Gaussian 09 GINC-KIMIK2073 CBGUSER 000187191 EM64L-G09RevD.01 12-Oct-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 312.0546999999998 0 1 AuxInfo=1/0/N:13,14,15,8,7,11,10,18,16,17,12,19,9,1,5,6,3,4,2/E:(1,2,3)/CRV:11.3,12.3,17.1,18.1/rA:44BrOO1O1NNCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s7;s8;s3s5s10;s9;s9;s9;s5;s6s16;s1s11;s2s4s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s5;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7707.inp" -scrdir="/scratch/" chk=000187191.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 000187191 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 9 19 12 19 12 16 41 17 19 44 8 10 20 21 11 22 23 13 14 15 12 24 25 18 26 27 28 29 30 31 32 33 34 35 36 17 37 38 39 40 42 43 1.9746 1.5013 1.3678 1.2218 1.2244 1.4003 1.4785 1.0346 1.4809 1.3867 1.0164 1.5326 1.5326 1.1091 1.109 1.5363 1.117 1.1063 1.5186 1.5251 1.5206 1.5177 1.1133 1.1084 1.5196 1.1102 1.1082 1.0967 1.0957 1.1082 1.0954 1.0976 1.0979 1.0966 1.0954 1.1013 1.5439 1.1199 1.1132 1.1174 1.113 1.1015 1.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 9 12 12 16 17 17 19 8 8 8 10 10 20 7 7 7 11 11 22 2 2 2 13 13 14 7 7 7 12 12 24 8 8 8 18 18 26 3 3 5 9 9 9 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 5 5 5 17 17 37 6 6 6 16 16 39 1 1 1 11 11 42 2 2 4 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 16 41 41 19 44 44 10 20 21 20 21 21 11 22 23 22 23 23 13 14 15 14 15 15 12 24 25 24 25 25 18 26 27 26 27 27 5 10 10 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38 16 39 40 39 40 40 11 42 43 42 43 43 4 6 6 120.4502 119.8565 120.3613 115.3701 121.4663 118.4587 119.654 112.548 110.3211 109.5794 109.8158 109.0128 105.3009 111.7357 109.992 110.1237 108.9967 110.0847 105.7267 108.2032 99.5382 108.0607 113.2245 113.4858 113.1491 113.062 109.5491 111.1088 107.328 110.2593 105.1589 109.6466 110.0475 110.3413 110.1291 110.9314 105.6845 120.8746 122.9136 116.0796 111.9889 111.8871 111.5271 107.4818 106.605 107.0417 111.1631 111.4792 111.416 107.9992 107.9204 106.6571 111.7142 111.5204 111.3167 107.6861 106.8655 107.4965 111.8666 109.1228 108.4246 109.6332 111.006 106.6303 112.8612 109.1957 107.8432 110.1336 110.0515 106.5335 111.0941 106.4674 106.2797 112.4554 111.6198 108.6012 125.084 108.3044 126.6097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 19 19 19 9 9 16 16 41 41 12 12 12 41 41 41 19 19 19 44 44 44 17 17 44 44 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 2 14 14 14 15 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 14 7 7 24 24 25 25 8 8 8 26 26 26 27 27 27 5 5 5 37 37 37 38 38 38 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 9 9 9 19 19 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 13 14 15 4 6 3 10 3 10 17 37 38 17 37 38 16 39 40 16 39 40 2 4 2 4 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 18 26 27 18 26 27 18 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 5 3 5 3 5 1 42 43 1 42 43 1 42 43 6 39 40 6 39 40 6 39 40 -59.4808 -177.9172 63.7828 -5.2917 174.24 9.2282 -174.8316 164.5697 -19.49 105.7145 -15.7749 -131.5462 -50.8065 -172.2958 71.9328 -72.1061 50.7365 166.1169 100.4183 -136.7391 -21.3587 179.1789 -1.2985 6.7422 -173.7352 173.2348 52.0406 -64.0946 50.1981 -70.9961 172.8688 -65.2942 173.5116 57.3764 -86.0581 154.2926 38.5371 37.2609 -82.3885 161.8561 152.1489 32.4995 -83.2559 -169.1812 -47.8992 68.3451 -47.4115 73.8704 -169.8853 68.126 -170.5921 -54.3478 -52.9323 -173.6866 66.4466 56.3927 -64.3616 175.7716 -172.8479 66.3978 -53.469 -179.4441 -58.8858 60.1408 65.9231 -173.5186 -54.492 -65.0042 55.554 174.5807 53.9742 174.5411 -65.4071 173.9707 -65.4623 54.5895 -55.2324 65.3346 -174.6136 -114.6017 69.5491 6.3158 -169.5334 120.342 -55.5072 178.933 -61.8454 60.5033 57.7002 176.9218 -60.7295 -58.9448 60.2768 -177.3745 91.2101 -31.108 -148.2673 -147.5954 90.0865 -27.0728 -30.0486 -152.3667 90.474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13366 NPrTT= 65800 LenC2= 12156 LenP2D= 38047. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 2.63D-03 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00153 0.00210 0.00335 0.00357 0.00414 0.00457 0.00475 0.00501 0.00529 0.00706 0.01080 0.01337 0.01457 0.02020 0.02517 0.02923 0.03576 0.03610 0.03762 0.03869 0.04063 0.04123 0.04384 0.04666 0.04765 0.04890 0.05139 0.05208 0.05398 0.05408 0.05589 0.05611 0.05632 0.05642 0.05695 0.05731 0.05834 0.05867 0.06774 0.07772 0.08077 0.08145 0.08361 0.08456 0.09459 0.09643 0.09743 0.11754 0.11985 0.12228 0.12817 0.13198 0.13875 0.14501 0.15430 0.15650 0.15923 0.15968 0.15982 0.15988 0.16000 0.16008 0.16026 0.16069 0.16109 0.16283 0.16512 0.16844 0.18687 0.19290 0.20690 0.21580 0.22183 0.22320 0.22384 0.22977 0.23389 0.24700 0.25072 0.25307 0.27652 0.28391 0.29155 0.29355 0.29643 0.29985 0.30126 0.30500 0.30722 0.31060 0.31580 0.31734 0.31913 0.32124 0.32227 0.32281 0.32494 0.32610 0.32672 0.32779 0.32816 0.32870 0.32990 0.33137 0.33446 0.33554 0.33706 0.33907 0.33950 0.33976 0.34078 0.34136 0.34194 0.34323 0.34915 0.36895 0.42141 0.44652 0.45709 0.46448 0.48382 0.56620 0.75230 0.81479 0.95179 RFO step: Lambda=-8.40147307D-09. 1 2 3 0.00148955 0.00000109 0.00000000 0.00000075 0.00000005 0.00000005 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 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 A78 A79 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 D102 D103 3.85826 2.88664 2.63384 2.40762 2.39754 2.60880 2.77415 1.94822 2.79276 2.60154 1.92821 2.92166 2.91961 2.09041 2.09398 2.93111 2.09406 2.09794 2.91274 2.90675 2.91282 2.90392 2.09491 2.09327 2.88866 2.09015 2.09132 2.08708 2.08868 2.08098 2.08723 2.08553 2.08537 2.08714 2.08869 2.08082 2.92596 2.08928 2.09570 2.09187 2.08663 2.08151 2.08098 2.10894 2.12704 2.12621 2.02834 2.15744 2.08793 2.03421 1.97228 1.90546 1.91349 1.88704 1.90589 1.87717 1.95199 1.89995 1.91239 1.91286 1.91517 1.86959 1.90558 1.77504 1.90985 1.94834 1.96760 1.94718 1.95487 1.90316 1.93604 1.87086 1.93004 1.86528 1.93723 1.91075 1.91602 1.91467 1.91476 1.86916 2.14154 2.13161 2.00992 1.92785 1.90891 1.93797 1.88696 1.90359 1.89759 1.91646 1.93196 1.93141 1.89489 1.89494 1.89334 1.92883 1.90780 1.93879 1.88606 1.90477 1.89655 1.96432 1.85730 1.94127 1.91844 1.90499 1.87500 2.01282 1.91873 1.85353 1.89743 1.89522 1.88165 1.94654 1.82008 1.82108 1.97003 1.96817 1.92672 2.19808 1.90702 2.17808 -1.10165 3.12071 1.05940 0.03522 -3.10532 -0.00346 3.12252 3.07531 -0.08190 2.35614 0.25379 -1.78312 -0.72596 -2.82831 1.41797 -1.19002 0.96224 2.99331 2.04608 -2.08484 -0.05378 -3.03268 0.10994 0.01708 -3.12348 -3.13554 1.03144 -1.00789 1.04708 -1.06913 -3.10846 -1.00520 -3.12141 1.12244 -1.17843 3.03698 0.98737 0.93263 -1.13514 3.09843 2.97016 0.90240 -1.14722 -3.12962 -1.01341 1.03374 -1.02090 1.09531 -3.14073 1.02751 -3.13946 -1.09231 -0.96039 -3.03519 1.15381 0.98831 -1.08649 3.10252 -3.08694 1.12144 -0.97274 3.13152 -1.05977 1.03991 1.10167 -3.08962 -0.98994 -1.11736 0.97454 3.07421 0.94699 3.02059 -1.16992 3.07112 -1.13846 0.95422 -1.00351 1.07009 -3.12042 -0.66370 2.49342 1.42311 -1.70296 -2.83285 0.32426 -3.12984 -1.08748 1.11094 1.03945 3.08180 -1.00296 -1.00927 1.03308 -3.05168 1.44606 -0.71743 -2.76021 -2.77033 1.34936 -0.69342 -0.71808 -2.88158 1.35883 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00036 -0.00025 -0.00026 -0.00026 -0.00036 -0.00037 -0.00037 -0.00001 -0.00003 0.00010 0.00008 -0.00005 -0.00004 -0.00004 -0.00013 -0.00012 -0.00013 -0.00008 -0.00007 -0.00007 -0.00034 -0.00028 -0.00031 -0.00025 -0.00020 -0.00023 -0.00028 -0.00023 -0.00026 -0.00027 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 -0.00029 -0.00029 -0.00028 0.00026 0.00030 0.00029 0.00025 0.00029 0.00028 0.00026 0.00030 0.00029 0.00031 0.00029 0.00030 0.00031 0.00030 0.00031 0.00031 0.00030 0.00031 0.00020 0.00022 0.00023 0.00021 0.00023 0.00023 0.00019 0.00021 0.00022 0.00005 -0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00008 0.00009 0.00010 0.00011 0.00012 0.00013 0.00007 0.00008 0.00009 -0.00004 -0.00004 -0.00004 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00001 0.00001 -0.00010 0.00002 0.00005 -0.00008 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00007 0.00005 0.00003 -0.00005 0.00003 0.00006 -0.00004 0.00004 -0.00002 -0.00006 0.00006 0.00004 0.00001 0.00007 0.00002 -0.00007 0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00013 0.00003 0.00005 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00009 0.00003 0.00002 0.00006 0.00005 -0.00008 0.00004 -0.00011 0.00001 0.00004 0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00009 -0.00007 0.00033 0.00031 0.00028 -0.00066 -0.00065 0.00006 0.00000 0.00018 0.00012 0.00152 0.00147 0.00153 0.00140 0.00135 0.00142 -0.00066 -0.00067 -0.00073 -0.00125 -0.00125 -0.00132 -0.00024 -0.00023 0.00033 0.00034 -0.00088 -0.00085 -0.00083 -0.00081 -0.00077 -0.00076 -0.00086 -0.00082 -0.00081 -0.00049 -0.00043 -0.00050 -0.00051 -0.00045 -0.00051 -0.00047 -0.00041 -0.00048 -0.00088 -0.00085 -0.00086 -0.00083 -0.00081 -0.00082 -0.00092 -0.00090 -0.00090 0.00058 0.00065 0.00060 0.00059 0.00066 0.00061 0.00062 0.00069 0.00064 0.00069 0.00066 0.00067 0.00070 0.00067 0.00068 0.00070 0.00066 0.00068 0.00058 0.00063 0.00057 0.00054 0.00058 0.00053 0.00056 0.00061 0.00055 -0.00084 -0.00078 -0.00088 -0.00082 -0.00085 -0.00079 -0.00035 -0.00039 -0.00036 -0.00035 -0.00040 -0.00037 -0.00035 -0.00039 -0.00036 -0.00045 -0.00037 -0.00039 -0.00043 -0.00035 -0.00037 -0.00046 -0.00037 -0.00040 3.85826 2.88665 2.63374 2.40764 2.39760 2.60872 2.77418 1.94825 2.79277 2.60154 1.92821 2.92167 2.91965 2.09042 2.09396 2.93111 2.09407 2.09794 2.91274 2.90673 2.91283 2.90391 2.09490 2.09328 2.88868 2.09014 2.09132 2.08709 2.08867 2.08099 2.08722 2.08552 2.08538 2.08714 2.08869 2.08082 2.92592 2.08929 2.09572 2.09185 2.08664 2.08150 2.08098 2.10889 2.12698 2.12626 2.02837 2.15739 2.08796 2.03427 1.97224 1.90550 1.91347 1.88698 1.90595 1.87720 1.95200 1.90001 1.91241 1.91279 1.91520 1.86954 1.90556 1.77505 1.90984 1.94836 1.96757 1.94721 1.95474 1.90318 1.93610 1.87086 1.93007 1.86530 1.93723 1.91074 1.91602 1.91470 1.91474 1.86915 2.14152 2.13162 2.00993 1.92783 1.90888 1.93800 1.88693 1.90360 1.89763 1.91644 1.93193 1.93145 1.89488 1.89494 1.89333 1.92887 1.90780 1.93874 1.88607 1.90478 1.89653 1.96424 1.85733 1.94130 1.91850 1.90503 1.87492 2.01286 1.91862 1.85354 1.89748 1.89524 1.88164 1.94651 1.82007 1.82109 1.97002 1.96819 1.92674 2.19806 1.90712 2.17801 -1.10133 3.12102 1.05968 0.03457 -3.10598 -0.00339 3.12252 3.07549 -0.08178 2.35765 0.25525 -1.78159 -0.72456 -2.82695 1.41938 -1.19069 0.96157 2.99258 2.04483 -2.08610 -0.05509 -3.03292 0.10971 0.01741 -3.12314 -3.13642 1.03060 -1.00872 1.04627 -1.06990 -3.10922 -1.00606 -3.12223 1.12163 -1.17893 3.03655 0.98687 0.93212 -1.13559 3.09792 2.96969 0.90198 -1.14769 -3.13050 -1.01427 1.03288 -1.02173 1.09450 -3.14154 1.02659 -3.14036 -1.09322 -0.95981 -3.03454 1.15441 0.98890 -1.08583 3.10313 -3.08632 1.12213 -0.97210 3.13221 -1.05911 1.04059 1.10237 -3.08895 -0.98926 -1.11666 0.97520 3.07489 0.94757 3.02121 -1.16934 3.07166 -1.13788 0.95475 -1.00295 1.07070 -3.11986 -0.66454 2.49264 1.42223 -1.70378 -2.83370 0.32347 -3.13019 -1.08787 1.11058 1.03909 3.08141 -1.00333 -1.00963 1.03269 -3.05204 1.44561 -0.71780 -2.76060 -2.77076 1.34902 -0.69378 -0.71854 -2.88195 1.35843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.005964 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.604611e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 9 19 12 19 12 16 41 17 19 44 8 10 20 21 11 22 23 13 14 15 12 24 25 18 26 27 28 29 30 31 32 33 34 35 36 17 37 38 39 40 42 43 2.0417 1.5275 1.3938 1.2741 1.2687 1.3805 1.468 1.031 1.4779 1.3767 1.0204 1.5461 1.545 1.1062 1.1081 1.5511 1.1081 1.1102 1.5414 1.5382 1.5414 1.5367 1.1086 1.1077 1.5286 1.1061 1.1067 1.1044 1.1053 1.1012 1.1045 1.1036 1.1035 1.1045 1.1053 1.1011 1.5483 1.1056 1.109 1.107 1.1042 1.1015 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 9 12 12 16 17 17 19 8 8 8 10 10 20 7 7 7 11 11 22 2 2 2 13 13 14 7 7 7 12 12 24 8 8 8 18 18 26 3 3 5 9 9 9 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 5 5 5 17 17 37 6 6 6 16 16 39 1 1 1 11 11 42 2 2 4 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 16 41 41 19 44 44 10 20 21 20 21 21 11 22 23 22 23 23 13 14 15 14 15 15 12 24 25 24 25 25 18 26 27 26 27 27 5 10 10 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38 16 39 40 39 40 40 11 42 43 42 43 43 4 6 6 120.8335 121.8707 121.8229 116.2154 123.612 119.6294 116.5515 113.0034 109.1746 109.6349 108.1194 109.1997 107.5538 111.8407 108.8589 109.572 109.5987 109.7312 107.1194 109.1817 101.7021 109.4265 111.6318 112.7351 111.5654 112.0058 109.0428 110.9271 107.1926 110.583 106.8729 110.9953 109.4779 109.7797 109.7027 109.7077 107.0949 122.7013 122.1323 115.1602 110.4577 109.3728 111.0374 108.1147 109.0679 108.7238 109.8048 110.693 110.6615 108.569 108.5719 108.4801 110.5136 109.3088 111.0843 108.0631 109.1355 108.6645 112.5473 106.4157 111.2269 109.9185 109.1478 107.4294 115.3261 109.9354 106.1992 108.7149 108.5879 107.8109 111.5285 104.283 104.3404 112.8741 112.7677 110.393 125.9406 109.2645 124.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 19 19 19 9 9 16 16 41 41 12 12 12 41 41 41 19 19 19 44 44 44 17 17 44 44 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 2 14 14 14 15 15 15 2 2 2 13 13 13 15 15 15 2 2 2 13 13 13 14 14 14 7 7 24 24 25 25 8 8 8 26 26 26 27 27 27 5 5 5 37 37 37 38 38 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 9 9 9 19 19 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 13 14 15 4 6 3 10 3 10 17 37 38 17 37 38 16 39 40 16 39 40 2 4 2 4 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 18 26 27 18 26 27 18 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 5 3 5 3 5 1 42 43 1 42 43 1 42 43 6 39 40 6 39 40 6 39 -63.1202 178.8033 60.6993 2.0182 -177.922 -0.198 178.9071 176.2023 -4.6926 134.9966 14.5408 -102.1655 -41.5943 -162.0501 81.2436 -68.1833 55.1323 171.5039 117.2317 -119.4527 -3.0811 -173.7598 6.2992 0.9788 -178.9622 -179.653 59.0973 -57.7478 59.993 -61.2567 -178.1018 -57.5939 -178.8437 64.3112 -67.5193 174.0064 56.5721 53.4355 -65.0388 177.527 170.1778 51.7036 -65.7307 -179.3141 -58.0643 59.2287 -58.4932 62.7566 -179.9504 58.8722 -179.878 -62.585 -55.0264 -173.9038 66.1087 56.626 -62.2514 177.7611 -176.8689 64.2537 -55.7338 179.423 -60.7201 59.5826 63.1211 -177.0221 -56.7194 -64.0201 55.8368 176.1395 54.2584 173.0668 -67.0313 175.9625 -65.2292 54.6727 -57.4969 61.3115 -178.7867 -38.0271 142.8622 81.5384 -97.5723 -162.3106 18.5787 -179.3265 -62.308 63.6522 59.5559 176.5744 -57.4654 -57.8271 59.1913 -174.8485 82.8533 -41.1056 -158.1483 -158.7282 77.3129 -39.7298 -41.1432 -165.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.0546999999998 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8.157601 4.731235 3.087000 3.718563 3.070872 3.240955 2.516314 8.528671 0.000000 5.615625 8.608607 2.608775 6.363537 4.063926 7.258341 1.106199 2.176578 9.219939 2.161876 2.800419 2.725038 9.162482 10.691367 8.809739 5.138589 6.229347 4.207983 7.261888 0.000000 5.599841 8.559196 3.952311 6.201129 4.575739 7.618135 1.108087 2.183930 8.891581 2.177353 2.789064 3.498463 8.631188 10.418345 8.405538 5.919006 6.835684 4.211163 7.302233 1.786315 0.000000 4.690551 7.596180 2.923669 5.447272 3.584864 6.103531 2.173907 1.108128 8.350523 2.807221 2.187887 2.792670 8.070474 9.779320 8.361777 4.443237 4.965753 2.769931 6.228024 2.505900 3.091959 0.000000 4.686933 7.492956 4.155681 5.209996 4.122434 6.480360 2.184681 1.110184 7.941479 2.808579 2.191130 3.531019 7.414125 9.434673 7.896730 5.291445 5.662808 2.775856 6.227557 3.094331 2.546079 1.784580 0.000000 7.698853 6.995269 2.900196 4.815973 3.006746 6.107102 2.175683 3.520549 7.385600 1.108580 4.736080 2.144163 7.513187 8.843206 6.694976 4.332354 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6.772039 10.627723 10.189015 0.000000 12.420827 3.459470 9.094861 4.023410 6.822761 5.393482 8.954129 8.904154 2.174317 7.808443 10.263484 7.909445 1.105281 2.805201 2.844106 7.208122 6.526719 10.517870 4.128274 9.874246 9.186823 8.889301 8.074044 8.125348 6.829908 11.086989 10.452909 1.788997 0.000000 10.740964 2.807728 7.414349 2.452643 5.185516 4.151446 7.268080 7.155663 2.192501 6.164577 8.535637 6.233500 1.101208 3.508044 2.800881 5.675767 5.047704 8.800661 2.867413 8.180524 7.580818 7.102617 6.354976 6.601842 5.195516 9.337365 8.789943 1.796408 1.793244 0.000000 14.476162 3.371093 10.080442 5.109219 7.762892 5.623595 10.569564 10.681882 2.176516 9.223789 12.150227 9.016749 2.817793 1.104513 2.824004 7.752257 7.045112 12.490938 4.634089 11.343683 10.926221 10.507037 10.011088 9.399052 8.413979 12.844235 12.450037 3.152416 2.623664 3.829497 0.000000 14.386494 2.607930 9.289511 4.735218 7.042868 4.617608 10.255314 10.437019 2.187163 8.833196 11.957077 8.362737 3.507868 1.103615 2.771689 6.755731 6.084407 12.355770 3.936617 10.893576 10.750322 10.120736 9.922944 8.982790 8.190344 12.526451 12.375017 3.781936 3.822137 4.353473 1.792836 0.000000 13.921101 2.597213 9.601294 4.735025 7.307026 4.630031 10.364782 10.288619 2.186701 9.078621 11.740542 8.641646 2.779258 1.103532 3.506470 7.049321 6.062218 11.928094 3.938632 11.091888 10.873604 9.950277 9.657868 9.422021 8.330125 12.405747 12.179762 2.550767 3.140310 3.786966 1.792801 1.791039 0.000000 13.095708 2.709408 7.675385 3.549920 5.517113 4.285312 8.417235 8.890423 2.188359 6.922726 10.426150 6.668072 3.520791 2.783025 1.104468 5.607623 5.488800 11.085143 3.309826 9.033114 8.796226 8.735859 8.454862 6.860326 6.326027 10.942833 10.728376 4.354188 3.857340 3.801078 3.173509 2.550611 3.782225 0.000000 13.199108 3.461013 8.595959 4.025760 6.392796 5.365932 8.772556 9.166931 2.173531 7.383341 10.639740 7.449133 2.851172 2.795320 1.105286 6.767108 6.547897 11.240054 4.118828 9.545073 8.979602 9.177128 8.551523 7.352659 6.582965 11.295389 10.802308 3.858382 2.683396 3.194124 2.620930 3.115873 3.817462 1.788444 0.000000 11.589251 2.820733 6.818090 2.452315 4.628913 4.129741 7.040948 7.458031 2.193065 5.628109 8.957277 5.659058 2.793654 3.507874 1.101124 5.135006 5.084248 9.611603 2.861993 7.787375 7.323642 7.440317 6.917321 5.652891 4.865336 9.565921 9.173813 3.800232 3.170395 2.576165 3.829916 3.786113 4.353282 1.797121 1.792515 0.000000 8.696874 5.535225 2.366541 4.292253 2.072387 3.462952 4.900084 5.018708 6.769727 4.046075 6.293744 2.527681 7.243691 7.872619 6.808432 1.105601 2.187726 6.848163 4.289810 4.863352 5.939558 4.184545 5.367856 4.563998 4.440546 6.289535 7.135278 7.439535 8.259559 6.682614 8.830239 7.793581 8.054569 6.690320 7.868181 6.219974 0.000000 10.091885 4.408339 3.419508 3.550500 2.136316 2.692142 5.661492 6.052212 5.583033 4.409655 7.483078 3.115441 6.358028 6.593404 5.444257 1.108998 2.180300 8.161279 3.355901 5.770429 6.548819 5.423222 6.213938 4.641810 4.593166 7.587005 8.176281 6.699809 7.320701 5.953976 7.529283 6.366425 6.924445 5.141240 6.509335 4.976482 1.785145 0.000000 8.531223 4.029955 4.163350 2.927396 2.622705 2.127219 5.487493 5.071310 5.258386 4.647626 6.412517 3.633031 5.351281 6.364364 5.796109 2.173168 1.106970 6.550255 2.807834 5.920244 6.411585 4.294791 4.899730 5.462477 4.429791 6.811316 7.212207 5.283465 6.423244 4.819839 7.313558 6.585974 6.309581 6.013718 6.819264 5.323694 2.626838 3.075764 0.000000 9.838813 4.310941 4.630636 3.974009 3.411033 2.076980 6.678986 6.442607 5.775357 5.754947 7.740873 4.438196 6.256646 6.593172 6.313085 2.169469 1.104199 7.930556 3.366875 6.888230 7.675741 5.557959 6.465122 6.394975 5.747032 7.949264 8.611651 6.152294 7.352912 5.967068 7.649945 6.544417 6.495647 6.236245 7.404526 6.041378 2.384778 2.618708 1.786727 0.000000 8.520291 4.060348 3.258206 1.927575 1.030956 3.036186 3.976962 4.266845 4.771541 2.629939 5.816086 2.114153 4.979876 6.185177 4.571987 2.134264 2.694089 6.511598 2.741823 4.555989 4.680310 3.974228 4.077078 3.148178 2.271847 6.241847 6.314720 5.458104 5.844437 4.206063 6.927095 6.372208 6.578135 4.799261 5.494525 3.721343 2.974172 2.653011 2.697065 3.752560 0.000000 2.547842 9.508465 6.081860 7.413822 6.426188 8.387914 4.278702 2.841429 10.007595 5.316892 2.204294 5.818281 9.265075 11.426533 10.197387 7.329027 7.443401 1.101488 8.291184 4.806547 4.470761 3.173407 2.626853 6.266743 5.221973 3.106673 2.541865 9.314966 9.904457 8.244798 12.006264 12.011320 11.469977 10.829091 10.831383 9.287430 7.184051 8.365640 6.496716 8.023842 6.478075 0.000000 2.548521 9.609898 5.314253 7.602078 6.104909 8.115744 4.276886 2.850532 10.357260 5.323654 2.202770 5.406964 9.823533 11.734823 10.581696 6.749722 6.940106 1.101207 8.310153 4.446225 4.807301 2.631969 3.195632 6.299668 5.525086 2.529056 3.105353 9.826589 10.605810 8.859426 12.446024 12.195231 11.740155 11.067608 11.352986 9.702825 6.351676 7.802619 6.068731 7.322355 6.427902 1.808665 0.000000 11.400707 2.327849 6.124306 3.218281 4.209214 1.020367 7.790328 7.703354 3.854366 6.579844 9.147308 5.547705 4.631431 4.407732 4.587711 3.297820 2.171699 9.398989 2.047489 8.205265 8.624337 7.030116 7.468300 7.058255 6.268359 9.527288 9.860525 4.540228 5.680974 4.689856 5.496022 4.292246 4.312788 4.454375 5.641969 4.660826 4.088962 3.236545 2.888896 2.297518 4.032016 9.289220 8.955646 0.000000 0.4718141 0.0658995 0.0627119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13366 NPrTT= 65800 LenC2= 11156 LenP2D= 33975. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 2.68D-03 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -857.374772215640 -857.363832590166 0.010939625474 -857.723678653106 -0.359846062940 -857.718973786969 0.004704866136 -857.848164153508 -0.129190366539 -857.874052485267 -0.025888331759 -857.875199412995 -0.001146927727 -857.875526067884 -0.000326654889 -857.875543122406 -0.000017054522 -857.875544507260 -0.000001384854 -857.875544610490 -0.000000103229 -857.875544624635 -0.000000014145 -857.875544625834 -0.000000001199 -857.875544625952 -0.000000000118 -857.875544625994 -0.000000000042 -857.875544626 15 8.455283334506e+02 -5.106452354989e+03 1.847808929300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 195773 IEndB= 195773 NGot= 402653184 MDV= 402532374 LenX= 402532374 LenY= 402473852 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. 1.65856484e+00 6.47953643e-01 2.81569586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003960422 0.014986165 -0.010000747 0.014454870 -0.001487395 -0.005154088 -0.004443210 -0.064958196 -0.025741919 -0.053426265 -0.000279609 0.018491043 0.000943916 0.002379585 -0.005146225 -0.013312519 -0.005171677 0.001112457 -0.007635034 0.003583918 -0.000574148 0.007570810 -0.000288824 -0.000717624 0.007233608 -0.002827538 -0.001621542 -0.011358153 -0.009923825 0.008422713 -0.002853105 -0.000605740 -0.003014911 0.012141493 0.049901956 0.027393857 -0.013544665 0.002407868 -0.005064185 0.005379958 0.007197510 0.000411053 -0.006895176 -0.001143799 0.011289363 -0.002856085 -0.008946116 0.006672636 0.003307309 0.003062233 -0.007680029 0.012934466 -0.008635767 0.006222028 0.051718660 -0.020000826 -0.027142715 0.001199812 0.000362560 0.000461556 0.000618676 0.001193654 0.000491974 -0.011989559 0.005565147 -0.001522331 -0.002191259 -0.000352921 0.001964331 0.006325662 0.001545933 -0.003037330 0.001374235 0.002957943 -0.001175649 0.002303433 0.000733590 0.001907533 0.000678044 0.000847253 0.000950853 0.004406532 -0.000161135 -0.004502569 0.001202759 0.005576151 0.002918041 0.009908973 0.004758300 -0.000953251 -0.000701253 0.006090268 0.002276176 0.000838454 -0.002928007 0.004023111 -0.001856860 -0.000097856 -0.004443775 0.006005873 -0.001728538 0.000928288 0.000786050 0.006803114 0.000746750 -0.000819213 0.001094664 -0.001262163 -0.004980244 0.010284474 0.003848731 -0.000617843 0.001147153 -0.005413867 0.005449812 -0.003029333 0.004608989 0.000014939 0.004308223 0.003789048 0.001954312 -0.010009092 0.001481653 -0.001592376 0.000939573 0.000595701 -0.016353294 -0.000392359 0.003557890 0.002633878 0.005241315 -0.000396705 0.064958196 0.011975713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.902761465861 -857.902800605988 -0.000039140127 -857.902800619586 -0.000000013598 -857.902800737284 -0.000000117698 -857.902800807431 -0.000000070147 -857.902800816463 -0.000000009033 -857.902800816683 -0.000000000220 -857.902800816769 -0.000000000086 -857.902800816748 0.000000000021 -857.902800817 9 8.447963166212e+02 -4.845534307587e+03 1.717934632600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 195773 IEndB= 195773 NGot= 402653184 MDV= 402532374 LenX= 402532374 LenY= 402473852 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804021 -18.758354 -18.716303 -14.043068 -14.007665 -10.058367 -9.984962 -9.984462 -9.956430 -9.944443 -9.934399 -9.899816 -9.899231 -9.897948 -9.893906 -9.893686 -9.893214 -9.890409 -1.012586 -0.934146 -0.927912 -0.865574 -0.827643 -0.748726 -0.746626 -0.720103 -0.696319 -0.674661 -0.635502 -0.633854 -0.623611 -0.598442 -0.558928 -0.542186 -0.537845 -0.525313 -0.511762 -0.466425 -0.453241 -0.452859 -0.435802 -0.422045 -0.417581 -0.415089 -0.404499 -0.402271 -0.398381 -0.380722 -0.373932 -0.372843 -0.370725 -0.360655 -0.354088 -0.353162 -0.347789 -0.345402 -0.331303 -0.328498 -0.321117 -0.316690 -0.315271 -0.309349 -0.302759 -0.301844 -0.288255 -0.281446 -0.278163 -0.258951 -0.240146 -0.234038 -0.229811 -0.229544 -0.203951 -0.188414 -0.045112 -0.023416 -0.008200 0.033008 0.046543 0.049446 0.049734 0.056484 0.074008 0.085548 0.090217 0.097860 0.101270 0.109362 0.113394 0.113821 0.115040 0.116241 0.126465 0.130221 0.137624 0.146432 0.152063 0.152838 0.156566 0.160992 0.162898 0.164482 0.166175 0.168387 0.174410 0.177958 0.181389 0.185019 0.192851 0.195540 0.197966 0.198821 0.203037 0.212824 0.222881 0.226627 0.232113 0.240434 0.242693 0.252678 0.256341 0.261237 0.269295 0.271338 0.273352 0.281037 0.290823 0.297938 0.301210 0.307292 0.311115 0.318942 0.324651 0.332002 0.339667 0.343210 0.358874 0.362525 0.364783 0.365711 0.373272 0.381784 0.390542 0.397680 0.401096 0.409421 0.424262 0.430711 0.436181 0.439049 0.457512 0.462242 0.468295 0.470132 0.478375 0.482632 0.492495 0.503366 0.509306 0.513256 0.525566 0.544923 0.572064 0.579808 0.605554 0.623881 0.632354 0.659677 0.687781 0.693642 0.746669 0.766904 0.772736 0.804147 0.817602 0.821810 0.854375 0.858513 0.869173 0.885302 0.892324 0.909719 0.919276 0.937586 0.939694 0.941619 0.949563 0.957840 1.000853 1.002631 1.013150 1.027778 1.037663 1.042571 1.056840 1.067552 1.068844 1.091381 1.111680 1.124522 1.126256 1.127212 1.135146 1.142549 1.160348 1.162174 1.173591 1.191286 1.215968 1.218501 1.237979 1.263950 1.277156 1.317396 1.335106 1.356885 1.407798 1.446115 1.469589 1.669751 1.724735 1.773840 6.490034 22.349087 22.431716 22.474793 22.507153 22.510394 22.575766 22.606590 22.616236 22.620894 22.626915 22.634724 22.667336 22.676687 31.470881 31.516804 41.531279 41.542609 41.581488 29.115909 29.117526 29.117931 22.045645 22.044995 15.959601 15.958281 15.962949 15.959090 15.958718 15.958283 15.957637 15.956264 15.955559 15.955755 15.958218 15.955760 15.958200 2.400815 2.715350 2.455699 2.028742 2.118989 1.029498 1.512762 1.195825 1.502569 1.325907 1.366880 1.346986 1.497940 1.570619 1.669520 1.453847 1.494098 1.391720 1.439522 1.439796 1.208965 1.586237 1.004308 1.283683 1.195278 1.518119 1.322490 1.329459 1.187443 1.178604 1.281618 1.199602 1.431497 1.210155 1.204857 1.202744 1.169313 1.237530 1.107363 1.798789 1.296762 1.416831 1.422067 1.297911 1.407227 1.860444 1.209040 1.103602 1.373216 2.304435 2.377120 2.004144 0.775231 0.720541 1.979830 2.338295 1.303054 2.346236 2.087305 2.202225 0.327532 1.352587 0.396407 0.515352 1.235719 1.189036 1.304391 1.267859 1.278743 1.092443 1.042695 1.246035 1.202580 1.259471 1.020749 1.408334 1.354843 1.248831 1.118733 1.110340 1.040375 1.151063 0.908261 1.062534 1.142960 1.156370 1.200987 1.158784 1.301398 1.314918 1.329117 1.385624 1.469374 1.373685 1.448491 1.834970 1.414188 1.267304 1.473260 1.360782 1.695452 2.030756 1.904887 1.488154 1.306509 1.321038 1.518340 1.166517 1.361818 1.347285 1.261486 1.258824 1.373252 1.823298 2.299885 1.414509 1.883061 1.820507 1.738654 1.255899 2.091534 2.179375 2.469005 1.895064 2.173436 1.661365 1.971523 2.147388 2.353365 1.675258 2.493054 1.681339 1.788619 2.310875 1.941205 2.315893 2.015224 1.567661 1.727907 1.942886 2.216433 2.167840 3.114156 1.917244 2.149581 1.917991 1.946248 2.344150 2.317947 2.373072 2.384086 2.203817 2.404084 2.690454 2.388349 2.662792 2.803692 2.754554 2.868185 2.895178 2.872655 2.937607 2.918033 2.851539 2.736354 3.107806 2.964476 2.909365 3.056708 2.953798 2.869002 2.984588 2.845561 2.750000 2.615222 2.752346 2.661267 2.878674 2.746883 2.636580 2.750493 2.558554 2.671642 2.607130 2.710786 2.552449 2.781973 2.697404 2.690113 2.800167 2.810066 2.876292 2.635930 2.784784 2.801901 2.826535 3.095020 2.888137 3.512426 2.852450 3.799459 5.161937 5.151121 5.325141 3.077574 57.395304 57.406136 57.417129 57.406086 57.409973 57.405501 57.381042 57.398559 57.368116 57.398664 57.397940 57.382942 57.371253 80.073752 80.072909 105.843597 105.846281 105.844362 8.447963166212D+02 PT15856.200S 2017-10-12T18:24:44.000+02:00 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 Br O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.042236 -0.311748 -0.243120 -0.305090 -0.369670 -0.382875 -0.408722 -0.367169 0.354775 -0.503769 -0.312611 0.197723 -0.707504 -0.723389 -0.737154 -0.370762 -0.393803 -0.731757 0.345272 0.211140 0.215254 0.218207 0.206565 0.235618 0.214657 0.221166 0.222613 0.231433 0.230436 0.236557 0.211613 0.230008 0.232352 0.227534 0.223738 0.259532 0.259429 0.224282 0.249248 0.222266 0.324608 0.275169 0.302924 0.327261 0.00000 -10.05837 -9.98496 -9.98446 -9.95643 -9.94444 -9.93440 -9.89982 -9.89923 -9.89795 -9.89391 -9.89369 -9.89321 -9.89041 -1.01259 -0.93415 -0.92791 -0.86557 -0.82764 -0.74873 -0.74663 -0.72010 -0.69632 -0.67466 -0.63550 -0.63385 -0.62361 -0.59844 -0.55893 -0.54219 -0.53785 -0.52531 -0.51176 -0.46642 -0.45324 -0.45286 -0.43580 -0.42205 -0.41758 -0.41509 -0.40450 -0.40227 -0.39838 -0.38072 -0.37393 -0.37284 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0.76690 0.77274 0.80415 0.81760 0.82181 0.85437 0.85851 0.86917 0.88530 0.89232 0.90972 0.91928 0.93759 0.93969 0.94162 0.94956 0.95784 1.00085 1.00263 1.01315 1.02778 1.03766 1.04257 1.05684 1.06755 1.06884 1.09138 1.11168 1.12452 1.12626 1.12721 1.13515 1.14255 1.16035 1.16217 1.17359 1.19129 1.21597 1.21850 1.23798 1.26395 1.27716 1.31740 1.33511 1.35689 1.40780 1.44611 1.46959 1.66975 1.72474 1.77384 6.49003 22.34909 22.43172 22.47479 22.50715 22.51039 22.57577 22.60659 22.61624 22.62089 22.62691 22.63472 22.66734 22.67669 31.47088 31.51680 41.53128 41.54261 41.58149 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80402 -18.75835 -18.71630 -14.04307 -14.00766 -10.05837 -9.98496 -9.98446 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0.03122 0.11007 0.03554 -0.27940 -0.21632 -0.13775 0.11017 0.04795 0.42170 0.14210 0.61284 -0.28988 0.03544 -0.36870 0.00960 0.00946 -0.00831 -0.04250 0.00288 -0.01081 -0.00373 -0.00997 0.00018 -0.01086 0.00550 0.01082 0.00262 -0.00138 0.01709 0.02024 -0.01174 -0.03360 0.00205 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.21300 0.76771 0.95321 1.35697 1.34249 0.20591 0.56895 0.56309 0.02407 0.03017 0.03069 1.13237 0.85933 0.94459 0.90728 1.09392 1.14046 1.18747 0.29206 0.35959 0.41336 1.13251 0.85922 0.96992 0.85822 1.23175 1.03954 1.10941 0.43565 0.26973 0.39257 1.13246 0.85928 0.96219 0.86812 1.09135 1.19021 1.11984 0.29917 0.44272 0.38049 1.15918 0.83112 0.82552 0.71995 0.99022 1.03747 1.08331 0.14138 0.26061 0.34563 1.15911 0.83122 0.82037 0.70314 0.98448 1.07141 1.06818 0.16438 0.28696 0.28523 1.17430 0.81425 0.72437 0.62674 0.85363 0.92656 0.87495 0.08633 0.17461 0.11486 1.17431 0.81425 0.72485 0.62109 0.85788 0.90737 0.88784 0.07935 0.16713 0.13163 1.17463 0.81394 0.75773 0.44246 0.89771 0.76485 0.78983 -0.00544 0.01578 0.01317 1.17427 0.81415 0.72339 0.66337 0.87565 0.90173 0.89862 0.11547 0.18522 0.18807 1.17430 0.81423 0.72685 0.61027 0.87551 0.91905 0.86715 0.10806 0.15136 0.05737 1.17458 0.81413 0.79037 0.25136 0.83752 0.83361 0.79745 0.04568 0.07625 0.14163 1.17423 0.81430 0.72497 0.70031 0.92472 0.87384 0.92203 0.20783 0.15146 0.21492 1.17424 0.81425 0.72702 0.69714 0.85879 0.92709 0.92862 0.12835 0.22106 0.22271 1.17423 0.81431 0.72487 0.70002 0.94661 0.91552 0.85854 0.23950 0.20081 0.13453 1.17429 0.81429 0.73198 0.61867 0.90028 0.88852 0.85580 0.12044 0.11039 0.11405 1.17433 0.81427 0.73268 0.63299 0.83291 0.89636 0.90051 0.11822 0.15358 0.14272 1.17450 0.81411 0.72994 0.81827 0.68732 0.95583 0.92678 0.13618 0.26940 0.18038 1.17452 0.81436 0.80263 0.13128 0.81916 0.81712 0.83120 0.07748 0.08166 0.09183 0.50922 0.25699 0.51407 0.28831 0.51272 0.26440 0.51330 0.30159 0.50837 0.25544 0.51262 0.27678 0.51111 0.25760 0.51167 0.26898 0.50920 0.26983 0.50858 0.27925 0.50669 0.22620 0.50854 0.28431 0.50951 0.26264 0.50943 0.26196 0.50912 0.26953 0.50854 0.27778 0.50704 0.22873 0.50517 0.23945 0.51123 0.26734 0.50934 0.24525 0.51368 0.27026 0.47373 0.16038 0.51162 0.21361 0.51125 0.20928 0.49094 0.18188 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 Br O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.056244 -0.330431 -0.298501 -0.345833 -0.394383 -0.374482 -0.370614 -0.365679 0.335344 -0.539937 -0.304155 0.237413 -0.708608 -0.699269 -0.708932 -0.328713 -0.398560 -0.692723 0.358769 0.233796 0.197612 0.222886 0.185116 0.236187 0.210603 0.231284 0.219346 0.220975 0.212167 0.267105 0.207155 0.227854 0.228610 0.221351 0.213682 0.264226 0.255376 0.221432 0.245408 0.216061 0.365889 0.274767 0.279475 0.327176 0.00000 3.17214451e+00 1.12875714e+00 1.38268727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0628 2.8690 0.3514 8.5652 -149.2243 -133.6231 -120.2259 -2.8458 -12.7064 5.5771 -14.8666 0.7347 14.1319 -2.8458 -12.7064 5.5771 632.4089 44.2098 45.0979 144.3377 6.9589 115.6773 121.9620 -15.2295 16.5923 16.5650 -16295.4700 -2309.4422 -1397.6510 -698.1632 -1721.7650 -991.6685 -85.5974 -1135.2610 -99.0074 -2637.1191 -2683.0644 -563.1757 74.0273 -331.4873 -290.9270 0 -857.9028008 3.889E-9 6.487E-6 -11.052917,0.5462184,10.5066986,-2.1157688,-9.4468955,4.1464309 C01 [X(C13H25Br1N2O3)] 3.1721445 1.1287571 0.1382687 @ -0.000002609 0.000007898 0.000007083 -0.000011111 -0.000014029 0.000007389 0.000004249 -0.000001880 -0.000009054 -0.000003489 0.000001407 0.000013226 -0.000007316 -0.000011407 0.000007002 -0.000012095 0.000012598 -0.000012944 -0.000002881 -0.000005582 0.000007973 0.000008109 0.000005125 0.000002686 0.000002267 0.000004636 -0.000001872 -0.000002218 0.000000918 0.000010498 -0.000009110 -0.000004094 0.000003209 0.000002554 -0.000001625 -0.000022198 -0.000002836 -0.000004906 0.000008847 0.000001977 -0.000002664 0.000001544 0.000000368 -0.000009286 0.000000431 -0.000008714 -0.000001562 -0.000005042 0.000000381 0.000006874 -0.000004417 0.000004670 0.000011238 0.000001134 0.000029996 0.000008398 -0.000012457 0.000000187 -0.000002041 -0.000005640 0.000002474 -0.000004222 -0.000003239 -0.000003764 0.000006618 0.000000263 -0.000001027 0.000001995 0.000000863 0.000005977 -0.000001997 -0.000004243 0.000005871 -0.000002170 0.000000610 0.000000795 0.000005215 -0.000001336 0.000000915 0.000001611 0.000004764 0.000000921 0.000000656 0.000005155 0.000006210 -0.000004485 0.000004438 -0.000001857 -0.000000976 0.000008008 0.000001369 -0.000007544 0.000005046 -0.000000829 -0.000004224 -0.000003064 0.000002040 0.000002049 0.000002319 0.000002931 -0.000006664 -0.000000929 0.000000248 -0.000007994 0.000004114 0.000001365 -0.000008794 -0.000001113 -0.000004412 0.000003808 -0.000007506 -0.000000009 -0.000003485 -0.000009246 0.000002942 0.000004888 0.000000064 -0.000002114 0.000006608 -0.000008845 -0.000004827 0.000004472 -0.000004295 -0.000003833 0.000004718 0.000009459 -0.000001865 0.000009821 0.000001950 -0.000001898 0.000000079 -0.000000634 312.0546999999998 AuxInfo=1/0/N:13,14,15,8,7,11,10,18,16,17,12,19,9,1,5,6,3,4,2/E:(1,2,3)/CRV:11.3,12.3,17.1,18.1/rA:44BrOO1O1NNCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s7;s8;s3s5s10;s9;s9;s9;s5;s6s16;s1s11;s2s4s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s5;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000187191 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H25BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0546999999998 0 1 AuxInfo=1/0/N:13,14,15,8,7,11,10,18,16,17,12,19,9,1,5,6,3,4,2/E:(1,2,3)/CRV:11.3,12.3,17.1,18.1/rA:44BrOO1O1NNCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s7;s8;s3s5s10;s9;s9;s9;s5;s6s16;s1s11;s2s4s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s5;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9240.inp" -scrdir="/scratch/" chk=000187191-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 000187191 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000068 0.073281 0.026085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.452116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.9005521106 241 551 241 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0546999999998 AuxInfo=1/0/N:13,14,15,8,7,11,10,18,16,17,12,19,9,1,5,6,3,4,2/E:(1,2,3)/CRV:11.3,12.3,17.1,18.1/rA:44BrOO1O1NNCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s7;s8;s3s5s10;s9;s9;s9;s5;s6s16;s1s11;s2s4s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s5;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.850830 0.000000 7.263628 7.015519 0.000000 9.717650 2.372351 5.139478 0.000000 8.261117 4.730104 2.330134 2.829974 0.000000 10.518412 2.259191 5.299624 2.344844 3.270852 0.000000 5.526129 7.961765 2.929725 5.640075 3.710870 6.800969 0.000000 4.385620 7.983416 3.472473 5.704911 4.047803 6.729200 1.546074 0.000000 12.431692 1.527542 7.943432 2.935474 5.616734 3.706476 8.464416 8.559517 0.000000 6.904573 6.635592 2.463183 4.357013 2.463955 5.592431 1.544991 2.577647 7.128331 0.000000 2.965770 9.485698 4.607657 7.222411 5.549931 8.194539 2.565245 1.551075 10.047319 3.952990 0.000000 7.371664 6.080276 1.274057 4.033722 1.380516 4.624046 2.554918 3.151202 6.872761 1.536686 4.555765 0.000000 11.768255 2.501272 8.211115 3.090897 5.918197 4.319684 8.286338 8.188084 1.541356 7.120923 9.584860 7.068932 0.000000 13.863531 2.377503 9.264926 4.380316 6.955515 4.595123 9.967670 10.044680 1.538184 8.612663 11.531611 8.259837 2.547508 0.000000 12.540567 2.505100 7.670117 3.083783 5.429986 4.285398 8.084982 8.448328 1.541397 6.659693 9.956920 6.562311 2.566723 2.546540 0.000000 9.086193 4.493434 2.849313 3.257318 1.468018 2.557179 4.966581 5.145730 5.685114 3.853117 6.563594 2.490187 6.205137 6.814648 5.704404 0.000000 9.396841 3.675930 4.143092 2.927512 2.509107 1.477866 5.898819 5.734782 5.035550 4.870948 7.129751 3.684823 5.447159 6.042013 5.467843 1.548350 0.000000 2.041704 9.817096 5.559611 7.685156 6.291751 8.499808 3.916893 2.538013 10.422982 5.115611 1.528614 5.511325 9.819269 11.854160 10.545216 7.140963 7.418461 0.000000 10.568793 1.393768 5.667523 1.268724 3.382138 1.376678 6.642020 6.648961 2.541344 5.350577 8.157601 4.731235 3.087000 3.718563 3.070872 3.240955 2.516314 8.528672 0.000000 5.615625 8.608607 2.608775 6.363537 4.063926 7.258341 1.106199 2.176578 9.219939 2.161876 2.800418 2.725039 9.162483 10.691367 8.809739 5.138590 6.229348 4.207983 7.261888 0.000000 5.599841 8.559196 3.952312 6.201130 4.575739 7.618135 1.108087 2.183930 8.891581 2.177353 2.789064 3.498464 8.631188 10.418345 8.405538 5.919006 6.835685 4.211163 7.302233 1.786315 0.000000 4.690551 7.596179 2.923669 5.447272 3.584864 6.103531 2.173906 1.108128 8.350522 2.807220 2.187887 2.792670 8.070474 9.779320 8.361777 4.443237 4.965754 2.769931 6.228023 2.505900 3.091958 0.000000 4.686933 7.492956 4.155681 5.209997 4.122434 6.480360 2.184681 1.110184 7.941479 2.808578 2.191130 3.531020 7.414124 9.434673 7.896729 5.291445 5.662808 2.775857 6.227557 3.094331 2.546078 1.784580 0.000000 7.698853 6.995269 2.900197 4.815973 3.006745 6.107101 2.175684 3.520550 7.385599 1.108581 4.736080 2.144163 7.513186 8.843206 6.694975 4.332354 5.512775 6.028706 5.797104 2.517800 2.447835 3.833531 3.787636 0.000000 7.119082 6.005835 3.339279 3.654897 2.548649 5.255781 2.199224 2.819515 6.346937 1.107712 4.263736 2.187532 6.195055 7.866049 5.919571 4.010577 4.752086 5.253108 4.784415 3.093385 2.566860 3.137276 2.595236 1.780119 0.000000 3.116690 10.053720 4.427872 7.816388 5.809683 8.600782 2.790888 2.184788 10.707026 4.237300 1.106058 4.668094 10.365552 12.179412 10.566249 6.717129 7.430282 2.167961 8.688965 2.570024 3.107303 2.536111 3.102312 4.903544 4.791337 0.000000 3.100550 9.983064 5.325777 7.660267 6.161831 8.877843 2.805104 2.189141 10.399108 4.245278 1.106679 5.149283 9.870941 11.912291 10.210842 7.310782 7.917705 2.168488 8.695410 3.149775 2.571978 3.102584 2.542864 4.875232 4.463406 1.779813 0.000000 11.832639 2.709635 8.587038 3.573203 6.325675 4.355269 8.757469 8.482563 2.187585 7.675700 9.832144 7.509526 1.104435 2.776594 3.520722 6.460490 5.467746 9.905013 3.346784 9.624528 9.172990 8.273881 7.692827 8.184722 6.772039 10.627724 10.189015 0.000000 12.420826 3.459470 9.094861 4.023410 6.822761 5.393482 8.954129 8.904154 2.174316 7.808442 10.263484 7.909445 1.105281 2.805201 2.844106 7.208122 6.526718 10.517870 4.128274 9.874246 9.186822 8.889301 8.074044 8.125347 6.829908 11.086989 10.452909 1.788997 0.000000 10.740964 2.807727 7.414349 2.452643 5.185516 4.151446 7.268080 7.155664 2.192500 6.164577 8.535638 6.233500 1.101207 3.508044 2.800881 5.675767 5.047704 8.800662 2.867413 8.180524 7.580818 7.102617 6.354976 6.601841 5.195516 9.337365 8.789944 1.796408 1.793244 0.000000 14.476162 3.371093 10.080442 5.109219 7.762892 5.623595 10.569565 10.681883 2.176516 9.223789 12.150227 9.016749 2.817794 1.104513 2.824005 7.752257 7.045112 12.490939 4.634089 11.343683 10.926221 10.507037 10.011088 9.399052 8.413979 12.844235 12.450037 3.152416 2.623664 3.829497 0.000000 14.386494 2.607931 9.289512 4.735218 7.042868 4.617609 10.255315 10.437019 2.187164 8.833197 11.957077 8.362738 3.507869 1.103615 2.771690 6.755732 6.084407 12.355771 3.936618 10.893577 10.750323 10.120736 9.922945 8.982790 8.190345 12.526452 12.375017 3.781936 3.822137 4.353473 1.792835 0.000000 13.921101 2.597213 9.601294 4.735026 7.307027 4.630031 10.364783 10.288620 2.186702 9.078621 11.740542 8.641646 2.779259 1.103532 3.506471 7.049321 6.062218 11.928094 3.938632 11.091889 10.873604 9.950277 9.657868 9.422021 8.330126 12.405748 12.179763 2.550767 3.140311 3.786966 1.792800 1.791040 0.000000 13.095708 2.709409 7.675385 3.549919 5.517113 4.285312 8.417235 8.890423 2.188359 6.922726 10.426150 6.668071 3.520792 2.783025 1.104468 5.607623 5.488800 11.085143 3.309826 9.033114 8.796226 8.735858 8.454862 6.860325 6.326027 10.942833 10.728376 4.354188 3.857340 3.801078 3.173510 2.550611 3.782225 0.000000 13.199108 3.461014 8.595959 4.025760 6.392796 5.365932 8.772556 9.166932 2.173531 7.383341 10.639740 7.449133 2.851173 2.795320 1.105286 6.767108 6.547897 11.240054 4.118828 9.545073 8.979603 9.177128 8.551523 7.352658 6.582965 11.295389 10.802309 3.858382 2.683396 3.194124 2.620930 3.115873 3.817462 1.788444 0.000000 11.589251 2.820734 6.818090 2.452315 4.628913 4.129741 7.040949 7.458032 2.193065 5.628109 8.957277 5.659058 2.793654 3.507874 1.101124 5.135006 5.084248 9.611603 2.861993 7.787376 7.323642 7.440316 6.917321 5.652891 4.865336 9.565921 9.173813 3.800232 3.170394 2.576165 3.829916 3.786114 4.353282 1.797121 1.792515 0.000000 8.696875 5.535225 2.366541 4.292253 2.072388 3.462952 4.900085 5.018709 6.769727 4.046076 6.293744 2.527682 7.243692 7.872618 6.808432 1.105602 2.187726 6.848164 4.289810 4.863353 5.939559 4.184545 5.367857 4.563998 4.440547 6.289536 7.135279 7.439535 8.259559 6.682615 8.830239 7.793581 8.054569 6.690321 7.868182 6.219974 0.000000 10.091884 4.408339 3.419508 3.550499 2.136315 2.692142 5.661492 6.052211 5.583033 4.409655 7.483077 3.115440 6.358028 6.593404 5.444256 1.108997 2.180300 8.161279 3.355900 5.770429 6.548819 5.423222 6.213938 4.641809 4.593166 7.587005 8.176281 6.699808 7.320701 5.953976 7.529283 6.366426 6.924445 5.141239 6.509334 4.976482 1.785145 0.000000 8.531223 4.029955 4.163350 2.927396 2.622706 2.127219 5.487493 5.071310 5.258386 4.647626 6.412516 3.633031 5.351281 6.364364 5.796110 2.173168 1.106970 6.550254 2.807834 5.920244 6.411585 4.294791 4.899730 5.462477 4.429791 6.811316 7.212207 5.283465 6.423244 4.819839 7.313558 6.585975 6.309581 6.013718 6.819265 5.323695 2.626838 3.075764 0.000000 9.838813 4.310941 4.630635 3.974009 3.411033 2.076980 6.678986 6.442607 5.775357 5.754947 7.740872 4.438196 6.256646 6.593172 6.313085 2.169469 1.104199 7.930557 3.366875 6.888230 7.675742 5.557959 6.465123 6.394975 5.747033 7.949264 8.611651 6.152294 7.352911 5.967068 7.649945 6.544418 6.495647 6.236245 7.404526 6.041378 2.384777 2.618707 1.786727 0.000000 8.520292 4.060348 3.258205 1.927576 1.030956 3.036186 3.976962 4.266846 4.771541 2.629940 5.816086 2.114153 4.979877 6.185176 4.571987 2.134264 2.694089 6.511599 2.741823 4.555990 4.680310 3.974227 4.077078 3.148178 2.271848 6.241848 6.314721 5.458104 5.844437 4.206063 6.927096 6.372208 6.578136 4.799261 5.494525 3.721343 2.974172 2.653010 2.697065 3.752559 0.000000 2.547842 9.508465 6.081860 7.413823 6.426188 8.387914 4.278701 2.841429 10.007594 5.316891 2.204294 5.818282 9.265075 11.426532 10.197387 7.329027 7.443401 1.101488 8.291184 4.806546 4.470761 3.173407 2.626853 6.266743 5.221973 3.106673 2.541865 9.314966 9.904456 8.244798 12.006264 12.011320 11.469978 10.829091 10.831383 9.287431 7.184051 8.365639 6.496715 8.023842 6.478076 0.000000 2.548521 9.609898 5.314253 7.602079 6.104909 8.115745 4.276886 2.850532 10.357260 5.323654 2.202770 5.406965 9.823533 11.734823 10.581697 6.749722 6.940107 1.101207 8.310153 4.446225 4.807301 2.631970 3.195632 6.299668 5.525087 2.529056 3.105354 9.826590 10.605810 8.859427 12.446025 12.195232 11.740156 11.067609 11.352986 9.702826 6.351676 7.802619 6.068731 7.322355 6.427903 1.808666 0.000000 11.400707 2.327849 6.124306 3.218280 4.209215 1.020367 7.790328 7.703354 3.854366 6.579844 9.147308 5.547704 4.631431 4.407732 4.587711 3.297820 2.171699 9.398989 2.047489 8.205266 8.624337 7.030116 7.468300 7.058255 6.268360 9.527288 9.860526 4.540227 5.680973 4.689856 5.496022 4.292247 4.312789 4.454375 5.641970 4.660826 4.088962 3.236546 2.888896 2.297518 4.032016 9.289220 8.955646 0.000000 C13H25BrN2O3 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 0 312.0546999999998 AuxInfo=1/0/N:13,14,15,8,7,11,10,18,16,17,12,19,9,1,5,6,3,4,2/E:(1,2,3)/CRV:11.3,12.3,17.1,18.1/rA:44BrOO1O1NNCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s7;s8;s3s5s10;s9;s9;s9;s5;s6s16;s1s11;s2s4s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s5;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4718141 0.0658995 0.0627119 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= 13366 NPrTT= 65800 LenC2= 11156 LenP2D= 33975. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 2.68D-03 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -857.395118736900 -857.288385154489 0.106733582411 -857.705549263447 -0.417164108958 -857.614145275830 0.091403987616 -857.846324712037 -0.232179436207 -857.900465177766 -0.054140465729 -857.901960523559 -0.001495345793 -857.902753531326 -0.000793007767 -857.902797602225 -0.000044070898 -857.902803523892 -0.000005921667 -857.902803958740 -0.000000434848 -857.902804006984 -0.000000048244 -857.902804010268 -0.000000003284 -857.902804010478 -0.000000000211 -857.902804010501 -0.000000000022 -857.902804011 15 8.447963544732e+02 -4.845534201122e+03 1.717934490528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 196177 IEndB= 196177 NGot= 402653184 MDV= 402531970 LenX= 402531970 LenY= 402473448 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652499 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.47D+02 6.04D+00. AX will form 135 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 8.39D+01 2.06D+00. 132 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.38D-01 4.09D-02. 132 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.98D-05 7.13D-04. 62 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.27D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.22D-13 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.479 7.424 156.006 0.055 -7.630 155.866 346.192 19.539 251.097 8.767 -27.912 255.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4175.300S 2017-10-12T18:42:17.000+02:00 -18.80402 -18.75838 -18.71630 -14.04307 -14.00767 -10.05837 -9.98497 -9.98446 -9.95643 -9.94444 -9.93440 -9.89982 -9.89923 -9.89794 -9.89390 -9.89368 -9.89320 -9.89041 -1.01259 -0.93416 -0.92791 -0.86557 -0.82764 -0.74873 -0.74662 -0.72010 -0.69632 -0.67466 -0.63550 -0.63386 -0.62361 -0.59844 -0.55893 -0.54219 -0.53785 -0.52531 -0.51176 -0.46642 -0.45324 -0.45286 -0.43580 -0.42204 -0.41758 -0.41509 -0.40450 -0.40227 -0.39838 -0.38072 -0.37393 -0.37284 -0.37073 -0.36065 -0.35409 -0.35316 -0.34779 -0.34540 -0.33131 -0.32850 -0.32112 -0.31669 -0.31527 -0.30935 -0.30276 -0.30185 -0.28825 -0.28145 -0.27816 -0.25895 -0.24016 -0.23404 -0.22980 -0.22954 -0.20395 -0.18841 -0.04511 -0.02343 -0.00820 0.03301 0.04654 0.04943 0.04972 0.05649 0.07401 0.08556 0.09017 0.09786 0.10127 0.10936 0.11340 0.11383 0.11504 0.11624 0.12646 0.13023 0.13763 0.14642 0.15207 0.15283 0.15656 0.16098 0.16289 0.16448 0.16619 0.16840 0.17441 0.17796 0.18139 0.18502 0.19285 0.19555 0.19797 0.19882 0.20304 0.21282 0.22289 0.22663 0.23211 0.24045 0.24263 0.25261 0.25633 0.26125 0.26929 0.27131 0.27332 0.28102 0.29082 0.29793 0.30120 0.30730 0.31112 0.31891 0.32467 0.33198 0.33968 0.34326 0.35887 0.36253 0.36480 0.36573 0.37329 0.38180 0.39057 0.39767 0.40109 0.40940 0.42426 0.43069 0.43619 0.43902 0.45750 0.46224 0.46819 0.47012 0.47831 0.48257 0.49246 0.50339 0.50931 0.51323 0.52557 0.54485 0.57206 0.57978 0.60555 0.62388 0.63234 0.65967 0.68780 0.69365 0.74665 0.76689 0.77273 0.80410 0.81757 0.82182 0.85438 0.85851 0.86916 0.88530 0.89230 0.90970 0.91926 0.93757 0.93968 0.94161 0.94957 0.95783 1.00085 1.00263 1.01315 1.02777 1.03766 1.04258 1.05684 1.06751 1.06884 1.09137 1.11168 1.12452 1.12626 1.12721 1.13515 1.14254 1.16034 1.16216 1.17360 1.19128 1.21594 1.21850 1.23796 1.26396 1.27715 1.31738 1.33507 1.35688 1.40782 1.44614 1.46956 1.66975 1.72472 1.77384 6.49005 22.34908 22.43171 22.47480 22.50715 22.51040 22.57577 22.60659 22.61624 22.62090 22.62691 22.63473 22.66734 22.67668 31.47088 31.51680 41.53126 41.54260 41.58149 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 Br O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.056249 -0.330495 -0.298331 -0.345810 -0.393912 -0.374596 -0.370432 -0.365729 0.335612 -0.539998 -0.304182 0.236886 -0.708609 -0.699191 -0.709038 -0.328940 -0.398504 -0.692749 0.358791 0.233743 0.197586 0.222925 0.185097 0.236200 0.210623 0.231294 0.219366 0.220952 0.212150 0.267063 0.207136 0.227810 0.228583 0.221364 0.213684 0.264194 0.255451 0.221427 0.245441 0.216067 0.365872 0.274779 0.279482 0.327187 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 Br O O O N N C C C C C C C C C C C C C -0.056249 -0.330495 -0.298331 -0.345810 -0.028040 -0.047409 0.060897 0.042293 0.335612 -0.093174 0.146477 0.236886 -0.008443 -0.035663 -0.009796 0.147937 0.063004 -0.138488 0.358791 0.00000 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