Gaussian 09 GINC-KIMIK2031 CBGUSER 000023581 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,10,11,14,12,8,9,5,6,7,4,13,2,3,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29OOO1C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s5;s6;s1;s2s3s7;s12;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s2;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22530.inp" -scrdir="/scratch/" chk=000023581.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023581 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 4 12 13 27 13 5 6 8 10 9 11 8 9 13 16 17 18 19 20 21 22 23 14 24 25 15 26 28 29 1.3642 1.4254 1.3613 0.9811 1.2353 1.3948 1.3949 1.3948 1.4933 1.3949 1.4932 1.3949 1.3949 1.4543 1.0869 1.0876 1.0951 1.0943 1.0956 1.0944 1.095 1.0957 1.4926 1.0961 1.096 1.3376 1.0868 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 1 1 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 14 14 24 2 2 3 12 12 15 14 14 28 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 27 5 6 6 8 10 10 9 11 11 9 13 13 7 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 3 7 7 15 26 26 28 29 29 116.9635 111.8376 120.0032 120.0031 119.9937 120.01 120.7771 119.2129 120.0002 120.7761 119.2237 119.9993 120.0469 119.9538 119.9963 118.4384 121.5651 120.0005 119.6979 120.3015 111.2682 110.263 111.4089 109.1374 106.5539 108.0781 110.2824 111.263 111.3681 109.1479 108.0548 106.5939 108.752 109.9046 110.0685 111.2394 108.7835 108.0805 122.1022 112.4732 125.4246 123.9603 117.3597 118.6793 120.4216 121.564 118.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 4 27 27 1 1 6 6 1 1 5 5 4 4 10 10 4 4 4 8 8 8 4 4 11 11 4 4 4 9 9 9 9 9 13 13 8 8 13 13 8 8 9 9 1 1 24 24 25 25 12 12 26 26 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 14 14 14 14 4 4 12 12 12 13 13 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 6 14 24 25 3 7 8 10 8 10 9 11 9 11 7 16 7 16 18 19 20 18 19 20 7 17 7 17 21 22 23 21 22 23 5 16 5 16 6 17 6 17 2 3 2 3 15 26 15 26 15 26 28 29 28 29 -90.005 90.004 177.6571 -60.3506 58.5759 -0.0282 -179.964 -179.9922 0.0007 -0.0012 179.9917 179.9916 0.0256 0.0006 -179.9654 0.0012 -179.8406 -179.9918 0.1664 -40.1351 81.1102 -158.8868 139.8579 -98.8968 21.1062 0.0 179.8704 179.9665 -0.1631 -80.7712 40.497 159.2688 99.2626 -139.4692 -20.6975 -0.0006 179.8361 179.9654 -0.1979 0.0 -179.8696 -179.966 0.1643 -0.0716 179.9952 179.8944 -0.0388 120.1369 -60.1665 -1.0406 178.656 -119.9803 59.7164 179.8511 -0.1984 0.1582 -179.8913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6380 LenP2D= 21391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.00D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00106 0.00202 0.00273 0.01363 0.01611 0.01668 0.01774 0.01820 0.01924 0.02089 0.02154 0.02167 0.02173 0.02203 0.02370 0.02683 0.02939 0.03641 0.05701 0.06204 0.06800 0.07008 0.07222 0.07264 0.07333 0.11137 0.13169 0.13879 0.15655 0.15880 0.15911 0.15973 0.15996 0.16000 0.16017 0.16078 0.16151 0.16299 0.16627 0.17922 0.21009 0.22329 0.23135 0.23495 0.23828 0.24752 0.24983 0.25023 0.25937 0.27520 0.28568 0.30649 0.33136 0.33316 0.33816 0.34070 0.34155 0.34192 0.34230 0.34280 0.34362 0.34604 0.34654 0.35101 0.35204 0.35392 0.35464 0.35927 0.38513 0.42744 0.43062 0.45250 0.46365 0.46616 0.47066 0.50463 0.51676 0.52735 0.58638 0.86396 RFO step: Lambda=-4.43330794D-08. 1 2 3 0.00210258 0.00000275 0.00000000 0.00000180 0.00000001 0.00000001 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 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 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 2.68280 2.82144 2.66047 1.87945 2.37441 2.69238 2.69131 2.66613 2.86465 2.66731 2.86683 2.67978 2.67740 2.80319 2.06709 2.07053 2.08753 2.08978 2.08418 2.09320 2.08523 2.08470 2.84350 2.09266 2.09944 2.56130 2.07578 2.06980 2.07349 2.01078 1.89042 2.04937 2.09487 2.13675 2.06140 2.09961 2.12208 2.05533 2.11398 2.11362 2.09454 2.12800 2.06057 2.10584 2.09804 2.07931 2.11224 2.10239 2.06852 1.93576 1.94823 1.93560 1.85779 1.89619 1.88754 1.94797 1.93367 1.93331 1.87947 1.86965 1.89740 1.87543 1.92609 1.88782 1.94168 1.93784 1.89442 2.11273 1.96851 2.20195 2.16459 2.01403 2.10440 2.12043 2.12521 2.03754 -1.81556 1.39537 2.97886 -1.18445 0.88554 0.00171 -3.14048 -3.09192 0.03562 -0.02145 3.10608 3.08846 -0.02900 0.01979 -3.09766 0.00487 -3.13827 -3.12247 0.01757 -1.02836 1.04017 -3.13696 2.09868 -2.11597 -0.00992 -0.00160 -3.13364 3.11586 -0.01618 -1.57864 0.51569 2.62287 1.58790 -2.60096 -0.49378 0.01253 -3.12753 3.14124 0.00118 -0.01425 3.11798 3.13974 -0.01122 0.00459 -3.13764 3.13354 -0.00869 2.26152 -0.89928 0.15143 -3.00937 -1.96045 1.16193 3.10119 -0.03758 -0.02025 3.12416 -0.00009 0.00006 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00010 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00017 0.00001 -0.00008 0.00009 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00004 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00007 -0.00001 0.00000 0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00039 -0.00039 -0.00212 -0.00217 -0.00215 -0.00004 0.00005 0.00019 0.00019 0.00019 0.00018 -0.00019 -0.00021 -0.00018 -0.00021 -0.00005 -0.00002 -0.00005 -0.00002 -0.00108 -0.00103 -0.00097 -0.00108 -0.00103 -0.00098 0.00003 0.00006 0.00006 0.00009 0.00042 0.00036 0.00040 0.00039 0.00033 0.00037 -0.00009 -0.00011 -0.00003 -0.00006 0.00010 0.00007 0.00004 0.00001 -0.00011 -0.00001 -0.00005 0.00004 -0.00076 -0.00060 -0.00067 -0.00052 -0.00075 -0.00059 0.00019 0.00004 0.00003 -0.00012 -0.00017 0.00015 -0.00004 -0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00019 0.00006 -0.00007 0.00014 -0.00008 0.00005 -0.00003 -0.00002 0.00003 0.00003 -0.00007 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00010 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00004 -0.00008 -0.00004 -0.00010 0.00007 0.00006 0.00008 -0.00006 0.00007 0.00000 0.00007 -0.00006 -0.00001 0.00001 0.00003 -0.00004 -0.00042 -0.00013 -0.00026 -0.00025 -0.00024 0.00004 -0.00008 0.00020 0.00022 -0.00009 -0.00006 -0.00022 -0.00006 0.00008 0.00024 0.00002 0.00002 0.00000 -0.00001 0.00163 0.00169 0.00158 0.00166 0.00172 0.00160 -0.00001 -0.00002 -0.00017 -0.00018 0.00005 0.00012 0.00006 0.00021 0.00028 0.00022 0.00004 0.00005 0.00003 0.00004 -0.00005 -0.00004 -0.00004 -0.00002 -0.00003 -0.00016 -0.00005 -0.00017 -0.00016 -0.00019 -0.00009 -0.00013 -0.00029 -0.00033 -0.00008 0.00015 -0.00004 0.00018 -0.00025 0.00025 -0.00008 -0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00036 0.00007 -0.00015 0.00022 -0.00009 0.00007 -0.00006 -0.00001 0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00011 -0.00003 0.00002 -0.00004 -0.00009 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00008 -0.00012 -0.00010 0.00007 0.00009 0.00013 -0.00003 0.00006 -0.00003 0.00006 -0.00004 -0.00003 0.00000 0.00005 -0.00005 -0.00081 -0.00052 -0.00238 -0.00242 -0.00239 0.00000 -0.00002 0.00039 0.00040 0.00010 0.00012 -0.00041 -0.00027 -0.00010 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00056 0.00067 0.00061 0.00057 0.00068 0.00062 0.00002 0.00004 -0.00011 -0.00009 0.00047 0.00048 0.00045 0.00061 0.00061 0.00059 -0.00004 -0.00006 0.00000 -0.00002 0.00005 0.00003 0.00001 -0.00001 -0.00014 -0.00017 -0.00010 -0.00013 -0.00091 -0.00080 -0.00076 -0.00065 -0.00103 -0.00092 0.00010 0.00019 -0.00002 0.00006 2.68255 2.82169 2.66039 1.87944 2.37444 2.69240 2.69135 2.66610 2.86461 2.66729 2.86683 2.67979 2.67740 2.80316 2.06709 2.07053 2.08753 2.08978 2.08421 2.09319 2.08524 2.08471 2.84347 2.09261 2.09940 2.56129 2.07577 2.06980 2.07349 2.01115 1.89049 2.04922 2.09510 2.13666 2.06147 2.09956 2.12207 2.05537 2.11399 2.11357 2.09452 2.12800 2.06060 2.10584 2.09803 2.07932 2.11226 2.10241 2.06848 1.93578 1.94834 1.93558 1.85781 1.89616 1.88745 1.94798 1.93365 1.93333 1.87948 1.86965 1.89738 1.87536 1.92597 1.88772 1.94175 1.93793 1.89455 2.11270 1.96856 2.20192 2.16466 2.01399 2.10438 2.12043 2.12525 2.03749 -1.81637 1.39485 2.97648 -1.18686 0.88315 0.00172 -3.14050 -3.09153 0.03602 -0.02135 3.10620 3.08805 -0.02927 0.01969 -3.09763 0.00484 -3.13828 -3.12252 0.01755 -1.02781 1.04084 -3.13635 2.09925 -2.11529 -0.00930 -0.00158 -3.13360 3.11575 -0.01628 -1.57817 0.51616 2.62333 1.58851 -2.60035 -0.49319 0.01249 -3.12759 3.14124 0.00116 -0.01420 3.11801 3.13975 -0.01123 0.00445 -3.13781 3.13344 -0.00882 2.26061 -0.90008 0.15067 -3.01002 -1.96149 1.16101 3.10129 -0.03740 -0.02027 3.12423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.009042 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.727335e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 14 14 15 15 4 12 13 27 13 5 6 8 10 9 11 8 9 13 16 17 18 19 20 21 22 23 14 24 25 15 26 28 29 1.4197 1.493 1.4079 0.9946 1.2565 1.4247 1.4242 1.4109 1.5159 1.4115 1.5171 1.4181 1.4168 1.4834 1.0939 1.0957 1.1047 1.1059 1.1029 1.1077 1.1035 1.1032 1.5047 1.1074 1.111 1.3554 1.0985 1.0953 1.0972 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 1 1 5 4 4 8 4 4 9 8 8 9 5 5 7 6 6 7 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 14 14 24 2 2 3 12 12 15 14 14 28 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 27 5 6 6 8 10 10 9 11 11 9 13 13 7 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 3 7 7 15 26 26 28 29 29 115.2095 108.3129 117.4205 120.0273 122.4268 118.1097 120.299 121.5862 117.7619 121.1219 121.1015 120.0085 121.9255 118.0621 120.6557 120.2087 119.1356 121.0225 120.4579 118.5174 110.9107 111.6255 110.9019 106.4434 108.6439 108.148 111.6102 110.7913 110.7706 107.6859 107.1233 108.7129 107.4545 110.3567 108.1642 111.2502 111.0298 108.5425 121.0506 112.787 126.1623 124.0221 115.3954 120.5733 121.4917 121.7654 116.7427 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 4 27 27 1 1 6 6 1 1 5 5 4 4 10 10 4 4 4 8 8 8 4 4 11 11 4 4 4 9 9 9 9 9 13 13 8 8 13 13 8 8 9 9 1 1 24 24 25 25 12 12 26 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 14 14 14 4 4 12 12 12 13 13 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 15 15 15 5 6 14 24 25 3 7 8 10 8 10 9 11 9 11 7 16 7 16 18 19 20 18 19 20 7 17 7 17 21 22 23 21 22 23 5 16 5 16 6 17 6 17 2 3 2 3 15 26 15 26 15 26 28 29 28 -104.0241 79.9489 170.6759 -67.8638 50.7378 0.098 -179.9362 -177.1537 2.0409 -1.2291 177.9655 176.9556 -1.6614 1.1342 -177.4828 0.2792 -179.8095 -178.9045 1.0067 -58.9208 59.5976 -179.7345 120.2453 -121.2363 -0.5684 -0.0918 -179.5445 178.5255 -0.9273 -90.4492 29.5466 150.2795 90.9801 -149.0241 -28.2912 0.718 -179.1942 179.9797 0.0676 -0.8162 178.6469 179.8939 -0.643 0.2628 -179.7735 179.5383 -0.4979 129.5755 -51.5249 8.6762 -172.4243 -112.3257 66.5739 177.685 -2.1534 -1.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,10,11,14,12,8,9,5,6,7,4,13,2,3,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29OOO1C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s5;s6;s1;s2s3s7;s12;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s2;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257047 0.000000 6.403373 2.272999 0.000000 1.364163 4.928296 5.060783 0.000000 2.389457 4.068215 4.803590 1.394843 0.000000 2.389478 4.756232 4.266532 1.394869 2.415885 0.000000 4.153931 2.341316 2.392434 2.789769 2.415862 2.416006 0.000000 3.661477 2.673585 3.623797 2.416006 1.394780 2.789745 1.394869 0.000000 3.661516 3.635734 2.873915 2.416000 2.789604 1.394884 1.394872 2.415979 0.000000 2.842940 4.958273 6.106924 2.511429 1.493319 3.789956 3.776912 2.491688 4.282832 0.000000 2.842899 6.099661 5.212229 2.511372 3.789871 1.493243 3.777046 4.282899 2.491849 5.022406 0.000000 1.425364 7.008165 7.156254 2.378213 3.225879 3.225888 4.965583 4.461669 4.461715 3.440506 3.440677 0.000000 5.608254 1.361307 1.235318 4.244091 3.746976 3.746348 1.454323 2.468234 2.467080 4.959005 4.957976 6.382522 0.000000 2.372192 8.405981 8.578656 3.644056 4.466454 4.497608 6.365276 5.793732 5.817840 4.367733 4.433787 1.492578 7.803194 0.000000 3.440216 9.470539 9.418542 4.670753 5.651606 5.262355 7.336007 6.923907 6.610061 5.680363 4.841080 2.499457 8.756241 1.337552 0.000000 4.524909 2.338834 3.947488 3.390214 2.137940 3.876396 2.171270 1.086946 3.411286 2.663998 5.369621 5.257114 2.712531 6.535797 7.730617 0.000000 4.538409 4.022068 2.594181 3.399599 3.877203 2.152166 2.158577 3.403652 1.087612 5.370442 2.686766 5.271494 2.689008 6.590149 7.240406 4.316598 0.000000 2.603475 5.838405 6.854503 2.718461 2.148436 4.072366 4.497647 3.321841 4.796202 1.095145 5.106792 3.327677 5.753168 3.931231 5.258130 3.591291 5.863745 0.000000 3.112872 5.433944 6.595949 2.966043 2.135268 4.232904 4.308194 3.072524 4.774833 1.094291 5.382243 3.232598 5.461727 4.139661 5.420590 3.189655 5.841337 1.783977 0.000000 3.880949 4.661485 6.154629 3.399060 2.150534 4.548544 3.995823 2.613598 4.784949 1.095614 5.881840 4.535568 4.944363 5.425549 6.748995 2.347025 5.852240 1.755971 1.772546 0.000000 3.108270 6.592410 5.692766 2.963887 4.231636 2.135529 4.310652 4.775541 3.075552 5.379835 1.094404 3.227676 5.464087 4.210199 4.427827 5.840450 3.216336 5.526018 5.526833 6.315492 0.000000 2.607292 6.819945 6.079541 2.720094 4.073249 2.148220 4.496286 4.795892 3.320193 5.108659 1.095034 3.333641 5.750125 4.009542 4.358236 5.859432 3.610504 4.955724 5.532404 6.003013 1.784094 0.000000 3.882393 6.198201 4.944242 3.399549 4.548602 2.150010 3.994456 4.784350 2.611877 5.882491 1.095676 4.535601 4.940913 5.496937 5.819445 5.854696 2.367856 6.003670 6.317098 6.650091 1.772428 1.756388 0.000000 2.072900 7.080829 6.932944 2.672639 3.695875 3.054799 4.955141 4.729117 4.246999 4.223848 2.974178 1.096101 6.308919 2.148155 2.638368 5.613329 4.890467 4.272788 3.993538 5.299481 2.453822 3.069716 4.020439 0.000000 2.074854 6.738701 7.166916 2.662577 3.047642 3.678684 4.936892 4.234316 4.708980 2.979604 4.207601 1.096007 6.289678 2.117192 3.190585 4.864074 5.601952 3.078056 2.463938 4.027054 3.969264 4.269103 5.281365 1.774357 0.000000 2.731486 8.669679 9.064065 4.023681 4.618176 5.076730 6.754981 6.003876 6.363416 4.199059 5.184049 2.213598 8.194640 1.086831 2.089383 6.630142 7.220304 3.560813 4.009514 5.167209 5.117631 4.673838 6.241528 3.107286 2.548943 0.000000 7.218806 0.981142 2.386616 5.879791 5.049133 5.613277 3.208063 3.654404 4.400992 5.915110 6.891517 7.959021 1.951781 9.369609 10.415101 3.268576 4.609540 6.797450 6.369832 5.559239 7.374934 7.648971 6.887161 7.986905 7.685017 9.648100 0.000000 4.314869 10.452758 10.447516 5.612622 6.547166 6.253553 8.332966 7.863386 7.620716 6.432411 5.793404 3.481867 9.766645 2.105722 1.084459 8.634991 8.254985 5.887298 6.174659 7.463883 5.427411 5.197860 6.736696 3.719320 4.092204 2.408327 11.407575 0.000000 3.755871 9.485391 9.212881 4.811703 5.909402 5.140932 7.296724 7.068622 6.440033 6.167325 4.514869 2.756885 8.665983 2.117370 1.084349 7.944109 6.940723 5.887416 5.893401 7.259866 3.905492 4.160113 5.416042 2.437469 3.499294 3.068184 10.395398 1.859172 0.000000 1.3796912 0.2985051 0.2532483 -9.95760 -9.91507 -9.91423 -9.91367 -9.91316 -9.90484 -9.90374 -9.90352 -9.88984 -9.88786 -1.02708 -0.98969 -0.93720 -0.80136 -0.73871 -0.72554 -0.71032 -0.65128 -0.63415 -0.62341 -0.59365 -0.54100 -0.52803 -0.51745 -0.48515 -0.46625 -0.45243 -0.43613 -0.41644 -0.40654 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1.33002 1.37972 1.44189 1.59087 1.73145 1.77144 22.28051 22.38639 22.48476 22.57074 22.59064 22.60325 22.64362 22.65239 22.68889 22.70556 22.74612 22.82988 41.46979 41.55785 41.57337 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80533 -18.77963 -18.75234 -10.02656 -9.95820 -9.95760 -9.91507 -9.91423 -9.91367 -9.91316 -9.90484 -9.90374 -9.90352 -9.88984 -9.88786 -1.02708 -0.98969 -0.93720 -0.80136 -0.73871 -0.72554 -0.71032 -0.65128 -0.63415 -0.62341 -0.59365 -0.54100 -0.52803 -0.51745 -0.48515 -0.46625 -0.45243 -0.43613 -0.41644 -0.40654 -0.40475 -0.38868 -0.38262 -0.37792 -0.37291 -0.36717 -0.36371 -0.34765 -0.33662 -0.32937 -0.32286 -0.31359 -0.31008 -0.29242 -0.27229 -0.25031 -0.22876 -0.22446 -0.22163 -0.21962 -0.07798 -0.03953 -0.03462 0.01693 0.04573 0.06890 0.08965 0.09306 0.10393 0.10819 0.12078 0.12892 0.13650 0.13998 0.14837 0.15268 0.16419 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AuxInfo=1/0/N:15,10,11,14,12,8,9,5,6,7,4,13,2,3,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29OOO1C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s5;s6;s1;s2s3s7;s12;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s2;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408413 0.000000 6.509435 2.320701 0.000000 1.419678 5.030193 5.111151 0.000000 2.430707 4.190957 4.900191 1.424744 0.000000 2.463193 4.870251 4.311982 1.424180 2.496851 0.000000 4.223818 2.408361 2.445158 2.805432 2.457984 2.461899 0.000000 3.714131 2.780171 3.710576 2.431989 1.410853 2.853594 1.418081 0.000000 3.732629 3.709085 2.900932 2.427604 2.846105 1.411480 1.416817 2.455199 0.000000 2.844110 5.141279 6.252264 2.550912 1.515909 3.876134 3.857244 2.555178 4.361565 0.000000 2.919770 6.237371 5.279798 2.561869 3.884310 1.517059 3.856469 4.370229 2.550675 5.109046 0.000000 1.493042 7.253313 7.268515 2.459734 3.406701 3.229111 5.081458 4.632293 4.504061 3.670712 3.350805 0.000000 5.706697 1.407860 1.256483 4.288212 3.827734 3.797460 1.483384 2.536961 2.487002 5.091965 5.035384 6.526574 0.000000 2.416832 8.596326 8.709806 3.721133 4.543777 4.579631 6.465475 5.884444 5.910684 4.409465 4.508623 1.504718 7.933179 0.000000 3.560660 9.765899 9.676881 4.840963 5.808346 5.461754 7.552142 7.107925 6.831676 5.761555 5.046042 2.526548 9.003328 1.355380 0.000000 4.603228 2.409115 4.007787 3.432044 2.177161 3.947251 2.172084 1.093858 3.440058 2.776944 5.463821 5.491704 2.751886 6.663117 7.938278 0.000000 4.636687 4.045426 2.560885 3.432056 3.941319 2.181896 2.165680 3.437529 1.095678 5.456778 2.773339 5.310200 2.660406 6.713748 7.509098 4.328301 0.000000 2.793900 5.856328 6.880499 2.859903 2.171093 4.205457 4.492061 3.282788 4.848691 1.104673 5.275439 3.822943 5.758166 4.276840 5.605155 3.547288 5.921696 0.000000 2.840272 5.871316 6.908920 2.876049 2.180951 4.238952 4.515839 3.297159 4.883373 1.105867 5.325710 3.210331 5.781786 3.825419 5.160379 3.554006 5.964511 1.770550 0.000000 3.933789 4.812086 6.298585 3.466554 2.169638 4.665093 4.068926 2.653939 4.877918 1.102900 6.012624 4.723091 5.066718 5.453377 6.807168 2.415084 5.948670 1.793228 1.788606 0.000000 3.338401 6.712863 5.685414 3.106143 4.409472 2.183153 4.381147 4.904706 3.099690 5.582834 1.107671 3.272811 5.503189 4.452533 4.817077 5.981586 3.220303 5.870974 5.605964 6.495656 0.000000 2.552541 6.984250 6.208662 2.712478 4.109041 2.169679 4.589211 4.859593 3.408969 5.103727 1.103455 3.048345 5.866016 3.910354 4.364488 5.934196 3.757425 5.057371 5.284224 6.098056 1.785272 0.000000 3.917206 6.342895 5.046504 3.424532 4.622878 2.169209 4.090515 4.867750 2.699070 5.940537 1.103177 4.448545 5.038929 5.555475 6.017224 5.936334 2.515388 6.077523 6.276381 6.772864 1.778621 1.793238 0.000000 2.146109 7.453837 7.131999 2.808518 3.983675 3.071978 5.178372 5.025668 4.349752 4.553158 2.781216 1.107389 6.559953 2.167571 2.670969 5.980509 4.970135 4.767258 4.174667 5.584630 2.420191 2.583752 3.847414 0.000000 2.120762 6.905299 7.132514 2.649790 3.215266 3.531893 4.933334 4.356117 4.589807 3.348497 3.968560 1.110975 6.315085 2.167542 3.210485 5.093954 5.453771 3.773770 2.671890 4.279603 3.787772 3.912851 5.062360 1.800848 0.000000 2.669949 8.697479 9.068130 3.984759 4.528667 5.074948 6.712612 5.928316 6.347443 4.046412 5.227045 2.210991 8.182014 1.098454 2.134996 6.580874 7.246141 3.750314 3.440551 5.025201 5.324541 4.600507 6.261061 3.119496 2.622969 0.000000 7.364291 0.994560 2.372135 5.971437 5.180823 5.695766 3.257437 3.770131 4.437986 6.126820 6.988469 8.191618 1.962428 9.557226 10.705774 3.374504 4.578791 6.833229 6.849716 5.753817 7.439415 7.787336 6.987737 8.337704 7.839525 9.682155 0.000000 4.437948 10.722446 10.713259 5.785096 6.671964 6.480230 8.541694 8.017197 7.860436 6.450340 6.061592 3.524937 10.006485 2.141890 1.095292 8.799245 8.556716 6.180441 5.815658 7.463114 5.874603 5.300595 7.001215 3.763405 4.136519 2.486352 11.676922 0.000000 3.928282 9.897905 9.569635 5.050578 6.167075 5.399988 7.616272 7.363804 6.744799 6.357165 4.745455 2.792958 9.019113 2.146354 1.097245 8.268581 7.289437 6.303874 5.794087 7.417469 4.329200 4.143734 5.649519 2.477549 3.495907 3.120536 10.798004 1.866868 0.000000 1.3432991 0.2849521 0.2419815 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6345 LenP2D= 21189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.112866452441 -690.138105249298 -0.025238796857 -690.313796733801 -0.175691484503 -689.675897949641 0.637898784160 -690.373551225327 -0.697653275686 -690.432738745340 -0.059187520013 -690.433820109624 -0.001081364285 -690.433900792713 -0.000080683089 -690.433913545920 -0.000012753206 -690.433915398495 -0.000001852575 -690.433864330355 0.000051068140 -690.433864595107 -0.000000264753 -690.433864516114 0.000000078993 -690.433864708492 -0.000000192378 -690.433864719929 -0.000000011437 -690.433864720656 -0.000000000727 -690.433864720706 -0.000000000049 -690.433864720695 0.000000000010 -690.433864721 18 6.881773406525e+02 -3.529679067347e+03 1.192251302162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02778872e-01 -6.63049455e-01 -4.76194804e-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 8 8 8 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 -0.017079290 -0.002322069 0.034297356 0.006069176 -0.031583598 -0.001280187 0.019880167 0.029249561 -0.002571969 0.019994117 -0.000080099 -0.007442035 0.003786949 -0.018820786 0.001393596 0.002644332 0.020451672 0.002029996 0.003575240 -0.004860956 -0.001810916 -0.004844790 -0.008285865 0.001471893 0.000287129 0.006376284 0.000961574 -0.002595879 -0.007023736 0.005459477 -0.003129456 0.006738607 0.005743013 -0.014505379 -0.001268623 -0.016458245 -0.009056187 0.004734869 0.001452561 0.004288196 -0.004565678 0.002774836 -0.008710425 0.006190022 -0.002179086 0.005145575 -0.001040501 -0.000297214 0.004180733 0.003141105 -0.000144690 -0.007077919 0.000597436 0.001105951 -0.005688407 -0.005005385 -0.005239582 0.004355163 -0.003442546 -0.001452214 -0.006186793 0.004449064 -0.004879252 -0.007098382 -0.001420618 0.000943292 0.003914157 0.003914680 -0.001363823 -0.000909175 0.006954307 -0.005788555 0.004963725 -0.007640375 -0.007103886 0.002003825 -0.007145985 0.004929099 0.009630982 0.003168708 -0.001270897 -0.007953700 0.000734666 0.000433651 0.000116317 0.007805839 -0.003713745 0.034297356 0.009006818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.448703438113 -690.448755785020 -0.000052346906 -690.448754515090 0.000001269929 -690.448755576221 -0.000001061131 -690.448755771764 -0.000000195543 -690.448755746131 0.000000025633 -690.448755887609 -0.000000141478 -690.448755900047 -0.000000012438 -690.448755901326 -0.000000001280 -690.448755901342 -0.000000000016 -690.448755901366 -0.000000000024 -690.448755901 11 6.870710743949e+02 -3.491591558777e+03 1.173917007658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13234 0.85939 0.94070 0.92096 0.97198 1.36251 1.08954 0.19656 0.46367 0.34389 1.13236 0.85938 0.95227 0.89414 1.03684 1.13969 1.26815 0.26165 0.38066 0.51925 1.13253 0.85916 0.97489 0.85831 1.23153 1.11486 1.02814 0.38037 0.29430 0.38230 1.17445 0.81377 0.76606 0.39714 0.76205 0.95264 0.81004 0.03205 0.05686 0.19722 1.17439 0.81390 0.75519 0.39713 0.91832 0.89902 0.76621 -0.17803 -0.14175 0.21780 1.17439 0.81392 0.75482 0.39409 0.91669 0.89892 0.76974 -0.14858 -0.14204 0.22117 1.17431 0.81397 0.75395 0.42196 0.87856 0.93396 0.81088 -0.06497 -0.23501 0.23237 1.17438 0.81392 0.75027 0.59838 0.92283 0.93828 0.75223 0.11974 0.22553 0.22987 1.17438 0.81392 0.74973 0.60259 0.91970 0.94246 0.75114 0.13446 0.22176 0.22373 1.17418 0.81431 0.72282 0.72898 0.92747 0.87532 0.92996 0.21962 0.17170 0.23448 1.17418 0.81433 0.72123 0.73818 0.92748 0.88351 0.92545 0.23684 0.18038 0.22148 1.17443 0.81412 0.74723 0.66618 0.84003 0.96324 0.78194 0.07376 0.17665 0.10092 1.17464 0.81383 0.80544 0.24823 0.91532 0.79628 0.72712 0.14757 0.09785 0.18139 1.17449 0.81417 0.76601 0.43624 0.89276 0.90601 0.77675 -0.03136 0.11155 0.19779 1.17447 0.81430 0.75865 0.57700 0.93677 0.89760 0.76838 0.16692 0.18832 0.27028 0.51210 0.20747 0.51061 0.21353 0.50610 0.24388 0.50919 0.26420 0.51139 0.26510 0.50798 0.26553 0.50658 0.23606 0.50982 0.25436 0.51551 0.26598 0.51181 0.27741 0.51256 0.25254 0.47290 0.14440 0.51231 0.26482 0.51229 0.26921 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 O O O 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 -0.281529 -0.444396 -0.256399 0.037716 0.377813 0.346882 0.280020 -0.525427 -0.533871 -0.798861 -0.823056 -0.338492 0.092318 -0.044404 -0.552697 0.280422 0.275860 0.250025 0.226617 0.223515 0.226496 0.257363 0.235817 0.218511 0.210777 0.234901 0.382702 0.222875 0.218502 0.00000 -1.02234952e+00 -4.53830508e-01 -4.78253115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5986 -1.1535 -1.2156 3.0920 -83.1269 -83.8119 -91.7460 -9.0209 3.5198 -0.3349 3.1014 2.4164 -5.5177 -9.0209 3.5198 -0.3349 9.0336 3.8132 4.3024 -12.3919 -43.9903 -8.3233 13.5224 2.4034 4.2333 10.6429 -3834.5243 -1015.8421 -184.4446 -250.9308 -49.5740 10.3419 13.9166 -29.0166 13.1984 -956.4663 -815.8077 -206.4880 -2.0471 3.5883 5.3239 0 -690.4487559 6.442E-9 2.517E-5 2.3058004,1.7965046,-4.1023051,-6.7068259,2.6168838,-0.2489686 C01 [X(C12H14O3)] -1.0223495 -0.4538305 -0.4782531 @ 0.000135888 -0.000044236 0.000013557 0.000007113 0.000025945 -0.000003375 0.000013971 0.000018777 -0.000004474 -0.000118383 0.000014034 0.000018820 0.000027269 -0.000011647 0.000011881 0.000024810 -0.000003691 -0.000012943 0.000027768 0.000018811 -0.000002744 -0.000015474 -0.000009258 -0.000001964 -0.000019853 0.000009737 0.000010549 -0.000007075 0.000031019 0.000002688 0.000006049 -0.000001986 -0.000004055 -0.000065161 0.000022908 -0.000065083 -0.000035528 -0.000039428 0.000006275 -0.000005885 0.000008278 0.000003247 0.000011140 -0.000013974 0.000008624 0.000000480 0.000004632 -0.000003808 0.000003592 -0.000002213 0.000000817 -0.000000029 -0.000001408 -0.000009208 0.000003708 -0.000012587 -0.000004795 0.000003812 -0.000003182 -0.000006611 -0.000001396 0.000002561 0.000009477 -0.000003600 -0.000003813 0.000006484 -0.000002246 0.000001670 0.000001697 0.000003299 -0.000011727 0.000014110 0.000007017 0.000003930 0.000013428 0.000007960 -0.000000974 -0.000000672 -0.000001263 0.000001047 -0.000003066 -0.000000889 0.000000111 0.000000186 -0.000007093 -0.000003334 0.000000960 192.12659999999994 AuxInfo=1/0/N:15,10,11,14,12,8,9,5,6,7,4,13,2,3,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29OOO1C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s5;s6;s1;s2s3s7;s12;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s2;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000023581 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,10,11,14,12,8,9,5,6,7,4,13,2,3,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29OOO1C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s5;s6;s1;s2s3s7;s12;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s2;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23759.inp" -scrdir="/scratch/" chk=000023581-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023581 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000029 0.104338 0.026857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.457844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.1547035589 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:15,10,11,14,12,8,9,5,6,7,4,13,2,3,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29OOO1C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s5;s6;s1;s2s3s7;s12;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s2;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408413 0.000000 6.509435 2.320702 0.000000 1.419678 5.030193 5.111151 0.000000 2.430707 4.190957 4.900191 1.424745 0.000000 2.463192 4.870252 4.311983 1.424179 2.496851 0.000000 4.223818 2.408361 2.445159 2.805432 2.457984 2.461899 0.000000 3.714130 2.780170 3.710575 2.431989 1.410854 2.853593 1.418080 0.000000 3.732628 3.709086 2.900933 2.427603 2.846105 1.411480 1.416817 2.455198 0.000000 2.844109 5.141279 6.252264 2.550912 1.515909 3.876133 3.857244 2.555178 4.361564 0.000000 2.919770 6.237371 5.279799 2.561869 3.884309 1.517059 3.856469 4.370229 2.550674 5.109045 0.000000 1.493042 7.253313 7.268516 2.459734 3.406702 3.229110 5.081458 4.632293 4.504062 3.670713 3.350805 0.000000 5.706697 1.407861 1.256484 4.288211 3.827734 3.797460 1.483384 2.536960 2.487002 5.091964 5.035383 6.526574 0.000000 2.416833 8.596326 8.709807 3.721133 4.543777 4.579630 6.465475 5.884444 5.910683 4.409464 4.508622 1.504718 7.933179 0.000000 3.560661 9.765900 9.676881 4.840963 5.808347 5.461754 7.552143 7.107926 6.831676 5.761555 5.046042 2.526548 9.003328 1.355381 0.000000 4.603227 2.409115 4.007787 3.432045 2.177162 3.947250 2.172084 1.093858 3.440058 2.776944 5.463821 5.491705 2.751886 6.663117 7.938279 0.000000 4.636688 4.045426 2.560885 3.432057 3.941320 2.181897 2.165680 3.437529 1.095679 5.456779 2.773340 5.310201 2.660405 6.713749 7.509099 4.328302 0.000000 2.793899 5.856327 6.880499 2.859903 2.171092 4.205456 4.492061 3.282788 4.848690 1.104673 5.275438 3.822944 5.758165 4.276840 5.605155 3.547288 5.921696 0.000000 2.840272 5.871316 6.908921 2.876050 2.180952 4.238951 4.515840 3.297160 4.883373 1.105867 5.325710 3.210332 5.781786 3.825419 5.160380 3.554006 5.964512 1.770550 0.000000 3.933788 4.812085 6.298585 3.466555 2.169638 4.665092 4.068926 2.653939 4.877918 1.102900 6.012624 4.723092 5.066717 5.453377 6.807169 2.415084 5.948671 1.793227 1.788606 0.000000 3.338401 6.712864 5.685415 3.106143 4.409472 2.183153 4.381148 4.904706 3.099690 5.582834 1.107672 3.272810 5.503189 4.452533 4.817077 5.981586 3.220304 5.870974 5.605964 6.495656 0.000000 2.552542 6.984251 6.208663 2.712478 4.109041 2.169680 4.589211 4.859594 3.408969 5.103727 1.103455 3.048346 5.866016 3.910355 4.364488 5.934196 3.757426 5.057371 5.284224 6.098057 1.785272 0.000000 3.917206 6.342896 5.046504 3.424532 4.622878 2.169210 4.090515 4.867750 2.699070 5.940537 1.103178 4.448545 5.038929 5.555475 6.017224 5.936334 2.515388 6.077523 6.276381 6.772865 1.778622 1.793237 0.000000 2.146109 7.453837 7.131999 2.808518 3.983675 3.071978 5.178372 5.025668 4.349752 4.553158 2.781216 1.107389 6.559952 2.167571 2.670970 5.980509 4.970135 4.767258 4.174667 5.584630 2.420190 2.583751 3.847413 0.000000 2.120762 6.905299 7.132514 2.649790 3.215266 3.531892 4.933334 4.356117 4.589806 3.348497 3.968559 1.110975 6.315084 2.167542 3.210485 5.093954 5.453771 3.773770 2.671890 4.279603 3.787771 3.912851 5.062359 1.800848 0.000000 2.669949 8.697479 9.068130 3.984759 4.528667 5.074947 6.712612 5.928316 6.347443 4.046412 5.227044 2.210990 8.182013 1.098453 2.134996 6.580875 7.246142 3.750315 3.440552 5.025202 5.324541 4.600507 6.261061 3.119496 2.622969 0.000000 7.364290 0.994560 2.372135 5.971437 5.180823 5.695766 3.257437 3.770130 4.437986 6.126820 6.988469 8.191618 1.962428 9.557226 10.705775 3.374504 4.578791 6.833229 6.849716 5.753816 7.439415 7.787336 6.987737 8.337704 7.839524 9.682155 0.000000 4.437948 10.722446 10.713260 5.785096 6.671964 6.480229 8.541694 8.017197 7.860436 6.450340 6.061592 3.524936 10.006484 2.141890 1.095292 8.799245 8.556717 6.180442 5.815658 7.463114 5.874603 5.300595 7.001215 3.763405 4.136519 2.486352 11.676922 0.000000 3.928282 9.897905 9.569635 5.050578 6.167075 5.399987 7.616272 7.363805 6.744799 6.357165 4.745455 2.792957 9.019113 2.146355 1.097245 8.268581 7.289438 6.303875 5.794087 7.417469 4.329199 4.143734 5.649519 2.477549 3.495907 3.120536 10.798004 1.866869 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,10,11,14,12,8,9,5,6,7,4,13,2,3,1/E:(2,3)(6,7)(8,9)/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29OOO1C3C3C3C3C3C3CCCC3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s4;;s5s7;s6s7;s5;s6;s1;s2s3s7;s12;s14;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s2;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3432991 0.2849521 0.2419815 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= 7021 NPrTT= 35868 LenC2= 6345 LenP2D= 21189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.49D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.143444025057 -690.139639865941 0.003804159116 -690.320297991099 -0.180658125157 -689.705401697671 0.614896293428 -690.396682138761 -0.691280441091 -690.447281872138 -0.050599733376 -690.448562478002 -0.001280605864 -690.448697624423 -0.000135146421 -690.448712563040 -0.000014938617 -690.448716765254 -0.000004202214 -690.448762657356 -0.000045892102 -690.448762728864 -0.000000071507 -690.448762848635 -0.000000119771 -690.448762956558 -0.000000107923 -690.448762985032 -0.000000028474 -690.448762985500 -0.000000000468 -690.448762985571 -0.000000000071 -690.448762985578 -0.000000000007 -690.448762986 18 6.870710391799e+02 -3.491591495840e+03 1.173916990116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 4.29D+02 1.39D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.25D+02 2.15D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.77D-01 8.85D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.89D-04 1.84D-03. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 2.66D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.00D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.08D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.432 4.656 147.033 5.137 -2.799 73.138 369.509 2.668 296.153 17.854 -8.367 118.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.300S 2017-04-27T22:14:40.000+02:00 -18.80557 -18.78215 -18.75961 -10.03286 -9.96478 -9.96320 -9.92576 -9.92561 -9.92466 -9.92006 -9.91310 -9.91298 -9.90996 -9.89728 -9.89585 -1.00982 -0.95695 -0.92859 -0.79195 -0.73088 -0.72013 -0.70389 -0.64312 -0.62703 -0.62346 -0.58619 -0.53700 -0.52039 -0.51567 -0.47205 -0.46002 -0.44436 -0.43116 -0.40966 -0.40320 -0.39540 -0.38529 -0.38206 -0.37476 -0.37332 -0.36773 -0.36191 -0.34846 -0.33618 -0.33375 -0.32673 -0.31168 -0.31133 -0.29312 -0.27041 -0.24882 -0.23290 -0.22889 -0.22441 -0.21651 -0.08553 -0.04626 -0.04125 0.00336 0.04199 0.05497 0.08110 0.08834 0.09725 0.10088 0.11544 0.11954 0.12586 0.13795 0.14126 0.15012 0.15311 0.15752 0.16062 0.16669 0.17362 0.17683 0.18812 0.19958 0.21077 0.21791 0.22530 0.23689 0.24719 0.25311 0.25898 0.26709 0.27283 0.27694 0.28219 0.28879 0.30003 0.31534 0.32071 0.32584 0.33271 0.34911 0.35628 0.36425 0.36978 0.38312 0.38850 0.39447 0.40014 0.40081 0.41321 0.43242 0.43606 0.44203 0.45241 0.47000 0.47330 0.48740 0.49236 0.49650 0.52886 0.55288 0.56302 0.58545 0.58940 0.60498 0.63465 0.65308 0.65932 0.67285 0.69691 0.72089 0.74471 0.75674 0.79838 0.83001 0.83883 0.84999 0.87157 0.88345 0.89208 0.92151 0.93892 0.95098 0.97198 0.98551 1.01872 1.04323 1.05711 1.07834 1.08872 1.09233 1.10325 1.11734 1.14012 1.16585 1.16612 1.18084 1.19733 1.23266 1.29105 1.31594 1.32612 1.35615 1.42967 1.58392 1.72590 1.75056 22.27417 22.37823 22.47334 22.56253 22.58890 22.59109 22.63165 22.63688 22.67148 22.67546 22.73007 22.79762 41.46450 41.54863 41.56069 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 O O O 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 -0.281538 -0.444398 -0.256404 0.037715 0.377772 0.346900 0.280063 -0.525404 -0.533950 -0.798810 -0.823027 -0.338489 0.092327 -0.044413 -0.552710 0.280415 0.275873 0.250022 0.226611 0.223504 0.226484 0.257360 0.235815 0.218507 0.210777 0.234910 0.382700 0.222874 0.218516 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 O O O C C C C C C C C C C C C -0.281538 -0.061698 -0.256404 0.037715 0.377772 0.346900 0.280063 -0.244989 -0.258077 -0.098674 -0.103368 0.090795 0.092327 0.190496 -0.111321 0.00000 -1.01764104e+00 4.50724783e-01 4.91152933e-01 2.20431607e+02 4.65642492e+00 1.47032801e+02 5.13710547e+00 -2.79905568e+00 7.31380075e+01 -0.0005 -0.0004 0.0006 3.1742 6.2871 11.4062 26.9154 36.2037 51.7224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5200 36.0682 51.5167 60.9595 71.0668 101.5586 147.0740 156.1194 159.0687 168.1869 230.6101 240.2332 273.0858 289.2089 329.1188 389.2120 400.7221 422.0650 506.4518 513.3155 539.7444 542.8784 572.5744 599.7648 614.8544 621.2881 724.5836 742.2559 776.3310 887.9584 913.3716 917.5043 931.7444 944.1047 951.9560 960.4333 972.1821 989.8331 1010.4417 1038.3523 1049.8119 1050.7092 1056.1734 1121.7725 1143.1702 1178.2660 1212.1290 1245.1944 1270.5795 1280.7081 1336.2545 1350.0523 1379.3077 1397.1937 1401.3331 1420.0518 1427.6649 1439.5031 1459.3449 1469.9940 1474.8035 1482.7760 1491.2367 1589.5823 1612.0076 1641.1704 1664.2790 2951.7583 2976.9969 2985.0860 3022.4976 3060.7055 3063.7601 3092.4441 3094.8909 3098.0402 3122.0019 3145.1223 3165.2094 3202.6682 3531.0800 3.5812 3.1012 1.7399 5.0262 1.6312 2.7713 3.9803 2.0052 1.4824 3.5780 3.0604 3.2002 2.9540 4.1670 4.1643 5.2347 5.1107 2.7240 3.0271 3.6010 5.1419 2.5241 3.6918 1.9101 1.8445 2.3904 5.2284 3.9579 4.3385 3.6565 3.1837 1.3598 1.4783 2.0423 2.9403 1.4640 1.7176 1.6839 1.2327 1.8323 1.5738 1.5532 2.2790 2.0298 1.6040 2.5473 1.2757 1.4184 2.1083 1.2515 1.7593 2.4395 6.4035 1.2612 1.2824 2.8705 1.4742 1.6937 1.0516 1.0647 1.1323 1.2290 1.2156 8.3409 5.8689 8.6086 4.7729 1.0598 1.0404 1.0373 1.1017 1.0926 1.0964 1.0607 1.0999 1.1004 1.0946 1.0922 1.0923 1.1144 1.0641 0.0015 0.0024 0.0027 0.0110 0.0049 0.0168 0.0507 0.0288 0.0221 0.0596 0.0959 0.1088 0.1298 0.2054 0.2658 0.4672 0.4835 0.2859 0.4575 0.5590 0.8826 0.4383 0.7131 0.4048 0.4108 0.5436 1.6173 1.2848 1.5406 1.6986 1.5649 0.6744 0.7561 1.0725 1.5699 0.7957 0.9564 0.9720 0.7415 1.1640 1.0220 1.0103 1.4978 1.5049 1.2350 2.0836 1.1044 1.2958 2.0053 1.2094 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