Gaussian 09 GINC-KIMIK2125 CBGUSER 000029419 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 680.8950100000005 0 1 AuxInfo=1/0/N:19,25,26,12,23,24,11,14,15,18,17,16,13,20,21,22,3,2,1,9,10,6,7,5,8,4/E:(2,3)(5,6)(8,9)(11,12)(14,15)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:45IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s6s9s14;s7s10s15;s5s8s11;s9;s10;s23;s24;s11;s12;s12;s19;s19;s19;s9;s10;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28787.inp" -scrdir="/scratch/" chk=000029419.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029419 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 45 127 127 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 16 17 18 11 13 22 45 20 21 22 20 23 33 21 24 34 12 22 27 19 28 29 16 17 17 18 20 16 18 21 30 31 32 25 35 36 26 37 38 39 40 41 42 43 44 2.1204 2.1204 2.1289 1.4188 1.3717 1.3569 0.9809 1.2391 1.2391 1.2226 1.3955 1.4453 1.0161 1.3956 1.4452 1.016 1.5297 1.5139 1.0999 1.5247 1.1006 1.0787 1.3948 1.3949 1.3948 1.3948 1.4638 1.3949 1.3949 1.4636 1.095 1.094 1.0939 1.5147 1.0951 1.0943 1.5148 1.0943 1.095 1.0952 1.0948 1.0943 1.0947 1.0951 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 22 20 20 23 21 21 24 4 4 4 12 12 22 11 11 11 19 19 28 4 4 16 17 17 18 16 16 18 1 1 13 2 2 13 3 3 14 12 12 12 30 30 31 6 6 9 7 7 10 5 5 8 9 9 9 25 25 35 10 10 10 26 26 37 23 23 23 39 39 40 24 24 24 42 42 43 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 45 23 33 33 24 34 34 12 22 27 22 27 27 19 28 29 28 29 29 16 17 17 18 20 20 18 21 21 13 15 15 13 14 14 14 15 15 30 31 32 31 32 32 9 14 14 10 15 15 8 11 11 25 35 36 35 36 36 26 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.8985 111.8898 123.2108 118.9168 117.8723 123.2197 118.9123 117.8624 109.2771 108.9272 110.1954 112.7584 108.3619 107.2949 113.7695 106.2694 115.8417 105.4147 111.8002 102.3152 120.0044 119.9998 119.9958 120.0009 119.8368 120.1622 119.9982 119.833 120.1689 119.1858 120.8129 120.0013 119.1851 120.8119 120.003 120.0007 119.9984 120.0008 109.8123 111.3952 111.8524 107.7935 107.2851 108.5327 123.2101 120.1279 116.6524 123.1975 120.13 116.6631 123.6339 110.9442 125.404 111.488 108.8276 107.4595 110.1339 110.3963 108.4418 111.4871 107.4488 108.823 110.401 110.142 108.4447 110.9592 111.3765 110.3744 107.7033 108.24 108.0637 111.3827 110.9699 110.3475 107.7653 108.0372 108.2146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 11 11 45 45 23 23 33 33 20 20 20 33 33 33 24 24 34 34 21 21 21 34 34 34 4 4 4 22 22 22 27 27 27 4 4 12 12 27 27 11 11 11 28 28 28 29 29 29 4 4 17 17 4 4 16 16 18 18 20 20 17 17 20 20 17 17 18 18 18 18 21 21 16 16 21 21 16 16 18 18 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 4 4 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 11 13 13 22 22 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 12 22 27 16 17 8 11 6 14 6 14 25 35 36 25 35 36 7 15 7 15 26 37 38 26 37 38 19 28 29 19 28 29 19 28 29 5 8 5 8 5 8 30 31 32 30 31 32 30 31 32 1 15 1 15 2 14 2 14 2 13 2 13 3 15 3 15 6 9 6 9 1 13 1 13 3 14 3 14 7 10 7 10 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 119.3507 -117.0639 0.388 -90.0025 90.0038 0.5493 179.0826 -0.0067 -178.8743 179.9406 1.073 -79.9946 41.6781 158.9109 100.0576 -138.2697 -21.0369 -0.0007 -178.8844 179.1207 0.237 80.0046 -158.9026 -41.6746 -99.1254 21.9674 139.1953 61.285 176.8216 -70.3347 -60.0048 55.5319 168.3756 -178.6201 -63.0835 49.7602 148.1435 -33.3547 -90.3682 88.1336 28.8681 -152.6301 179.1978 -61.4612 60.2018 63.1591 -177.4999 -55.8368 -47.2409 72.1001 -166.2369 -0.0011 -179.9892 179.9926 0.0045 0.0125 179.9993 -179.9812 0.0056 179.9763 -0.0103 -0.0159 179.9975 -179.9699 0.005 0.0223 179.9971 89.9943 -91.1012 -89.9979 88.9067 -179.9977 -0.0098 0.0087 179.9966 179.9799 0.0051 -0.0265 179.9987 -90.0053 88.9147 90.0011 -91.0789 -58.2329 61.7423 -178.2198 -179.1454 -59.1703 60.8676 61.1331 -178.8918 -58.8539 -61.9021 58.1627 178.1072 178.7428 -61.1923 58.7521 59.0095 179.0743 -60.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 270 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 45 45 45 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= 18336 NPrTT= 91083 LenC2= 15539 LenP2D= 47138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 2.69D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00136 0.00303 0.00367 0.00440 0.00534 0.00745 0.00768 0.01031 0.01259 0.01348 0.01456 0.01786 0.01867 0.01882 0.01915 0.01988 0.02118 0.02166 0.02183 0.02204 0.02223 0.02267 0.02826 0.03673 0.03894 0.04207 0.04284 0.04381 0.04421 0.04793 0.05065 0.05500 0.05529 0.05540 0.05598 0.05619 0.05649 0.05776 0.05788 0.05820 0.05936 0.08447 0.08526 0.09626 0.09657 0.12458 0.12762 0.12858 0.13092 0.13418 0.13568 0.15665 0.15762 0.15933 0.15973 0.15988 0.15996 0.16000 0.16013 0.16028 0.16050 0.16089 0.16119 0.17730 0.20464 0.21438 0.21728 0.21914 0.22135 0.22400 0.23476 0.24510 0.24644 0.24793 0.24940 0.24979 0.25002 0.25030 0.25057 0.25162 0.25311 0.25389 0.25623 0.27553 0.29345 0.29980 0.30110 0.30895 0.31317 0.33086 0.33607 0.33650 0.33977 0.34227 0.34238 0.34249 0.34270 0.34277 0.34303 0.34315 0.34325 0.34332 0.34412 0.34474 0.34665 0.34850 0.36398 0.36532 0.38912 0.38985 0.40831 0.42224 0.44172 0.44969 0.44995 0.45513 0.46144 0.46648 0.46884 0.47302 0.48868 0.51129 0.52159 0.56757 0.67018 0.84457 0.87372 0.93667 RFO step: Lambda=-1.62684584D-07. 1 2 3 0.00259053 0.00000349 0.00000000 0.00000211 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4.05534 4.06506 4.07458 2.81339 2.64594 2.66106 1.88122 2.38998 2.39061 2.34559 2.60854 2.78683 1.93165 2.60676 2.78641 1.93156 2.93022 2.89145 2.08951 2.91256 2.09208 2.09108 2.68983 2.69229 2.67864 2.67785 2.88465 2.67727 2.67811 2.88397 2.08712 2.08397 2.08827 2.91561 2.08446 2.09178 2.91522 2.09203 2.08446 2.09011 2.08546 2.08845 2.08544 2.08993 2.08843 2.04967 1.90510 2.14117 2.06693 2.07427 2.14020 2.06786 2.07465 1.92934 1.87779 1.91832 1.93346 1.91212 1.89221 1.98895 1.86980 1.87237 1.92794 1.92581 1.87430 2.07520 2.14501 2.05940 2.06907 2.10456 2.10712 2.06738 2.10511 2.10884 2.06854 2.09019 2.12383 2.08290 2.07645 2.12066 2.07899 2.08140 2.12247 1.92486 1.93176 1.94764 1.89210 1.88091 1.88474 2.16638 2.12796 1.98883 2.16672 2.11898 1.99745 2.14633 1.89051 2.24518 1.96542 1.85401 1.89981 1.92695 1.93018 1.88427 1.96408 1.89998 1.85455 1.93129 1.92675 1.88400 1.94836 1.92855 1.92039 1.89042 1.88295 1.89159 1.92663 1.94813 1.92113 1.89034 1.89250 1.88361 1.79829 -2.37164 -0.31461 -2.04138 1.19282 -0.00202 3.09175 -0.01577 3.13306 -3.11333 0.03549 -1.90341 0.20789 2.23287 1.19398 -2.97790 -0.95293 0.01094 -3.13968 3.11884 -0.03177 1.90605 -2.22961 -0.20458 -1.20174 0.94580 2.97082 1.14189 -3.00328 -0.99528 -0.93798 1.20004 -3.07515 -3.02472 -0.88671 1.12129 2.89100 -0.30195 -1.28151 1.80871 0.81715 -2.37581 -3.03299 -0.93927 1.16020 1.14438 -3.04508 -0.94561 -0.92541 1.16831 -3.01540 -0.00952 -3.11304 3.04402 -0.05950 0.08082 3.13594 -2.96896 0.08616 3.01264 -0.04279 -0.05463 -3.11006 3.13942 -0.02991 -0.07661 3.03724 1.57372 -1.57493 -1.49192 1.64262 -3.11254 -0.00948 -0.03589 3.06717 -3.11388 0.05549 0.09280 -3.02101 -1.53290 1.61745 1.54220 -1.59064 -1.05139 1.05357 -3.14144 -3.12046 -1.01549 1.07268 1.07844 -3.09978 -1.01161 -1.04301 1.06040 -3.13156 3.11027 -1.06951 1.02172 1.02573 3.12914 -1.06282 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00005 -0.00001 0.00001 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00002 0.00003 0.00003 -0.00003 -0.00001 0.00000 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0.00005 0.00005 0.00005 0.00015 0.00007 0.00009 -0.00002 0.00000 0.00011 -0.00003 0.00013 0.00000 0.00001 -0.00009 0.00021 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00005 -0.00003 0.00004 0.00000 0.00004 0.00001 0.00000 0.00005 -0.00001 0.00042 -0.00007 -0.00005 0.00005 0.00002 0.00013 -0.00017 0.00001 0.00011 0.00005 -0.00004 -0.00011 0.00011 -0.00013 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00010 -0.00003 0.00007 0.00003 -0.00009 -0.00002 -0.00008 0.00012 0.00007 -0.00015 0.00009 0.00003 0.00003 -0.00002 -0.00004 0.00012 -0.00007 0.00006 0.00009 -0.00012 -0.00007 -0.00002 0.00006 -0.00006 0.00003 0.00003 -0.00002 0.00008 -0.00007 0.00010 -0.00008 -0.00001 0.00009 -0.00004 -0.00020 -0.00005 0.00011 0.00008 -0.00005 -0.00001 0.00000 -0.00022 0.00023 0.00007 -0.00003 -0.00009 0.00010 -0.00002 0.00010 -0.00006 -0.00001 0.00008 -0.00006 0.00004 0.00000 -0.00005 0.00048 0.00044 0.00029 0.00048 -0.00003 0.00028 0.00046 0.00035 0.00003 -0.00020 -0.00052 0.00291 0.00288 0.00285 0.00346 0.00343 0.00340 0.00075 0.00021 0.00000 -0.00054 0.00234 0.00202 0.00209 0.00310 0.00277 0.00285 -0.00051 -0.00056 -0.00052 -0.00056 -0.00062 -0.00058 -0.00041 -0.00046 -0.00043 0.00070 0.00090 0.00079 0.00099 0.00078 0.00098 -0.00015 -0.00013 -0.00008 -0.00011 -0.00009 -0.00004 -0.00010 -0.00008 -0.00003 0.00021 -0.00028 0.00070 0.00021 -0.00050 0.00012 -0.00100 -0.00039 0.00081 0.00020 0.00055 -0.00006 -0.00026 0.00017 0.00001 0.00043 -0.00015 0.00016 -0.00042 -0.00012 -0.00036 0.00014 0.00007 0.00058 0.00009 -0.00034 -0.00034 -0.00076 -0.00190 -0.00138 -0.00146 -0.00094 -0.00021 -0.00031 -0.00038 -0.00018 -0.00029 -0.00035 -0.00031 -0.00042 -0.00048 -0.00055 -0.00045 -0.00051 -0.00035 -0.00025 -0.00030 -0.00043 -0.00033 -0.00039 0.00004 -0.00010 0.00009 -0.00036 -0.00012 -0.00014 -0.00003 0.00006 0.00009 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00002 0.00022 0.00006 0.00006 -0.00003 0.00000 0.00017 -0.00007 0.00017 -0.00005 -0.00002 -0.00016 0.00018 -0.00006 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00005 -0.00001 0.00077 0.00003 -0.00018 0.00008 0.00016 0.00012 -0.00015 -0.00001 -0.00012 0.00021 0.00004 -0.00012 0.00008 -0.00008 -0.00009 0.00004 0.00008 -0.00006 0.00000 0.00004 -0.00024 0.00031 -0.00005 0.00011 0.00002 -0.00011 -0.00001 0.00009 -0.00006 0.00007 -0.00019 0.00011 0.00021 -0.00011 -0.00004 0.00007 0.00003 -0.00009 0.00005 0.00010 -0.00010 -0.00005 -0.00006 0.00006 -0.00012 0.00006 0.00006 0.00003 0.00005 -0.00008 0.00011 -0.00008 -0.00001 0.00006 0.00018 -0.00021 -0.00009 0.00009 -0.00004 -0.00006 0.00006 -0.00009 -0.00012 0.00023 -0.00002 0.00002 -0.00014 0.00008 0.00004 0.00014 -0.00013 0.00009 -0.00006 0.00003 0.00002 0.00003 -0.00011 0.00139 0.00130 0.00135 -0.00025 -0.00048 0.00034 0.00082 0.00096 0.00055 -0.00077 -0.00118 0.00450 0.00455 0.00449 0.00624 0.00629 0.00623 0.00110 0.00074 -0.00035 -0.00071 0.00287 0.00272 0.00268 0.00433 0.00418 0.00414 -0.00049 -0.00060 -0.00050 -0.00060 -0.00071 -0.00060 -0.00047 -0.00057 -0.00047 0.00154 0.00205 0.00145 0.00197 0.00142 0.00194 -0.00027 -0.00024 -0.00016 -0.00022 -0.00018 -0.00011 -0.00023 -0.00019 -0.00012 -0.00017 0.00003 0.00006 0.00027 -0.00099 -0.00021 -0.00121 -0.00042 0.00104 0.00025 0.00091 0.00011 -0.00021 0.00009 -0.00007 0.00023 -0.00113 -0.00073 -0.00128 -0.00088 0.00025 0.00005 0.00055 0.00035 0.00006 -0.00024 -0.00024 -0.00054 -0.00292 -0.00257 -0.00261 -0.00226 -0.00133 -0.00136 -0.00157 -0.00154 -0.00157 -0.00177 -0.00149 -0.00152 -0.00172 -0.00064 -0.00059 -0.00075 -0.00059 -0.00054 -0.00070 -0.00063 -0.00058 -0.00074 4.05538 4.06496 4.07467 2.81302 2.64582 2.66092 1.88119 2.39004 2.39070 2.34559 2.60855 2.78680 1.93161 2.60679 2.78642 1.93158 2.93024 2.89167 2.08957 2.91262 2.09205 2.09108 2.69001 2.69222 2.67880 2.67780 2.88462 2.67711 2.67830 2.88391 2.08713 2.08398 2.08829 2.91565 2.08445 2.09181 2.91523 2.09206 2.08446 2.09008 2.08548 2.08848 2.08545 2.08998 2.08841 2.05044 1.90513 2.14099 2.06701 2.07443 2.14032 2.06771 2.07464 1.92922 1.87800 1.91836 1.93334 1.91220 1.89213 1.98886 1.86984 1.87245 1.92787 1.92582 1.87433 2.07497 2.14532 2.05935 2.06918 2.10457 2.10701 2.06738 2.10519 2.10877 2.06861 2.09000 2.12395 2.08311 2.07634 2.12062 2.07905 2.08142 2.12239 1.92490 1.93185 1.94754 1.89205 1.88085 1.88480 2.16625 2.12802 1.98889 2.16675 2.11903 1.99737 2.14644 1.89043 2.24517 1.96549 1.85418 1.89960 1.92686 1.93027 1.88422 1.96402 1.90004 1.85445 1.93117 1.92698 1.88397 1.94838 1.92841 1.92047 1.89046 1.88308 1.89146 1.92672 1.94807 1.92116 1.89037 1.89252 1.88350 1.79968 -2.37034 -0.31326 -2.04163 1.19235 -0.00167 3.09257 -0.01480 3.13361 -3.11410 0.03431 -1.89891 0.21245 2.23736 1.20022 -2.97161 -0.94670 0.01204 -3.13895 3.11849 -0.03249 1.90892 -2.22688 -0.20190 -1.19740 0.94998 2.97496 1.14140 -3.00387 -0.99578 -0.93857 1.19934 -3.07575 -3.02519 -0.88728 1.12082 2.89254 -0.29990 -1.28006 1.81068 0.81857 -2.37387 -3.03326 -0.93951 1.16004 1.14416 -3.04527 -0.94572 -0.92563 1.16812 -3.01552 -0.00970 -3.11301 3.04408 -0.05923 0.07983 3.13573 -2.97016 0.08574 3.01368 -0.04255 -0.05372 -3.10995 3.13921 -0.02982 -0.07668 3.03747 1.57258 -1.57566 -1.49320 1.64174 -3.11228 -0.00943 -0.03534 3.06752 -3.11382 0.05525 0.09256 -3.02156 -1.53582 1.61488 1.53959 -1.59290 -1.05272 1.05221 3.14018 -3.12199 -1.01706 1.07091 1.07695 -3.10130 -1.01334 -1.04365 1.05981 -3.13231 3.10968 -1.07005 1.02102 1.02510 3.12856 -1.06357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.009696 0.002591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.144042e-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 R43 R44 R45 1 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 16 17 18 11 13 22 45 20 21 22 20 23 33 21 24 34 12 22 27 19 28 29 16 17 17 18 20 16 18 21 30 31 32 25 35 36 26 37 38 39 40 41 42 43 44 2.146 2.1511 2.1562 1.4888 1.4002 1.4082 0.9955 1.2647 1.2651 1.2412 1.3804 1.4747 1.0222 1.3794 1.4745 1.0221 1.5506 1.5301 1.1057 1.5413 1.1071 1.1066 1.4234 1.4247 1.4175 1.4171 1.5265 1.4168 1.4172 1.5261 1.1045 1.1028 1.1051 1.5429 1.103 1.1069 1.5427 1.1071 1.103 1.106 1.1036 1.1052 1.1036 1.1059 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 22 20 20 23 21 21 24 4 4 4 12 12 22 11 11 11 19 19 28 4 4 16 17 17 18 16 16 18 1 1 13 2 2 13 3 3 14 12 12 12 30 30 31 6 6 9 7 7 10 5 5 8 9 9 9 25 25 35 10 10 10 26 26 37 23 23 23 39 39 40 24 24 24 42 42 43 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 45 23 33 33 24 34 34 12 22 27 22 27 27 19 28 29 28 29 29 16 17 17 18 20 20 18 21 21 13 15 15 13 14 14 14 15 15 30 31 32 31 32 32 9 14 14 10 15 15 8 11 11 25 35 36 35 36 36 26 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.4373 109.154 122.6797 118.4265 118.8469 122.6244 118.4794 118.8687 110.543 107.5897 109.9114 110.7791 109.5565 108.4157 113.9583 107.1317 107.2788 110.4627 110.341 107.3893 118.9004 122.9001 117.9949 118.5492 120.5823 120.7292 118.4522 120.6138 120.8275 118.5184 119.7591 121.6867 119.3415 118.9718 121.5046 119.1172 119.2552 121.6088 110.2863 110.6815 111.5913 108.4093 107.7681 107.9878 124.1242 121.9231 113.9514 124.1441 121.4086 114.4453 122.9756 108.3182 128.6394 112.6103 106.2267 108.851 110.4059 110.5913 107.9604 112.5333 108.8606 106.2577 110.6548 110.3945 107.945 111.6328 110.498 110.0303 108.313 107.8848 108.3802 110.3879 111.6196 110.0726 108.3087 108.4321 107.9229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 11 11 45 45 23 23 33 33 20 20 20 33 33 33 24 24 34 34 21 21 21 34 34 34 4 4 4 22 22 22 27 27 27 4 4 12 12 27 27 11 11 11 28 28 28 29 29 29 4 4 17 17 4 4 16 16 18 18 20 20 17 17 20 20 17 17 18 18 18 18 21 21 16 16 21 21 16 16 18 18 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 4 4 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 13 13 22 22 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 12 22 27 16 17 8 11 6 14 6 14 25 35 36 25 35 36 7 15 7 15 26 37 38 26 37 38 19 28 29 19 28 29 19 28 29 5 8 5 8 5 8 30 31 32 30 31 32 30 31 32 1 15 1 15 2 14 2 14 2 13 2 13 3 15 3 15 6 9 6 9 1 13 1 13 3 14 3 14 7 10 7 10 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 103.0344 -135.8852 -18.0257 -116.9624 68.3438 -0.1156 177.1444 -0.9033 179.5111 -178.3809 2.0334 -109.0575 11.9115 127.9338 68.41 -170.621 -54.5987 0.6266 -179.8905 178.6965 -1.8205 109.2084 -127.747 -11.7217 -68.8544 54.1903 170.2155 65.4256 -172.075 -57.0254 -53.742 68.7574 -176.193 -173.3039 -50.8045 64.2451 165.6424 -17.3006 -73.4253 103.6317 46.8191 -136.1239 -173.7775 -53.816 66.4748 65.5681 -174.4705 -54.1796 -53.022 66.9394 -172.7697 -0.5456 -178.3643 174.4096 -3.4091 4.6305 179.6759 -170.1087 4.9367 172.6113 -2.452 -3.1301 -178.1934 179.8756 -1.7137 -4.3894 174.0212 90.1674 -90.2368 -85.4806 94.1152 -178.3352 -0.543 -2.0562 175.7359 -178.4122 3.1793 5.3171 -173.0914 -87.8285 92.673 88.3615 -91.1371 -60.2404 60.3654 180.0088 -178.789 -58.1833 61.4602 61.7898 -177.6044 -57.961 -59.7601 60.7564 -179.4253 178.2053 -61.2782 58.5401 58.77 179.2865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680.8950100000005 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12.337004 0.000000 4.737512 9.455724 6.394703 7.236299 9.948021 9.281441 4.606114 9.865974 8.668146 2.805366 7.740374 7.148186 6.572798 7.151002 4.960001 5.320067 7.393334 5.989974 7.585225 8.399834 3.985004 9.219291 9.970948 2.204571 10.997809 1.105945 7.777388 7.729805 6.068921 7.323676 7.331663 8.690223 8.092216 2.804356 10.424098 9.903979 2.566152 3.114790 10.749987 11.249803 11.952005 1.791024 0.000000 5.606421 10.577757 6.836401 8.393087 11.401036 9.987683 4.587978 11.061377 9.681322 3.456148 9.107095 8.615706 7.662875 8.075300 5.748152 6.289927 8.450972 6.771010 8.912928 9.270259 4.426364 10.545566 10.944048 2.184362 12.107703 1.105149 9.211035 9.300893 7.577379 8.677014 8.497323 10.009124 9.240143 3.904617 11.256950 10.858700 2.525011 2.534105 11.981993 12.357084 13.025114 1.791772 1.787937 0.000000 7.247913 4.608890 10.015361 4.389538 0.995501 8.285615 9.988422 2.412496 7.772966 9.724182 3.260694 3.879759 5.455663 7.011642 7.885409 6.706771 5.676966 7.988753 4.268398 7.641244 9.234592 1.973292 8.657920 11.084652 8.106750 11.231517 3.472521 3.597380 4.906589 5.122641 4.820219 3.625635 7.418584 9.224044 9.195762 9.468168 11.699013 11.573012 7.704133 7.432058 9.014640 10.788520 10.890105 12.317932 0.000000 0.0988781 0.0902940 0.0508253 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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18336 NPrTT= 91083 LenC2= 15293 LenP2D= 46165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 3.19D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.99830660960 -1138.12394729628 0.874359313321 -1139.04008258032 -0.916135284036 -1139.51984865564 -0.479766075322 -1139.52375471128 -0.003906055646 -1139.57057758681 -0.046822875530 -1139.57322976878 -0.002652181966 -1139.57358515197 -0.000355383187 -1139.57363769686 -0.000052544893 -1139.57365857449 -0.000020877633 -1139.57366802858 -0.000009454086 -1139.57367127351 -0.000003244936 -1139.57367157308 -0.000000299568 -1139.57367168781 -0.000000114730 -1139.57367169036 -0.000000002549 -1139.57367169114 -0.000000000776 -1139.57367169118 -0.000000000044 -1139.57367169118 0.000000000004 -1139.57367169 18 1.112141163197e+03 -7.218155243282e+03 2.681429712394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1046985736. IVT= 294657 IEndB= 294657 NGot= 4160749568 MDV= 3127535486 LenX= 3127535486 LenY= 3127444444 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= 45451 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.16381607e-01 4.08930679e-01 4.05103704e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 53 53 53 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014605753 0.002863804 -0.008127941 -0.003084241 -0.007208641 -0.002641803 0.004995649 -0.005180835 0.000730154 0.000669237 0.000911401 -0.033504143 0.004328059 -0.002284381 0.032254415 -0.005132746 -0.025745350 -0.032032489 0.027244613 0.002596901 -0.030931312 -0.026088221 0.002920091 -0.027230441 0.011447051 0.022328838 -0.009753609 -0.022132508 -0.010772826 -0.010566934 0.008583899 0.010842812 0.026583360 -0.035737956 0.017186029 0.017892026 -0.006124546 0.004423255 -0.001553531 0.000204994 0.003793892 0.008405687 -0.003935855 -0.000581908 0.008302708 0.003681037 0.004948083 0.000056859 -0.006146592 -0.005215504 -0.000501893 0.002678408 -0.003241254 0.000879967 0.004561865 0.002753062 -0.006392253 -0.007283385 -0.018153147 0.032260418 0.017302142 0.009093002 0.032566848 0.015403999 0.010234483 -0.004280841 0.000932016 -0.006234487 -0.001021663 0.006397389 -0.001643854 -0.000667683 -0.010917366 -0.003681591 -0.001472162 0.004494195 0.010554383 -0.001212991 0.002129981 -0.002912510 0.005262134 -0.005497850 -0.000269088 0.008869908 0.011919989 -0.007618360 -0.003045794 0.001959623 0.006705003 0.000537779 0.000890853 -0.002297311 -0.005980878 -0.006014971 -0.001660015 -0.001626098 0.000837212 0.005161174 0.001832036 -0.005260599 -0.000888296 0.001767006 0.003645324 -0.004215928 -0.003718901 0.002578536 -0.003722199 0.006132082 0.003471933 -0.002816030 0.006189045 0.004003105 -0.003961778 -0.003554847 -0.003879187 0.003375822 0.004281621 0.000432540 0.001221937 -0.005340168 -0.002897643 -0.007011023 0.001060901 -0.001054440 -0.000220278 -0.005323651 -0.003498090 0.004038517 0.004077642 0.007073967 0.002529019 0.001329573 -0.011787173 -0.000944915 -0.000790141 0.035737956 0.011171061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.61178474929 -1139.61274188731 -0.000957138018 -1139.61273445816 0.000007429149 -1139.61274369013 -0.000009231970 -1139.61274388082 -0.000000190694 -1139.61274395821 -0.000000077393 -1139.61274398240 -0.000000024190 -1139.61274398289 -0.000000000491 -1139.61274398315 -0.000000000254 -1139.61274398313 0.000000000020 -1139.61274398308 0.000000000050 -1139.61274398 11 1.110425074403e+03 -7.098571933541e+03 2.622724889777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1046985736. IVT= 294657 IEndB= 294657 NGot= 4160749568 MDV= 3127535486 LenX= 3127535486 LenY= 3127444444 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= 45451 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823934 -18.809828 -18.781320 -18.746734 -18.746094 -14.040992 -14.040065 -10.051132 -10.019280 -10.018513 -10.006721 -9.995227 -9.985609 -9.984141 -9.983039 -9.960412 -9.959734 -9.943592 -9.942677 -9.920269 -9.899376 -9.898293 -9.889997 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.03711 0.95967 1.04972 0.72141 1.05080 0.76691 0.34181 0.82621 0.03903 0.01598 0.03010 1.03876 0.96259 0.71795 1.05726 1.04840 0.33367 0.76995 0.81451 0.01649 0.03318 0.02731 1.03765 0.96241 0.89746 0.87614 1.05379 0.56688 0.53852 0.82735 0.02515 0.02368 0.02995 1.13233 0.85937 0.94192 0.91988 1.11824 1.17752 1.13409 0.28463 0.34093 0.35554 1.13237 0.85937 0.95322 0.89267 1.00166 1.26407 1.17733 0.21958 0.51039 0.40929 1.13255 0.85914 0.97676 0.86803 1.06287 1.19243 1.11242 0.37395 0.34847 0.27816 1.13255 0.85914 0.97694 0.86794 1.21785 1.05492 1.09441 0.36895 0.37265 0.26084 1.13256 0.85909 0.98165 0.85289 1.28958 1.00934 1.06994 0.42116 0.35005 0.21465 1.15920 0.83116 0.83044 0.68510 1.14775 0.98115 0.97268 0.45005 0.15101 0.11322 1.15920 0.83116 0.83036 0.68490 0.97519 1.15455 0.97251 0.13207 0.46231 0.11907 1.17447 0.81392 0.74653 0.60611 0.78699 0.94996 0.80323 0.04768 0.11808 0.06272 1.17430 0.81420 0.72765 0.63090 0.92782 0.84090 0.88818 0.19749 0.02785 0.15250 1.17439 0.81391 0.76594 0.28281 0.86296 0.84688 0.83394 -0.23483 -0.16312 0.15447 1.17433 0.81383 0.75389 0.38857 0.89521 0.90567 0.80586 -0.41918 -0.04330 0.16384 1.17433 0.81384 0.75409 0.38727 0.90971 0.89451 0.80314 -0.02685 -0.42735 0.16427 1.17452 0.81376 0.73309 0.82140 0.90177 0.80458 0.81916 0.24099 0.14750 0.30013 1.17451 0.81380 0.73128 0.79959 0.79655 0.90356 0.82729 0.16442 0.22036 0.30460 1.17451 0.81375 0.73084 0.82111 0.85641 0.84964 0.81695 0.19501 0.18483 0.30673 1.17422 0.81438 0.72319 0.69925 0.92895 0.86988 0.91554 0.22006 0.14630 0.18817 1.17449 0.81392 0.78165 0.30236 0.76439 0.88368 0.84767 0.20080 0.12604 0.05529 1.17449 0.81392 0.78173 0.29893 0.88633 0.76025 0.84943 0.12409 0.20232 0.05221 1.17468 0.81387 0.81002 0.24990 0.87189 0.71756 0.83072 0.11903 0.19095 0.06763 1.17431 0.81433 0.73338 0.61915 0.88752 0.77567 0.97326 0.07110 0.08349 0.19323 1.17431 0.81433 0.73335 0.61926 0.76284 0.89487 0.97886 0.07283 0.07629 0.19794 1.17425 0.81439 0.72660 0.68266 0.85942 0.92454 0.92284 0.11485 0.21650 0.21303 1.17425 0.81439 0.72660 0.68243 0.92417 0.86074 0.92196 0.21572 0.11708 0.21158 0.51029 0.22106 0.50972 0.25790 0.51134 0.26120 0.51056 0.27374 0.50708 0.23656 0.51138 0.26298 0.49491 0.18858 0.49487 0.18810 0.50741 0.23237 0.51412 0.26787 0.51410 0.26801 0.50744 0.23243 0.51054 0.28556 0.50925 0.24590 0.50861 0.26880 0.50912 0.24525 0.51063 0.28585 0.50865 0.26920 0.47190 0.14390 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 I I I O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.161245 0.179919 0.161025 -0.264446 -0.419950 -0.204788 -0.206198 -0.180925 -0.321748 -0.321302 -0.109693 -0.381793 0.662639 0.561261 0.553044 -0.756901 -0.735947 -0.749778 -0.679935 0.049722 0.056309 0.153758 -0.325435 -0.324882 -0.649074 -0.648932 0.268654 0.232373 0.227463 0.215700 0.256361 0.225645 0.316505 0.317031 0.260216 0.218008 0.217893 0.260132 0.203898 0.244851 0.222590 0.245629 0.203519 0.222146 0.384194 0.00000 -5.44703857e-01 4.45389195e-01 4.15102901e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3845 1.1321 10.5509 10.7014 -175.7560 -185.7666 -208.0824 6.0835 6.7438 -6.5128 14.1123 4.1017 -18.2141 6.0835 6.7438 -6.5128 -120.5619 26.3347 145.9424 -35.4912 37.2154 120.7424 -12.1650 -0.8476 114.9854 -6.3966 -8203.5903 -8095.0377 -1231.5733 -113.7615 113.1261 60.9012 -15.5633 -128.1118 233.3331 -2773.0745 -1951.7117 -1698.9108 186.0412 -153.4055 68.9402 0 -1139.612744 4.536E-9 2.191E-5 10.49217,3.0495354,-13.5417054,4.5229583,5.0138156,-4.8421355 C01 [X(C16H19I3N2O5)] -0.5447039 0.4453892 4.151029 @ 0.000009570 -0.000000190 -0.000002669 0.000011005 0.000001890 0.000021880 0.000012843 -0.000005340 0.000012130 0.000002534 0.000002453 -0.000004003 -0.000013953 -0.000008243 0.000008216 -0.000013592 -0.000024423 -0.000011132 0.000021384 -0.000010460 -0.000006943 -0.000001114 -0.000001809 -0.000014958 -0.000075169 0.000032688 0.000000009 0.000012237 -0.000033104 0.000026827 -0.000046938 -0.000008764 -0.000006616 -0.000008078 0.000013517 -0.000002137 -0.000013147 -0.000046234 -0.000012566 0.000054109 -0.000009409 0.000007722 0.000000471 0.000102115 -0.000008872 0.000041957 -0.000023133 0.000043180 -0.000049772 0.000031510 -0.000037084 -0.000023717 -0.000059259 -0.000014165 -0.000006539 -0.000011262 0.000001612 0.000036996 0.000005998 0.000030611 -0.000027103 0.000002483 0.000010577 0.000012160 0.000007374 -0.000002416 -0.000013525 0.000001780 -0.000055064 0.000023867 0.000015562 0.000003729 0.000026262 0.000006505 0.000015821 -0.000002028 0.000017241 -0.000001087 0.000005735 -0.000006154 -0.000000655 -0.000007725 -0.000007214 0.000001564 -0.000005574 -0.000003484 0.000001980 -0.000007238 0.000002680 -0.000001243 -0.000005484 0.000002610 -0.000005124 -0.000010254 -0.000003650 -0.000004888 0.000047139 -0.000018980 0.000006304 -0.000030553 0.000037571 -0.000004784 0.000043174 -0.000036494 0.000009707 0.000015992 -0.000008947 0.000009776 -0.000002136 0.000009622 0.000000801 -0.000002462 0.000015819 -0.000008371 0.000007708 0.000007210 -0.000005856 0.000001879 0.000003524 -0.000023148 0.000000280 -0.000007045 -0.000014095 -0.000003027 0.000009743 0.000000413 -0.000007462 0.000004412 0.000024145 -0.000009982 0.000010422 0.000019929 -0.000000727 -0.000011128 -0.000009052 680.8950100000005 AuxInfo=1/0/N:19,25,26,12,23,24,11,14,15,18,17,16,13,20,21,22,3,2,1,9,10,6,7,5,8,4/E:(2,3)(5,6)(8,9)(11,12)(14,15)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:45IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s6s9s14;s7s10s15;s5s8s11;s9;s10;s23;s24;s11;s12;s12;s19;s19;s19;s9;s10;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000029419 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H19I3N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 680.8950100000005 0 1 AuxInfo=1/0/N:19,25,26,12,23,24,11,14,15,18,17,16,13,20,21,22,3,2,1,9,10,6,7,5,8,4/E:(2,3)(5,6)(8,9)(11,12)(14,15)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:45IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s6s9s14;s7s10s15;s5s8s11;s9;s10;s23;s24;s11;s12;s12;s19;s19;s19;s9;s10;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6897.inp" -scrdir="/scratch/" chk=000029419-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 000029419 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 45 127 127 127 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000094 0.089873 0.025562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.648916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2225.8091979831 301 685 301 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680.8950100000005 AuxInfo=1/0/N:19,25,26,12,23,24,11,14,15,18,17,16,13,20,21,22,3,2,1,9,10,6,7,5,8,4/E:(2,3)(5,6)(8,9)(11,12)(14,15)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:45IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s6s9s14;s7s10s15;s5s8s11;s9;s10;s23;s24;s11;s12;s12;s19;s19;s19;s9;s10;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.142767 0.000000 6.171323 6.155145 0.000000 3.193608 3.316177 6.395177 0.000000 6.471161 4.133753 9.182963 3.653195 0.000000 7.186376 3.708334 3.719449 5.727683 7.704776 0.000000 3.739696 7.122026 3.778391 5.629260 9.179721 6.080143 0.000000 5.606568 3.882099 8.911467 2.813707 2.329436 7.306234 8.295547 0.000000 7.248466 3.781385 3.780655 5.690407 7.066517 2.337459 6.630328 7.374864 0.000000 3.792017 7.296087 3.728164 5.681680 8.798884 6.582439 2.337123 8.491680 6.281545 0.000000 4.170976 3.490099 7.227400 1.488781 2.382961 6.435919 6.841178 2.500723 5.934897 6.484390 0.000000 3.960110 5.011463 7.930615 2.498200 3.024483 7.720917 7.134215 3.443345 7.030125 6.467812 1.550604 0.000000 3.090008 3.108163 4.995774 1.400172 4.655429 4.633028 4.599805 4.059255 4.599893 4.634710 2.469407 3.411525 0.000000 4.980450 3.096861 3.103329 3.774304 6.244934 2.443644 4.583432 5.966510 2.438533 4.634553 4.502514 5.564766 2.479842 0.000000 3.103330 4.979263 3.105509 3.741678 7.030764 4.581422 2.437561 6.499609 4.639226 2.444239 4.762278 5.257398 2.480280 2.474187 0.000000 2.145996 4.431999 4.435272 2.431653 5.871730 5.103101 3.317012 5.226802 5.125151 3.339184 3.533742 4.000694 1.423399 2.835956 1.416751 0.000000 4.424214 2.151139 4.435327 2.481396 4.928967 3.339850 5.078779 4.553304 3.313366 5.150083 3.192175 4.406886 1.424698 1.417473 2.837756 2.441230 0.000000 4.430722 4.424479 2.156173 4.239205 7.159457 3.309456 3.324048 6.790568 3.346221 3.330053 5.124576 5.895073 2.839851 1.417056 1.417195 2.434907 2.436635 0.000000 3.977515 5.983990 8.949890 3.094861 3.675038 8.758393 7.556764 3.445053 8.347033 7.152362 2.592448 1.541261 4.253995 6.644812 6.039744 4.674701 5.432670 6.876284 0.000000 6.502596 3.286635 3.298380 5.038643 6.961506 1.264722 5.723465 6.829343 1.380380 5.819556 5.600285 6.788744 3.876717 1.526488 3.869279 4.360329 2.557563 2.559071 7.942565 0.000000 3.305594 6.493211 3.305875 4.985488 8.368659 5.706620 1.265056 7.765267 5.841361 1.379438 6.029186 6.266625 3.875311 3.869011 1.526132 2.557031 4.359834 2.560122 6.874015 5.109061 0.000000 5.343703 3.574352 8.414792 2.436070 1.408172 7.035667 8.060955 1.241232 6.731877 7.932510 1.530090 2.535539 3.607651 5.482618 6.054651 4.811457 4.084294 6.307276 3.006912 6.370713 7.362200 0.000000 8.718905 4.694715 4.709953 7.042174 8.037993 2.892732 7.910420 8.460752 1.474727 7.592616 7.198247 8.337310 6.019045 3.843124 6.057481 6.589603 4.677642 4.711274 9.680768 2.505708 7.184152 7.844252 0.000000 4.715032 8.760074 4.657216 7.024558 10.158004 7.849837 2.891036 9.814913 7.599801 1.474507 7.831816 7.666120 6.050679 6.050810 3.846614 4.700678 6.610795 4.695448 8.218576 7.159435 2.504035 9.283213 8.839880 0.000000 9.437005 4.598800 6.153029 7.324795 7.599383 3.872668 9.118546 8.271652 2.510942 8.743867 7.228061 8.418556 6.536751 4.733598 7.074291 7.356305 5.192432 5.825654 9.784355 3.517594 8.337897 7.636754 1.542876 10.058448 0.000000 4.618670 9.503539 6.097795 7.313148 10.311462 9.077125 3.870491 9.996642 8.731583 2.509460 8.013525 7.559222 6.580858 7.071235 4.739582 5.224171 7.387555 5.810864 7.917378 8.315725 3.515966 9.460076 10.036704 1.542665 11.151373 0.000000 4.731501 3.065467 6.773084 2.135499 2.521875 5.911680 6.956031 3.248537 5.095662 6.396208 1.105721 2.185137 2.543769 4.024646 4.671911 3.674062 2.839155 4.778891 3.531228 4.967189 6.028637 2.152380 6.307235 7.795723 6.278298 8.107773 0.000000 4.994203 5.405580 8.565086 3.426423 2.750245 8.265553 8.071392 3.877419 7.323342 7.202926 2.154379 1.107083 4.261867 6.176897 6.089288 4.927111 5.052581 6.600344 2.189557 7.271944 7.123952 2.814827 8.538132 8.390690 8.464594 8.256646 2.420730 0.000000 3.346241 5.312451 7.259363 2.687880 3.996358 7.542629 6.393433 4.361146 6.758087 5.502465 2.155946 1.106551 3.196174 5.225984 4.577552 3.437834 4.271174 5.324814 2.187605 6.539547 5.450654 3.470727 8.124281 6.656824 8.375158 6.521184 2.510996 1.783909 0.000000 4.238586 6.992017 9.485460 4.039730 4.539527 9.625124 7.906615 4.522519 9.097854 7.310998 3.538617 2.185336 5.056868 7.407105 6.550002 5.253992 6.287785 7.493374 1.104457 8.751309 7.205884 4.050634 10.451364 8.238543 10.593939 7.741007 4.355270 2.569419 2.487438 0.000000 3.250805 5.892025 8.578713 2.744402 4.262375 8.439498 6.858124 3.418787 8.299098 6.746731 2.811004 2.189108 3.889788 6.363696 5.564444 4.170234 5.179187 6.500420 1.102789 7.724164 6.320929 3.269599 9.674894 7.784068 9.900262 7.516367 3.847914 3.105261 2.581344 1.790322 0.000000 4.949572 6.128823 9.766719 3.598387 3.256156 9.214337 8.484471 3.003469 8.854102 8.189426 2.923218 2.202304 4.902622 7.260044 6.914811 5.524863 5.952199 7.650503 1.105063 8.458663 7.838747 2.748472 10.118384 9.289462 10.076373 9.014661 3.876035 2.517162 3.112612 1.784906 1.786052 0.000000 6.894054 3.902748 3.942265 5.403872 6.640969 3.228619 6.590667 7.182057 1.022187 5.910631 5.478534 6.426028 4.354290 2.535983 4.446378 4.849992 3.239476 3.316333 7.819454 2.072119 5.650132 6.398376 2.162008 7.241944 2.907042 8.270259 4.562096 6.638043 6.092688 8.497247 7.868053 8.367746 0.000000 3.905841 6.988841 3.849949 5.440045 8.267362 6.531496 3.228712 8.217949 5.882451 1.022135 6.032816 5.950276 4.418519 4.439163 2.546402 3.285519 4.895958 3.288391 6.787993 5.613244 2.071782 7.530057 7.198609 2.162000 8.261567 2.908735 5.833578 6.572693 4.943602 6.922583 6.532705 7.824610 5.369266 0.000000 9.021616 4.936370 4.689601 7.401373 8.624273 2.412810 7.910143 8.792586 2.073802 7.891657 7.730079 8.952804 6.344423 4.045019 6.270951 6.875963 4.964691 4.875946 10.212815 2.540824 7.341394 8.311456 1.103047 9.102601 2.187225 10.378343 6.931837 9.248583 8.758940 11.030011 10.104603 10.638528 2.995884 7.630597 0.000000 9.185541 5.674283 4.703104 7.766123 8.797722 3.713659 8.163828 9.345694 2.110682 7.634080 7.886973 8.899833 6.676795 4.458692 6.417448 7.090685 5.421550 5.079166 10.293222 3.253969 7.394463 8.650029 1.106921 8.780542 2.192495 10.007494 6.954754 9.058751 8.583267 10.988324 10.321029 10.796949 2.494101 7.199232 1.787455 0.000000 5.690203 9.241996 4.620979 7.769275 10.748497 8.072877 3.711663 10.573709 7.640393 2.110716 8.481486 8.332557 6.716769 6.405799 4.461726 5.448344 7.117179 5.055587 9.012461 7.355611 3.251710 9.963468 8.773896 1.107057 10.036408 2.193220 8.320706 8.968196 7.295785 9.021262 8.661211 10.084430 7.259114 2.492204 9.065795 8.576698 0.000000 4.965102 9.019746 4.673962 7.350875 10.680957 7.857325 2.410790 10.120757 7.920805 2.074020 8.318725 8.265737 6.352539 6.264915 4.044538 4.972038 6.879208 4.868336 8.724950 7.327703 2.539228 9.705957 9.132782 1.103047 10.417092 2.186894 8.344708 9.073749 7.317003 8.806696 8.171035 9.769427 7.694950 2.995761 9.266882 9.118412 1.787389 0.000000 9.341675 4.719509 6.472051 7.205711 7.161068 4.603858 9.323311 8.122482 2.803433 8.697014 6.908509 7.978669 6.499718 4.945272 7.148850 7.339436 5.267913 6.005633 9.408636 3.981723 8.426082 7.355243 2.204996 10.017129 1.106040 11.011010 5.882633 7.900830 7.932601 10.158143 9.638614 9.697433 2.798539 8.102298 3.115203 2.568822 9.973263 10.485375 0.000000 9.214553 3.855507 6.456162 6.858656 7.011427 3.635034 9.112344 7.537272 2.785983 8.937811 6.784259 8.091569 6.197512 4.598160 7.037837 7.163354 4.834522 5.849020 9.374136 3.434356 8.393605 7.014109 2.188793 10.310616 1.103575 11.364868 5.912246 8.174540 8.171197 10.255686 9.456631 9.577538 3.274202 8.504916 2.522844 3.107837 10.402596 10.621546 1.791158 0.000000 10.518572 5.587164 6.889220 8.412463 8.562309 4.594886 10.037789 9.261633 3.456961 9.685170 8.307565 9.501401 7.624128 5.744657 8.079673 8.423641 6.263414 6.785889 10.868894 4.430300 9.293340 8.656229 2.184012 10.956609 1.105159 12.097136 7.355127 9.514185 9.467671 11.680695 10.993311 11.135023 3.901042 9.216354 2.537490 2.519859 10.872938 11.293073 1.787591 1.791201 0.000000 3.872955 9.254791 6.419601 6.813846 9.908784 9.091872 3.630555 9.410522 8.918299 2.777922 7.594425 7.110111 6.221687 7.030905 4.596073 4.851459 7.178945 5.834188 7.284987 8.376399 3.427545 8.973091 10.287282 2.187199 11.349947 1.103566 7.832433 7.892293 6.134907 7.105264 6.787650 8.365435 8.490818 3.268728 10.595314 10.373282 3.107504 2.524494 11.233630 11.458311 12.337005 0.000000 4.737512 9.455725 6.394703 7.236299 9.948022 9.281441 4.606115 9.865975 8.668146 2.805366 7.740374 7.148186 6.572798 7.151002 4.960001 5.320068 7.393335 5.989974 7.585225 8.399834 3.985004 9.219291 9.970949 2.204571 10.997810 1.105945 7.777388 7.729805 6.068921 7.323676 7.331663 8.690223 8.092216 2.804357 10.424099 9.903979 2.566152 3.114790 10.749987 11.249804 11.952006 1.791025 0.000000 5.606422 10.577758 6.836401 8.393087 11.401036 9.987684 4.587978 11.061378 9.681322 3.456148 9.107095 8.615706 7.662876 8.075300 5.748152 6.289928 8.450973 6.771010 8.912928 9.270259 4.426364 10.545566 10.944049 2.184362 12.107704 1.105149 9.211035 9.300894 7.577379 8.677014 8.497324 10.009125 9.240144 3.904617 11.256951 10.858700 2.525012 2.534105 11.981994 12.357084 13.025115 1.791772 1.787938 0.000000 7.247913 4.608890 10.015361 4.389538 0.995500 8.285614 9.988421 2.412495 7.772966 9.724182 3.260694 3.879759 5.455662 7.011642 7.885408 6.706771 5.676966 7.988752 4.268398 7.641243 9.234592 1.973291 8.657920 11.084651 8.106749 11.231517 3.472521 3.597380 4.906588 5.122641 4.820219 3.625634 7.418584 9.224043 9.195763 9.468168 11.699012 11.573012 7.704134 7.432058 9.014641 10.788519 10.890105 12.317932 0.000000 C16H19I3N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680.8950100000005 AuxInfo=1/0/N:19,25,26,12,23,24,11,14,15,18,17,16,13,20,21,22,3,2,1,9,10,6,7,5,8,4/E:(2,3)(5,6)(8,9)(11,12)(14,15)(18,19)(20,21)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:45IIIOOO1O1O1NNCCC3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s11;s4;;;s1s13s15;s2s13s14;s3s14s15;s12;s6s9s14;s7s10s15;s5s8s11;s9;s10;s23;s24;s11;s12;s12;s19;s19;s19;s9;s10;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0988781 0.0902940 0.0508253 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= 18336 NPrTT= 91083 LenC2= 15293 LenP2D= 46165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 3.19D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1139.06183554576 -1138.00773527480 1.054100270961 -1139.02665594255 -1.018920667758 -1139.55909047593 -0.532434533372 -1139.57237956921 -0.013289093282 -1139.60882669282 -0.036447123617 -1139.61195437428 -0.003127681456 -1139.61237772506 -0.000423350780 -1139.61248550560 -0.000107780540 -1139.61253774596 -0.000052240355 -1139.61256540827 -0.000027662313 -1139.61257632695 -0.000010918683 -1139.61257710009 -0.000000773140 -1139.61257751541 -0.000000415321 -1139.61257752227 -0.000000006862 -1139.61257752414 -0.000000001864 -1139.61257752422 -0.000000000085 -1139.61257752428 -0.000000000058 -1139.61257752429 -0.000000000007 -1139.61257752 19 1.110425223431e+03 -7.098572526213e+03 2.622725527275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 294547 IEndB= 294547 NGot= 402653184 MDV= 402466180 LenX= 402466180 LenY= 402375138 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652429 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 137 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.89D+02 8.24D+00. AX will form 137 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.29D+02 2.13D+00. 135 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 7.66D-01 8.39D-02. 135 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 9.52D-04 2.15D-03. 102 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.59D-07 2.23D-05. 17 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.78D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 4.95D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 664 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.488 5.309 346.272 -3.275 1.754 180.459 585.616 -1.018 571.613 -4.210 7.797 382.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9401.500S Wed May 3 07:33:21 2017 -18.82393 -18.80982 -18.78132 -18.74675 -18.74608 -14.04101 -14.04005 -10.05113 -10.01929 -10.01850 -10.00671 -9.99522 -9.98559 -9.98413 -9.98305 -9.96040 -9.95973 -9.94361 -9.94266 -9.92027 -9.89939 -9.89828 -9.89000 -1.03078 -0.99010 -0.96009 -0.95921 -0.95146 -0.85817 -0.85705 -0.82796 -0.75611 -0.74897 -0.72361 -0.69834 -0.69764 -0.66879 -0.65696 -0.65512 -0.64497 -0.60147 -0.59843 -0.58748 -0.57035 -0.56535 -0.55406 -0.54319 -0.53778 -0.50673 -0.48569 -0.47466 -0.46542 -0.46486 -0.43726 -0.43381 -0.42833 -0.42221 -0.40871 -0.40604 -0.40385 -0.39999 -0.39103 -0.38150 -0.37854 -0.37593 -0.36315 -0.36190 -0.35580 -0.34806 -0.34728 -0.34493 -0.34083 -0.33586 -0.33245 -0.32993 -0.32815 -0.32047 -0.31774 -0.31693 -0.31176 -0.29732 -0.29059 -0.28741 -0.26449 -0.24847 -0.24534 -0.24328 -0.24201 -0.23600 -0.23434 -0.22935 -0.22564 -0.22135 -0.21514 -0.21077 -0.10913 -0.08152 -0.07831 -0.07021 -0.06708 -0.06372 -0.04324 -0.03446 0.00546 0.00903 0.02529 0.03143 0.03500 0.04153 0.04372 0.04430 0.04741 0.04774 0.05852 0.07137 0.07657 0.08563 0.10041 0.10611 0.11121 0.11680 0.11876 0.12201 0.12574 0.12830 0.13027 0.13434 0.14748 0.15402 0.15532 0.15755 0.15999 0.16145 0.16487 0.16694 0.16870 0.17107 0.17962 0.18645 0.19038 0.19298 0.19651 0.20103 0.20377 0.20973 0.21543 0.22602 0.23581 0.23987 0.24872 0.25374 0.25942 0.26325 0.26765 0.27226 0.27433 0.27893 0.28370 0.28859 0.29088 0.29747 0.30239 0.30414 0.30644 0.31528 0.32589 0.33179 0.33596 0.33934 0.34305 0.35415 0.36761 0.37091 0.37887 0.38242 0.38706 0.39109 0.39444 0.40448 0.40804 0.41594 0.41862 0.42751 0.43116 0.44343 0.44866 0.45378 0.45899 0.46282 0.47050 0.47469 0.47656 0.47947 0.49324 0.50048 0.50992 0.51744 0.52896 0.54243 0.55383 0.57396 0.58978 0.60695 0.60745 0.62075 0.63840 0.64191 0.65231 0.66211 0.66712 0.67331 0.69412 0.71400 0.72895 0.75823 0.78162 0.79262 0.79593 0.80480 0.80864 0.82286 0.82424 0.82622 0.83843 0.84646 0.84907 0.84956 0.85810 0.87764 0.88594 0.89389 0.91436 0.92030 0.93382 0.95145 0.96736 0.98212 0.98937 1.00081 1.01821 1.03002 1.03995 1.04654 1.06222 1.07006 1.07578 1.07921 1.08289 1.08688 1.09256 1.09985 1.10070 1.10984 1.13553 1.13905 1.14196 1.16234 1.17479 1.18630 1.19030 1.26882 1.27269 1.29981 1.32453 1.35218 1.35686 1.37079 1.37196 1.38296 1.42937 1.62557 1.68644 1.69592 1.71103 1.76662 13.11136 13.95302 14.27016 22.26115 22.37897 22.50565 22.50781 22.51890 22.52828 22.54493 22.55607 22.58091 22.59797 22.61444 22.61982 22.63773 22.66015 22.67390 22.82584 31.44859 31.45980 41.44812 41.52641 41.54239 41.55155 41.55357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 I I I O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.161543 0.179923 0.160979 -0.264338 -0.419972 -0.204778 -0.206181 -0.180948 -0.321753 -0.321232 -0.110395 -0.381616 0.662818 0.561223 0.552695 -0.757572 -0.735277 -0.749639 -0.679887 0.049710 0.056212 0.153950 -0.325520 -0.324745 -0.649089 -0.649011 0.268812 0.232383 0.227408 0.215693 0.256309 0.225662 0.316493 0.317012 0.260253 0.218038 0.217854 0.260108 0.203921 0.244844 0.222607 0.245649 0.203511 0.222141 0.384201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I I I O O O O O N N C C C C C C C C C C C C C C C C 0.161543 0.179923 0.160979 -0.264338 -0.035771 -0.204778 -0.206181 -0.180948 -0.005260 -0.004220 0.158417 0.078175 0.662818 0.561223 0.552695 -0.757572 -0.735277 -0.749639 0.017777 0.049710 0.056212 0.153950 0.152770 0.153217 0.022282 0.022291 0.00000 3.43076800e-01 -8.83098489e-02 4.19542138e+00 3.55487928e+02 5.30891459e+00 3.46272124e+02 -3.27503872e+00 1.75429394e+00 1.80458831e+02 -21.6135 -5.5867 -0.9709 -0.0004 -0.0003 0.0003 6.5610 20.0739 22.9096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.4091 20.0273 22.8287 25.7894 30.6218 33.9498 38.9616 41.7573 46.3730 62.9027 70.9685 78.7061 81.9192 90.5457 95.6063 109.3706 119.0615 123.3624 140.2617 150.7594 158.3707 162.0121 170.7572 190.8930 201.0854 207.7940 219.9281 223.0028 264.4012 277.7107 301.2484 308.7966 337.0973 365.8396 383.9853 388.2785 408.8617 423.4294 436.4987 468.2682 483.2352 536.8700 550.4860 555.4063 571.8209 590.6609 645.3158 654.2531 663.7982 684.5740 696.2394 700.1491 731.5210 747.3473 752.3410 771.9037 785.8018 815.1611 849.9897 881.1378 883.2123 893.9469 906.2405 921.3173 984.8628 1006.2368 1018.4378 1059.2729 1063.0760 1064.9583 1080.2241 1095.2580 1098.5598 1118.3216 1142.2358 1142.9106 1193.7007 1219.1315 1225.3660 1260.3762 1273.1577 1277.6956 1279.4917 1287.2335 1299.3933 1309.8417 1323.9659 1346.5821 1355.8957 1357.3633 1359.0280 1389.2930 1390.7440 1398.9057 1455.8144 1463.5974 1464.2904 1470.1639 1470.3981 1478.3467 1480.0260 1481.2723 1485.4017 1486.5904 1490.3718 1504.5826 1511.7763 1610.2794 1612.5353 1694.1978 2983.5288 2983.6996 2990.9185 2994.3740 2997.5700 2999.7569 3030.7001 3049.9526 3068.4819 3068.4950 3082.9013 3087.2342 3087.5703 3098.3199 3098.8575 3101.8389 3516.7103 3542.3019 3542.8865 2.4605 6.9455 5.4823 4.0666 5.0062 5.0928 4.2655 3.1734 8.8212 7.7386 5.4949 6.8179 6.7662 18.3000 20.3292 3.7315 4.1022 5.6673 7.7761 5.4714 3.7448 25.0727 3.3704 4.2057 1.9241 1.3924 1.5523 3.2556 3.0895 3.5449 2.7789 3.3330 3.3176 4.1172 8.3334 5.7265 5.7121 5.3386 3.1919 3.7415 5.2692 2.7981 2.4953 2.2225 1.3327 1.5661 4.4200 8.6295 8.2572 8.2316 4.3494 4.3451 2.2355 9.7430 8.9061 1.3960 1.4923 1.7775 4.4543 2.2260 2.3853 2.4820 2.6135 3.4267 5.2425 10.0504 2.3799 1.9314 3.5351 3.5411 3.0399 2.0879 2.0808 1.6626 1.7388 1.7282 3.4373 2.5632 1.3841 1.3954 1.3163 1.3869 1.1605 2.5535 9.2586 4.9820 8.2479 1.4210 1.3280 1.3535 1.6972 1.2149 1.2145 1.2155 1.0871 1.1445 1.1253 1.0641 1.0645 1.0452 1.1075 1.0973 1.0709 1.5104 1.7206 8.9852 9.8174 8.0092 8.0186 9.4888 1.0360 1.0358 1.0373 1.0598 1.0656 1.0654 1.0843 1.1011 1.0983 1.0983 1.1001 1.0978 1.0979 1.1019 1.1019 1.1003 1.0642 1.0777 1.0777 0.0007 0.0016 0.0017 0.0016 0.0028 0.0035 0.0038 0.0033 0.0112 0.0180 0.0163 0.0249 0.0268 0.0884 0.1095 0.0263 0.0343 0.0508 0.0901 0.0733 0.0553 0.3877 0.0579 0.0903 0.0458 0.0354 0.0442 0.0954 0.1273 0.1611 0.1486 0.1873 0.2221 0.3247 0.7239 0.5087 0.5626 0.5639 0.3583 0.4834 0.7250 0.4752 0.4455 0.4039 0.2568 0.3219 1.0845 2.1763 2.1437 2.2729 1.2422 1.2550 0.7048 3.2062 2.9701 0.4901 0.5429 0.6959 1.8961 1.0183 1.0963 1.1686 1.2646 1.7138 2.9960 5.9956 1.4544 1.2768 2.3539 2.3662 2.0900 1.4757 1.4795 1.2251 1.3367 1.3301 2.8858 2.2446 1.2245 1.3060 1.2571 1.3340 1.1194 2.4929 9.2103 5.0361 8.5182 1.5181 1.4385 1.4692 1.8469 1.3816 1.3840 1.4014 1.3575 1.4445 1.4215 1.3551 1.3560 1.3458 1.4294 1.4186 1.3922 1.9666 2.2518 11.9843 13.2197 12.2361 12.2848 16.0468 5.4335 5.4330 5.4671 5.5987 5.6412 5.6487 5.8680 6.0348 6.0928 6.0931 6.1602 6.1648 6.1667 6.2322 6.2345 6.2373 7.7547 7.9676 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