Gaussian 09 GINC-KIMIK2070 CBGUSER 000142754 EM64L-G09RevD.01 17-Jul-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,10,13,5,4,9,11,12,6,3,8,7,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s7;s3;s6;s8s9;s1s8;s7;s10s13;s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12502.inp" -scrdir="/scratch/" chk=000142754.chk nprocshared=4 mem=3GB #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 000142754 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 12 29 3 6 7 4 9 5 16 17 6 18 19 10 8 13 11 12 11 20 14 21 22 15 23 14 24 25 26 27 28 1.4315 0.9725 1.3697 1.3698 1.3965 1.4999 1.3841 1.5532 1.0949 1.0948 1.4999 1.0949 1.0949 1.3841 1.4072 1.4073 1.4086 1.494 1.4049 1.0851 1.4049 1.085 1.0877 1.5308 1.0943 1.4088 1.0857 1.0871 1.096 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 3 3 6 2 2 4 3 3 3 5 5 16 4 4 4 6 6 18 2 2 5 2 2 8 7 7 11 3 3 11 6 6 14 8 8 9 1 1 1 8 8 15 7 7 14 10 10 13 12 12 12 26 26 27 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 29 6 7 7 4 9 9 5 16 17 16 17 17 6 18 19 18 19 19 5 10 10 8 13 13 11 12 12 11 20 20 14 21 21 9 22 22 8 15 23 15 23 23 14 24 24 13 25 25 26 27 28 27 28 28 107.5859 110.4936 124.7483 124.758 111.309 119.1382 129.5528 103.4439 111.1104 111.1302 110.7965 110.8063 109.4534 103.4496 110.7935 110.8031 111.1152 111.1258 109.4536 111.3038 119.1401 129.5561 116.1415 116.1309 127.7276 120.0107 121.256 118.7333 118.7617 120.9889 120.2491 118.7544 121.011 120.2346 121.1996 120.9807 117.814 109.9116 108.6771 105.0473 112.6639 110.6795 109.5643 120.0133 121.7871 118.1974 121.2032 119.4219 119.3747 111.0558 111.5434 110.4446 108.3613 106.688 108.5837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 29 29 29 6 6 7 7 3 3 7 7 3 3 6 6 2 2 2 9 9 9 2 2 4 4 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 2 2 5 5 2 2 13 13 2 2 8 8 7 7 12 12 7 7 7 11 11 11 3 3 20 20 6 6 21 21 1 1 1 8 8 8 23 23 23 7 7 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 12 12 12 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 8 15 23 4 9 4 9 5 10 5 10 8 13 8 13 5 16 17 5 16 17 11 20 11 20 6 18 19 6 18 19 6 18 19 2 10 2 10 2 10 14 21 14 21 11 12 11 12 14 24 14 24 9 22 9 22 1 15 23 1 15 23 8 22 8 22 13 25 13 25 26 27 28 26 27 28 26 27 28 10 25 10 25 178.7856 -57.5002 59.6874 0.0356 179.9828 -179.9553 -0.0081 0.0299 179.9923 -179.9792 -0.0168 -0.0044 179.9965 -179.994 0.0068 -0.0815 118.8395 -119.0237 179.9784 -61.1006 61.0361 0.0159 179.8192 179.9521 -0.2446 0.0909 -119.0542 119.2531 -119.0467 121.8082 0.1154 119.2566 0.1115 -121.5812 -0.0781 179.9645 118.8451 -61.1124 -119.0177 61.0249 0.0154 -179.9554 179.97 -0.0008 0.0087 179.9899 -179.9923 -0.0111 0.0039 179.4517 -179.9951 -0.5473 -0.0008 -179.1141 -179.9825 0.9042 -146.9186 91.7257 -31.3326 33.0628 -88.2928 148.6488 -0.0118 179.1287 -179.8166 -0.6761 -0.0053 -179.8773 179.9657 0.0938 -60.1556 178.8548 58.0024 61.8998 -59.0899 -179.9422 -174.4215 64.5889 -56.2635 -0.0045 179.8675 -179.4719 0.4001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 6601 LenP2D= 22704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00367 0.00536 0.00565 0.01501 0.01603 0.01640 0.01870 0.01988 0.02001 0.02004 0.02028 0.02054 0.02117 0.02125 0.02174 0.02199 0.02367 0.03926 0.04039 0.05238 0.05505 0.05637 0.05662 0.05951 0.06240 0.08037 0.08343 0.08343 0.08488 0.10665 0.15636 0.15945 0.15990 0.16000 0.16000 0.16006 0.16027 0.16104 0.16778 0.18785 0.20782 0.22158 0.22525 0.22788 0.23512 0.24688 0.24785 0.24970 0.25254 0.27269 0.29499 0.30900 0.32611 0.34115 0.34139 0.34219 0.34255 0.34257 0.34263 0.34298 0.34635 0.34995 0.35158 0.35313 0.35391 0.35442 0.36173 0.36889 0.41107 0.41899 0.42598 0.42786 0.43285 0.44449 0.45854 0.46299 0.47305 0.48730 0.49358 0.53234 RFO step: Lambda=-8.22430557D-08. 1 2 3 0.00089147 0.00000408 0.00000000 0.00000383 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.79157 1.87108 2.69400 2.69464 2.70336 2.88781 2.63596 2.98182 2.09025 2.09022 2.88866 2.09033 2.09014 2.63794 2.72976 2.71934 2.65456 2.87930 2.71388 2.07095 2.71533 2.07088 2.06685 2.92617 2.10216 2.65276 2.07075 2.07224 2.08653 2.08672 2.09360 1.89446 1.95653 2.16368 2.16296 1.90350 2.06760 2.31206 1.83064 1.94381 1.94531 1.94197 1.94246 1.86151 1.83209 1.94282 1.94306 1.94273 1.94370 1.86130 1.90200 2.07702 2.30417 2.03380 2.02138 2.22798 2.08032 2.09866 2.10387 2.07580 2.12382 2.08356 2.06779 2.12528 2.09012 2.14511 2.05095 2.08699 1.87803 1.92301 1.90036 1.95649 1.90295 1.90215 2.10059 2.10459 2.07796 2.13662 2.06969 2.07687 1.91372 1.94163 1.93866 1.88798 1.89716 1.88333 -3.03760 -0.89980 1.18540 -0.00270 3.13193 -3.13809 -0.00346 0.00557 -3.13375 3.14097 0.00165 -0.00544 3.13067 -3.14011 -0.00400 -0.00117 2.10140 -2.10514 -3.13446 -1.03189 1.04475 0.00698 -3.13164 3.13965 0.00103 0.00422 -2.09961 2.10935 -2.09957 2.07979 0.00556 2.11008 0.00625 -2.06797 -0.00595 3.13297 2.09794 -1.04632 -2.11066 1.02827 0.00274 3.14086 -3.13596 0.00215 0.01061 -3.10326 -3.12475 0.04456 0.00197 -3.13004 3.13737 0.00536 -0.00752 3.11568 3.10626 -0.05372 -2.82104 1.34515 -0.76254 0.34865 -1.76834 2.40716 -0.00163 -3.12447 3.13706 0.01422 -0.00476 3.13414 3.14024 -0.00405 -1.00260 -3.09025 1.09460 1.08831 -0.99934 -3.09767 -3.08672 1.10881 -0.98952 0.00231 -3.13658 3.13446 -0.00442 0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 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 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00008 0.00007 0.00000 0.00030 0.00019 0.00003 0.00042 -0.00001 0.00001 0.00016 0.00003 -0.00002 0.00010 0.00002 -0.00005 -0.00002 0.00007 0.00006 0.00001 -0.00008 0.00001 0.00006 0.00011 0.00009 0.00005 0.00004 0.00005 0.00010 0.00002 0.00011 -0.00016 0.00014 -0.00008 -0.00006 -0.00004 0.00007 -0.00003 -0.00005 0.00014 0.00013 -0.00016 -0.00022 0.00015 -0.00004 -0.00031 -0.00008 0.00016 0.00012 0.00014 -0.00001 0.00007 -0.00006 -0.00002 -0.00006 0.00007 0.00000 -0.00008 0.00007 -0.00006 -0.00006 0.00013 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-0.00012 0.00003 0.00013 -0.00017 0.00033 -0.00032 -0.00003 -0.00004 0.00021 -0.00014 0.00753 0.00756 0.00750 0.00013 0.00002 0.00027 0.00016 0.00009 0.00007 -0.00005 -0.00007 -0.00013 0.00006 0.00003 0.00022 -0.00028 -0.00045 -0.00022 -0.00016 -0.00033 -0.00010 0.00001 -0.00001 -0.00013 -0.00015 0.00033 0.00034 0.00043 0.00039 0.00041 0.00050 0.00046 0.00048 0.00057 -0.00026 -0.00024 -0.00048 -0.00046 -0.00024 -0.00022 -0.00007 -0.00011 -0.00009 -0.00014 -0.00008 0.00022 -0.00029 0.00001 -0.00023 -0.00018 -0.00002 0.00003 0.00026 -0.00027 -0.00004 -0.00057 0.00125 0.00089 0.00134 0.00155 0.00120 0.00164 -0.00022 0.00032 -0.00020 0.00034 0.00004 0.00009 0.00009 0.00013 -0.00064 -0.00060 -0.00018 -0.00048 -0.00044 -0.00002 -0.00079 -0.00075 -0.00033 0.00011 0.00007 0.00006 0.00001 2.79146 1.87116 2.69407 2.69462 2.70356 2.88789 2.63594 2.98210 2.09024 2.09022 2.88871 2.09035 2.09013 2.63798 2.72980 2.71929 2.65449 2.87940 2.71386 2.07094 2.71523 2.07088 2.06690 2.92620 2.10215 2.65277 2.07077 2.07227 2.08656 2.08676 2.09366 1.89443 1.95665 2.16361 2.16291 1.90344 2.06766 2.31206 1.83063 1.94384 1.94548 1.94183 1.94234 1.86159 1.83207 1.94261 1.94300 1.94282 1.94383 1.86137 1.90197 2.07709 2.30412 2.03377 2.02131 2.22809 2.08034 2.09865 2.10385 2.07577 2.12380 2.08362 2.06774 2.12516 2.09028 2.14517 2.05075 2.08711 1.87805 1.92336 1.90044 1.95633 1.90293 1.90189 2.10066 2.10465 2.07784 2.13665 2.06983 2.07670 1.91406 1.94131 1.93863 1.88793 1.89737 1.88319 -3.03007 -0.89224 1.19291 -0.00257 3.13196 -3.13782 -0.00330 0.00566 -3.13368 3.14092 0.00158 -0.00557 3.13073 -3.14008 -0.00379 -0.00146 2.10094 -2.10537 -3.13462 -1.03222 1.04465 0.00699 -3.13166 3.13952 0.00088 0.00455 -2.09926 2.10979 -2.09918 2.08019 0.00606 2.11054 0.00673 -2.06741 -0.00621 3.13273 2.09746 -1.04678 -2.11090 1.02805 0.00268 3.14074 -3.13606 0.00201 0.01053 -3.10304 -3.12504 0.04457 0.00174 -3.13022 3.13734 0.00539 -0.00726 3.11542 3.10622 -0.05429 -2.81979 1.34605 -0.76120 0.35020 -1.76714 2.40880 -0.00185 -3.12415 3.13686 0.01456 -0.00472 3.13422 3.14033 -0.00391 -1.00325 -3.09085 1.09442 1.08783 -0.99978 -3.09769 -3.08751 1.10807 -0.98985 0.00242 -3.13651 3.13452 -0.00441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.008062 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.668608e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 12 29 3 6 7 4 9 5 16 17 6 18 19 10 8 13 11 12 11 20 14 21 22 15 23 14 24 25 26 27 28 1.4772 0.9901 1.4256 1.4259 1.4306 1.5282 1.3949 1.5779 1.1061 1.1061 1.5286 1.1062 1.1061 1.3959 1.4445 1.439 1.4047 1.5237 1.4361 1.0959 1.4369 1.0959 1.0937 1.5485 1.1124 1.4038 1.0958 1.0966 1.1041 1.1042 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 3 3 6 2 2 4 3 3 3 5 5 16 4 4 4 6 6 18 2 2 5 2 2 8 7 7 11 3 3 11 6 6 14 8 8 9 1 1 1 8 8 15 7 7 14 10 10 13 12 12 12 26 26 27 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 29 6 7 7 4 9 9 5 16 17 16 17 17 6 18 19 18 19 19 5 10 10 8 13 13 11 12 12 11 20 20 14 21 21 9 22 22 8 15 23 15 23 23 14 24 24 13 25 25 26 27 28 27 28 28 108.5445 112.1011 123.9697 123.9282 109.0622 118.465 132.4712 104.888 111.3724 111.4582 111.2666 111.2949 106.6566 104.9712 111.3152 111.3291 111.3101 111.3657 106.6446 108.9763 119.0046 132.0189 116.5282 115.8168 127.6541 119.1937 120.2444 120.5427 118.9346 121.6858 119.3793 118.4754 121.7693 119.755 122.9055 117.5106 119.5756 107.6032 110.1801 108.8825 112.0987 109.0312 108.985 120.3551 120.5842 119.0585 122.4192 118.5847 118.9959 109.6483 111.2471 111.077 108.1731 108.6992 107.9069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 29 6 6 7 7 3 3 7 7 3 3 6 6 2 2 2 9 9 9 2 2 4 4 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 2 2 5 5 2 2 13 13 2 2 8 8 7 7 12 12 7 7 7 11 11 11 3 3 20 20 6 6 21 21 1 1 1 8 8 8 23 23 23 7 7 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 12 12 12 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 8 15 23 4 9 4 9 5 10 5 10 8 13 8 13 5 16 17 5 16 17 11 20 11 20 6 18 19 6 18 19 6 18 19 2 10 2 10 2 10 14 21 14 21 11 12 11 12 14 24 14 24 9 22 9 22 1 15 23 1 15 23 8 22 8 22 13 25 13 25 26 27 28 26 27 28 26 27 28 10 25 10 -174.0418 -51.5547 67.9187 -0.1545 179.4466 -179.7994 -0.1983 0.3193 -179.5508 179.9643 0.0943 -0.3118 179.3742 -179.9153 -0.2293 -0.0671 120.4013 -120.6158 -179.5916 -59.1232 59.8597 0.3999 -179.4299 179.8887 0.0589 0.242 -120.2986 120.857 -120.2964 119.163 0.3186 120.8988 0.3581 -118.4862 -0.3409 179.5061 120.2031 -59.9499 -120.9317 58.9153 0.1572 179.9578 -179.6774 0.1231 0.6078 -177.8037 -179.0351 2.5534 0.1128 -179.3381 179.7579 0.307 -0.4309 178.5156 177.9758 -3.0777 -161.6336 77.0716 -43.6902 19.9764 -101.3184 137.9199 -0.0935 -179.0191 179.7403 0.8147 -0.2729 179.5728 179.9224 -0.2319 -57.445 -177.0585 62.7161 62.3553 -57.2582 -177.4836 -176.8562 63.5303 -56.6951 0.1323 -179.7127 179.5916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,10,13,5,4,9,11,12,6,3,8,7,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s7;s3;s6;s8s9;s1s8;s7;s10s13;s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715677 0.000000 4.941362 1.369725 0.000000 6.425982 2.370434 1.499888 0.000000 7.018465 2.370394 2.396967 1.553230 0.000000 5.996445 1.369763 2.250805 2.397064 1.499890 0.000000 3.650322 1.396467 2.450862 3.718052 3.718073 2.451004 0.000000 2.395381 2.379480 2.800559 4.283686 4.719589 3.678419 1.407196 0.000000 4.131416 2.374442 1.384067 2.609441 3.763746 3.546345 2.840265 2.451165 0.000000 6.430776 2.374564 3.546424 3.763920 2.609547 1.384143 2.840579 4.239987 4.736571 0.000000 2.760291 2.727218 2.400109 3.846277 4.727837 4.088306 2.438712 1.408635 1.404876 5.002489 0.000000 1.431505 3.772456 4.293747 5.777322 6.141343 4.972330 2.528589 1.493968 3.802276 5.262085 2.497910 0.000000 4.323425 2.379415 3.678297 4.719591 4.283692 2.800591 1.407280 2.526695 4.239749 2.451330 3.778900 3.047907 0.000000 5.707071 2.727198 4.088247 4.727888 3.846290 2.400085 2.438938 3.779038 5.002349 1.404877 4.866499 4.453537 1.408773 0.000000 2.407488 4.575124 5.082825 6.522970 6.868632 5.705278 3.385736 2.517477 4.572714 5.919426 3.322682 1.530789 3.724909 5.055435 0.000000 6.774294 3.106543 2.152056 1.094877 2.195192 3.142190 4.386908 4.838175 2.971941 4.457024 4.261846 6.309690 5.412244 5.431172 7.212365 0.000000 6.966555 3.107862 2.152242 1.094798 2.195258 3.143740 4.388513 4.839387 2.971847 4.458861 4.262373 6.311139 5.414238 5.433244 6.854979 1.787666 0.000000 7.776065 3.106589 3.142122 2.195148 1.094868 2.152110 4.387141 5.412444 4.456929 2.972183 5.431262 6.806012 4.838435 4.262081 7.342524 2.937958 2.330794 0.000000 7.607107 3.107816 3.143667 2.195284 1.094887 2.152256 4.388437 5.414114 4.458650 2.971866 5.433100 6.807613 4.839270 4.262276 7.680133 2.330824 2.936915 1.787734 0.000000 4.762506 3.366419 2.153951 2.906676 4.316876 4.404709 3.925290 3.431903 1.085072 5.678264 2.164928 4.662433 5.324377 6.050097 5.357057 3.030515 3.027735 4.944519 4.947311 0.000000 7.503680 3.366626 4.404965 4.317351 2.907165 2.154208 3.925553 5.324576 5.678399 1.085021 6.050281 6.329232 3.431919 2.164733 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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 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 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85950 0.94129 0.91295 1.00632 1.17849 1.27948 0.22073 0.43544 0.48731 1.17417 0.81348 0.75898 0.37932 0.95322 0.95391 0.79595 0.03289 0.10611 0.21591 1.17432 0.81367 0.76119 0.34676 0.92232 0.93981 0.76389 -0.09637 -0.13977 0.18952 1.17421 0.81416 0.72307 0.63549 0.86588 0.89810 0.93560 0.10551 0.15088 0.25555 1.17421 0.81416 0.72338 0.63687 0.91132 0.85287 0.93537 0.15426 0.10180 0.25256 1.17433 0.81366 0.76178 0.34401 0.92055 0.94463 0.75736 -0.13759 -0.09338 0.19371 1.17424 0.81368 0.75629 0.39404 0.93622 0.93736 0.79112 -0.16430 -0.12623 0.20032 1.17429 0.81381 0.75272 0.38955 0.90848 0.92276 0.79323 -0.26157 -0.07714 0.20784 1.17430 0.81400 0.74592 0.55878 0.92664 0.94591 0.77753 0.02442 0.21995 0.25104 1.17430 0.81403 0.74693 0.55192 0.93447 0.93389 0.78275 0.19657 0.05419 0.24692 1.17436 0.81398 0.75280 0.54187 0.94695 0.92796 0.74923 0.17220 0.08698 0.23784 1.17433 0.81402 0.74101 0.60255 0.85046 0.87364 0.86690 0.08149 0.13728 0.09186 1.17432 0.81400 0.74738 0.55422 0.93354 0.92390 0.77807 0.18841 0.07971 0.26244 1.17440 0.81408 0.75531 0.51138 0.91834 0.94231 0.75284 -0.03164 0.16585 0.25039 1.17424 0.81426 0.73026 0.67217 0.90903 0.93517 0.88117 0.22421 0.25012 0.13555 0.51601 0.24597 0.51618 0.24707 0.51599 0.24612 0.51587 0.24571 0.52192 0.23515 0.52172 0.23379 0.51626 0.21807 0.52780 0.26495 0.52179 0.24623 0.52084 0.25429 0.51100 0.24449 0.51288 0.25223 0.51651 0.28011 0.49981 0.15960 0.1764 0.9590 -0.9227 1.3424 -72.0337 -81.5722 -92.4922 -7.4100 1.5402 2.0791 9.9990 0.4605 -10.4595 -7.4100 1.5402 2.0791 -24.4873 -0.4397 3.2982 8.9280 20.3081 2.3728 8.0569 -2.9848 2.0359 -6.5247 -2302.6869 -1143.1989 -231.8497 -49.2373 -53.3195 44.8346 8.9519 -15.8258 2.0668 -637.6983 -489.0654 -263.2780 24.0344 -2.7438 -8.6610 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,10,13,5,4,9,11,12,6,3,8,7,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s7;s3;s6;s8s9;s1s8;s7;s10s13;s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844198 0.000000 5.032286 1.425605 0.000000 6.554718 2.406378 1.528166 0.000000 7.185401 2.405733 2.462554 1.577911 0.000000 6.190018 1.425942 2.365445 2.464279 1.528613 0.000000 3.762228 1.430554 2.521485 3.786985 3.786374 2.521297 0.000000 2.421809 2.445213 2.874416 4.378058 4.820864 3.791414 1.444525 0.000000 4.152026 2.423561 1.394890 2.675750 3.845793 3.659239 2.890045 2.495520 0.000000 6.631488 2.431520 3.664078 3.847260 2.672452 1.395939 2.901472 4.339343 4.845007 0.000000 2.729390 2.769194 2.438555 3.927825 4.813020 4.189451 2.457525 1.404731 1.436125 5.088922 0.000000 1.477237 3.855584 4.397243 5.899762 6.260286 5.090681 2.573984 1.523660 3.885248 5.355986 2.543651 0.000000 4.489083 2.431102 3.779278 4.806100 4.359529 2.855344 1.439015 2.587882 4.321073 2.489579 3.827320 3.096603 0.000000 5.876673 2.772479 4.191857 4.812721 3.923011 2.434330 2.466388 3.838247 5.084588 1.436890 4.914663 4.497863 1.403781 0.000000 2.481565 4.546348 5.162460 6.600225 6.863684 5.656299 3.293153 2.548419 4.729250 5.781897 3.486555 1.548460 3.530598 4.835405 0.000000 6.959653 3.166420 2.188783 1.106111 2.231454 3.227216 4.479687 4.953797 3.047403 4.559111 4.362515 6.463331 5.522103 5.537280 7.338183 0.000000 7.063665 3.168661 2.189849 1.106097 2.231803 3.231735 4.483637 4.956067 3.052595 4.567205 4.366725 6.452824 5.530465 5.547685 6.976889 1.774347 0.000000 7.931505 3.164025 3.226147 2.232106 1.106157 2.188431 4.478320 5.537417 4.562108 3.045567 5.541481 6.941968 4.935620 4.359652 7.345106 2.971487 2.381706 0.000000 7.847153 3.169293 3.230152 2.232206 1.106054 2.189051 4.482957 5.543461 4.563357 3.040934 5.544710 6.960405 4.935434 4.355047 7.697683 2.381412 2.968154 1.774211 0.000000 4.736016 3.435129 2.180045 3.008674 4.433431 4.544556 3.985207 3.470716 1.095897 5.812912 2.192640 4.736126 5.416918 6.151820 5.554308 3.133952 3.143329 5.086091 5.083353 0.000000 7.717618 3.441755 4.546722 4.431300 3.003064 2.181834 3.996803 5.435203 5.811399 1.095863 6.155340 6.427118 3.469186 2.197390 6.797142 5.076422 5.085223 3.133092 3.124323 6.724495 0.000000 2.298852 3.862756 3.426961 4.848681 5.855552 5.282686 3.436958 2.142165 2.192997 6.163664 1.093728 2.706634 4.719053 5.901695 3.606620 5.181040 5.192186 6.571307 6.568795 2.513634 7.237064 0.000000 2.117388 4.133403 4.899785 6.338323 6.496853 5.201617 2.756496 2.159719 4.586723 5.235563 3.349547 1.112414 2.840636 4.200366 2.180812 6.851484 7.021947 7.232803 7.076630 5.499951 6.254729 3.609768 0.000000 4.231124 3.440904 4.708209 5.842623 5.454800 3.950346 2.208201 2.885974 5.036980 3.469384 4.268349 2.814471 1.095793 2.160007 3.094109 6.536140 6.547653 6.016542 6.013420 6.118598 4.352189 4.988555 2.301723 0.000000 6.572035 3.869043 5.287612 5.853334 4.838434 3.420187 3.454422 4.738921 6.164886 2.185159 5.910650 5.160278 2.159974 1.096581 5.361818 6.560394 6.573790 5.176082 5.167393 7.238498 2.505455 6.853706 4.704436 2.467578 0.000000 2.711784 4.744482 5.105929 6.516585 6.959574 5.920603 3.711759 2.815442 4.515193 6.236686 3.348664 2.183264 4.228732 5.477689 1.104146 7.278527 6.732645 7.366043 7.875937 5.197365 7.258296 3.317945 3.094824 3.997475 6.105159 0.000000 3.446006 4.260858 5.096944 6.417758 6.450536 5.161481 3.038001 2.800036 4.955069 5.101128 3.912776 2.203720 2.947432 4.099920 1.104246 7.252948 6.789968 6.830879 7.299885 5.878643 6.048413 4.290731 2.557175 2.512075 4.535500 1.788585 0.000000 2.776943 5.584144 6.233271 7.685135 7.918797 6.659203 4.264957 3.511190 5.749829 6.667364 4.434945 2.204317 4.301685 5.587974 1.107885 8.395894 8.081161 8.409254 8.721006 6.536548 7.651150 4.394835 2.512250 3.633238 5.962071 1.797473 1.788596 0.000000 0.990131 5.720604 5.989382 7.515767 8.093614 7.028357 4.540879 3.282986 5.123512 7.355248 3.694308 2.023106 5.068324 6.470107 2.590119 7.943440 8.009296 8.813918 8.762543 5.685558 8.426436 3.203326 2.424446 4.618355 7.054336 2.882858 3.629484 2.467808 0.000000 1.0582818 0.4807104 0.3477052 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= 176 176 176 176 176 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 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= 6590 LenP2D= 22559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.97D-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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.007029201307 -616.097975497145 -0.090946295838 -616.262689599223 -0.164714102077 -616.269971864059 -0.007282264837 -616.275191795055 -0.005219930996 -616.276423477804 -0.001231682749 -616.276453621573 -0.000030143769 -616.276461042663 -0.000007421090 -616.276489578865 -0.000028536202 -616.276489872256 -0.000000293390 -616.276489809890 0.000000062366 -616.276489928373 -0.000000118484 -616.276489932561 -0.000000004187 -616.276489932681 -0.000000000121 -616.276489932702 -0.000000000021 -616.276489932713 -0.000000000010 -616.276489933 16 6.142925035688e+02 -3.339306878030e+03 1.156284191582e+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= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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. 6.94169582e-02 3.77281536e-01 -3.63015199e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003546911 -0.030327425 0.014467814 -0.009219560 0.005179619 0.000096048 -0.007995160 -0.048801329 -0.001637972 0.005158753 -0.000183907 -0.000097891 0.002826268 -0.004394965 -0.000311287 0.037201868 0.032152268 0.000343141 -0.008992866 0.004905992 0.000448753 -0.019057959 -0.020784238 0.003846064 0.008613852 -0.010538190 -0.001248778 0.016053448 -0.000146693 -0.000474015 -0.008417906 0.008842926 -0.002513675 -0.002498395 0.013478588 -0.006910801 0.007326855 0.024359344 0.000035427 -0.020640276 0.004193325 0.000784609 0.001012536 0.003148671 -0.005391632 0.002261319 -0.007068895 0.002356358 0.002141698 -0.006910750 -0.003104943 0.007046371 0.001834411 -0.002836625 0.007186320 0.001546412 0.002509876 -0.000330028 -0.007572531 -0.000182651 0.006574620 0.004036340 -0.000026853 -0.006787192 0.002442643 0.002736933 0.007811343 0.013845480 -0.000207286 -0.006149681 0.002733590 0.000510732 -0.000314627 0.006103642 0.000377094 0.002033566 -0.005879560 -0.001478022 0.003155046 0.004270934 -0.004335296 -0.006751608 0.006101389 0.000109293 -0.015701694 0.003432911 0.002135586 0.048801329 0.010852069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.295378702214 -616.295383291145 -0.000004588931 -616.295383297743 -0.000000006598 -616.295383324012 -0.000000026270 -616.295383328338 -0.000000004326 -616.295383328990 -0.000000000651 -616.295383329014 -0.000000000024 -616.295383329009 0.000000000004 -616.295383329 8 6.130965045377e+02 -3.306188810490e+03 1.140462353792e+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= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757093 -9.955489 -9.909383 -9.908099 -9.904321 -9.904024 -9.903482 -9.903151 -9.902202 -9.900012 -9.898757 -9.896583 -9.895048 -9.891943 -9.890169 -0.925327 -0.801533 -0.743278 -0.737281 -0.689253 -0.663116 -0.651155 -0.639937 -0.586690 -0.558179 -0.549622 -0.529934 -0.497173 -0.459452 -0.447887 -0.435093 -0.416691 -0.412205 -0.396678 -0.387738 -0.383153 -0.362458 -0.358201 -0.351352 -0.343747 -0.328795 -0.327904 -0.325014 -0.310352 -0.305377 -0.288192 -0.282767 -0.271939 -0.270149 -0.239139 -0.217618 -0.212676 -0.177542 -0.059051 -0.033975 0.000462 0.043800 0.052954 0.087557 0.091922 0.100474 0.110258 0.112832 0.118848 0.131079 0.135982 0.139625 0.149044 0.150980 0.164744 0.172308 0.177829 0.182422 0.187885 0.195699 0.209261 0.216743 0.219088 0.222396 0.231470 0.252268 0.258508 0.263448 0.267482 0.270366 0.277862 0.293989 0.296917 0.300151 0.306810 0.315896 0.326910 0.332419 0.340437 0.349389 0.357012 0.369594 0.371130 0.382798 0.388263 0.389661 0.400721 0.410323 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2.927340 2.701240 2.606493 2.621125 2.680033 2.653636 2.732974 2.673162 2.698262 2.657266 2.986507 3.174055 2.816803 2.742342 2.902413 2.972565 2.889677 2.911474 2.882461 4.842540 57.411355 57.408618 57.414164 57.414088 57.402523 57.400525 57.399084 57.399849 57.398136 57.385115 57.401764 57.399362 57.392274 57.383347 105.848510 6.130965045377D+02 PT1511.800S 2017-07-17T17:56:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.453811 -0.183944 0.324660 -0.558445 -0.556800 0.320941 0.287258 0.376041 -0.438483 -0.435967 -0.404151 -0.233533 -0.455994 -0.253250 -0.726189 0.238025 0.236753 0.237890 0.238421 0.242935 0.244494 0.265671 0.207254 0.231985 0.224875 0.244507 0.234891 0.203383 0.340581 0.00000 -9.90402 -9.90348 -9.90315 -9.90220 -9.90001 -9.89876 -9.89658 -9.89505 -9.89194 -9.89017 -0.92533 -0.80153 -0.74328 -0.73728 -0.68925 -0.66312 -0.65116 -0.63994 -0.58669 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75709 -9.95549 -9.90938 -9.90810 -9.90432 -9.90402 -9.90348 -9.90315 -9.90220 -9.90001 -9.89876 -9.89658 -9.89505 -9.89194 -9.89017 -0.92533 -0.80153 -0.74328 -0.73728 -0.68925 -0.66312 -0.65116 -0.63994 -0.58669 -0.55818 -0.54962 -0.52993 -0.49717 -0.45945 -0.44789 -0.43509 -0.41669 -0.41221 -0.39668 -0.38774 -0.38315 -0.36246 -0.35820 -0.35135 -0.34375 -0.32879 -0.32790 -0.32501 -0.31035 -0.30538 -0.28819 -0.28277 -0.27194 -0.27015 -0.23914 -0.21762 -0.21268 -0.17754 -0.05905 -0.03397 0.00046 0.04380 0.05295 0.08756 0.09192 0.10047 0.11026 0.11283 0.11885 0.13108 0.13598 0.13962 0.14904 0.15098 0.16474 0.17231 0.17783 0.18242 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13236 0.85945 0.94429 0.92518 0.97385 1.13994 1.31992 0.21973 0.43235 0.52613 1.17431 0.81361 0.75229 0.48444 0.92547 0.92461 0.77847 0.00473 0.08308 0.22794 1.17440 0.81376 0.75827 0.40182 0.90869 0.91752 0.75688 -0.10158 -0.13195 0.20122 1.17427 0.81418 0.72147 0.65918 0.85240 0.88633 0.92951 0.11264 0.15866 0.24074 1.17427 0.81418 0.72171 0.66201 0.90065 0.83797 0.92924 0.16011 0.11057 0.23886 1.17441 0.81376 0.75912 0.39835 0.89735 0.93134 0.74984 -0.13060 -0.09886 0.20398 1.17433 0.81374 0.75149 0.46417 0.91672 0.91873 0.77923 -0.21306 -0.13377 0.20848 1.17435 0.81386 0.75151 0.41981 0.88913 0.91879 0.78604 -0.22269 -0.06733 0.21624 1.17435 0.81406 0.74495 0.57528 0.91015 0.93803 0.77485 0.03973 0.20788 0.25536 1.17435 0.81408 0.74564 0.57418 0.92191 0.92187 0.77964 0.18703 0.06180 0.25348 1.17439 0.81401 0.75159 0.56266 0.94022 0.92333 0.74508 0.16173 0.08873 0.24354 1.17444 0.81405 0.73810 0.62041 0.81893 0.83783 0.88794 0.08231 0.11214 0.10679 1.17436 0.81402 0.74790 0.55849 0.93073 0.91120 0.77566 0.18029 0.07893 0.26712 1.17442 0.81411 0.75484 0.52128 0.90996 0.93515 0.75189 -0.03464 0.16188 0.25208 1.17426 0.81430 0.72739 0.68875 0.91175 0.92583 0.86997 0.23067 0.24097 0.13484 0.51132 0.25521 0.51142 0.25615 0.51127 0.25573 0.51125 0.25539 0.51636 0.24570 0.51621 0.24397 0.51151 0.20950 0.51733 0.28273 0.51751 0.25423 0.51672 0.26587 0.50719 0.25069 0.50913 0.24930 0.51088 0.28562 0.48982 0.16823 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.473201 -0.168946 0.300976 -0.549380 -0.549587 0.301324 0.319949 0.320295 -0.434632 -0.433984 -0.405275 -0.192931 -0.438700 -0.240971 -0.718734 0.233470 0.232436 0.232993 0.233360 0.237944 0.239821 0.278989 0.199944 0.228262 0.217417 0.242128 0.241571 0.203505 0.341957 0.00000 3.22910877e-02 4.19420588e-01 -3.39347877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0821 1.0661 -0.8625 1.3738 -70.8220 -81.7007 -93.2656 -7.4568 1.5051 1.3865 11.1074 0.2288 -11.3362 -7.4568 1.5051 1.3865 -26.7258 4.0019 3.7586 12.3255 19.7218 -1.1738 8.3422 -1.5782 2.4358 -4.7450 -2297.9334 -1205.0334 -220.4221 -33.6314 -23.1853 43.5160 27.5625 -1.2309 29.8940 -662.4271 -506.7950 -275.8928 23.0546 -1.6211 -6.4949 0 -616.2953833 6.304E-9 2.421E-5 8.2580958,0.1700906,-8.4281864,-5.5439172,1.1189816,1.0308316 C01 [X(C14H14O1)] 0.0322911 0.4194206 -0.3393479 @ 0.000048446 -0.000018907 0.000080978 0.000009265 0.000005628 0.000003859 -0.000031445 -0.000067673 0.000001136 -0.000008955 0.000030192 -0.000014095 -0.000029547 -0.000003194 -0.000001908 0.000031918 0.000059283 0.000007544 -0.000024698 0.000012158 0.000020909 0.000011919 -0.000058320 0.000005187 0.000006858 0.000024830 0.000005244 -0.000003807 -0.000017763 -0.000008726 0.000041886 0.000012371 -0.000052655 -0.000055287 0.000031177 0.000003775 0.000049517 0.000025397 -0.000010706 -0.000031245 -0.000025246 0.000005366 -0.000037120 -0.000033444 -0.000013075 0.000008194 -0.000005355 0.000000120 0.000012806 -0.000009950 -0.000002006 0.000011796 -0.000001168 -0.000004364 0.000013882 -0.000004389 -0.000002408 -0.000003849 -0.000000026 -0.000009521 -0.000000512 0.000000560 0.000004663 -0.000017082 0.000006183 0.000017841 0.000014322 -0.000002165 -0.000017462 -0.000009398 -0.000001969 0.000003577 -0.000001067 0.000006311 0.000001981 0.000012534 0.000008293 -0.000001775 0.000018824 0.000010299 0.000014897 0.000004054 0.000014733 0.000007234 -0.000042210 0.000002155 -0.000045610 184.14919999999995 AuxInfo=1/0/N:15,14,10,13,5,4,9,11,12,6,3,8,7,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s7;s3;s6;s8s9;s1s8;s7;s10s13;s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000142754 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,10,13,5,4,9,11,12,6,3,8,7,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s7;s3;s6;s8s9;s1s8;s7;s10s13;s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13048.inp" -scrdir="/scratch/" chk=000142754-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 000142754 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000102 0.000035 0.009487 0.002490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.558218e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.3345321377 178 416 178 53 53 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,10,13,5,4,9,11,12,6,3,8,7,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s7;s3;s6;s8s9;s1s8;s7;s10s13;s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844198 0.000000 5.032287 1.425605 0.000000 6.554718 2.406378 1.528166 0.000000 7.185402 2.405734 2.462554 1.577911 0.000000 6.190019 1.425942 2.365445 2.464279 1.528612 0.000000 3.762228 1.430554 2.521485 3.786985 3.786374 2.521297 0.000000 2.421809 2.445213 2.874416 4.378058 4.820864 3.791415 1.444525 0.000000 4.152026 2.423562 1.394890 2.675750 3.845794 3.659239 2.890046 2.495520 0.000000 6.631488 2.431520 3.664079 3.847261 2.672452 1.395939 2.901472 4.339343 4.845008 0.000000 2.729390 2.769194 2.438555 3.927825 4.813020 4.189452 2.457526 1.404731 1.436125 5.088922 0.000000 1.477237 3.855584 4.397243 5.899762 6.260286 5.090681 2.573985 1.523660 3.885248 5.355986 2.543651 0.000000 4.489084 2.431102 3.779278 4.806100 4.359529 2.855344 1.439014 2.587882 4.321073 2.489578 3.827320 3.096603 0.000000 5.876673 2.772479 4.191857 4.812721 3.923010 2.434330 2.466388 3.838248 5.084589 1.436889 4.914664 4.497864 1.403781 0.000000 2.481565 4.546348 5.162460 6.600225 6.863684 5.656299 3.293154 2.548419 4.729250 5.781897 3.486555 1.548460 3.530598 4.835406 0.000000 6.959652 3.166420 2.188783 1.106111 2.231454 3.227216 4.479686 4.953797 3.047403 4.559111 4.362515 6.463331 5.522103 5.537280 7.338183 0.000000 7.063665 3.168662 2.189849 1.106096 2.231804 3.231735 4.483637 4.956067 3.052596 4.567205 4.366726 6.452825 5.530465 5.547685 6.976889 1.774347 0.000000 7.931505 3.164024 3.226147 2.232106 1.106157 2.188430 4.478319 5.537416 4.562108 3.045567 5.541481 6.941967 4.935619 4.359651 7.345105 2.971487 2.381706 0.000000 7.847154 3.169294 3.230153 2.232206 1.106054 2.189051 4.482957 5.543461 4.563358 3.040934 5.544710 6.960406 4.935434 4.355047 7.697683 2.381413 2.968154 1.774211 0.000000 4.736016 3.435129 2.180045 3.008674 4.433432 4.544557 3.985208 3.470716 1.095897 5.812913 2.192640 4.736126 5.416918 6.151820 5.554308 3.133952 3.143330 5.086091 5.083354 0.000000 7.717618 3.441755 4.546723 4.431299 3.003064 2.181833 3.996802 5.435203 5.811399 1.095863 6.155340 6.427118 3.469186 2.197390 6.797142 5.076421 5.085223 3.133092 3.124323 6.724495 0.000000 2.298852 3.862755 3.426961 4.848681 5.855552 5.282686 3.436959 2.142164 2.192997 6.163664 1.093728 2.706634 4.719054 5.901696 3.606620 5.181039 5.192187 6.571307 6.568796 2.513634 7.237064 0.000000 2.117388 4.133402 4.899785 6.338323 6.496853 5.201617 2.756496 2.159720 4.586724 5.235562 3.349548 1.112415 2.840636 4.200366 2.180812 6.851483 7.021947 7.232802 7.076630 5.499951 6.254729 3.609768 0.000000 4.231124 3.440904 4.708209 5.842623 5.454800 3.950346 2.208201 2.885974 5.036980 3.469384 4.268349 2.814471 1.095793 2.160007 3.094109 6.536140 6.547653 6.016542 6.013420 6.118598 4.352189 4.988555 2.301723 0.000000 6.572035 3.869043 5.287613 5.853335 4.838435 3.420188 3.454422 4.738921 6.164887 2.185159 5.910651 5.160278 2.159974 1.096581 5.361819 6.560394 6.573790 5.176082 5.167393 7.238499 2.505456 6.853706 4.704436 2.467578 0.000000 2.711784 4.744482 5.105929 6.516585 6.959575 5.920604 3.711760 2.815443 4.515193 6.236686 3.348665 2.183265 4.228733 5.477689 1.104146 7.278527 6.732646 7.366042 7.875938 5.197365 7.258297 3.317945 3.094825 3.997475 6.105159 0.000000 3.446006 4.260857 5.096944 6.417757 6.450535 5.161481 3.038001 2.800036 4.955069 5.101128 3.912776 2.203720 2.947432 4.099920 1.104246 7.252948 6.789968 6.830878 7.299885 5.878643 6.048413 4.290731 2.557175 2.512075 4.535500 1.788585 0.000000 2.776942 5.584144 6.233270 7.685134 7.918796 6.659203 4.264957 3.511190 5.749828 6.667363 4.434945 2.204317 4.301685 5.587974 1.107885 8.395893 8.081161 8.409253 8.721006 6.536548 7.651150 4.394835 2.512250 3.633238 5.962071 1.797472 1.788596 0.000000 0.990131 5.720604 5.989382 7.515767 8.093614 7.028357 4.540879 3.282986 5.123512 7.355248 3.694308 2.023106 5.068325 6.470108 2.590120 7.943439 8.009296 8.813917 8.762544 5.685558 8.426436 3.203325 2.424446 4.618355 7.054336 2.882858 3.629485 2.467809 0.000000 C14H14O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,10,13,5,4,9,11,12,6,3,8,7,2,1/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29OC3C3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s7;s3;s6;s8s9;s1s8;s7;s10s13;s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0582816 0.4807104 0.3477051 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= 6590 LenP2D= 22559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.97D-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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.053097964886 -616.132297206100 -0.079199241214 -616.280724801953 -0.148427595853 -616.289824457282 -0.009099655329 -616.294589037638 -0.004764580356 -616.295401918820 -0.000812881182 -616.295438518390 -0.000036599570 -616.295445254402 -0.000006736012 -616.295397819562 0.000047434840 -616.295398184510 -0.000000364948 -616.295398097646 0.000000086864 -616.295398238367 -0.000000140721 -616.295398243966 -0.000000005599 -616.295398244045 -0.000000000079 -616.295398244089 -0.000000000044 -616.295398244099 -0.000000000010 -616.295398244 16 6.130964082954e+02 -3.306188578056e+03 1.140462239379e+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= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782499. 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= 7.36D-15 1.11D-09 XBig12= 4.72D+02 1.32D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 1.24D+02 2.35D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 5.03D-01 8.99D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 1.21D-04 1.02D-03. 58 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 2.01D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 2.51D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 1.34D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.142 -4.837 181.919 -2.319 -3.179 79.915 371.529 -24.160 397.946 -11.698 -11.189 127.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.900S 2017-07-17T18:02:49.000+02:00 -18.75709 -9.95549 -9.90939 -9.90810 -9.90432 -9.90403 -9.90348 -9.90315 -9.90220 -9.90001 -9.89876 -9.89658 -9.89505 -9.89195 -9.89017 -0.92533 -0.80153 -0.74328 -0.73728 -0.68925 -0.66312 -0.65116 -0.63994 -0.58669 -0.55818 -0.54962 -0.52993 -0.49717 -0.45945 -0.44789 -0.43510 -0.41669 -0.41221 -0.39668 -0.38774 -0.38315 -0.36246 -0.35820 -0.35135 -0.34375 -0.32880 -0.32790 -0.32501 -0.31035 -0.30538 -0.28819 -0.28277 -0.27194 -0.27015 -0.23914 -0.21762 -0.21268 -0.17754 -0.05905 -0.03397 0.00046 0.04380 0.05295 0.08756 0.09192 0.10048 0.11025 0.11283 0.11884 0.13108 0.13598 0.13962 0.14905 0.15098 0.16474 0.17231 0.17783 0.18242 0.18789 0.19570 0.20926 0.21675 0.21909 0.22239 0.23147 0.25226 0.25851 0.26344 0.26747 0.27035 0.27786 0.29399 0.29690 0.30015 0.30681 0.31588 0.32689 0.33241 0.34044 0.34936 0.35701 0.36959 0.37112 0.38280 0.38827 0.38966 0.40072 0.41031 0.41540 0.42117 0.42793 0.43874 0.44262 0.45136 0.46022 0.46647 0.47167 0.48663 0.50406 0.52126 0.54004 0.55664 0.56810 0.58650 0.59917 0.61464 0.61826 0.63383 0.65273 0.65569 0.67744 0.70012 0.73022 0.76215 0.78869 0.79458 0.80960 0.84335 0.86837 0.89876 0.93190 0.94233 0.95817 0.97005 0.97662 0.99121 0.99856 1.00856 1.04113 1.04586 1.05265 1.09698 1.11891 1.13104 1.14833 1.16715 1.17925 1.18551 1.20614 1.22445 1.23022 1.25567 1.29512 1.35317 1.44460 1.46315 1.52299 1.71874 22.29785 22.51144 22.56694 22.57895 22.60856 22.61623 22.63262 22.65009 22.67042 22.70344 22.72260 22.75112 22.79290 22.83458 41.51914 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.473192 -0.168816 0.300968 -0.549370 -0.549538 0.301253 0.319751 0.320183 -0.434699 -0.433935 -0.405202 -0.192980 -0.438566 -0.240921 -0.718752 0.233475 0.232440 0.232979 0.233346 0.237941 0.239811 0.278986 0.199983 0.228256 0.217404 0.242145 0.241580 0.203517 0.341956 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 C C C C C C C C C C C C C C -0.131236 -0.168816 0.300968 -0.083455 -0.083212 0.301253 0.319751 0.320183 -0.196758 -0.194124 -0.126216 0.007003 -0.210311 -0.023518 -0.031511 0.00000 -1.77662390e-02 4.36329085e-01 3.18310940e-01 1.99142384e+02 -4.83706285e+00 1.81919098e+02 -2.31912988e+00 -3.17940684e+00 7.99150182e+01 -10.7249 0.0004 0.0007 0.0008 3.5431 5.1418 64.3592 76.7896 86.8523 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 64.3255 76.7759 86.8503 165.6429 171.9419 221.0251 227.6639 255.9544 261.6510 301.3367 365.7809 425.6385 439.0911 452.1847 465.2544 492.3886 515.6824 559.8605 593.4979 631.3196 649.0295 663.3854 727.6058 752.3660 781.7016 798.5717 837.5140 841.4750 858.6944 896.4601 906.8003 954.9989 968.5164 972.1772 996.4472 1011.6187 1013.4027 1046.8444 1063.1999 1076.7661 1118.6239 1141.0576 1142.6351 1182.2184 1187.4702 1203.2877 1218.5306 1221.1790 1250.6303 1261.5785 1290.9493 1301.8291 1362.7185 1370.6721 1385.4347 1396.9284 1414.4429 1444.8000 1459.6912 1464.5326 1467.1666 1471.0926 1479.0263 1512.6442 1603.7877 1610.1676 1622.0994 2935.9179 2974.2439 2988.6180 3001.8606 3031.3847 3053.7160 3068.9703 3095.4411 3118.4114 3130.9638 3134.4944 3152.1578 3169.6849 3569.0625 3.1326 2.8538 2.2703 3.8161 3.7242 3.0643 2.8758 1.1965 1.1627 3.8697 4.0427 3.4130 3.6404 3.9982 3.2452 3.4373 6.9027 5.8556 2.8768 4.4754 4.6120 3.4343 4.3074 1.7134 1.3923 4.9357 2.4078 3.2497 1.3768 1.4047 3.0078 3.2365 1.3526 1.3338 2.0909 1.9494 3.5920 2.1186 2.2259 2.0636 2.8861 1.9439 1.1767 1.2707 1.3088 1.1027 1.4807 1.2685 1.9158 1.7608 1.8121 1.2796 1.9679 2.7537 1.2514 2.2143 2.6513 1.1946 2.4261 1.1827 1.2736 1.3131 1.9663 4.4096 6.5651 8.4201 7.7850 1.0833 1.0379 1.0591 1.0618 1.1026 1.1024 1.0967 1.1000 1.0853 1.0903 1.0917 1.0982 1.0927 1.0661 0.0076 0.0099 0.0101 0.0617 0.0649 0.0882 0.0878 0.0462 0.0469 0.2070 0.3187 0.3643 0.4135 0.4817 0.4139 0.4910 1.0815 1.0814 0.5970 1.0509 1.1446 0.8905 1.3436 0.5714 0.5013 1.8545 0.9951 1.3557 0.5981 0.6651 1.4572 1.7391 0.7475 0.7427 1.2232 1.1754 2.1734 1.3679 1.4824 1.4097 2.1278 1.4912 0.9052 1.0463 1.0873 0.9407 1.2954 1.1146 1.7654 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