Gaussian 09 GINC-KIMIK2070 CBGUSER 000186140 EM64L-G09RevD.01 9-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 293.03869999999984 0 1 AuxInfo=1/0/N:10,11,15,16,19,14,18,17,9,12,13,8,2,1,7,3,5,4,6/E:(1,2)(3,4)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.1,19.1/rA:32ClClOOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s8;s8;s5s7;s4s6s9;s12;s14;s14;s1s16;s2s15;s17s18;s9;s10;s10;s10;s11;s11;s11;s7;s3;s15;s16;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2688.inp" -scrdir="/scratch/" chk=000186140.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 000186140 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 15 16 16 17 18 19 17 18 9 28 13 31 12 13 8 12 27 9 10 11 13 20 21 22 23 24 25 26 14 15 16 18 29 17 30 19 19 32 1.7204 1.7195 1.4158 0.9904 1.3677 0.9974 1.2161 1.2091 1.496 1.3991 1.0186 1.5752 1.5293 1.532 1.5292 1.1266 1.1037 1.0992 1.0941 1.1004 1.097 1.0985 1.5057 1.3995 1.3994 1.3984 1.0936 1.3982 1.0912 1.3976 1.3977 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 8 8 12 7 7 7 9 9 10 3 3 3 8 8 13 8 8 8 21 21 22 8 8 8 24 24 25 5 5 7 4 4 6 12 12 15 14 14 18 14 14 17 1 1 16 2 2 15 17 17 18 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 31 12 27 27 9 10 11 10 11 11 8 13 20 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 14 14 6 9 9 15 16 16 18 29 29 17 30 30 16 19 19 15 19 19 18 32 32 110.9077 112.8657 122.9117 116.8782 120.1782 107.2447 111.0003 108.3431 108.2412 110.9782 110.9791 111.2954 108.3652 103.6468 111.6628 110.3873 111.1935 111.7555 110.8851 112.1651 106.3637 107.2775 108.1219 112.9725 112.0755 110.9003 107.699 106.7889 106.0148 122.5584 123.6797 113.7452 120.6514 110.8145 128.5336 118.5185 120.2568 121.2053 118.4587 120.6238 120.9124 118.4219 120.9891 120.5829 118.9469 118.9043 122.1486 119.0061 118.8995 122.0943 117.6696 121.1692 121.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 31 31 12 12 12 27 27 27 8 8 27 27 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 3 3 8 8 20 20 5 5 7 7 12 12 16 16 12 12 15 15 14 14 29 29 14 14 30 30 1 1 16 16 2 2 15 15 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 13 13 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 8 13 20 6 9 9 10 11 9 10 11 5 14 5 14 3 13 20 3 13 20 3 13 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 6 4 6 4 6 15 16 15 16 18 29 18 29 17 30 17 30 2 19 2 19 1 19 1 19 18 32 18 32 17 32 17 32 -66.3126 56.8393 175.0417 2.101 -177.6622 62.536 -55.5129 -177.6064 -119.5167 122.4344 0.3409 -1.491 179.9497 -179.3729 2.0677 178.7474 57.5034 -66.7326 -61.4246 177.3314 53.0954 60.5877 -60.6563 175.1077 53.5459 172.0318 -66.9759 -63.8969 54.5891 175.5813 174.0914 -67.4226 53.5696 -64.8895 56.9976 175.2625 52.6022 174.4893 -67.2458 173.0041 -65.1089 53.1561 130.0634 -49.6761 -107.007 73.2535 16.7753 -162.9642 -66.6461 111.7739 111.8948 -69.6852 178.8418 -0.3447 0.4374 -178.7491 -178.598 0.5137 -0.2212 178.8905 179.6531 -0.2956 -1.1628 178.8885 -179.9637 -0.1512 0.9208 -179.2666 -179.9002 -0.1754 0.2872 -179.988 179.9928 0.268 -0.0584 -179.7832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9434 LenP2D= 29998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.07D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00327 0.00371 0.00446 0.00626 0.00760 0.01053 0.01161 0.01665 0.02076 0.02091 0.02102 0.02113 0.02117 0.02118 0.02122 0.02125 0.02131 0.02202 0.03948 0.04748 0.05194 0.05346 0.05424 0.05627 0.05691 0.05758 0.05986 0.06107 0.06434 0.07747 0.13875 0.14447 0.15395 0.15712 0.15939 0.15967 0.15990 0.15998 0.16008 0.16023 0.16045 0.16092 0.16821 0.17065 0.18789 0.19031 0.20081 0.22553 0.23440 0.23534 0.23794 0.24423 0.24998 0.25017 0.25287 0.25565 0.25738 0.27998 0.28886 0.29692 0.30043 0.30356 0.31187 0.32818 0.33309 0.33578 0.33690 0.33842 0.33894 0.34038 0.34388 0.34410 0.34573 0.34697 0.38086 0.41942 0.42095 0.43559 0.44590 0.45343 0.45795 0.45921 0.46921 0.47637 0.48164 0.50148 0.51017 0.87790 0.99501 RFO step: Lambda=-2.10300095D-07. 1 2 3 0.00158497 0.00000149 0.00000000 0.00000106 0.00000015 0.00000015 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 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 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 3.44222 3.43690 2.75186 1.88425 2.62316 1.88373 2.40520 2.37536 2.81166 2.61241 1.93035 3.00352 2.92663 2.91683 2.88193 2.09093 2.08191 2.08131 2.08714 2.09306 2.08703 2.08243 2.85949 2.67757 2.68100 2.65298 2.06610 2.65909 2.06746 2.66091 2.66565 2.06461 1.88235 1.91122 2.17943 2.02990 2.05291 1.92258 1.92429 1.88193 1.88278 1.92518 1.92745 1.90079 1.89269 1.91016 1.98584 1.86549 1.90798 1.93449 1.90840 1.91226 1.89781 1.90045 1.91023 1.95942 1.92742 1.90791 1.89372 1.88692 1.88664 2.15332 2.10853 2.02129 2.13777 1.99552 2.14986 2.04036 2.14523 2.09727 2.07605 2.07470 2.13236 2.07232 2.12273 2.08707 2.07524 2.06920 2.13870 2.08146 2.06450 2.13722 2.04462 2.11912 2.11940 -2.08179 0.08766 2.16775 0.03726 -3.09528 1.02855 -1.04741 3.13028 -1.88853 2.31869 0.21319 -0.02172 3.12964 2.89267 -0.23915 -3.05203 1.11777 -0.99002 -0.95088 -3.06427 1.11113 1.15568 -0.95771 -3.06550 0.99937 3.09131 -1.09834 -1.10070 0.99124 3.08477 3.07735 -1.11389 0.97964 -0.98918 1.12668 -3.08299 1.11090 -3.05642 -0.98290 -3.09270 -0.97684 1.09669 3.02876 -0.10371 -1.13652 2.01420 0.94728 -2.18518 -0.39245 2.72184 2.73964 -0.42926 3.13577 0.00702 0.02069 -3.10806 -3.13155 -0.03995 -0.01812 3.07348 3.13403 -0.00848 -0.02085 3.11982 3.13437 0.00318 0.04173 -3.08945 -3.12250 0.00869 0.00872 3.13991 3.13465 0.00347 -0.00603 -3.13721 0.00001 0.00001 0.00017 0.00007 -0.00002 0.00000 -0.00004 -0.00005 0.00008 0.00002 -0.00002 -0.00005 0.00000 0.00003 0.00010 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00006 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00001 -0.00001 0.00007 0.00009 0.00003 -0.00004 -0.00005 0.00002 -0.00004 0.00002 -0.00005 -0.00006 -0.00007 0.00008 0.00007 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00006 -0.00003 0.00004 0.00002 -0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00004 -0.00002 0.00001 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0.00001 0.00000 0.00004 0.00023 0.00028 0.00009 0.00005 0.00007 0.00002 -0.00007 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00003 0.00004 0.00039 0.00007 -0.00005 -0.00001 -0.00013 -0.00014 0.00030 0.00003 -0.00003 -0.00049 -0.00003 0.00011 0.00040 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00003 0.00007 -0.00003 0.00006 0.00000 0.00001 -0.00008 0.00000 0.00001 -0.00007 0.00000 -0.00010 0.00024 -0.00013 -0.00018 -0.00002 0.00046 -0.00027 -0.00026 0.00010 0.00003 -0.00005 -0.00010 0.00002 -0.00014 0.00060 0.00004 -0.00044 -0.00006 0.00017 0.00005 -0.00010 -0.00005 -0.00002 0.00011 -0.00019 0.00008 -0.00001 -0.00008 0.00010 0.00008 0.00001 -0.00008 0.00004 -0.00014 0.00011 0.00010 -0.00003 -0.00006 0.00002 0.00005 -0.00006 0.00003 -0.00011 0.00008 0.00006 -0.00006 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00160 -0.00091 -0.00151 0.00069 0.00019 -0.00134 -0.00159 -0.00120 0.00037 0.00013 0.00051 0.00171 0.00122 -0.00004 -0.00053 0.00068 0.00033 0.00048 0.00069 0.00033 0.00049 0.00070 0.00034 0.00050 -0.00023 -0.00028 -0.00017 -0.00069 -0.00074 -0.00063 -0.00076 -0.00081 -0.00070 -0.00092 -0.00100 -0.00095 -0.00051 -0.00059 -0.00053 -0.00040 -0.00048 -0.00043 0.00226 0.00176 0.00254 0.00204 0.00268 0.00217 -0.00181 -0.00139 -0.00133 -0.00091 0.00041 0.00006 0.00001 -0.00034 -0.00049 -0.00044 -0.00006 0.00000 -0.00001 0.00004 0.00036 0.00040 0.00011 0.00007 0.00006 0.00002 -0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00005 3.44224 3.43694 2.75225 1.88433 2.62310 1.88373 2.40508 2.37523 2.81196 2.61244 1.93032 3.00303 2.92660 2.91693 2.88234 2.09096 2.08191 2.08135 2.08711 2.09307 2.08702 2.08240 2.85956 2.67754 2.68106 2.65299 2.06611 2.65901 2.06746 2.66092 2.66558 2.06461 1.88224 1.91146 2.17930 2.02972 2.05289 1.92304 1.92402 1.88167 1.88288 1.92521 1.92740 1.90069 1.89272 1.91002 1.98643 1.86553 1.90754 1.93443 1.90857 1.91231 1.89770 1.90041 1.91021 1.95953 1.92723 1.90799 1.89370 1.88685 1.88673 2.15340 2.10854 2.02121 2.13781 1.99538 2.14996 2.04046 2.14520 2.09722 2.07607 2.07475 2.13230 2.07235 2.12262 2.08715 2.07530 2.06914 2.13870 2.08142 2.06452 2.13724 2.04461 2.11908 2.11945 -2.08339 0.08674 2.16624 0.03795 -3.09509 1.02721 -1.04900 3.12908 -1.88816 2.31882 0.21371 -0.02001 3.13086 2.89263 -0.23968 -3.05135 1.11809 -0.98954 -0.95019 -3.06394 1.11162 1.15638 -0.95737 -3.06500 0.99915 3.09104 -1.09850 -1.10140 0.99049 3.08414 3.07660 -1.11470 0.97894 -0.99011 1.12567 -3.08394 1.11039 -3.05701 -0.98343 -3.09310 -0.97732 1.09626 3.03102 -0.10195 -1.13398 2.01623 0.94996 -2.18301 -0.39427 2.72044 2.73831 -0.43017 3.13618 0.00709 0.02069 -3.10840 -3.13204 -0.04039 -0.01817 3.07348 3.13402 -0.00844 -0.02049 3.12023 3.13448 0.00325 0.04179 -3.08944 -3.12256 0.00864 0.00870 3.13990 3.13466 0.00347 -0.00606 -3.13726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000025 0.007612 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.565947e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 15 16 16 17 18 19 17 18 9 28 13 31 12 13 8 12 27 9 10 11 13 20 21 22 23 24 25 26 14 15 16 18 29 17 30 19 19 32 1.8215 1.8187 1.4562 0.9971 1.3881 0.9968 1.2728 1.257 1.4879 1.3824 1.0215 1.5894 1.5487 1.5435 1.5251 1.1065 1.1017 1.1014 1.1045 1.1076 1.1044 1.102 1.5132 1.4169 1.4187 1.4039 1.0933 1.4071 1.0941 1.4081 1.4106 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 13 8 8 12 7 7 7 9 9 10 3 3 3 8 8 13 8 8 8 21 21 22 8 8 8 24 24 25 5 5 7 4 4 6 12 12 15 14 14 18 14 14 17 1 1 16 2 2 15 17 17 18 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 31 12 27 27 9 10 11 10 11 11 8 13 20 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 14 14 6 9 9 15 16 16 18 29 29 17 30 30 16 19 19 15 19 19 18 32 32 107.8506 109.5047 124.872 116.3045 117.6232 110.1556 110.2535 107.8269 107.8752 110.3049 110.435 108.9073 108.4433 109.4443 113.78 106.8845 109.3191 110.8381 109.3435 109.5645 108.7363 108.888 109.4483 112.2667 110.433 109.3152 108.5019 108.1128 108.0963 123.3763 120.81 115.8114 122.4852 114.3348 123.1779 116.904 122.9126 120.1649 118.9491 118.8714 122.1752 118.7349 121.6235 119.58 118.9025 118.5566 122.5383 119.2591 118.2873 122.4536 117.1482 121.4165 121.4326 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 28 31 31 12 12 12 27 27 27 8 8 27 27 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 3 3 8 8 20 20 5 5 7 7 12 12 16 16 12 12 15 15 14 14 29 29 14 14 30 30 1 1 16 16 2 2 15 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 13 13 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 8 13 20 6 9 9 10 11 9 10 11 5 14 5 14 3 13 20 3 13 20 3 13 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 6 4 6 4 6 15 16 15 16 18 29 18 29 17 30 17 30 2 19 2 19 1 19 1 19 18 32 18 32 17 32 17 -119.2777 5.0225 124.2032 2.1349 -177.3464 58.9318 -60.0121 179.3517 -108.2048 132.8512 12.215 -1.2447 179.3152 165.7379 -13.7023 -174.8682 64.0433 -56.724 -54.4812 -175.5696 63.663 66.2155 -54.8729 -175.6403 57.2599 177.1193 -62.93 -63.0656 56.7938 176.7444 176.3192 -63.8214 56.1293 -56.6761 64.5537 -176.642 63.6499 -175.1202 -56.316 -177.1984 -55.9685 62.8357 173.5349 -5.9424 -65.1178 115.4049 54.2754 -125.2018 -22.4858 155.9499 156.9698 -24.5945 179.6663 0.4023 1.1852 -178.0788 -179.4244 -2.2892 -1.0379 176.0973 179.5667 -0.4859 -1.1947 178.7527 179.5861 0.1825 2.391 -177.0126 -178.9059 0.4978 0.4997 179.9034 179.6024 0.1988 -0.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.03869999999984 AuxInfo=1/0/N:10,11,15,16,19,14,18,17,9,12,13,8,2,1,7,3,5,4,6/E:(1,2)(3,4)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.1,19.1/rA:32ClClOOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s8;s8;s5s7;s4s6s9;s12;s14;s14;s1s16;s2s15;s17s18;s9;s10;s10;s10;s11;s11;s11;s7;s3;s15;s16;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372959 0.000000 9.362747 8.755662 0.000000 7.932656 5.774427 3.421871 0.000000 6.049009 5.664808 4.197963 3.549768 0.000000 8.769348 7.480569 2.915535 2.240266 4.929290 0.000000 5.644920 6.038018 3.737021 3.257078 2.295151 3.656740 0.000000 7.014749 7.381604 2.470902 3.408085 2.875854 3.231397 1.496041 0.000000 8.064213 7.381414 1.415781 2.386546 3.025164 2.470708 2.473140 1.575153 0.000000 7.316306 8.233115 2.934574 4.623416 2.984062 4.628517 2.493376 1.529346 2.515570 0.000000 7.506486 8.246637 2.981752 4.183719 4.351641 3.128802 2.455116 1.531964 2.560438 2.522590 0.000000 5.208552 5.185288 4.401790 3.388676 1.216140 4.527458 1.399071 2.543631 3.070591 3.063178 3.795440 0.000000 8.206214 6.847425 2.388998 1.367699 3.804690 1.209134 2.924408 2.568666 1.529238 3.887118 3.049509 3.560785 0.000000 3.984873 3.985089 5.806853 4.126417 2.403585 5.393031 2.433354 3.857672 4.423173 4.450737 4.853159 1.505740 4.561438 0.000000 4.510619 2.691516 6.387278 3.980591 3.108503 5.598196 3.437957 4.793207 4.981762 5.552663 5.787639 2.497640 4.787120 1.399532 0.000000 2.691340 4.510674 6.765676 5.408618 3.423115 6.387921 3.118123 4.534693 5.439791 4.935641 5.307964 2.519742 5.672281 1.399413 2.438542 0.000000 1.720425 3.975672 8.063022 6.338467 4.640824 7.398199 4.408384 5.867071 6.701741 6.332502 6.546183 3.791324 6.753466 2.403305 2.790199 1.398193 0.000000 3.976605 1.719531 7.753883 5.197467 4.419823 6.739540 4.635077 6.064649 6.342297 6.815491 6.931985 3.777495 6.042507 2.404036 1.398391 2.791148 2.391858 0.000000 2.690226 2.689509 8.524753 6.280026 5.076106 7.579222 5.059583 6.548662 7.116676 7.177641 7.289483 4.313752 6.941099 2.808322 2.446653 2.446968 1.397551 1.397725 0.000000 8.045571 7.066965 2.006581 2.456618 2.386243 3.336590 2.788935 2.233112 1.126620 2.714291 3.535848 2.845916 2.203076 4.233185 4.692229 5.359875 6.607571 6.089358 6.947128 0.000000 7.154514 7.850861 3.360121 4.649985 2.290636 5.144279 2.724614 2.192757 2.802024 1.103662 3.492620 2.748342 4.204290 4.148943 5.193869 4.716378 6.097684 6.468009 6.881212 2.535442 0.000000 8.408034 9.176279 2.554513 5.047214 3.819274 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1.17461 0.81381 0.81372 0.22908 0.75564 0.77839 0.92466 0.13859 0.11642 0.11364 1.17432 0.81383 0.75697 0.42463 0.90446 0.92151 0.79572 -0.08475 -0.22462 0.16507 1.17432 0.81395 0.74890 0.55037 0.89666 0.93922 0.80093 0.07060 0.21043 0.18577 1.17431 0.81398 0.74713 0.53944 0.89357 0.93643 0.81303 0.07179 0.21007 0.21874 1.17438 0.81395 0.75642 0.58848 0.90565 0.84172 0.85077 -0.00258 -0.04741 0.20568 1.17438 0.81393 0.75572 0.59648 0.92847 0.83888 0.83127 -0.00200 -0.05119 0.20818 1.17432 0.81402 0.74964 0.51539 0.93665 0.88636 0.81563 0.17732 -0.03943 0.18967 0.49739 0.18037 0.50539 0.21773 0.50875 0.24780 0.51358 0.27199 0.50887 0.22023 0.51151 0.25330 0.51159 0.25965 0.49519 0.18194 0.48425 0.16482 0.50850 0.20447 0.51177 0.20955 0.47025 0.15186 0.50795 0.21070 -0.1427 2.4284 2.7346 3.6599 -129.6650 -119.6764 -132.9796 -7.3741 -0.0778 -5.2324 -2.2247 7.7640 -5.5393 -7.3741 -0.0778 -5.2324 -141.8294 -36.8322 -8.6478 -75.2715 20.4954 4.2381 -36.4076 -7.3209 9.6108 5.6529 -7033.5697 -1888.6324 -880.4970 -258.6252 -174.2276 -79.9068 187.6805 -142.6016 222.7313 -1576.0230 -1431.0373 -436.8334 85.0432 -91.7433 -33.3929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.03869999999984 AuxInfo=1/0/N:10,11,15,16,19,14,18,17,9,12,13,8,2,1,7,3,5,4,6/E:(1,2)(3,4)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.1,19.1/rA:32ClClOOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s8;s8;s5s7;s4s6s9;s12;s14;s14;s1s16;s2s15;s17s18;s9;s10;s10;s10;s11;s11;s11;s7;s3;s15;s16;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552816 0.000000 9.268081 9.319302 0.000000 7.000634 6.834126 3.677268 0.000000 6.455819 5.411155 4.237728 3.680608 0.000000 8.961733 9.093537 2.696734 2.319725 5.166075 0.000000 5.514382 6.462119 3.782466 2.895499 2.338168 4.242029 0.000000 6.898439 7.779386 2.479261 3.108600 2.937656 3.560823 1.487868 0.000000 7.951600 7.945971 1.456223 2.448939 3.083684 2.450285 2.523808 1.589392 0.000000 7.538674 8.293957 2.854035 4.521724 3.107998 4.799015 2.491503 1.548704 2.536876 0.000000 7.105478 8.867156 3.021377 3.646264 4.418767 3.583612 2.449967 1.543518 2.571235 2.539717 0.000000 5.362329 5.277776 4.447247 3.257212 1.272779 4.977121 1.382428 2.544969 3.122793 3.109805 3.787531 0.000000 7.956966 7.969068 2.418999 1.388114 3.939275 1.256988 3.094242 2.608970 1.525054 3.924622 3.037384 3.728398 0.000000 4.108086 4.106295 5.895440 3.973778 2.425401 6.030962 2.454066 3.877446 4.511617 4.487295 4.859598 1.513176 4.811240 0.000000 4.628729 2.788298 6.717607 4.573145 2.848505 6.752780 3.692774 5.009206 5.333164 5.549723 6.123786 2.497532 5.543704 1.416908 0.000000 2.788492 4.628164 6.683800 4.675456 3.689343 6.667566 2.932688 4.399540 5.333741 5.052457 5.001823 2.575931 5.529846 1.418723 2.457767 0.000000 1.821543 4.079858 8.043605 5.722230 4.834442 7.837160 4.322193 5.797179 6.662086 6.442352 6.342636 3.844729 6.729798 2.431521 2.807298 1.407131 0.000000 4.085585 1.818728 8.068155 5.637368 4.240109 7.904679 4.856935 6.260294 6.658708 6.829250 7.239422 3.792121 6.737583 2.429861 1.403897 2.809451 2.405234 0.000000 2.784408 2.780128 8.689113 6.170935 5.096418 8.421747 5.150264 6.630397 7.268381 7.249375 7.371172 4.358872 7.290763 2.847127 2.466998 2.468635 1.408093 1.410601 0.000000 7.979898 7.281300 2.101814 2.686005 2.339586 3.180377 2.705949 2.184494 1.106474 2.757249 3.501123 2.776688 2.160226 4.183041 4.772291 5.241275 6.514643 6.149038 6.937167 0.000000 7.620918 7.713710 3.235976 4.701354 2.433029 5.235147 2.735750 2.196844 2.799064 1.101701 3.503222 2.828297 4.247112 4.218716 5.072154 5.012889 6.346563 6.390923 6.974678 2.562524 0.000000 8.587822 9.290865 2.435525 5.013042 3.975635 4.778288 3.438596 2.177498 2.722664 1.101382 2.803593 4.116168 4.137175 5.542012 6.562544 6.125602 7.522682 7.873004 8.329568 3.076237 1.790615 0.000000 7.129798 8.491839 3.856176 5.231504 3.668669 5.636142 2.762578 2.182639 3.507909 1.104468 2.745252 3.440430 4.765234 4.589775 5.765999 4.885105 6.232887 6.929096 7.167682 3.776472 1.794825 1.800815 0.000000 6.895459 8.772496 3.492204 3.159943 4.810356 3.153725 2.704042 2.214684 2.870583 3.521068 1.107600 4.035575 2.743459 4.909006 6.134847 4.956579 6.202218 7.156682 7.222099 3.837029 4.376544 3.830844 3.764843 0.000000 6.689829 9.054915 3.981330 4.518360 4.822340 4.667020 2.739319 2.189159 3.538462 2.756084 1.104411 4.065668 4.084611 4.961111 6.323415 4.846744 6.144080 7.339114 7.301092 4.347073 3.760741 3.129094 2.498889 1.795233 0.000000 8.197419 9.823958 2.641148 4.227209 5.095952 3.528857 3.408063 2.173015 2.762856 2.793894 1.101972 4.664896 3.292888 5.857215 7.070879 6.082179 7.434899 8.243849 8.440111 3.781175 3.813679 2.606356 3.109279 1.788862 1.786092 0.000000 4.891286 6.545423 4.422414 2.946461 3.216810 4.389492 1.021497 2.145747 3.179562 3.300481 2.488053 2.064960 3.354802 2.569803 3.890692 2.596044 3.914450 4.849929 4.899318 3.534947 3.698739 4.189787 3.379826 2.403181 2.622403 3.566922 0.000000 9.722645 9.850412 0.997104 3.681690 5.009654 2.089091 4.364267 3.121186 2.001246 3.741781 3.308323 5.118405 2.301143 6.490482 7.303164 7.223283 8.552002 8.614907 9.206177 2.764145 4.204922 3.303196 4.677718 3.525892 4.345394 2.796809 4.845624 0.000000 5.721577 2.950204 6.447311 4.535935 2.512153 6.607081 3.975430 5.084685 5.133852 5.533780 6.364252 2.658591 5.409980 2.167721 1.093334 3.439792 3.900306 2.191126 3.464122 4.387446 4.905134 6.461760 5.918065 6.437289 6.699738 7.208997 4.384813 7.051032 0.000000 2.900275 5.720746 6.442342 4.775363 4.042268 6.513449 2.691115 4.023746 5.193946 4.663290 4.354270 2.835213 5.446088 2.199415 3.458224 1.094052 2.167223 3.902271 3.447445 5.302731 4.838140 5.700942 4.335108 4.344848 4.020166 5.441305 2.166466 6.963450 4.353728 0.000000 7.347358 7.180589 4.374740 0.996828 4.615296 2.399369 3.790579 4.012095 3.307840 5.467392 4.316454 4.158048 1.960746 4.674718 5.167600 5.261171 6.165132 6.083671 6.559588 3.593569 5.689883 5.904740 6.155535 3.631933 5.186514 4.837832 3.664636 4.181481 5.159679 5.380409 0.000000 2.925536 2.919991 9.769356 7.137096 6.163303 9.406916 6.220784 7.705072 8.342391 8.324569 8.392182 5.451259 8.305099 3.939674 3.457496 3.459154 2.186365 2.188802 1.092547 8.011259 8.049106 9.408782 8.204418 8.199600 8.283962 9.471702 5.914901 10.267233 4.370828 4.346898 7.447039 0.000000 0.4664585 0.1468706 0.1300609 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9365 LenP2D= 29697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1739.18834569422 -1739.09067272987 0.097672964357 -1739.46434260724 -0.373669877372 -1739.49255136545 -0.028208758207 -1739.64564572615 -0.153094360706 -1739.65005399610 -0.004408269951 -1739.65086904235 -0.000815046251 -1739.65117149331 -0.000302450951 -1739.65119035811 -0.000018864802 -1739.65126658821 -0.000076230101 -1739.65126580404 0.000000784171 -1739.65126700523 -0.000001201189 -1739.65126705531 -0.000000050086 -1739.65126711582 -0.000000060505 -1739.65126711995 -0.000000004136 -1739.65126712005 -0.000000000093 -1739.65126712007 -0.000000000020 -1739.65126712007 -0.000000000004 -1739.65126712 18 1.734382233553e+03 -7.482216425542e+03 2.318276493104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61411331e-02 9.55390053e-01 1.07586581e+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 17 17 8 8 8 8 7 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 0.025954422 0.039131837 -0.001478450 0.019104071 -0.039603936 0.016715896 -0.032142096 0.002032111 -0.006809633 0.021219069 -0.020220961 -0.008768439 -0.015105090 -0.039364836 -0.058393467 -0.039944134 0.020586896 0.054707952 -0.001512387 0.002583286 -0.004450536 0.009928157 -0.006007468 -0.000068014 0.013659478 -0.007878420 -0.008910173 -0.001087137 -0.001363403 -0.014641733 -0.003390613 0.001753489 0.007322390 0.007547162 0.037115234 0.058035641 0.031405028 -0.011471115 -0.045836668 -0.009456670 0.000143032 -0.002397084 -0.002437347 -0.007163335 -0.000607786 -0.002964588 0.005073764 -0.000428473 -0.014190055 -0.021467076 0.000539522 -0.012726227 0.021648253 -0.010014165 0.004879439 0.000634105 0.001546031 0.000336516 0.010140674 0.015641355 0.000219526 -0.000627591 0.002651883 -0.003852708 -0.000068621 0.002133667 0.002220262 0.007146823 0.002903434 0.001287184 -0.001883542 0.002007454 0.003912914 0.004127314 -0.003059696 -0.003384031 0.000708706 -0.002596647 0.003974799 -0.000296289 0.002333364 -0.000739921 -0.001047042 0.002227511 -0.000311299 0.000232216 -0.000111001 -0.000496473 0.001830239 -0.000530776 -0.002505884 0.003495071 0.000128377 0.000598632 0.000080585 0.000208262 0.058393467 0.016957364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1739.67902288148 -1739.67917204560 -0.000149164122 -1739.67916920860 0.000002836995 -1739.67917346767 -0.000004259063 -1739.67922429375 -0.000050826080 -1739.67922352336 0.000000770383 -1739.67922467531 -0.000001151946 -1739.67922473056 -0.000000055251 -1739.67922480863 -0.000000078066 -1739.67922480887 -0.000000000248 -1739.67922480906 -0.000000000182 -1739.67922480910 -0.000000000039 -1739.67922480908 0.000000000012 -1739.67922481 13 1.733298738035e+03 -7.421320879571e+03 2.288444031742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-1.62918 -0.87025 0.66195 -0.10383 -0.40219 0.45268 0.01454 0.82404 0.54468 0.02642 0.09302 -0.79248 -0.76562 0.12378 0.74412 -0.81966 -3.39119 1.40224 0.05837 0.18939 -2.24655 -0.15315 -0.11269 -0.16201 -0.01386 -0.11902 -0.00103 0.00145 -0.07910 0.05761 0.11723 0.01349 -0.36797 0.00153 -0.09968 0.01303 0.14522 -0.03057 0.01038 -0.07343 0.09573 0.00804 0.04383 0.01368 0.00881 -0.08217 -0.00528 -0.00603 0.00308 -0.00189 -0.00677 -0.07532 -0.00077 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74384 1.22401 0.97475 1.01013 1.09009 0.93080 1.79983 1.78821 1.79935 0.22747 0.22844 0.22797 0.88692 0.73827 0.87583 0.90111 0.68608 0.91369 0.74384 1.22401 0.97475 1.01014 1.09093 0.92894 1.79640 1.78868 1.80230 0.22772 0.22838 0.22770 0.84343 0.74454 0.91371 0.83291 0.69158 0.96713 1.13233 0.85946 0.94228 0.92293 0.94958 1.34342 1.15155 0.22957 0.53356 0.39734 1.13237 0.85935 0.95584 0.88412 1.12881 1.23553 1.08179 0.35193 0.47646 0.28890 1.13251 0.85918 0.97020 0.87396 1.28854 1.04961 1.04010 0.42757 0.32357 0.31140 1.13255 0.85915 0.97576 0.85986 1.12279 1.04921 1.20012 0.29743 0.38981 0.36254 1.15918 0.83105 0.81981 0.76245 0.96541 1.08887 1.05000 0.15184 0.33264 0.26999 1.17449 0.81399 0.73955 0.47303 0.74310 0.86228 0.90934 -0.03685 -0.00509 0.00651 1.17440 0.81400 0.74113 0.59392 0.76470 0.92908 0.86986 0.03026 0.15252 0.09621 1.17421 0.81427 0.72331 0.71251 0.94886 0.92732 0.84466 0.22502 0.21366 0.12347 1.17421 0.81424 0.72114 0.73127 0.93701 0.89061 0.89545 0.25683 0.17983 0.17921 1.17451 0.81399 0.78956 0.24884 0.89788 0.79812 0.80079 0.06631 0.11211 0.10248 1.17467 0.81386 0.81058 0.25959 0.79105 0.72670 0.90802 0.08784 0.17666 0.12999 1.17438 0.81385 0.75586 0.47936 0.89493 0.90435 0.79722 -0.05419 -0.24323 0.17084 1.17436 0.81397 0.75220 0.56191 0.89220 0.93617 0.79272 0.01976 0.20305 0.18886 1.17433 0.81399 0.74733 0.55607 0.89871 0.92928 0.80076 0.07043 0.16368 0.20525 1.17450 0.81394 0.75016 0.64704 0.91442 0.80304 0.81564 -0.02394 -0.01867 0.20422 1.17450 0.81396 0.75011 0.65283 0.88912 0.80657 0.83958 -0.03128 -0.02312 0.20069 1.17436 0.81405 0.75344 0.52353 0.94517 0.87320 0.80409 0.18119 -0.03115 0.18323 0.50268 0.18176 0.50688 0.22745 0.50626 0.23529 0.50971 0.28260 0.51110 0.27108 0.50904 0.26115 0.50629 0.23439 0.49641 0.18698 0.47184 0.16168 0.50366 0.19334 0.51127 0.22828 0.46960 0.13997 0.50617 0.20717 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 Cl Cl O O O O N 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 -0.046778 -0.037067 -0.462019 -0.395092 -0.276644 -0.249215 -0.431233 0.319645 -0.166080 -0.707293 -0.779792 0.195408 0.121044 0.306614 -0.335198 -0.359812 -0.080373 -0.072959 -0.221124 0.315561 0.265669 0.258455 0.207692 0.217823 0.229812 0.259316 0.316616 0.366484 0.302993 0.260457 0.390430 0.286660 0.00000 4.89030736e-02 9.08144561e-01 1.30112661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1243 2.3083 3.3071 4.0349 -137.2735 -124.2739 -128.0666 -4.8744 -1.7209 -4.6851 -7.4022 5.5974 1.8047 -4.8744 -1.7209 -4.6851 -112.8435 -22.1421 9.8637 -78.2379 10.6271 -3.1948 -45.4762 -10.4177 0.2033 -2.1788 -7786.6827 -1834.3516 -909.8015 3.2867 -32.7180 67.0420 -102.4359 -105.6759 -139.4984 -1668.3854 -1565.6763 -458.1857 -32.8537 -47.6223 11.9873 0 -1739.6792248 4.817E-9 4.378E-5 -5.5033354,4.1615635,1.3417719,-3.6240089,-1.2794725,-3.4832637 C01 [X(C12H13Cl2N1O4)] 0.0489031 0.9081446 1.3011266 @ 0.000009021 0.000008217 0.000000009 0.000002731 -0.000002235 -0.000003231 -0.000105514 0.000016536 -0.000111664 -0.000033844 0.000037474 0.000008926 0.000035098 0.000050021 -0.000006095 0.000048905 0.000014099 -0.000021920 0.000103686 0.000097819 -0.000026000 -0.000068950 -0.000168012 -0.000008941 0.000144791 0.000129620 -0.000021710 0.000005139 0.000017624 0.000009802 -0.000020872 0.000015986 0.000014721 -0.000085010 -0.000085909 0.000018579 -0.000029844 -0.000119787 0.000102337 0.000021504 -0.000004435 -0.000030480 0.000019083 0.000021119 -0.000002839 0.000036813 -0.000014381 0.000000469 -0.000027074 0.000014907 -0.000000733 0.000007979 0.000020840 0.000013715 -0.000015111 -0.000022190 -0.000013044 0.000003071 -0.000011156 0.000024466 0.000004383 -0.000001962 0.000010715 -0.000012848 -0.000007269 -0.000014047 -0.000009617 -0.000015565 -0.000003429 -0.000012546 0.000007295 0.000005554 0.000012904 -0.000010362 -0.000007440 0.000010310 0.000001228 0.000014283 -0.000013132 0.000003662 -0.000018618 -0.000052556 -0.000000896 0.000055230 -0.000006334 -0.000007666 0.000014108 0.000008828 0.000009296 -0.000004143 0.000018684 -0.000006445 0.000000679 0.000000321 0.000012527 0.000000741 293.03869999999984 AuxInfo=1/0/N:10,11,15,16,19,14,18,17,9,12,13,8,2,1,7,3,5,4,6/E:(1,2)(3,4)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.1,19.1/rA:32ClClOOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s8;s8;s5s7;s4s6s9;s12;s14;s14;s1s16;s2s15;s17s18;s9;s10;s10;s10;s11;s11;s11;s7;s3;s15;s16;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000186140 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H13Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.03869999999984 0 1 AuxInfo=1/0/N:10,11,15,16,19,14,18,17,9,12,13,8,2,1,7,3,5,4,6/E:(1,2)(3,4)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.1,19.1/rA:32ClClOOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s8;s8;s5s7;s4s6s9;s12;s14;s14;s1s16;s2s15;s17s18;s9;s10;s10;s10;s11;s11;s11;s7;s3;s15;s16;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3504.inp" -scrdir="/scratch/" chk=000186140-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 000186140 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000310 0.000062 0.118641 0.029474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1659.8988759678 232 532 232 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 293.03869999999984 AuxInfo=1/0/N:10,11,15,16,19,14,18,17,9,12,13,8,2,1,7,3,5,4,6/E:(1,2)(3,4)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.1,19.1/rA:32ClClOOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s8;s8;s5s7;s4s6s9;s12;s14;s14;s1s16;s2s15;s17s18;s9;s10;s10;s10;s11;s11;s11;s7;s3;s15;s16;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552816 0.000000 9.268081 9.319302 0.000000 7.000634 6.834126 3.677268 0.000000 6.455819 5.411156 4.237727 3.680607 0.000000 8.961733 9.093537 2.696734 2.319725 5.166075 0.000000 5.514382 6.462120 3.782466 2.895499 2.338167 4.242028 0.000000 6.898440 7.779386 2.479260 3.108600 2.937656 3.560823 1.487868 0.000000 7.951600 7.945971 1.456223 2.448940 3.083683 2.450285 2.523807 1.589392 0.000000 7.538675 8.293958 2.854035 4.521724 3.107998 4.799015 2.491503 1.548704 2.536876 0.000000 7.105478 8.867157 3.021377 3.646263 4.418767 3.583612 2.449967 1.543518 2.571235 2.539717 0.000000 5.362329 5.277776 4.447247 3.257212 1.272780 4.977121 1.382428 2.544969 3.122793 3.109806 3.787531 0.000000 7.956966 7.969068 2.418999 1.388115 3.939274 1.256987 3.094242 2.608970 1.525054 3.924622 3.037384 3.728398 0.000000 4.108086 4.106295 5.895440 3.973778 2.425401 6.030962 2.454066 3.877446 4.511617 4.487295 4.859598 1.513176 4.811240 0.000000 4.628729 2.788298 6.717607 4.573145 2.848506 6.752779 3.692774 5.009206 5.333164 5.549723 6.123786 2.497532 5.543704 1.416908 0.000000 2.788492 4.628164 6.683799 4.675455 3.689343 6.667566 2.932688 4.399540 5.333741 5.052457 5.001823 2.575931 5.529846 1.418724 2.457767 0.000000 1.821543 4.079858 8.043605 5.722230 4.834443 7.837160 4.322193 5.797180 6.662087 6.442352 6.342637 3.844729 6.729798 2.431522 2.807298 1.407132 0.000000 4.085585 1.818729 8.068154 5.637368 4.240108 7.904678 4.856935 6.260294 6.658707 6.829250 7.239422 3.792120 6.737583 2.429860 1.403896 2.809451 2.405234 0.000000 2.784408 2.780128 8.689113 6.170935 5.096419 8.421747 5.150265 6.630398 7.268381 7.249375 7.371173 4.358872 7.290764 2.847128 2.466998 2.468636 1.408093 1.410601 0.000000 7.979898 7.281300 2.101815 2.686005 2.339585 3.180377 2.705949 2.184494 1.106474 2.757249 3.501124 2.776688 2.160225 4.183041 4.772291 5.241274 6.514643 6.149037 6.937167 0.000000 7.620918 7.713711 3.235975 4.701355 2.433029 5.235147 2.735750 2.196844 2.799065 1.101701 3.503222 2.828298 4.247112 4.218716 5.072154 5.012889 6.346564 6.390923 6.974679 2.562525 0.000000 8.587822 9.290865 2.435525 5.013042 3.975634 4.778288 3.438595 2.177497 2.722664 1.101382 2.803593 4.116168 4.137175 5.542012 6.562543 6.125601 7.522683 7.873004 8.329567 3.076238 1.790614 0.000000 7.129798 8.491840 3.856176 5.231504 3.668670 5.636142 2.762578 2.182639 3.507910 1.104469 2.745252 3.440431 4.765234 4.589776 5.765999 4.885105 6.232888 6.929095 7.167683 3.776473 1.794825 1.800815 0.000000 6.895459 8.772497 3.492205 3.159943 4.810356 3.153725 2.704042 2.214685 2.870583 3.521069 1.107601 4.035575 2.743459 4.909006 6.134848 4.956579 6.202218 7.156681 7.222100 3.837030 4.376544 3.830845 3.764844 0.000000 6.689829 9.054916 3.981330 4.518360 4.822340 4.667020 2.739319 2.189159 3.538462 2.756084 1.104411 4.065667 4.084610 4.961111 6.323414 4.846743 6.144080 7.339114 7.301092 4.347073 3.760741 3.129094 2.498889 1.795234 0.000000 8.197419 9.823958 2.641148 4.227209 5.095952 3.528857 3.408063 2.173015 2.762856 2.793894 1.101972 4.664896 3.292888 5.857214 7.070879 6.082179 7.434899 8.243848 8.440111 3.781175 3.813679 2.606357 3.109279 1.788862 1.786092 0.000000 4.891287 6.545423 4.422413 2.946460 3.216810 4.389491 1.021497 2.145747 3.179561 3.300481 2.488053 2.064960 3.354802 2.569803 3.890692 2.596044 3.914451 4.849929 4.899318 3.534947 3.698739 4.189786 3.379826 2.403181 2.622403 3.566922 0.000000 9.722646 9.850413 0.997104 3.681691 5.009654 2.089092 4.364267 3.121185 2.001247 3.741782 3.308322 5.118405 2.301143 6.490482 7.303164 7.223283 8.552003 8.614907 9.206177 2.764146 4.204922 3.303196 4.677719 3.525892 4.345394 2.796808 4.845624 0.000000 5.721576 2.950204 6.447311 4.535935 2.512153 6.607080 3.975430 5.084685 5.133852 5.533780 6.364252 2.658591 5.409980 2.167721 1.093334 3.439792 3.900306 2.191126 3.464123 4.387445 4.905134 6.461760 5.918065 6.437290 6.699738 7.208997 4.384813 7.051032 0.000000 2.900275 5.720746 6.442342 4.775363 4.042268 6.513449 2.691115 4.023747 5.193947 4.663291 4.354270 2.835213 5.446088 2.199415 3.458224 1.094051 2.167223 3.902271 3.447445 5.302731 4.838140 5.700942 4.335108 4.344848 4.020166 5.441305 2.166466 6.963450 4.353728 0.000000 7.347358 7.180589 4.374740 0.996828 4.615296 2.399369 3.790579 4.012095 3.307840 5.467392 4.316454 4.158048 1.960747 4.674717 5.167599 5.261171 6.165132 6.083670 6.559588 3.593568 5.689883 5.904741 6.155535 3.631934 5.186514 4.837832 3.664636 4.181481 5.159678 5.380410 0.000000 2.925536 2.919990 9.769356 7.137096 6.163303 9.406915 6.220785 7.705073 8.342391 8.324569 8.392182 5.451259 8.305099 3.939674 3.457496 3.459154 2.186365 2.188802 1.092547 8.011259 8.049107 9.408782 8.204418 8.199601 8.283962 9.471702 5.914901 10.267233 4.370828 4.346898 7.447039 0.000000 C12H13Cl2NO4 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 0 293.03869999999984 AuxInfo=1/0/N:10,11,15,16,19,14,18,17,9,12,13,8,2,1,7,3,5,4,6/E:(1,2)(3,4)(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,17.1,19.1/rA:32ClClOOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s8;s8;s8;s5s7;s4s6s9;s12;s14;s14;s1s16;s2s15;s17s18;s9;s10;s10;s10;s11;s11;s11;s7;s3;s15;s16;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4664585 0.1468706 0.1300609 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= 11026 NPrTT= 55051 LenC2= 9365 LenP2D= 29697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1739.22971496449 -1738.55314815818 0.676566806312 -1739.24695352554 -0.693805367360 -1739.62305587202 -0.376102346479 -1739.64315626469 -0.020100392670 -1739.67552263652 -0.032366371831 -1739.67854577582 -0.003023139299 -1739.67899372255 -0.000447946738 -1739.67908390376 -0.000090181208 -1739.67909398898 -0.000010085219 -1739.67909820611 -0.000004217125 -1739.67923344017 -0.000135234064 -1739.67923303063 0.000000409536 -1739.67923362534 -0.000000594706 -1739.67923387357 -0.000000248232 -1739.67923395422 -0.000000080651 -1739.67923395690 -0.000000002677 -1739.67923395701 -0.000000000113 -1739.67923395703 -0.000000000021 -1739.67923395705 -0.000000000018 -1739.67923396 20 1.733298851002e+03 -7.421321554620e+03 2.288444593694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604096. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.22D-14 1.01D-09 XBig12= 3.62D+02 8.47D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.22D-14 1.01D-09 XBig12= 1.25D+02 3.81D+00. 96 vectors produced by pass 2 Test12= 1.22D-14 1.01D-09 XBig12= 7.67D-01 2.08D-01. 96 vectors produced by pass 3 Test12= 1.22D-14 1.01D-09 XBig12= 9.33D-04 2.60D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.01D-09 XBig12= 1.59D-07 5.69D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.01D-09 XBig12= 2.50D-11 6.48D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.01D-09 XBig12= 6.00D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.556 -8.185 176.717 13.055 7.823 116.458 372.714 -12.970 353.744 26.522 39.832 196.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2307.200S 2017-10-10T00:00:09.000+02:00 -100.72388 -100.71940 -18.84205 -18.79790 -18.77114 -18.75016 -14.04555 -10.06342 -10.02146 -9.99596 -9.99316 -9.98013 -9.97968 -9.95538 -9.95054 -9.94878 -9.93981 -9.90956 -9.88596 -9.20286 -9.19837 -7.02875 -7.02430 -7.01482 -7.01446 -7.01037 -7.00989 -1.04952 -0.97225 -0.96388 -0.94108 -0.86775 -0.84446 -0.80777 -0.77580 -0.74332 -0.71053 -0.69023 -0.67871 -0.64082 -0.61630 -0.58330 -0.56936 -0.55586 -0.53071 -0.50319 -0.49766 -0.47422 -0.46492 -0.45530 -0.45110 -0.42709 -0.42284 -0.41848 -0.41040 -0.39371 -0.39196 -0.38137 -0.37617 -0.36915 -0.36467 -0.35266 -0.35047 -0.34935 -0.33965 -0.33030 -0.32960 -0.31945 -0.30723 -0.29890 -0.29171 -0.29086 -0.28301 -0.26702 -0.25240 -0.25099 -0.24131 -0.22825 -0.21516 -0.09811 -0.08034 -0.07205 -0.05073 -0.01867 -0.00786 0.01015 0.03984 0.04382 0.07100 0.09017 0.09793 0.10525 0.11011 0.11459 0.12087 0.12644 0.12986 0.13729 0.14594 0.15568 0.16057 0.16815 0.17673 0.18329 0.18586 0.19392 0.20496 0.21213 0.22884 0.23191 0.24697 0.24932 0.25852 0.25996 0.26503 0.27680 0.28411 0.29239 0.30524 0.31646 0.31845 0.32729 0.33200 0.33434 0.33950 0.34276 0.34866 0.36146 0.36452 0.37930 0.38127 0.38921 0.39175 0.40408 0.41373 0.41931 0.42566 0.43920 0.45104 0.46551 0.47567 0.48242 0.49406 0.50188 0.51851 0.52895 0.54294 0.54882 0.57393 0.57958 0.58271 0.59217 0.60710 0.62396 0.62846 0.63992 0.66133 0.66799 0.68591 0.68735 0.70237 0.72750 0.74097 0.75841 0.76511 0.77082 0.79739 0.81404 0.81772 0.83133 0.84236 0.85369 0.86406 0.88301 0.88648 0.91428 0.93379 0.94088 0.94676 0.97314 0.99115 1.00029 1.02095 1.04483 1.06141 1.07977 1.09978 1.11553 1.12075 1.13122 1.14829 1.18021 1.19169 1.21806 1.23633 1.24296 1.27088 1.28444 1.31779 1.39962 1.49554 1.60845 1.67167 1.71229 1.74347 5.85230 5.86325 5.88092 5.88883 5.89472 5.90078 8.76361 8.83427 22.24331 22.36683 22.47824 22.48652 22.53951 22.58660 22.59811 22.62452 22.64024 22.64396 22.66119 22.74977 31.51436 41.43486 41.49446 41.53291 41.56569 217.65978 217.74434 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 Cl Cl O O O O N 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 -0.046792 -0.037016 -0.462000 -0.395091 -0.276641 -0.249194 -0.431277 0.319465 -0.166096 -0.707334 -0.779787 0.195528 0.121053 0.306625 -0.335217 -0.359756 -0.080332 -0.073115 -0.221087 0.315590 0.265678 0.258465 0.207725 0.217844 0.229816 0.259341 0.316658 0.366476 0.302967 0.260424 0.390432 0.286649 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 Cl Cl O O O O N C C C C C C C C C C C C -0.046792 -0.037016 -0.095524 -0.004659 -0.276641 -0.249194 -0.114619 0.319465 0.149494 0.024534 -0.072786 0.195528 0.121053 0.306625 -0.032250 -0.099332 -0.080332 -0.073115 0.065561 0.00000 6.18944129e-02 1.15221239e+00 1.09012453e+00 2.25556371e+02 -8.18450450e+00 1.76716603e+02 1.30554879e+01 7.82295833e+00 1.16458014e+02 -9.9945 -4.3847 -0.0001 0.0012 0.0022 5.3087 13.7767 25.7039 32.4762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1524 25.6855 32.4413 62.7106 66.2320 107.6999 119.4033 149.6413 166.7200 181.0023 196.9134 203.0797 209.9178 222.3416 244.1124 262.3756 282.2615 308.0719 331.4654 341.9056 378.7365 384.6218 396.6138 408.4355 423.0788 441.7789 474.9308 506.6731 518.8563 541.1097 571.0568 575.6748 635.2262 663.2618 666.4484 717.9572 736.9404 755.1561 798.8648 865.8931 871.4966 878.8853 888.9934 914.1672 924.6749 938.1343 974.4346 982.0818 1011.6322 1018.4975 1083.3078 1093.7292 1105.6342 1135.8950 1156.7659 1196.7735 1212.5154 1242.1490 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