0.000000 4.341180 3.391866 7.268873 1.400701 1.249844 7.851746 6.055082 1.531892 2.614596 2.521165 3.974067 3.626722 4.868471 3.166465 0.000000 4.409133 4.379808 2.146366 6.481072 5.086189 4.494706 2.495064 4.403057 5.203526 2.874603 5.239169 2.431515 1.421746 2.437202 5.185208 0.000000 5.646107 5.478570 8.265706 5.149939 6.326500 9.105850 6.972855 3.959052 2.556658 4.551693 1.543680 5.161437 6.101208 5.095820 5.164919 6.470571 0.000000 4.962901 3.028065 3.058625 5.686246 4.437699 5.834574 3.783163 3.893272 4.572574 2.484533 4.907692 2.798990 2.464955 1.408703 4.488411 1.407962 6.040835 0.000000 3.552523 7.271659 4.143772 8.077114 7.057066 2.756299 1.496863 5.688237 6.299308 4.599841 5.584662 3.300554 2.524000 5.152332 6.895924 3.507507 6.741207 4.730912 0.000000 3.767415 7.299837 3.765325 8.055545 6.424341 1.265452 1.411090 5.964255 7.068741 4.761106 6.866263 3.453041 2.496877 5.195216 6.711831 3.350916 8.265659 4.638243 2.492091 0.000000 5.081692 7.983323 3.869910 9.320866 8.284091 3.308778 2.550809 6.905824 7.375554 5.699687 6.569403 4.536743 3.492388 5.956811 8.133222 3.988775 7.543456 5.248407 1.540559 3.309481 0.000000 4.185528 6.922778 3.936461 7.672894 5.739970 2.449863 2.506334 5.883061 7.190527 4.703508 7.313218 3.653812 2.890137 4.998014 6.292557 3.439626 8.788308 4.475350 3.878730 1.522980 4.697094 0.000000 2.632019 4.566454 6.973091 2.833938 2.892770 6.744955 4.963197 1.110823 2.141907 2.139650 2.756391 2.621386 4.052736 3.463263 2.079155 4.848159 4.182307 4.623787 5.472910 5.766385 6.829515 5.779975 0.000000 5.251720 2.896161 7.181402 3.056017 4.011311 8.625441 6.411415 2.203083 1.104561 2.883576 2.179393 4.113542 5.154770 3.077551 2.939709 5.209226 2.772084 4.334342 6.786874 7.529961 7.711298 7.583109 3.074913 0.000000 4.904464 4.341940 8.341731 2.410326 4.008027 8.928409 6.902504 2.164886 1.104908 3.510437 2.181260 4.514863 5.820222 4.263746 2.759159 6.246998 2.795358 5.601069 7.200322 7.922186 8.345223 7.994046 2.457477 1.769056 0.000000 4.010680 4.516080 6.189277 4.890905 5.229490 7.033286 4.834771 2.834796 2.187642 2.775478 1.108043 3.128402 3.937193 3.392917 4.313560 4.363704 2.177697 4.149051 4.739179 6.144634 5.599334 6.685709 3.111951 2.549022 3.098765 0.000000 3.583198 5.559833 7.532955 4.514810 5.241905 7.440352 5.506635 2.821149 2.184813 3.447104 1.108752 3.674881 4.809842 4.515223 4.202731 5.590228 2.182236 5.480885 5.350814 6.657585 6.477146 7.184968 2.526541 3.095542 2.531185 1.775435 0.000000 6.096630 5.983925 9.240427 4.987741 6.507977 9.874370 7.801608 4.273251 2.818571 5.165250 2.199590 5.850347 6.926302 5.802175 5.281147 7.361135 1.106186 6.877807 7.608914 9.035603 8.507180 9.491021 4.392761 3.122557 2.603808 3.105979 2.551782 0.000000 6.351581 5.024746 8.168830 5.334871 6.496641 9.560298 7.331572 4.280453 2.822397 4.736832 2.197959 5.515065 6.340618 4.970876 5.369987 6.467285 1.106232 5.861311 7.180323 8.653717 7.846388 9.108868 4.752471 2.583092 3.165140 2.540760 3.108251 1.785875 0.000000 5.898569 6.365480 8.452445 6.173314 7.225765 9.113296 7.060527 4.783718 3.523246 5.200125 2.200815 5.567411 6.367135 5.771910 6.101023 6.803343 1.105012 6.552226 6.594568 8.390223 7.279761 9.088159 4.875720 3.794047 3.809023 2.523847 2.525677 1.786500 1.786507 0.000000 6.052959 3.029223 3.088923 6.309873 5.085741 6.593698 4.662213 4.762963 5.309969 3.467136 5.704535 3.890295 3.450178 2.173364 5.200228 2.169752 6.685845 1.091432 5.584312 5.430075 5.884134 5.177883 5.591029 4.877376 6.317867 4.944297 6.388064 7.534013 6.345412 7.210485 0.000000 3.506361 8.126617 5.055712 8.513771 7.494086 2.435273 2.097783 6.194580 6.870533 5.259571 6.132842 3.882069 3.306892 5.988639 7.359842 4.443961 7.306419 5.672335 1.104124 2.583123 2.172997 4.040358 5.793384 7.483886 7.674660 5.413702 5.712120 8.087397 7.868770 7.114980 6.569830 0.000000 3.216059 6.800882 4.601899 7.459122 6.727913 3.772081 2.110695 5.041889 5.451091 4.105865 4.590269 2.954253 2.568872 4.764427 6.382259 3.579144 5.682181 4.571200 1.104730 3.346395 2.189715 4.570746 4.829599 5.965853 6.336626 3.754280 4.354654 6.552957 6.159171 5.498634 5.475420 1.790347 0.000000 5.495382 7.411996 3.269611 9.170736 8.181136 4.084888 2.887434 6.772409 7.131285 5.491984 6.359325 4.528977 3.421799 5.513810 7.999975 3.549317 7.243341 4.686897 2.206266 3.827445 1.103212 5.022486 6.869482 7.315540 8.160642 5.308651 6.452970 8.269535 7.397419 7.012027 5.187103 3.105365 2.537723 0.000000 5.625273 8.570335 3.782641 9.983882 8.737974 2.815911 2.794801 7.612257 8.227684 6.333347 7.530514 5.114897 3.923329 6.524606 8.729169 4.328948 8.573222 5.681268 2.183968 3.080819 1.102232 4.432223 7.527428 8.555372 9.201012 6.569448 7.424612 9.526920 8.863414 8.352434 6.245487 2.533869 3.102418 1.793922 0.000000 5.571823 8.773896 4.905524 9.948401 9.089755 4.025587 3.483305 7.517872 7.837609 6.437864 6.850145 5.292051 4.418563 6.785702 8.834986 4.986744 7.678172 6.175320 2.170839 4.222764 1.106139 5.678957 7.366627 8.219264 8.761530 5.917287 6.680727 8.627746 8.038304 7.260392 6.817836 2.470015 2.540119 1.789671 1.788207 0.000000 6.026429 4.404119 9.111588 0.995924 2.380106 9.699069 7.994461 3.292424 3.788028 4.458104 5.267438 5.578056 6.823464 4.914557 1.960562 7.074457 6.123834 6.242746 8.825791 8.578359 10.083796 8.040270 3.642860 3.950498 3.374381 5.859547 5.487222 5.917207 6.268511 7.157148 6.794439 9.238062 8.278057 9.944092 10.686147 10.759153 0.000000 3.561730 6.237342 4.399808 6.649557 4.691749 3.245642 2.750107 4.997610 6.395631 3.954434 6.676380 3.046724 2.700586 4.384524 5.282730 3.364040 8.190890 4.146075 4.167194 2.194130 5.221693 1.103847 4.878875 6.824647 7.128721 6.172177 6.542299 8.811909 8.531959 8.590993 4.943260 4.356648 4.627004 5.491296 5.159182 6.176843 6.981952 0.000000 4.998644 6.651889 3.211331 7.943388 5.932390 3.098054 2.916758 6.195025 7.456647 4.881220 7.645870 4.018620 3.053282 4.852908 6.544051 3.114636 9.074028 4.086980 4.322108 2.177584 4.873385 1.105312 6.281107 7.695166 8.325733 6.941663 7.669332 9.833517 9.266432 9.406512 4.593000 4.691583 5.013798 4.991320 4.545139 5.935060 8.283630 1.786789 0.000000 4.805265 7.906923 4.822443 8.416732 6.421599 2.551256 3.392936 6.758395 8.120715 5.683688 8.258251 4.626228 3.954895 6.037436 7.063883 4.530837 9.752289 5.547135 4.610791 2.133619 5.384436 1.099933 6.556776 8.566390 8.862768 7.679433 8.045783 10.413640 10.123528 10.039244 6.210945 4.553423 5.389212 5.836470 4.966076 6.300224 8.712886 1.798819 1.788703 0.000000 C15H18I3NO3 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 0 622.8788100000003 AuxInfo=1/0/N:17,21,22,11,19,9,18,20,8,14,16,10,12,13,15,2,3,1,7,6,4,5/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:40IIIOO1O1NCCC3CC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s7s12;s2s10;s4s5s8;s3s13;s11;s14s16;s7;s6s7;s19;s20;s8;s9;s9;s11;s11;s17;s17;s17;s18;s19;s19;s21;s21;s21;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1363944 0.0961862 0.0670856 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= 13695 NPrTT= 67266 LenC2= 12329 LenP2D= 38812. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 4.11D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -895.521021803016 -894.935527013374 0.585494789642 -895.578255589722 -0.642728576348 -895.782530734772 -0.204275145051 -895.939277004504 -0.156746269731 -895.975102423326 -0.035825418822 -895.982366698121 -0.007264274795 -895.984132216092 -0.001765517971 -895.984220460272 -0.000088244180 -895.984253292433 -0.000032832161 -895.984260298368 -0.000007005935 -895.984261530684 -0.000001232316 -895.984261673596 -0.000000142913 -895.984261682959 -0.000000009362 -895.984261685833 -0.000000002875 -895.984261686317 -0.000000000484 -895.984261686348 -0.000000000031 -895.984261686381 -0.000000000033 -895.984261686 18 8.677491579524e+02 -5.533395025001e+03 2.039761126728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 223405 IEndB= 223405 NGot= 402653184 MDV= 402513760 LenX= 402513760 LenY= 402446238 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652521 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 820000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.89D+02 9.55D+00. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.43D+02 2.56D+00. 120 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 4.69D-01 8.34D-02. 120 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.08D-04 1.22D-03. 88 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.59D-08 2.05D-05. 11 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.05D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.54D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.795 8.421 277.268 1.896 -1.384 173.482 575.958 29.828 528.639 -6.167 -9.345 265.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7155.100S 2017-11-19T17:30:12.000+01:00 -18.82204 -18.77600 -18.73545 -14.04335 -10.05092 -10.00432 -9.99124 -9.98960 -9.98763 -9.98562 -9.96900 -9.95045 -9.94996 -9.93684 -9.90859 -9.90202 -9.89698 -9.88921 -9.88420 -1.02850 -0.95098 -0.94734 -0.87717 -0.82505 -0.76957 -0.73437 -0.72496 -0.69762 -0.69315 -0.66590 -0.66230 -0.65090 -0.64555 -0.61071 -0.58081 -0.57436 -0.57257 -0.55477 -0.53511 -0.50775 -0.48621 -0.46220 -0.44737 -0.44586 -0.43041 -0.42442 -0.41859 -0.40949 -0.40145 -0.39769 -0.39157 -0.38831 -0.37745 -0.37127 -0.36499 -0.35470 -0.35410 -0.35181 -0.34391 -0.33773 -0.33663 -0.32658 -0.32517 -0.31525 -0.31463 -0.30515 -0.30281 -0.29787 -0.29323 -0.29176 -0.28432 -0.25490 -0.25333 -0.25126 -0.24964 -0.24132 -0.23703 -0.23327 -0.21594 -0.20282 -0.11663 -0.08600 -0.08243 -0.07507 -0.07307 -0.06012 -0.02766 0.01031 0.01624 0.02569 0.02796 0.03278 0.03659 0.03836 0.04176 0.04275 0.05045 0.06556 0.09526 0.09762 0.10637 0.10854 0.11266 0.12130 0.12732 0.13176 0.13701 0.14402 0.14462 0.14932 0.15032 0.15893 0.16070 0.16624 0.17095 0.17311 0.17381 0.17955 0.18055 0.18685 0.19216 0.19912 0.20273 0.20857 0.20945 0.21478 0.22580 0.23197 0.23827 0.25203 0.25799 0.26477 0.26729 0.26978 0.27717 0.27879 0.29217 0.29581 0.29928 0.29983 0.30990 0.31589 0.31793 0.32239 0.32790 0.33514 0.34086 0.35263 0.36156 0.37497 0.37669 0.38708 0.39507 0.39995 0.40932 0.41797 0.42087 0.42689 0.43194 0.43875 0.44455 0.44969 0.45340 0.45862 0.47002 0.47651 0.48697 0.49366 0.49915 0.51056 0.52628 0.53900 0.54536 0.55447 0.57202 0.57839 0.59273 0.60627 0.62688 0.65537 0.66027 0.67321 0.67431 0.69623 0.72548 0.76010 0.77046 0.79120 0.79948 0.80165 0.81429 0.82778 0.83749 0.84669 0.86022 0.86261 0.87602 0.88569 0.91161 0.91525 0.93066 0.94666 0.96171 0.98015 0.99282 1.00457 1.00523 1.03043 1.03623 1.04740 1.05625 1.07613 1.08464 1.08954 1.09477 1.10299 1.10905 1.12496 1.12701 1.13906 1.16978 1.18312 1.19258 1.22699 1.23529 1.26681 1.27163 1.29681 1.34021 1.36296 1.37185 1.39524 1.45747 1.53434 1.61448 1.68415 1.72656 13.44431 14.16439 14.28874 22.26622 22.41894 22.43672 22.52250 22.53475 22.54949 22.56014 22.62331 22.62702 22.63696 22.65842 22.65979 22.67607 22.68134 22.78845 31.54642 41.45014 41.54241 41.55680 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 I I I 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 0.143641 0.136723 0.155335 -0.406526 -0.205317 -0.261420 -0.246509 -0.384679 -0.363654 0.806569 -0.334740 -0.728398 0.667577 -0.575004 0.142497 -0.539837 -0.696814 -0.099660 -0.345533 0.195407 -0.663674 -0.763688 0.248537 0.207104 0.241043 0.210845 0.202530 0.212600 0.215805 0.220080 0.278835 0.261567 0.221493 0.219154 0.258902 0.216792 0.385497 0.255865 0.248458 0.262596 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 I I I O O O N C C C C C C C C C C C C C C C 0.143641 0.136723 0.155335 -0.021028 -0.205317 -0.261420 -0.246509 -0.136141 0.084494 0.806569 0.078635 -0.728398 0.667577 -0.575004 0.142497 -0.539837 -0.048330 0.179175 0.137528 0.195407 0.031174 0.003231 0.00000 -1.57149369e+00 -2.35318824e-01 8.63041217e-01 3.30795257e+02 8.42110187e+00 2.77267949e+02 1.89604141e+00 -1.38387944e+00 1.73481815e+02 -11.4131 -9.9828 -2.3539 0.0002 0.0003 0.0003 13.8082 14.5526 24.1884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0643 13.3554 23.8926 39.0445 48.5567 52.5820 56.5052 58.4517 64.3531 83.7191 88.1825 94.9362 96.0747 102.3803 124.5272 128.4185 153.3925 159.4665 177.0971 181.6451 199.2253 225.5605 234.5612 240.8780 280.3856 307.1342 315.9057 343.3729 360.1378 379.9022 396.0643 456.2249 470.8269 479.6078 517.3495 544.4374 555.6945 583.1953 599.9103 619.9522 642.2424 668.4040 691.4003 702.7940 742.5391 756.4967 768.2043 807.2723 879.2817 883.8010 889.2003 905.0532 914.7812 983.3369 992.4936 1011.1171 1033.7718 1034.7921 1052.3641 1068.4123 1083.9931 1096.9768 1105.3350 1118.7632 1150.0055 1206.3937 1225.9704 1237.4968 1254.4786 1268.4990 1277.2102 1285.7688 1292.8572 1297.4490 1303.9572 1336.8916 1348.7050 1358.4010 1366.7573 1382.1365 1388.3922 1390.3408 1407.1597 1445.8105 1448.8854 1463.4855 1465.7684 1466.3107 1474.2732 1478.3265 1481.3571 1487.3866 1505.1904 1534.4602 1606.9165 1645.2183 2955.8430 2971.1208 2975.4419 2992.1546 2995.5488 3012.0558 3014.7055 3017.8862 3067.5653 3071.8814 3076.7883 3080.8061 3084.0865 3087.2895 3114.0407 3129.4952 3181.3545 3511.7729 3.5021 3.9839 3.1562 4.6596 3.0853 2.2413 2.0812 4.8468 2.6487 19.1875 5.2020 9.9670 6.4322 9.8742 7.5686 3.4794 5.1371 76.8275 3.0840 2.9473 2.3874 1.8772 1.6653 1.7636 5.2604 3.4097 4.9516 4.3984 5.5416 4.2525 5.1223 4.0985 6.3189 4.0706 4.4241 3.0669 4.1159 3.4684 4.6333 3.8927 1.6686 4.9476 5.0971 3.5305 1.6427 2.6709 1.5581 2.6753 1.9613 1.4136 2.4664 2.0467 2.5573 3.4442 1.6996 6.1039 2.0090 2.1372 2.2269 2.1420 2.5185 2.2386 2.7576 2.1171 1.9937 2.1403 1.4536 2.2141 1.8938 1.4093 2.2851 1.9436 1.6787 2.1190 1.5179 1.8912 1.4937 1.4056 2.1269 1.2593 1.2170 1.2114 3.3001 1.1357 1.0588 1.0511 1.0557 1.0741 1.0655 1.0421 1.0508 1.0826 9.4358 8.6384 7.2247 9.3696 1.0784 1.0584 1.0368 1.0366 1.0377 1.0594 1.0597 1.1005 1.1009 1.1034 1.0993 1.1024 1.0972 1.0978 1.1023 1.0994 1.0934 1.0639 0.0003 0.0004 0.0011 0.0042 0.0043 0.0037 0.0039 0.0098 0.0065 0.0792 0.0238 0.0529 0.0350 0.0610 0.0692 0.0338 0.0712 1.1511 0.0570 0.0573 0.0558 0.0563 0.0540 0.0603 0.2437 0.1895 0.2911 0.3055 0.4235 0.3616 0.4734 0.5026 0.8253 0.5517 0.6977 0.5356 0.7488 0.6950 0.9825 0.8815 0.4055 1.3023 1.4356 1.0274 0.5337 0.9006 0.5417 1.0272 0.8934 0.6506 1.1490 0.9877 1.2609 1.9622 0.9864 3.6767 1.2650 1.3483 1.4530 1.4406 1.7436 1.5871 1.9851 1.5613 1.5535 1.8352 1.2872 1.9977 1.7559 1.3361 2.1963 1.8932 1.6532 2.1017 1.5206 1.9915 1.6008 1.5282 2.3409 1.4174 1.3822 1.3797 3.8501 1.3988 1.3095 1.3264 1.3363 1.3607 1.3644 1.3418 1.3586 1.4112 12.5954 11.9838 10.9915 14.9423 5.5514 5.5048 5.4081 5.4678 5.4862 5.6631 5.6743 5.9055 6.1034 6.1346 6.1313 6.1646 6.1490 6.1650 6.2979 6.3437 6.5198 7.7305 0.1391 0.1399 0.0758 0.6102 0.2700 0.1424 0.1275 1.2674 1.0417 0.4322 0.2332 0.5012 0.1588 0.1092 0.5731 3.6432 0.8664 0.0149 0.5125 0.7448 0.9836 0.1952 0.0748 0.2553 2.0165 7.5315 3.5693 2.6490 0.8910 0.4035 0.9301 21.0027 15.8222 15.8698 5.9336 20.3780 26.0753 26.2058 9.9484 4.4266 59.7295 7.1099 90.9594 9.8784 5.5730 3.1709 12.8612 13.8831 4.2594 11.0134 18.7299 21.5944 4.4977 38.1577 13.5555 6.9697 14.6609 5.3413 277.4303 10.6162 6.0411 27.0568 19.4292 12.5433 26.4775 17.5862 1.9916 25.4229 17.9653 18.6609 186.3720 32.6314 34.5796 7.2083 10.8105 25.1955 6.2458 8.1249 49.2864 55.1679 28.4406 13.7861 176.4930 31.5085 15.2315 8.3582 12.0944 2.2851 7.9624 12.4026 13.3897 16.9949 38.1863 17.6679 261.1672 198.4858 29.9389 32.9853 31.8971 27.9108 4.2986 20.0781 18.6484 10.4797 17.3367 1.9019 36.6797 49.1040 5.7964 35.3647 20.0864 11.2444 0.3222 36.8230 53 53 53 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 0.01 -0.01 0.05 -0.01 0.00 0.00 -0.01 -0.02 0.02 0.03 0.00 -0.07 0.05 -0.02 -0.02 -0.08 0.09 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.03 0.00 -0.01 0.01 -0.06 0.05 -0.03 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.01 -0.03 0.00 -0.01 0.01 -0.08 0.05 -0.04 -0.01 -0.01 0.02 0.03 -0.01 -0.02 -0.05 0.03 -0.04 0.26 0.12 -0.18 -0.06 0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.03 -0.02 -0.07 -0.04 0.08 0.00 -0.09 0.06 -0.04 -0.10 0.02 -0.07 -0.05 0.04 -0.03 -0.11 0.08 -0.04 -0.01 -0.01 0.02 -0.17 0.08 -0.01 0.06 -0.21 0.08 0.48 0.00 -0.24 0.25 0.37 -0.27 0.21 0.10 -0.14 0.04 -0.01 -0.07 -0.05 0.03 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