Gaussian 09 GINC-KIMIK2029 CBGUSER 000251827 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,11,12,9,10,6,5,8,7,4,13,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;;s7;s7;s8s9;s8s10;s3s8;s13;s14;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25813.inp" -scrdir="/scratch/" chk=000251827.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251827 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 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 4 5 6 7 13 5 6 16 17 18 19 20 9 10 11 12 13 11 21 12 22 23 24 14 15 25 26 27 28 29 1.4609 1.4646 1.4604 1.372 1.2142 1.5017 1.5132 1.0995 1.0872 1.0886 1.107 1.1035 1.4015 1.4121 1.3993 1.4136 1.4925 1.3977 1.084 1.3861 1.0881 1.0915 1.097 1.5171 1.5236 1.1096 1.1095 1.0991 1.0943 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 5 5 6 1 1 4 4 17 2 2 2 4 4 19 2 2 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 3 3 8 13 13 13 15 15 25 14 14 14 27 27 28 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 6 16 6 16 16 17 18 17 18 18 4 19 20 19 20 20 9 10 10 12 13 13 11 21 21 12 22 22 9 23 23 10 24 24 8 14 14 15 25 26 25 26 26 27 28 29 28 29 29 118.2661 114.4981 114.2803 120.6715 120.8197 114.5312 114.2824 114.3511 121.2974 120.6123 114.3418 102.5673 109.5413 108.4767 111.4916 113.3548 111.0013 125.4874 112.6113 121.901 119.3122 123.4521 117.2351 118.3619 121.83 119.8079 118.4138 119.6655 121.9207 121.049 120.5252 118.4256 120.9615 118.6287 120.4098 120.5396 122.0906 117.3694 111.8383 109.349 109.5591 109.8516 109.8823 106.2001 111.213 111.5936 111.2997 108.195 106.1663 108.1491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 6 16 16 1 1 1 5 5 5 16 16 16 2 2 10 10 2 2 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 21 21 7 7 22 22 3 3 3 8 8 8 13 13 13 25 25 25 26 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 19 20 9 10 17 18 17 18 2 19 20 2 19 20 2 19 20 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 3 14 3 14 8 23 8 23 8 24 8 24 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 -175.94 -57.4228 63.8799 -0.0893 -179.8843 -0.694 156.2616 -157.031 -0.0754 140.4517 23.3172 -102.8087 -152.0883 90.7772 -35.3487 5.6475 -111.487 122.3871 -179.9646 0.2118 -0.1874 179.989 179.838 -0.1739 0.0345 -179.9774 0.1076 -179.7167 179.818 -0.0063 -0.2665 179.6637 -179.9948 -0.0645 -173.5014 6.7424 6.2146 -173.5416 0.1135 179.9415 179.9408 -0.2313 0.1947 -179.7343 -179.7931 0.2779 -2.9924 118.9093 -125.0787 176.7598 -61.3386 54.6735 57.2176 178.1384 -60.9392 -64.3949 56.5259 177.4483 179.1184 -59.9608 60.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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= 6045 LenP2D= 20029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.07D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00183 0.00447 0.00767 0.00894 0.01655 0.01955 0.01986 0.02047 0.02067 0.02088 0.02094 0.02104 0.02148 0.02237 0.02339 0.03133 0.03322 0.04073 0.04303 0.05334 0.05582 0.05608 0.05646 0.05997 0.09267 0.11626 0.12547 0.13636 0.13810 0.14000 0.15806 0.15870 0.15959 0.15978 0.16003 0.16013 0.16050 0.16052 0.16166 0.20925 0.21655 0.21935 0.22434 0.23149 0.23413 0.24103 0.25023 0.25305 0.26247 0.28051 0.29514 0.29995 0.30815 0.31131 0.31984 0.32494 0.32651 0.32949 0.33233 0.33511 0.33750 0.33820 0.33937 0.34038 0.34282 0.34623 0.34851 0.35025 0.35092 0.35574 0.36091 0.38516 0.41110 0.41718 0.45090 0.45418 0.46350 0.48278 0.53441 0.84215 RFO step: Lambda=-1.85798152D-07. 1 2 3 0.00123759 0.00000157 0.00000000 0.00000146 0.00000010 0.00000010 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 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 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 2.85332 2.86160 2.78871 2.64505 2.39652 2.82594 2.85769 2.07285 2.07317 2.07097 2.09471 2.09370 2.68034 2.68398 2.68152 2.69455 2.83337 2.66483 2.06690 2.64609 2.06765 2.06914 2.06910 2.90028 2.90616 2.09676 2.09693 2.08493 2.08783 2.08480 2.05463 1.98347 1.99659 2.11181 2.07388 2.01954 2.00200 2.00366 2.08045 2.08381 2.02546 1.85703 1.91755 1.93021 1.92985 1.92583 1.90323 2.17163 2.01211 2.09944 2.06591 2.14720 2.07008 2.08133 2.11662 2.08523 2.08913 2.07068 2.12338 2.11699 2.09904 2.06716 2.11358 2.05758 2.11202 2.10289 2.10698 2.07331 1.97554 1.89264 1.89249 1.92710 1.92707 1.84383 1.93581 1.93002 1.93552 1.89670 1.86675 1.89728 -3.11462 -1.02503 1.07684 -0.02404 3.11968 0.03490 2.70806 -2.67515 -0.00199 -2.86004 1.34157 -0.76547 -1.66166 2.53995 0.43291 1.06108 -1.02050 -3.12754 -3.13771 0.00052 0.00165 3.13988 3.13797 -0.00340 -0.00159 3.14023 -0.00017 -3.14146 3.14053 -0.00076 0.00023 -3.14076 -3.14051 0.00169 3.14014 -0.00223 -0.00235 3.13846 -0.00077 3.14053 -3.13906 0.00224 0.00064 -3.14157 -3.14119 -0.00022 0.00084 2.14548 -2.14363 -3.13997 -0.99533 0.99874 1.04560 -3.13205 -1.02598 -1.07983 1.02571 3.13178 -3.11238 -1.00685 1.09923 0.00001 0.00008 -0.00003 -0.00005 -0.00019 0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00010 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00005 0.00006 0.00009 -0.00005 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00005 0.00001 -0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00005 -0.00008 0.00012 -0.00002 -0.00001 -0.00002 -0.00010 0.00010 0.00011 0.00002 -0.00002 -0.00009 0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00013 -0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00012 -0.00015 -0.00019 -0.00029 -0.00027 0.00001 -0.00001 -0.00002 -0.00004 0.00094 0.00090 0.00099 0.00092 0.00088 0.00097 0.00090 0.00086 0.00095 0.00000 -0.00006 -0.00002 -0.00008 0.00006 0.00003 0.00007 0.00005 0.00004 0.00008 0.00003 0.00007 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 -0.00008 0.00002 -0.00002 -0.00007 -0.00006 -0.00005 -0.00003 -0.00022 -0.00026 -0.00023 -0.00020 -0.00024 -0.00021 -0.00048 -0.00045 -0.00046 -0.00043 -0.00040 -0.00040 -0.00036 -0.00034 -0.00034 0.00004 0.00026 -0.00011 -0.00010 -0.00017 0.00018 -0.00007 -0.00003 -0.00005 -0.00001 0.00009 0.00001 0.00006 0.00005 0.00000 -0.00001 0.00027 0.00003 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00005 0.00015 0.00001 -0.00006 0.00000 0.00000 0.00003 0.00006 -0.00022 -0.00021 0.00006 -0.00021 0.00028 -0.00010 -0.00031 -0.00011 -0.00020 0.00044 0.00036 -0.00013 0.00016 -0.00008 -0.00018 -0.00013 -0.00006 0.00010 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00013 0.00009 0.00000 -0.00007 0.00007 -0.00001 -0.00008 0.00010 0.00001 0.00003 -0.00004 0.00006 0.00008 -0.00015 0.00002 -0.00012 0.00025 -0.00004 -0.00014 0.00003 -0.00002 0.00003 0.00000 0.00009 -0.00001 -0.00009 0.00074 0.00078 0.00064 0.00099 0.00108 0.00018 0.00061 -0.00024 0.00019 -0.00186 -0.00188 -0.00155 -0.00188 -0.00190 -0.00157 -0.00158 -0.00160 -0.00127 0.00019 0.00046 0.00008 0.00036 -0.00021 0.00000 -0.00011 0.00009 0.00007 0.00004 0.00018 0.00015 -0.00010 0.00011 -0.00021 0.00000 -0.00020 -0.00020 -0.00009 -0.00009 -0.00006 -0.00003 -0.00033 -0.00030 0.00012 -0.00009 -0.00009 -0.00030 -0.00022 -0.00035 -0.00024 -0.00022 -0.00035 -0.00024 -0.00276 -0.00264 -0.00274 -0.00260 -0.00248 -0.00257 -0.00252 -0.00240 -0.00250 0.00006 0.00030 -0.00011 -0.00013 -0.00022 0.00019 -0.00013 -0.00002 -0.00006 -0.00002 0.00009 0.00002 0.00006 0.00005 0.00000 -0.00002 0.00029 0.00001 0.00001 0.00006 -0.00001 0.00000 0.00000 0.00003 0.00016 0.00003 -0.00007 0.00000 0.00000 0.00004 0.00009 -0.00027 -0.00025 0.00001 -0.00028 0.00040 -0.00012 -0.00032 -0.00013 -0.00030 0.00054 0.00048 -0.00011 0.00015 -0.00017 -0.00018 -0.00016 -0.00008 0.00010 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00014 0.00012 -0.00002 -0.00007 0.00009 -0.00002 -0.00011 0.00013 0.00002 0.00004 -0.00005 0.00006 0.00009 -0.00015 0.00002 -0.00015 0.00038 -0.00006 -0.00020 0.00002 -0.00003 0.00005 0.00001 0.00011 -0.00003 -0.00011 0.00061 0.00063 0.00046 0.00070 0.00082 0.00019 0.00060 -0.00026 0.00015 -0.00092 -0.00098 -0.00056 -0.00096 -0.00102 -0.00060 -0.00068 -0.00074 -0.00031 0.00018 0.00040 0.00006 0.00028 -0.00015 0.00003 -0.00004 0.00014 0.00011 0.00012 0.00021 0.00022 -0.00008 0.00011 -0.00018 0.00001 -0.00021 -0.00023 -0.00011 -0.00013 -0.00010 -0.00011 -0.00031 -0.00032 0.00005 -0.00015 -0.00013 -0.00033 -0.00044 -0.00061 -0.00047 -0.00042 -0.00059 -0.00045 -0.00324 -0.00310 -0.00320 -0.00302 -0.00288 -0.00298 -0.00289 -0.00274 -0.00284 2.85337 2.86190 2.78860 2.64492 2.39631 2.82614 2.85755 2.07283 2.07311 2.07095 2.09480 2.09371 2.68040 2.68403 2.68152 2.69452 2.83366 2.66484 2.06691 2.64615 2.06764 2.06914 2.06910 2.90031 2.90632 2.09678 2.09686 2.08492 2.08782 2.08484 2.05471 1.98320 1.99634 2.11182 2.07360 2.01994 2.00188 2.00334 2.08032 2.08351 2.02601 1.85751 1.91744 1.93036 1.92969 1.92566 1.90307 2.17155 2.01222 2.09941 2.06593 2.14721 2.07005 2.08136 2.11647 2.08535 2.08911 2.07062 2.12347 2.11697 2.09893 2.06728 2.11359 2.05762 2.11197 2.10295 2.10707 2.07316 1.97556 1.89249 1.89287 1.92704 1.92687 1.84385 1.93579 1.93006 1.93553 1.89681 1.86673 1.89718 -3.11401 -1.02440 1.07729 -0.02334 3.12050 0.03509 2.70866 -2.67541 -0.00184 -2.86096 1.34059 -0.76602 -1.66262 2.53893 0.43232 1.06040 -1.02124 -3.12785 -3.13753 0.00092 0.00171 3.14016 3.13782 -0.00337 -0.00163 3.14037 -0.00006 -3.14134 3.14074 -0.00054 0.00015 -3.14065 -3.14069 0.00170 3.13992 -0.00247 -0.00246 3.13833 -0.00086 3.14043 -3.13937 0.00192 0.00069 3.14146 -3.14132 -0.00055 0.00041 2.14487 -2.14410 -3.14038 -0.99592 0.99829 1.04235 -3.13515 -1.02918 -1.08285 1.02283 3.12880 -3.11526 -1.00959 1.09639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000027 0.006568 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.250093e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 4 5 6 7 13 5 6 16 17 18 19 20 9 10 11 12 13 11 21 12 22 23 24 14 15 25 26 27 28 29 1.5099 1.5143 1.4757 1.3997 1.2682 1.4954 1.5122 1.0969 1.0971 1.0959 1.1085 1.1079 1.4184 1.4203 1.419 1.4259 1.4994 1.4102 1.0938 1.4003 1.0942 1.0949 1.0949 1.5348 1.5379 1.1096 1.1096 1.1033 1.1048 1.1032 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 1 1 5 5 6 1 1 4 4 17 2 2 2 4 4 19 2 2 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 3 3 8 13 13 13 15 15 25 14 14 14 27 27 28 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 6 16 6 16 16 17 18 17 18 18 4 19 20 19 20 20 9 10 10 12 13 13 11 21 21 12 22 22 9 23 23 10 24 24 8 14 14 15 25 26 25 26 26 27 28 29 28 29 29 117.7214 113.6445 114.3959 120.9976 118.8247 115.7111 114.706 114.8013 119.2012 119.3933 116.0505 106.4 109.8678 110.5931 110.5724 110.3421 109.047 124.4255 115.2856 120.2888 118.3678 123.0252 118.607 119.2515 121.2733 119.4749 119.6982 118.6413 121.6604 121.2946 120.266 118.4394 121.099 117.8909 121.0101 120.4869 120.7211 118.792 113.1901 108.4403 108.4319 110.4149 110.4128 105.644 110.9139 110.5818 110.8972 108.6729 106.9572 108.7063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 6 16 16 1 1 1 5 5 5 16 16 16 2 2 10 10 2 2 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 21 21 7 7 22 22 3 3 3 8 8 8 13 13 13 25 25 25 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 19 20 9 10 17 18 17 18 2 19 20 2 19 20 2 19 20 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 3 14 3 14 8 23 8 23 8 24 8 24 15 25 26 15 25 26 27 28 29 27 28 29 27 28 -178.4545 -58.7301 61.6982 -1.3775 178.7447 1.9996 155.1604 -153.2749 -0.114 -163.8679 76.8664 -43.8579 -95.2059 145.5285 24.8041 60.7954 -58.4702 -179.1946 -179.7777 0.0297 0.0943 179.9017 179.7922 -0.1948 -0.0911 179.922 -0.0096 -179.9926 179.9393 -0.0437 0.0133 -179.9522 -179.9378 0.0966 179.9166 -0.128 -0.1346 179.8207 -0.0439 179.9394 -179.8548 0.1285 0.0366 180.0011 -179.9768 -0.0123 0.0484 122.9268 -122.8212 -179.9069 -57.0285 57.2235 59.9085 -179.4535 -58.7844 -61.8694 58.7686 179.4377 -178.3261 -57.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,14,11,12,9,10,6,5,8,7,4,13,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;;s7;s7;s8s9;s8s10;s3s8;s13;s14;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557951 0.000000 9.689211 6.279673 0.000000 1.460920 2.320369 8.587949 0.000000 1.464558 3.701144 9.897506 1.501745 0.000000 2.501488 1.460365 7.366654 1.513205 2.619818 0.000000 4.758341 1.372003 4.972023 3.626652 4.943533 2.431617 0.000000 7.444621 4.151701 2.354464 6.397629 7.664829 5.088844 2.785460 0.000000 5.262766 2.465625 4.787729 4.339965 5.467308 2.880864 1.401541 2.435012 0.000000 5.817873 2.316540 4.152484 4.610523 5.999074 3.674389 1.412141 2.436320 2.459728 0.000000 6.641303 3.701344 3.630715 5.719342 6.860957 4.276026 2.403992 1.399305 1.397738 2.811945 0.000000 7.074568 3.596438 2.767248 5.915066 7.276453 4.830836 2.403786 1.413613 2.812498 1.386099 2.427583 0.000000 8.918767 5.639584 1.214245 7.889707 9.147728 6.567799 4.276480 1.492456 3.824600 3.771305 2.547136 2.481281 0.000000 9.571468 6.555192 2.394394 8.669959 9.830977 7.243101 5.192058 2.571124 4.366764 5.004411 2.970356 3.848063 1.517063 0.000000 11.069427 7.996248 2.756729 10.155408 11.338442 8.746362 6.625552 3.895175 5.877011 6.272201 4.481206 4.994200 2.518434 1.523611 0.000000 2.159643 2.329592 8.495072 1.099458 2.270660 2.209095 3.693436 6.453556 4.695615 4.371885 6.000139 5.743847 7.931801 8.870188 10.307125 0.000000 2.153285 4.139877 10.082292 2.265761 1.087233 2.862818 5.219378 7.800825 5.491867 6.403071 6.857487 7.588031 9.250040 9.797195 11.315148 3.207163 0.000000 2.155132 4.458769 10.691188 2.259446 1.088557 3.577904 5.767566 8.523210 6.422669 6.690050 7.807552 8.015710 10.010065 10.771586 12.266222 2.619373 1.828298 0.000000 2.585876 2.107064 7.411516 2.177792 3.158154 1.107040 2.709868 5.092483 2.803902 4.016643 4.143321 5.026021 6.521762 7.041361 8.547190 2.908288 3.300824 4.185398 0.000000 3.150615 2.090912 7.425361 2.198072 2.817929 1.103531 2.737303 5.144680 2.878213 4.023358 4.217147 5.049871 6.576607 7.152943 8.661875 2.984423 2.693174 3.776818 1.821804 0.000000 4.836793 2.776657 5.742875 4.112757 5.032265 2.603630 2.177580 3.412269 1.083988 3.448084 2.152911 3.896453 4.697508 4.985892 6.508660 4.706112 4.888767 6.060101 2.328232 2.432136 0.000000 5.811308 2.498880 4.824224 4.559703 5.965148 3.958825 2.167698 3.433668 3.435492 1.088050 3.899689 2.167942 4.648828 5.976329 7.160618 4.071327 6.521395 6.506929 4.443771 4.425646 4.336655 0.000000 7.227063 4.598378 3.992895 6.427974 7.450102 4.931818 3.388631 2.168202 2.144211 3.903446 1.091541 3.423671 2.793117 2.616086 4.117524 6.835985 7.313182 8.447638 4.663962 4.751707 2.456253 4.991094 0.000000 7.956278 4.475097 2.421099 6.767083 8.153104 5.798830 3.408368 2.165076 3.909208 2.159596 3.413517 1.096953 2.647375 4.151152 5.022215 6.465139 8.530503 8.821025 6.037478 6.050506 4.993087 2.516761 4.321116 0.000000 9.464810 6.533382 3.097626 8.551059 9.594921 7.081843 5.208486 2.851439 4.232601 5.216308 2.893382 4.197756 2.155940 1.109581 2.168120 8.850299 9.451736 10.547060 6.931055 6.827073 4.708940 6.234057 2.315298 4.645209 0.000000 9.214411 6.450345 3.131530 8.453031 9.613001 7.020292 5.133026 2.806398 4.199642 5.117768 2.889274 4.108045 2.158576 1.109497 2.168450 8.706984 9.576839 10.594441 6.655982 7.018482 4.698834 6.120103 2.394084 4.547050 1.774564 0.000000 11.541231 8.317032 2.675311 10.526339 11.697845 9.143173 6.951947 4.198492 6.307882 6.478333 4.931862 5.157412 2.765656 2.177475 1.099136 10.631934 11.678137 12.582687 9.067093 8.994642 6.999777 7.301750 4.672300 5.046549 2.548756 3.091965 0.000000 11.633221 8.720788 3.841885 10.793551 11.912688 9.341788 7.363037 4.733937 6.465073 7.157109 5.082006 5.938537 3.476517 2.178582 1.094343 11.030774 11.811338 12.878526 9.068281 9.203923 6.958449 8.095242 4.507516 6.057430 2.501523 2.523493 1.776755 0.000000 11.346894 8.269229 2.761096 10.459688 11.721137 9.105139 6.912916 4.189425 6.293167 6.427109 4.935948 5.116573 2.795591 2.178061 1.098481 10.531474 11.782961 12.633018 8.865629 9.145471 6.993124 7.237222 4.706512 4.997969 3.091620 2.527691 1.757013 1.775709 0.000000 2.4182876 0.1910894 0.1800541 -9.97411 -9.97110 -9.95940 -9.92174 -9.91821 -9.91113 -9.91057 -9.91020 -9.90076 -9.87680 -1.00601 -0.99709 -0.97287 -0.79681 -0.72734 -0.70550 -0.69647 -0.67048 -0.61222 -0.59298 -0.57738 -0.55999 -0.54438 -0.50673 -0.48943 -0.45937 -0.45187 -0.44338 -0.43190 -0.42262 -0.41619 -0.40776 -0.39258 -0.37480 -0.36529 -0.36010 -0.35688 -0.35093 -0.33815 -0.32743 -0.32047 -0.31273 -0.29831 -0.29751 -0.29326 -0.27825 -0.24288 -0.22552 -0.20898 -0.19861 -0.07981 -0.04747 0.00495 0.01930 0.03141 0.05619 0.07248 0.08410 0.09180 0.10350 0.10837 0.11008 0.12510 0.14400 0.14614 0.15574 0.16458 0.16756 0.17326 0.17357 0.18562 0.18916 0.19541 0.19882 0.20405 0.20709 0.21314 0.24329 0.24835 0.25967 0.26873 0.27559 0.27927 0.28500 0.28850 0.29528 0.30681 0.31064 0.31360 0.31980 0.33175 0.33495 0.34061 0.35358 0.35760 0.36174 0.36278 0.37378 0.38514 0.39644 0.40270 0.41245 0.42278 0.43064 0.43227 0.43666 0.45923 0.47084 0.48033 0.49009 0.50394 0.51462 0.54926 0.56488 0.61090 0.62750 0.62857 0.65235 0.66440 0.68037 0.69864 0.71616 0.75556 0.78497 0.79342 0.81896 0.84351 0.85549 0.86230 0.89030 0.90762 0.90915 0.91165 0.92544 0.95184 0.96271 1.01707 1.03477 1.04621 1.06711 1.08285 1.09195 1.10527 1.12059 1.13103 1.13837 1.15061 1.16802 1.19774 1.24704 1.28867 1.32145 1.33660 1.40896 1.47824 1.59185 1.66904 1.79413 22.28946 22.40222 22.50708 22.53348 22.56354 22.56749 22.59463 22.60449 22.66966 22.68930 22.72911 22.79188 41.47535 41.55172 41.55418 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 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1.17436 0.81391 0.75065 0.57971 0.92867 0.93646 0.75804 0.03625 0.13957 0.23060 1.17439 0.81399 0.75553 0.54505 0.94121 0.93407 0.73951 0.09270 0.12899 0.21067 1.17455 0.81375 0.79223 0.31321 0.92309 0.89730 0.67759 0.03806 0.07513 0.17130 1.17422 0.81417 0.72482 0.63095 0.88924 0.89142 0.91507 0.08834 0.16738 0.19306 1.17420 0.81434 0.72372 0.68910 0.85879 0.93064 0.93408 0.12920 0.20358 0.24308 0.51035 0.22277 0.51900 0.25552 0.51797 0.24937 0.50961 0.24811 0.51483 0.26450 0.51979 0.22753 0.51364 0.22520 0.51946 0.23416 0.50935 0.21265 0.50858 0.26402 0.50850 0.25876 0.51044 0.25639 0.51520 0.27107 0.51137 0.25941 2.5462 2.4172 2.3160 4.2059 -97.1631 -84.7039 -91.2905 -12.4465 10.3970 3.7669 -6.1106 6.3486 -0.2380 -12.4465 10.3970 3.7669 86.3255 -5.2797 33.9146 14.1676 18.6936 81.5984 -3.9826 -0.9479 8.6312 11.5419 -6980.4602 -552.4421 -186.7972 -240.7852 432.7601 92.6799 -27.7252 96.7504 -44.9888 -1249.1779 -1208.0931 -128.5667 42.7312 28.2508 34.0899 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:15,14,11,12,9,10,6,5,8,7,4,13,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;;s7;s7;s8s9;s8s10;s3s8;s13;s14;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755354 0.000000 10.000869 6.422362 0.000000 1.509910 2.392640 8.783848 0.000000 1.514294 3.355798 9.625164 1.495424 0.000000 2.529455 1.475722 7.488975 1.512222 2.617705 0.000000 4.954906 1.399700 5.076944 3.708801 4.642678 2.461423 0.000000 7.663251 4.237022 2.405359 6.518870 7.405330 5.152007 2.840441 0.000000 5.341483 2.493123 4.871226 4.373791 5.317787 2.891392 1.418375 2.465959 0.000000 6.130725 2.382160 4.230120 4.763688 5.604209 3.736506 1.420303 2.460983 2.461937 0.000000 6.743882 3.753727 3.703241 5.775267 6.689912 4.300645 2.440303 1.419000 1.410167 2.823791 0.000000 7.373145 3.676169 2.829945 6.066779 6.910891 4.898920 2.438969 1.425892 2.829415 1.400251 2.443242 0.000000 9.136038 5.733972 1.268186 8.015140 8.886357 6.632043 4.339051 1.499356 3.856797 3.814020 2.565295 2.515652 0.000000 9.746427 6.667181 2.439760 8.785579 9.664452 7.316498 5.281417 2.611548 4.425861 5.072232 3.015915 3.908630 1.534762 0.000000 11.279534 8.131580 2.806907 10.297705 11.164588 8.839347 6.735113 3.953948 5.952154 6.365448 4.542444 5.079850 2.565036 1.537872 0.000000 2.202545 2.719998 9.023179 1.096905 2.240806 2.220196 4.051161 6.847556 4.868099 4.929509 6.226563 6.267178 8.335745 9.192591 10.679213 0.000000 2.210286 3.480599 9.368199 2.245145 1.097072 2.830059 4.583186 7.177489 5.150604 5.539159 6.452293 6.757575 8.614099 9.343724 10.823327 3.167915 0.000000 2.210510 4.108273 10.387043 2.246334 1.095910 3.570197 5.454705 8.245517 6.272092 6.261754 7.632578 7.616526 9.728841 10.592838 12.076060 2.562161 1.860267 0.000000 2.936720 2.125634 7.513098 2.166465 3.471671 1.108473 2.747502 5.156516 2.836254 4.066400 4.180725 5.084798 6.583388 7.137872 8.662041 2.575661 3.801671 4.386045 0.000000 2.680455 2.134347 7.559326 2.163144 2.724041 1.107937 2.779427 5.199181 2.868100 4.104199 4.217914 5.127680 6.627155 7.177528 8.702771 3.121119 2.528217 3.797568 1.804941 0.000000 4.792670 2.786143 5.832562 4.088262 5.018144 2.585611 2.195171 3.449290 1.093758 3.460433 2.168573 3.923091 4.731898 5.042364 6.578818 4.702575 4.852245 6.048835 2.349154 2.365070 0.000000 6.200603 2.560880 4.900679 4.750287 5.495577 4.033635 2.168916 3.461514 3.442473 1.094152 3.917648 2.183165 4.698032 6.050681 7.262756 4.764284 5.515919 5.980881 4.497792 4.531689 4.352845 0.000000 7.254114 4.643556 4.062996 6.451045 7.350931 4.941481 3.424965 2.186015 2.158267 3.918638 1.094943 3.443161 2.805367 2.650729 4.165534 6.964964 7.070651 8.350600 4.691136 4.724174 2.469809 5.012360 0.000000 8.300380 4.557910 2.466277 6.940280 7.737205 5.872829 3.440434 2.166261 3.924072 2.176992 3.425817 1.094921 2.678753 4.205614 5.107893 7.061080 7.589900 8.358464 6.095539 6.139774 5.017631 2.538655 4.337439 0.000000 9.432370 6.576731 3.156446 8.585262 9.343557 7.100076 5.237900 2.851331 4.255352 5.212817 2.916666 4.193630 2.159612 1.109555 2.187823 9.114681 8.919832 10.309568 6.992163 6.797627 4.740845 6.229912 2.372557 4.632722 0.000000 9.492494 6.581543 3.155856 8.578433 9.573402 7.097630 5.241205 2.852619 4.257379 5.215974 2.917601 4.196111 2.159571 1.109650 2.187868 8.939233 9.343438 10.525281 6.756409 7.024730 4.743371 6.233279 2.371647 4.634808 1.768178 0.000000 11.659649 8.434489 2.771198 10.654762 11.414360 9.225855 7.044940 4.254491 6.375682 6.553133 4.994525 5.229476 2.833037 2.189443 1.103296 11.071548 11.000005 12.296484 9.172359 9.037779 7.065406 7.380763 4.734270 5.119734 2.551365 3.108522 0.000000 11.779819 8.835329 3.901440 10.896416 11.763066 9.406627 7.457455 4.785243 6.522789 7.239915 5.127733 6.018104 3.518854 2.186393 1.104831 11.323194 11.399941 12.718461 9.163006 9.202766 7.006933 8.188983 4.537865 6.142016 2.527280 2.520463 1.794003 0.000000 11.707024 8.433321 2.755060 10.646101 11.600586 9.221534 7.042307 4.248704 6.375000 6.547254 4.993186 5.221685 2.824075 2.189178 1.103227 10.923073 11.344334 12.474332 8.992121 9.209050 7.067378 7.373790 4.735578 5.108802 3.108378 2.558312 1.773238 1.794322 0.000000 2.2629602 0.1888736 0.1772548 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 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= 6042 LenP2D= 19963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.36D-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 -690.130669411295 -690.149081130249 -0.018411718954 -690.312364735437 -0.163283605189 -690.352271826917 -0.039907091479 -690.385636514348 -0.033364687431 -690.387083683941 -0.001447169593 -690.387262760944 -0.000179077003 -690.387286497924 -0.000023736980 -690.387290788443 -0.000004290519 -690.387373396794 -0.000082608352 -690.387373358877 0.000000037917 -690.387373512777 -0.000000153900 -690.387373547682 -0.000000034904 -690.387373555664 -0.000000007982 -690.387373556322 -0.000000000658 -690.387373556362 -0.000000000040 -690.387373556344 0.000000000018 -690.387373556 17 6.878487694980e+02 -3.429505664760e+03 1.142216417342e+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. 1.00173537e+00 9.50988284e-01 9.11179966e-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 0.011283101 0.018331995 -0.031563845 0.009354046 -0.002438548 -0.001093236 -0.044686842 -0.062028649 -0.008135091 -0.002559341 -0.001565252 0.009261188 0.006621997 -0.007578622 0.009319797 -0.002748807 -0.008255076 -0.001788313 -0.000649247 -0.011259402 -0.001958117 -0.007761201 -0.004440948 -0.000804029 0.002040049 0.003238205 0.000728496 -0.003776726 0.000789341 0.000185814 -0.002231937 0.010600839 0.002044421 -0.005222496 -0.011030695 -0.002402459 0.042307311 0.054515971 0.007200866 -0.004144591 0.009643842 0.001002181 -0.006635577 -0.002361056 0.000304215 -0.000364799 0.000918912 0.003894608 -0.003950583 0.003889438 0.006717668 0.003034503 -0.005774460 0.001986126 0.003147201 0.001824479 0.001067618 0.001470404 0.004023403 0.001891237 0.004429903 0.004735051 0.001421806 0.002943997 -0.002225188 -0.000640222 -0.001267937 0.001767523 0.000318278 -0.000561578 0.002111402 0.000552160 0.001387558 -0.000279717 -0.000633674 0.001577583 -0.000759301 0.001098251 -0.000518213 -0.001849787 0.002456089 -0.001999103 0.006497469 0.001067094 -0.000518677 -0.001041169 -0.003498927 0.062028649 0.012521034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.401569019677 -690.401634224677 -0.000065205001 -690.401624863840 0.000009360837 -690.401624172936 0.000000690904 -690.401625174906 -0.000001001970 -690.401625181959 -0.000000007053 -690.401625212575 -0.000000030616 -690.401625214737 -0.000000002162 -690.401625214868 -0.000000000131 -690.401625214867 0.000000000002 -690.401625214899 -0.000000000033 -690.401625215 11 6.870699519760e+02 -3.408142359794e+03 1.131991604471e+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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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 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 1.13277 0.85892 0.98095 0.96379 1.13993 1.04062 1.11612 0.38109 0.33915 0.34156 1.13234 0.85934 0.94546 0.90706 0.98756 1.13736 1.30324 0.19751 0.32673 0.46042 1.13254 0.85915 0.97582 0.86783 1.25902 1.14633 0.95858 0.38113 0.28760 0.36153 1.17441 0.81402 0.76314 0.53304 0.81918 0.81106 0.93586 0.00686 0.08980 0.10584 1.17442 0.81422 0.76763 0.60008 0.91575 0.78031 0.89505 0.16382 0.12334 0.11399 1.17440 0.81412 0.75091 0.63353 0.81946 0.79835 0.97824 0.03851 0.10346 0.20481 1.17449 0.81400 0.78013 0.30651 0.76421 0.96324 0.79476 -0.04651 -0.09204 0.19292 1.17435 0.81388 0.75084 0.47549 0.89988 0.91281 0.79910 -0.09772 -0.26127 0.23504 1.17430 0.81409 0.74430 0.53827 0.92578 0.91286 0.80427 0.05061 0.11258 0.28129 1.17434 0.81408 0.74828 0.56264 0.92260 0.92508 0.78307 0.04863 0.14797 0.24599 1.17439 0.81393 0.75035 0.59491 0.92033 0.94275 0.74207 0.04382 0.13129 0.23904 1.17441 0.81401 0.75630 0.55353 0.93187 0.94547 0.72373 0.09147 0.12811 0.21506 1.17465 0.81378 0.79086 0.36045 0.90739 0.88369 0.66015 0.03168 0.07189 0.18481 1.17425 0.81418 0.72445 0.64003 0.88484 0.88089 0.91504 0.09228 0.16665 0.18741 1.17423 0.81436 0.72350 0.69494 0.84962 0.92538 0.93324 0.12831 0.19790 0.24396 0.51492 0.23245 0.51293 0.26383 0.51305 0.25606 0.51184 0.25868 0.51123 0.26745 0.51595 0.23351 0.51096 0.23383 0.51753 0.23870 0.50911 0.21015 0.50850 0.26217 0.50846 0.26228 0.50891 0.26061 0.51091 0.28156 0.50880 0.25985 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 -0.294895 -0.257015 -0.229508 -0.053197 -0.348619 -0.315784 0.348284 0.297608 -0.358336 -0.372687 -0.352870 -0.333962 0.120661 -0.480037 -0.685433 0.252627 0.223245 0.230892 0.229479 0.221320 0.250544 0.255205 0.243777 0.280739 0.229330 0.229263 0.230487 0.207532 0.231351 0.00000 8.61408078e-01 6.84760074e-01 1.79144274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1895 1.7405 0.4553 2.8338 -104.0695 -86.6304 -87.7727 -19.5476 2.7286 0.4926 -11.2453 6.1938 5.0515 -19.5476 2.7286 0.4926 25.7367 -12.1821 20.7779 0.4544 -21.5840 27.9754 16.9452 -1.5231 4.8904 0.6626 -7517.2139 -589.6206 -167.8223 -551.3352 193.1013 60.2410 -11.6701 57.1527 -16.1434 -1332.5965 -1103.3323 -137.9903 7.1686 19.0017 29.7988 0 -690.4016252 3.928E-9 5.514E-5 -8.3606262,4.6049456,3.7556806,-14.5331313,2.0286428,0.3662505 C01 [X(C12H14O3)] 0.8614081 0.6847601 0.1791443 @ 0.000018911 0.000069301 -0.000051589 -0.000072720 0.000085291 -0.000030048 0.000100659 0.000156970 -0.000008069 -0.000036348 0.000007646 -0.000088319 0.000012062 -0.000094961 0.000188941 0.000012081 -0.000090583 0.000076933 0.000083080 -0.000028943 -0.000007686 0.000114599 0.000020264 -0.000008253 -0.000014932 0.000006511 0.000007707 -0.000003660 -0.000018625 -0.000013229 0.000002760 -0.000000677 0.000003907 -0.000051315 0.000019169 0.000017532 -0.000211207 -0.000214481 0.000037563 0.000078654 0.000036635 -0.000005742 -0.000046250 0.000009238 0.000013260 0.000034171 0.000004062 0.000018050 -0.000013879 0.000017178 -0.000039024 0.000002150 0.000020006 -0.000063092 -0.000023212 0.000016700 -0.000013263 0.000017679 0.000008561 -0.000005378 0.000015482 -0.000006930 -0.000017344 0.000007960 0.000010162 0.000001525 -0.000006276 -0.000008813 0.000007217 0.000006595 0.000001622 -0.000009606 -0.000001340 -0.000003791 -0.000006219 -0.000027470 -0.000017171 0.000001010 0.000008656 -0.000014191 -0.000011014 -0.000004416 -0.000008437 0.000010065 -0.000002475 0.000018288 -0.000005834 192.12659999999994 AuxInfo=1/0/N:15,14,11,12,9,10,6,5,8,7,4,13,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;;s7;s7;s8s9;s8s10;s3s8;s13;s14;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000251827 EM64L-G09RevD.01 8-Feb-2018 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:15,14,11,12,9,10,6,5,8,7,4,13,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;;s7;s7;s8s9;s8s10;s3s8;s13;s14;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26706.inp" -scrdir="/scratch/" chk=000251827-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 000251827 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| 0.000249 0.000059 0.019708 0.005929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.6792017490 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:15,14,11,12,9,10,6,5,8,7,4,13,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;;s7;s7;s8s9;s8s10;s3s8;s13;s14;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755354 0.000000 10.000869 6.422362 0.000000 1.509910 2.392640 8.783848 0.000000 1.514293 3.355797 9.625164 1.495424 0.000000 2.529455 1.475722 7.488975 1.512221 2.617704 0.000000 4.954906 1.399699 5.076944 3.708800 4.642677 2.461423 0.000000 7.663251 4.237022 2.405359 6.518870 7.405330 5.152007 2.840442 0.000000 5.341482 2.493122 4.871227 4.373790 5.317786 2.891391 1.418374 2.465959 0.000000 6.130726 2.382160 4.230121 4.763688 5.604209 3.736507 1.420303 2.460983 2.461936 0.000000 6.743882 3.753726 3.703241 5.775266 6.689912 4.300646 2.440302 1.419000 1.410167 2.823791 0.000000 7.373145 3.676169 2.829946 6.066778 6.910891 4.898920 2.438969 1.425892 2.829415 1.400250 2.443241 0.000000 9.136038 5.733972 1.268187 8.015139 8.886357 6.632043 4.339051 1.499356 3.856797 3.814020 2.565294 2.515652 0.000000 9.746427 6.667181 2.439760 8.785578 9.664451 7.316498 5.281417 2.611547 4.425861 5.072232 3.015914 3.908630 1.534762 0.000000 11.279534 8.131579 2.806907 10.297705 11.164588 8.839347 6.735114 3.953948 5.952154 6.365448 4.542444 5.079850 2.565036 1.537873 0.000000 2.202545 2.719998 9.023179 1.096905 2.240806 2.220196 4.051161 6.847556 4.868099 4.929510 6.226563 6.267177 8.335744 9.192591 10.679213 0.000000 2.210286 3.480599 9.368199 2.245144 1.097072 2.830058 4.583185 7.177489 5.150603 5.539158 6.452293 6.757574 8.614099 9.343723 10.823327 3.167915 0.000000 2.210511 4.108273 10.387043 2.246335 1.095910 3.570197 5.454705 8.245517 6.272092 6.261754 7.632578 7.616526 9.728841 10.592838 12.076060 2.562161 1.860267 0.000000 2.936721 2.125634 7.513098 2.166465 3.471671 1.108473 2.747501 5.156516 2.836254 4.066400 4.180724 5.084797 6.583388 7.137871 8.662041 2.575662 3.801671 4.386045 0.000000 2.680456 2.134347 7.559326 2.163144 2.724041 1.107937 2.779426 5.199181 2.868099 4.104199 4.217913 5.127679 6.627155 7.177527 8.702771 3.121120 2.528216 3.797569 1.804942 0.000000 4.792670 2.786143 5.832562 4.088262 5.018143 2.585611 2.195171 3.449290 1.093758 3.460433 2.168573 3.923091 4.731897 5.042363 6.578818 4.702575 4.852244 6.048836 2.349154 2.365069 0.000000 6.200603 2.560880 4.900680 4.750286 5.495577 4.033634 2.168916 3.461514 3.442472 1.094152 3.917648 2.183165 4.698032 6.050681 7.262756 4.764283 5.515918 5.980880 4.497791 4.531689 4.352845 0.000000 7.254114 4.643555 4.062996 6.451044 7.350931 4.941481 3.424965 2.186015 2.158267 3.918638 1.094943 3.443160 2.805367 2.650729 4.165535 6.964964 7.070651 8.350600 4.691135 4.724174 2.469809 5.012360 0.000000 8.300381 4.557910 2.466277 6.940279 7.737205 5.872829 3.440434 2.166260 3.924071 2.176992 3.425817 1.094921 2.678753 4.205614 5.107892 7.061080 7.589899 8.358464 6.095539 6.139774 5.017631 2.538656 4.337438 0.000000 9.432370 6.576731 3.156446 8.585261 9.343556 7.100075 5.237900 2.851330 4.255352 5.212816 2.916666 4.193630 2.159612 1.109555 2.187824 9.114680 8.919832 10.309568 6.992162 6.797626 4.740844 6.229911 2.372557 4.632721 0.000000 9.492494 6.581543 3.155856 8.578433 9.573401 7.097630 5.241205 2.852619 4.257379 5.215974 2.917601 4.196111 2.159571 1.109649 2.187868 8.939233 9.343438 10.525281 6.756409 7.024729 4.743371 6.233279 2.371646 4.634807 1.768178 0.000000 11.659650 8.434489 2.771198 10.654762 11.414360 9.225856 7.044940 4.254491 6.375683 6.553133 4.994526 5.229476 2.833038 2.189443 1.103297 11.071548 11.000005 12.296484 9.172360 9.037779 7.065406 7.380764 4.734270 5.119734 2.551366 3.108522 0.000000 11.779819 8.835329 3.901440 10.896415 11.763066 9.406627 7.457454 4.785242 6.522790 7.239915 5.127733 6.018104 3.518854 2.186392 1.104831 11.323193 11.399941 12.718461 9.163005 9.202765 7.006932 8.188983 4.537865 6.142015 2.527280 2.520463 1.794003 0.000000 11.707024 8.433320 2.755060 10.646100 11.600585 9.221533 7.042307 4.248704 6.375001 6.547254 4.993186 5.221684 2.824075 2.189179 1.103226 10.923072 11.344334 12.474332 8.992120 9.209049 7.067377 7.373790 4.735578 5.108801 3.108378 2.558312 1.773238 1.794322 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:15,14,11,12,9,10,6,5,8,7,4,13,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:29OOO1CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2;;s7;s7;s8s9;s8s10;s3s8;s13;s14;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2629607 0.1888736 0.1772548 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= 6042 LenP2D= 19963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.36D-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 -690.153072717448 -690.135269770550 0.017802946898 -690.313153269515 -0.177883498965 -690.353733498231 -0.040580228716 -690.398879547508 -0.045146049277 -690.401153772110 -0.002274224601 -690.401543880485 -0.000390108375 -690.401587185642 -0.000043305157 -690.401593991404 -0.000006805762 -690.401609762403 -0.000015771000 -690.401609727974 0.000000034429 -690.401609920321 -0.000000192347 -690.401609988011 -0.000000067691 -690.401610002480 -0.000000014469 -690.401610004711 -0.000000002230 -690.401610004758 -0.000000000048 -690.401610004775 -0.000000000017 -690.401610004776 -0.000000000001 -690.401610005 18 6.870700381987e+02 -3.408142642521e+03 1.131991792568e+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=129782562. 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= 4.84D+02 1.80D+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= 2.15D+02 2.21D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 5.81D-01 6.72D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.66D-04 1.57D-03. 61 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 2.81D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.77D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.30D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.931 1.501 127.738 -0.559 1.583 81.931 378.170 28.000 268.491 4.373 6.392 132.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.400S Thu Feb 8 14:52:32 2018 -18.81366 -18.79066 -18.74762 -9.98549 -9.98386 -9.97781 -9.97517 -9.96411 -9.92807 -9.92440 -9.92043 -9.91816 -9.91761 -9.90647 -9.88142 -0.99146 -0.97650 -0.94195 -0.79295 -0.72414 -0.70294 -0.69458 -0.67301 -0.61922 -0.59563 -0.57423 -0.56126 -0.54198 -0.50343 -0.48956 -0.47261 -0.44895 -0.43526 -0.42609 -0.41492 -0.41184 -0.40901 -0.39154 -0.37297 -0.36436 -0.35822 -0.35459 -0.34786 -0.33204 -0.32790 -0.32092 -0.31183 -0.30003 -0.29799 -0.29126 -0.28334 -0.24355 -0.23158 -0.21258 -0.19832 -0.08949 -0.05277 -0.00477 -0.00288 0.01918 0.06677 0.07969 0.08400 0.08847 0.09355 0.09837 0.10070 0.11594 0.13610 0.13932 0.14852 0.15318 0.15723 0.16495 0.16644 0.17970 0.18133 0.19340 0.19378 0.19743 0.20501 0.21294 0.23402 0.24468 0.25375 0.26170 0.27286 0.27427 0.27479 0.27879 0.28901 0.29477 0.30734 0.30893 0.31887 0.31970 0.32950 0.33582 0.34935 0.35140 0.35757 0.35847 0.36828 0.37873 0.38842 0.39655 0.40531 0.41585 0.42283 0.42563 0.44118 0.45563 0.46174 0.46756 0.47790 0.48763 0.50763 0.52325 0.54672 0.59838 0.60915 0.63198 0.63901 0.64853 0.66883 0.70782 0.74101 0.75997 0.78094 0.78314 0.81746 0.82691 0.83980 0.86044 0.88767 0.89986 0.90333 0.91668 0.93313 0.95116 0.96058 0.99456 1.02694 1.03572 1.05312 1.07272 1.08198 1.09029 1.09915 1.10558 1.13192 1.13982 1.18565 1.20881 1.24458 1.28485 1.31734 1.33022 1.39963 1.46670 1.58695 1.66827 1.77508 22.28089 22.39923 22.49640 22.53466 22.55811 22.56248 22.58691 22.59882 22.65881 22.67676 22.71497 22.77121 41.45689 41.54097 41.54908 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 -0.294886 -0.256996 -0.229539 -0.053227 -0.348597 -0.315809 0.348142 0.297607 -0.358237 -0.372669 -0.352774 -0.333948 0.120712 -0.480019 -0.685461 0.252629 0.223248 0.230881 0.229491 0.221324 0.250530 0.255201 0.243742 0.280713 0.229316 0.229247 0.230486 0.207538 0.231355 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 -0.294886 -0.256996 -0.229539 0.199402 0.105531 0.135006 0.348142 0.297607 -0.107706 -0.117468 -0.109032 -0.053234 0.120712 -0.021457 -0.016081 0.00000 -8.42998110e-01 -7.13571920e-01 1.51698807e-01 2.26931283e+02 1.50100913e+00 1.27738132e+02 -5.58779945e-01 1.58269116e+00 8.19312180e+01 -6.0394 -1.6877 -0.0003 0.0007 0.0008 6.5597 30.1400 42.2933 56.7240 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 30.0568 42.2694 56.7230 77.4924 79.3773 100.9487 135.3042 150.2980 194.3043 216.8627 262.0622 285.5746 300.9268 364.8123 407.8298 415.3707 462.5613 485.7913 487.7241 567.5640 607.9943 628.0940 709.4932 731.9277 749.7434 795.8323 798.8336 811.0610 821.6345 858.9869 898.6166 944.0413 948.4670 963.7846 982.1473 997.7847 1002.2251 1017.2188 1028.8450 1068.1287 1090.3858 1097.4891 1114.0665 1118.2219 1139.8355 1181.2307 1212.5727 1230.5244 1231.1272 1239.6849 1246.1027 1302.1450 1331.0262 1350.5123 1377.2068 1397.1941 1415.6961 1428.5170 1439.7781 1469.0161 1471.8305 1478.1050 1483.9678 1498.2253 1559.8153 1595.1305 1619.0994 2966.7553 2972.3811 2997.3208 3013.4297 3037.5730 3072.7774 3092.8241 3101.8479 3118.2309 3143.1861 3151.3358 3167.2873 3172.0162 3182.9712 4.4629 4.5478 3.8985 2.2593 4.4439 2.6447 4.4348 4.1830 1.2229 4.6527 5.3134 5.0692 4.0747 4.3792 2.7980 2.8592 5.1963 3.9833 3.1266 2.0948 5.9985 6.9088 4.2865 3.0517 6.7538 2.7366 1.9087 5.4805 1.3344 1.5191 1.1917 4.4659 1.4182 3.0300 2.4015 1.3356 2.5924 1.5499 1.4255 1.6592 2.6682 1.3688 1.3338 1.2866 1.5374 1.3207 1.3103 3.0226 2.3381 1.5187 1.1878 1.3236 2.0290 1.3896 4.5719 1.2125 1.9673 4.1364 1.1057 1.0392 1.1884 1.0533 1.2063 2.3531 7.0525 8.1151 6.4072 1.0599 1.0557 1.0365 1.0981 1.1073 1.0534 1.1001 1.0999 1.0920 1.0877 1.0880 1.0951 1.0972 1.1192 0.0024 0.0048 0.0074 0.0080 0.0165 0.0159 0.0478 0.0557 0.0272 0.1289 0.2150 0.2436 0.2174 0.3434 0.2742 0.2906 0.6551 0.5539 0.4382 0.3976 1.3064 1.6058 1.2713 0.9632 2.2368 1.0212 0.7176 2.1241 0.5308 0.6604 0.5670 2.3450 0.7517 1.6583 1.3648 0.7835 1.5342 0.9449 0.8891 1.1153 1.8691 0.9714 0.9754 0.9479 1.1768 1.0857 1.1351 2.6965 2.0879 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