Gaussian 09 GINC-KIMIK2031 CBGUSER 000257875 EM64L-G09RevD.01 22-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 208.17059999999992 0 1 AuxInfo=1/0/N:17,13,16,14,15,4,11,12,5,6,7,8,2,10,3,9,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s3;s9;s10;s10;s4;s11;s12;s14s15;s13;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15195.inp" -scrdir="/scratch/" chk=000257875.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 000257875 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 16 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 9 4 5 6 7 8 9 13 18 19 7 20 8 21 22 23 10 11 12 14 24 15 25 17 26 16 27 16 28 29 30 31 1.2145 1.5045 1.4031 1.4054 1.4033 1.4029 1.4933 1.5024 1.1134 1.1134 1.3957 1.0885 1.3942 1.0893 1.0935 1.0917 1.4982 1.4016 1.4022 1.3973 1.0907 1.3976 1.0921 1.331 1.0921 1.3994 1.0887 1.3987 1.0889 1.0895 1.0806 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 7 7 8 2 2 2 13 13 18 2 2 7 2 2 8 3 3 5 3 3 6 1 1 3 9 9 11 10 10 14 10 10 15 4 4 17 11 11 16 12 12 16 14 14 15 13 13 30 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 5 6 6 8 9 9 13 18 19 18 19 19 7 20 20 8 21 21 5 22 22 6 23 23 3 10 10 11 12 12 14 24 24 15 25 25 17 26 26 16 27 27 16 28 28 15 29 29 30 31 31 120.4722 119.9063 119.6151 119.6536 118.5892 121.7304 112.2102 111.1499 108.967 108.4333 111.1516 104.6796 120.0609 120.2842 119.6541 120.2594 119.6869 120.0537 120.286 119.3349 120.3784 120.116 120.0536 119.8284 121.3321 121.0118 117.6561 121.1009 118.7885 120.08 119.832 120.0943 120.0722 119.8987 119.6021 120.4973 123.4338 114.6546 121.9051 120.0667 119.9333 119.9999 119.9864 119.9176 120.0946 120.1274 119.9218 119.9503 123.0835 124.1321 112.7843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 8 8 9 9 7 7 9 9 7 7 8 8 2 2 18 18 19 19 2 2 20 20 2 2 21 21 1 1 3 3 9 9 12 12 9 9 11 11 10 10 24 24 10 10 25 25 4 4 26 26 11 11 27 27 12 12 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 13 18 19 13 18 19 7 20 7 20 8 21 8 21 5 22 5 22 6 23 6 23 1 10 1 10 17 26 17 26 17 26 3 22 3 22 3 23 3 23 11 12 11 12 14 24 14 24 15 25 15 25 16 27 16 27 16 28 16 28 30 31 30 31 15 29 15 29 14 29 14 29 -122.5203 -0.9081 113.9439 58.4028 -179.9849 -65.133 -178.9769 0.6944 0.1027 179.7739 179.4747 -0.5471 0.39 -179.6319 1.1439 -178.5571 179.2936 -0.4074 -0.6495 178.8389 -178.7393 0.7492 -29.7995 150.147 148.31 -31.7436 -143.1848 37.7291 93.6613 -85.4248 -20.8813 160.0327 -0.8712 178.8268 179.4555 -0.8466 -0.1143 -179.604 179.9076 0.418 138.2152 -39.7729 -41.7315 140.2805 -178.5929 0.9629 -0.6306 178.9252 179.1231 -0.382 1.114 -178.3911 -0.1662 179.724 -179.7221 0.1681 -0.7993 179.6445 178.7013 -0.855 -178.7404 1.1565 0.2811 -179.822 0.4809 -179.775 -179.4092 0.3349 0.0038 -179.7403 179.5592 -0.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7521 LenP2D= 24891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00262 0.00820 0.01485 0.01682 0.01694 0.01849 0.01876 0.02040 0.02058 0.02065 0.02082 0.02092 0.02095 0.02101 0.02102 0.02107 0.02108 0.02112 0.02114 0.02117 0.02187 0.02972 0.02989 0.03110 0.04538 0.04796 0.06282 0.10181 0.13322 0.14796 0.15755 0.15988 0.15995 0.15999 0.16000 0.16002 0.16003 0.16010 0.16019 0.16061 0.16069 0.21584 0.21962 0.22000 0.22025 0.22074 0.22888 0.23380 0.23958 0.24577 0.24752 0.24898 0.25178 0.28442 0.31844 0.32186 0.32258 0.32655 0.32900 0.34421 0.34518 0.34557 0.34599 0.34699 0.34875 0.34880 0.34949 0.34978 0.34984 0.35932 0.36102 0.38088 0.41463 0.41605 0.41702 0.42311 0.44928 0.45191 0.45448 0.45624 0.45809 0.45882 0.46288 0.48845 0.60185 0.80064 RFO step: Lambda=-7.06233475D-08. 1 2 3 0.00201337 0.00000348 0.00000000 0.00000227 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.40514 2.89000 2.68361 2.68144 2.68456 2.68676 2.83871 2.86916 2.09512 2.09501 2.65919 2.07277 2.66414 2.07151 2.06932 2.06923 2.84438 2.68624 2.68578 2.66885 2.06913 2.66211 2.06937 2.56357 2.08001 2.67240 2.07038 2.67683 2.07020 2.07087 2.07055 2.07405 2.10752 2.10893 2.06634 2.07077 2.06322 2.14736 1.98881 1.89530 1.90984 1.90803 1.90045 1.85686 2.11059 2.08346 2.08913 2.11050 2.07923 2.09346 2.10495 2.06387 2.11435 2.10298 2.09186 2.08776 2.09116 2.08728 2.10475 2.14137 2.06016 2.07953 2.09907 2.09294 2.09058 2.10336 2.06449 2.11531 2.18141 2.01769 2.08405 2.09717 2.09128 2.09472 2.09489 2.09391 2.09438 2.09206 2.09523 2.09586 2.12215 2.12261 2.03841 -2.39876 -0.26770 1.75238 0.77358 2.90464 -1.35847 -3.10824 0.02926 0.00334 3.14084 3.12215 -0.01762 0.01059 -3.12918 0.02312 -3.11396 3.10154 -0.03554 -0.00925 3.09552 -3.08444 0.02034 -0.44640 2.69362 2.62906 -0.51411 -2.17451 0.97517 1.98464 -1.14887 -0.03730 3.11238 -0.02041 3.11654 3.12530 -0.02094 -0.00759 -3.11245 3.13217 0.02731 2.60621 -0.46476 -0.53381 2.67840 -3.07878 0.02557 -0.00856 3.09580 3.09720 -0.03588 0.02365 -3.10943 -0.01109 3.12443 -3.11549 0.02002 -0.01904 3.12841 3.11378 -0.02195 -3.12160 0.01489 0.01162 -3.13508 0.01586 -3.13449 -3.11964 0.01319 -0.00083 -3.13366 3.13490 0.00207 0.00013 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00004 0.00013 -0.00007 0.00003 -0.00008 0.00002 0.00003 0.00013 -0.00013 -0.00010 0.00016 0.00019 0.00010 0.00002 -0.00021 -0.00029 -0.00025 -0.00017 0.00005 0.00013 -0.00188 -0.00130 -0.00209 -0.00151 -0.00174 -0.00116 0.00012 0.00009 0.00002 -0.00001 -0.00005 0.00003 -0.00014 -0.00007 0.00011 -0.00021 0.00003 -0.00029 -0.00030 -0.00040 0.00003 -0.00007 0.00016 0.00027 -0.00015 -0.00005 0.00008 0.00007 0.00018 0.00017 0.00017 0.00015 0.00006 0.00004 0.00069 0.00056 0.00009 -0.00004 -0.00006 0.00000 -0.00006 0.00000 -0.00006 -0.00012 -0.00004 -0.00010 0.00004 -0.00005 0.00000 0.00002 0.00003 -0.00004 -0.00004 0.00013 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00006 0.00002 0.00000 -0.00005 -0.00001 -0.00007 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00007 -0.00008 -0.00006 -0.00002 0.00009 0.00001 0.00013 -0.00016 -0.00001 -0.00004 0.00004 0.00003 0.00006 -0.00009 0.00002 0.00000 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0.00000 0.00001 -0.00026 -0.00004 0.00011 0.00001 0.00000 -0.00010 -0.00001 -0.00008 0.00000 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00009 -0.00004 -0.00007 0.00010 -0.00002 0.00021 0.00007 0.00006 -0.00011 0.00013 -0.00039 0.00002 -0.00004 0.00002 0.00001 0.00007 -0.00007 0.00003 -0.00011 0.00008 0.00005 0.00000 -0.00005 -0.00011 -0.00001 0.00012 0.00007 0.00003 -0.00008 0.00006 -0.00001 -0.00005 0.00002 -0.00017 0.00015 0.00004 -0.00018 0.00014 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00012 0.00004 -0.00016 -0.00314 -0.00310 -0.00350 -0.00310 -0.00305 -0.00345 -0.00001 -0.00004 -0.00005 -0.00008 0.00010 0.00020 0.00014 0.00024 0.00008 0.00005 0.00021 0.00018 0.00001 -0.00002 -0.00013 -0.00016 -0.00061 -0.00067 -0.00048 -0.00054 -0.00196 -0.00126 -0.00211 -0.00141 -0.00164 -0.00094 -0.00007 -0.00003 -0.00004 0.00000 -0.00013 -0.00010 -0.00022 -0.00020 0.00067 0.00033 0.00073 0.00039 -0.00035 -0.00038 0.00000 -0.00003 0.00025 0.00022 -0.00009 -0.00012 0.00006 0.00009 0.00009 0.00011 0.00011 0.00013 0.00015 0.00016 0.00082 0.00034 0.00010 -0.00039 -0.00004 -0.00001 -0.00006 -0.00003 -0.00005 -0.00008 -0.00007 -0.00010 2.40538 2.88980 2.68366 2.68138 2.68465 2.68668 2.83846 2.86917 2.09520 2.09507 2.65909 2.07275 2.66417 2.07149 2.06932 2.06924 2.84412 2.68620 2.68589 2.66885 2.06913 2.66201 2.06936 2.56350 2.08001 2.67234 2.07036 2.67685 2.07019 2.07085 2.07053 2.07401 2.10747 2.10902 2.06630 2.07070 2.06332 2.14734 1.98902 1.89537 1.90990 1.90791 1.90057 1.85646 2.11061 2.08342 2.08915 2.11050 2.07930 2.09338 2.10499 2.06376 2.11443 2.10303 2.09186 2.08771 2.09105 2.08727 2.10486 2.14144 2.06019 2.07945 2.09913 2.09292 2.09053 2.10338 2.06432 2.11545 2.18145 2.01751 2.08419 2.09716 2.09126 2.09475 2.09490 2.09393 2.09434 2.09205 2.09526 2.09584 2.12227 2.12265 2.03826 -2.40190 -0.27080 1.74888 0.77048 2.90159 -1.36192 -3.10825 0.02922 0.00329 3.14076 3.12225 -0.01743 0.01074 -3.12894 0.02321 -3.11391 3.10175 -0.03536 -0.00924 3.09550 -3.08456 0.02018 -0.44701 2.69295 2.62857 -0.51465 -2.17647 0.97391 1.98253 -1.15027 -0.03894 3.11144 -0.02047 3.11651 3.12526 -0.02095 -0.00772 -3.11255 3.13195 0.02711 2.60688 -0.46444 -0.53308 2.67879 -3.07914 0.02520 -0.00856 3.09578 3.09745 -0.03566 0.02356 -3.10955 -0.01102 3.12452 -3.11541 0.02013 -0.01893 3.12854 3.11393 -0.02179 -3.12077 0.01523 0.01172 -3.13546 0.01582 -3.13450 -3.11970 0.01316 -0.00089 -3.13374 3.13483 0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000016 0.008217 0.002013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 9 4 5 6 7 8 9 13 18 19 7 20 8 21 22 23 10 11 12 14 24 15 25 17 26 16 27 16 28 29 30 31 1.2727 1.5293 1.4201 1.419 1.4206 1.4218 1.5022 1.5183 1.1087 1.1086 1.4072 1.0969 1.4098 1.0962 1.095 1.095 1.5052 1.4215 1.4213 1.4123 1.0949 1.4087 1.0951 1.3566 1.1007 1.4142 1.0956 1.4165 1.0955 1.0959 1.0957 1.0975 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 7 7 8 2 2 2 13 13 18 2 2 7 2 2 8 3 3 5 3 3 6 1 1 3 9 9 11 10 10 14 10 10 15 4 4 17 11 11 16 12 12 16 14 14 15 13 13 30 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 5 6 6 8 9 9 13 18 19 18 19 19 7 20 20 8 21 21 5 22 22 6 23 23 3 10 10 11 12 12 14 24 24 15 25 25 17 26 26 16 27 27 16 28 28 15 29 29 30 31 31 120.7517 120.8331 118.3925 118.6463 118.2137 123.0345 113.9504 108.5929 109.426 109.3218 108.8876 106.39 120.9278 119.3733 119.6985 120.9225 119.1312 119.9462 120.605 118.251 121.1435 120.4919 119.8546 119.6201 119.8146 119.5922 120.5931 122.6916 118.0384 119.1485 120.268 119.9164 119.7814 120.5134 118.2867 121.1981 124.9858 115.6051 119.4075 120.1591 119.8216 120.0184 120.0281 119.9719 119.9991 119.8663 120.048 120.0838 121.5902 121.6166 116.7926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 8 8 9 9 7 7 9 9 7 7 8 8 2 2 18 18 19 19 2 2 20 20 2 2 21 21 1 1 3 3 9 9 12 12 9 9 11 11 10 10 24 24 10 10 25 25 4 4 26 26 11 11 27 27 12 12 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 13 18 19 13 18 19 7 20 7 20 8 21 8 21 5 22 5 22 6 23 6 23 1 10 1 10 17 26 17 26 17 26 3 22 3 22 3 23 3 23 11 12 11 12 14 24 14 24 15 25 15 25 16 27 16 27 16 28 16 28 30 31 30 31 15 29 15 29 14 29 14 -137.4388 -15.3381 100.4039 44.3229 166.4236 -77.8344 -178.0889 1.6763 0.1915 179.9568 178.886 -1.0098 0.607 -179.2888 1.3248 -178.4167 177.705 -2.0365 -0.5302 177.3603 -176.7251 1.1654 -25.5767 154.3332 150.6338 -29.4564 -124.59 55.8733 113.7115 -65.8252 -2.137 178.3263 -1.1692 178.5647 179.0662 -1.1998 -0.4349 -178.3304 179.4601 1.5646 149.325 -26.6291 -30.585 153.4609 -176.4013 1.4653 -0.4902 177.3764 177.4565 -2.0556 1.355 -178.1571 -0.6351 179.0165 -178.5046 1.147 -1.0912 179.2447 178.4065 -1.2576 -178.8543 0.8529 0.666 -179.6267 0.9087 -179.5933 -178.7423 0.7558 -0.0477 -179.5455 179.6163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,13,16,14,15,4,11,12,5,6,7,8,2,10,3,9,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s3;s9;s10;s10;s4;s11;s12;s14s15;s13;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.018962 0.000000 2.364551 2.806288 0.000000 6.495003 1.504526 4.310757 0.000000 4.237617 1.403082 2.427481 2.524533 0.000000 4.746677 1.405437 2.423739 2.519400 2.427519 0.000000 2.862784 2.424552 1.403297 3.805545 1.395689 2.796773 0.000000 3.577881 2.427691 1.402895 3.802722 2.801394 1.394160 2.425980 0.000000 1.214521 4.299019 1.493280 5.803412 3.780781 3.803850 2.490913 2.530124 0.000000 2.365266 5.191689 2.559536 6.661352 4.943773 4.380288 3.781035 3.009311 1.498166 0.000000 3.535176 5.230562 3.052784 6.598121 5.165048 4.355123 4.210656 3.163441 2.525547 1.401619 0.000000 2.909108 6.392361 3.738666 7.856941 6.160615 5.497326 4.957025 4.107425 2.496838 1.402249 2.429199 0.000000 7.383600 2.495958 5.076281 1.502426 3.599473 3.055122 4.762976 4.363963 6.534786 7.142389 6.784987 8.389157 0.000000 4.716136 6.447617 4.410707 7.741548 6.507937 5.447333 5.602275 4.322804 3.803162 2.421865 1.397281 2.799560 7.765510 0.000000 4.270440 7.416856 4.908605 8.833841 7.320683 6.391873 6.181847 5.050040 3.785174 2.423474 2.801495 1.397567 9.194387 2.424755 0.000000 5.011472 7.440307 5.179258 8.782445 7.468904 6.369996 6.450824 5.138510 4.293415 2.795646 2.422812 2.421447 8.916122 1.399401 1.398671 0.000000 8.594975 3.676480 6.261166 2.496509 4.859228 4.042738 6.032869 5.395218 7.711430 8.234782 7.831207 9.426104 1.331027 8.702666 10.154913 9.826691 0.000000 6.831436 2.170714 4.829336 1.113379 2.623406 3.448024 4.016673 4.597840 6.288904 7.290811 7.280968 8.515611 2.134188 8.492010 9.567349 9.556533 3.032529 0.000000 6.904938 2.142928 4.783229 1.113389 3.201609 2.846790 4.395361 4.147022 6.245713 7.108841 7.165112 8.190383 2.168900 8.278648 9.174621 9.213787 2.667088 1.762816 0.000000 4.914021 2.166504 3.411060 2.738338 1.088476 3.417206 2.153135 3.889856 4.643413 5.883750 6.112640 7.094634 3.856311 7.467082 8.288239 8.449743 5.076855 2.368090 3.438650 0.000000 5.688654 2.162966 3.411575 2.718749 3.413627 1.089346 3.886097 2.156744 4.684181 5.036273 4.872110 6.057609 2.891539 5.771718 6.795314 6.669404 3.571525 3.800163 2.816862 4.316910 0.000000 2.601139 3.418427 2.160657 4.687509 2.164994 3.890089 1.093473 3.413480 2.677623 4.071541 4.635435 5.148366 5.679992 6.024345 6.428155 6.797400 6.971450 4.703596 5.289620 2.487245 4.979382 0.000000 3.878848 3.415812 2.166511 4.674498 3.893012 2.156251 3.416769 1.091651 2.754259 2.708211 2.794016 3.594516 5.067009 3.711087 4.339873 4.387982 5.958288 5.561975 4.911495 4.981472 2.482722 4.315549 0.000000 3.807077 4.569248 2.797316 5.865314 4.523541 3.838940 3.742206 2.872898 2.743498 2.165003 1.090692 3.417916 5.945692 2.160864 3.892164 3.411680 7.027138 6.504268 6.547539 5.424358 4.394343 4.242529 2.792540 0.000000 2.693962 6.695176 4.007049 8.166236 6.357715 5.892176 5.107450 4.520408 2.687889 2.161447 3.415686 1.092081 8.864149 3.891460 2.166789 3.414587 9.913359 8.768512 8.414868 7.236555 6.507017 5.178455 4.110253 4.315599 0.000000 7.133001 2.668854 4.857982 2.195231 3.571491 3.129341 4.580411 4.240266 6.240571 6.745188 6.229090 8.055176 1.092148 7.169530 8.797263 8.405308 2.121556 2.696299 3.093444 3.872969 3.111174 5.453052 4.928929 5.297922 8.624446 0.000000 5.641967 6.793760 5.084349 7.972535 6.953357 5.811218 6.188668 4.866408 4.680697 3.408908 2.157727 3.888219 7.792316 1.088692 3.410795 2.160344 8.659996 8.734025 8.570265 7.883491 6.027007 6.659258 4.288866 2.487067 4.980063 7.104618 0.000000 4.970358 8.367443 5.838076 9.783135 8.264602 7.322722 7.100861 5.981528 4.653750 3.410376 3.890383 2.157981 10.186452 3.411745 1.088891 2.160861 11.119205 10.524624 10.060117 9.226123 7.691660 7.298600 5.232113 4.981043 2.494925 9.830922 4.310247 0.000000 6.079437 8.405002 6.241194 9.700926 8.498369 7.288893 7.515778 6.114379 5.382859 3.885115 3.409184 3.408383 9.736767 2.160156 2.159804 1.089472 10.581560 10.507873 10.123770 9.484477 7.492744 7.872980 5.302767 4.310195 4.315001 9.201165 2.487200 2.488593 0.000000 9.335956 4.555073 6.984686 3.495292 5.717618 4.787947 6.830685 6.070869 8.389843 8.778359 8.221407 9.979257 2.123591 8.972461 10.599488 10.139546 1.080622 3.987308 3.740763 5.948129 4.232405 7.767699 6.537836 7.382038 10.551929 2.498210 8.800450 11.576486 10.818677 0.000000 9.052462 4.096971 6.755901 2.788181 5.297498 4.473580 6.512071 5.861342 8.219387 8.808691 8.527045 9.933040 2.133292 9.419394 10.701762 10.466874 1.079924 3.258871 2.524623 5.470221 3.936596 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13245 0.85921 0.97246 0.85330 1.32803 1.09352 0.98095 0.40956 0.23234 0.31562 1.17440 0.81394 0.76029 0.38197 0.91146 0.81118 0.86411 -0.15230 0.05145 -0.10982 1.17432 0.81386 0.75339 0.43759 0.91075 0.84120 0.87695 -0.08444 0.07271 -0.10280 1.17421 0.81414 0.72368 0.70387 0.88137 0.88865 0.93553 0.13172 0.12124 0.25565 1.17436 0.81399 0.75030 0.56107 0.93552 0.82173 0.87460 0.15830 0.20380 0.17090 1.17434 0.81399 0.75023 0.54456 0.92645 0.82821 0.88140 0.03323 0.22162 0.20183 1.17437 0.81396 0.75384 0.55403 0.92941 0.80994 0.88053 0.05782 0.19861 0.20319 1.17437 0.81391 0.75292 0.56131 0.94350 0.80470 0.87667 0.09786 0.18360 0.15873 1.17450 0.81368 0.78973 0.35485 0.94137 0.85566 0.72188 0.09510 0.08968 0.18512 1.17432 0.81384 0.75516 0.42954 0.89590 0.91955 0.80940 -0.05116 -0.19760 0.14449 1.17437 0.81395 0.75404 0.54531 0.91337 0.91816 0.79397 0.19034 0.03821 0.23690 1.17437 0.81399 0.75467 0.54731 0.87955 0.95631 0.78535 0.07917 0.19691 0.19977 1.17447 0.81412 0.76375 0.42655 0.85241 0.88648 0.84742 0.11463 -0.00052 0.14322 1.17438 0.81412 0.75560 0.51024 0.88808 0.94340 0.79179 0.00990 0.15902 0.18715 1.17438 0.81411 0.75526 0.51893 0.90585 0.92053 0.79628 0.16648 -0.04369 0.22361 1.17440 0.81412 0.75753 0.52459 0.89730 0.93221 0.78538 0.10604 0.05401 0.19003 1.17440 0.81427 0.75510 0.57772 0.84965 0.93812 0.85235 0.18901 0.23698 0.21752 0.50796 0.27039 0.50640 0.26890 0.51938 0.23645 0.51745 0.22972 0.51332 0.21824 0.51643 0.21863 0.51709 0.21825 0.51440 0.21956 0.51707 0.24210 0.51889 0.24627 0.51871 0.24566 0.51861 0.24604 0.51977 0.25925 0.52032 0.25361 1.5010 2.7516 -1.3482 3.4121 -86.9233 -100.4891 -98.9187 -8.0434 6.0644 1.8674 8.5205 -5.0454 -3.4750 -8.0434 6.0644 1.8674 -39.6421 19.3680 -26.2402 -3.5155 5.3811 -52.2016 8.5000 -9.4830 -13.5365 -14.6408 -5803.7136 -1086.9303 -446.7234 -89.4096 54.3017 -52.1354 189.4952 4.2430 154.3362 -1127.0713 -1090.0065 -262.2498 28.9756 38.0094 -14.9497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,13,16,14,15,4,11,12,5,6,7,8,2,10,3,9,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s3;s9;s10;s10;s4;s11;s12;s14s15;s13;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.077677 0.000000 2.403665 2.860426 0.000000 6.568664 1.529325 4.389551 0.000000 4.245112 1.420106 2.456380 2.564469 0.000000 4.820555 1.418956 2.458273 2.564514 2.438545 0.000000 2.858264 2.459879 1.420608 3.861749 1.407185 2.818370 0.000000 3.660977 2.461086 1.421770 3.864158 2.819007 1.409800 2.444611 0.000000 1.272745 4.360743 1.502183 5.889216 3.811766 3.854172 2.508474 2.570326 0.000000 2.403644 5.328119 2.612204 6.831096 5.039324 4.505789 3.848673 3.109934 1.505183 0.000000 3.654044 5.372550 3.109029 6.778285 5.328262 4.413555 4.359230 3.162182 2.568563 1.421498 0.000000 2.857671 6.613554 3.844295 8.120002 6.274661 5.766968 5.013808 4.357299 2.509322 1.421252 2.451264 0.000000 7.543415 2.555238 5.205824 1.518296 3.762525 3.040502 4.930741 4.402071 6.684205 7.376915 7.035857 8.714989 0.000000 4.815134 6.666020 4.506806 8.011683 6.715895 5.604914 5.771463 4.415253 3.854545 2.457445 1.412292 2.825714 8.114819 0.000000 4.243879 7.694965 5.038311 9.167662 7.485049 6.714552 6.278185 5.329341 3.814186 2.457157 2.829181 1.408727 9.599803 2.449796 0.000000 5.055496 7.720310 5.308858 9.122491 7.677349 6.647856 6.598990 5.355525 4.342516 2.839312 2.449749 2.447084 9.335023 1.414172 1.416518 0.000000 8.611833 3.668929 6.253323 2.550979 4.971162 3.888947 6.112116 5.268113 7.707933 8.302564 7.912375 9.588828 1.356585 8.888210 10.399606 10.085283 0.000000 6.864313 2.156212 4.860291 1.108690 2.631869 3.448252 4.033697 4.610676 6.325639 7.386985 7.387733 8.687466 2.156002 8.669249 9.794824 9.789589 3.218155 0.000000 6.936618 2.166952 4.859900 1.108632 3.151138 2.988810 4.384350 4.275322 6.321817 7.297528 7.363704 8.497049 2.150362 8.589643 9.570350 9.614300 2.656045 1.775364 0.000000 4.908662 2.178958 3.447030 2.763625 1.096861 3.433657 2.170868 3.915858 4.678811 5.982097 6.309878 7.181517 4.054114 7.702569 8.428479 8.658877 5.277462 2.378870 3.317337 0.000000 5.777773 2.174744 3.450289 2.759519 3.431554 1.096197 3.914506 2.175336 4.741705 5.172672 4.900413 6.381613 2.773083 5.920017 7.184587 6.985952 3.281902 3.804085 3.030348 4.338834 0.000000 2.544699 3.457369 2.165617 4.747298 2.184756 3.913116 1.095039 3.429386 2.673634 4.103033 4.797928 5.105495 5.881620 6.182403 6.424073 6.884611 7.100542 4.733093 5.250460 2.517070 5.009171 0.000000 3.989794 3.447839 2.184126 4.734104 3.913612 2.170827 3.439912 1.094989 2.803010 2.816758 2.699200 3.926875 5.067992 3.744140 4.697322 4.623881 5.758960 5.574869 5.067602 5.010464 2.498338 4.335278 0.000000 3.979031 4.642280 2.817078 5.972813 4.696864 3.745393 3.928137 2.701280 2.798788 2.184503 1.094936 3.445244 6.122411 2.174762 3.923766 3.439810 7.038759 6.557907 6.655936 5.663421 4.223817 4.498342 2.451189 0.000000 2.546261 6.894579 4.094736 8.404954 6.415627 6.174796 5.100450 4.793513 2.672960 2.166609 3.434327 1.095065 9.160228 3.920341 2.186745 3.447664 10.052682 8.918980 8.698185 7.246327 6.864829 5.035492 4.496986 4.337918 0.000000 7.536090 2.866920 5.206090 2.227375 3.901202 3.274490 4.956872 4.473848 6.627849 7.222041 6.728121 8.609882 1.100693 7.754383 9.427825 9.050710 2.125608 2.608207 3.114951 4.201587 3.109835 5.866543 5.121654 5.728537 9.141375 0.000000 5.768626 7.004666 5.174106 8.239747 7.186064 5.923091 6.385167 4.904298 4.740073 3.448575 2.175743 3.921175 8.144461 1.095598 3.443161 2.179551 8.856034 8.909974 8.877865 8.162846 6.104331 6.869723 4.225499 2.501052 5.015643 7.685509 0.000000 4.910964 8.675347 5.980896 10.153617 8.427797 7.700397 7.184824 6.310678 4.682721 3.448672 3.924685 2.174074 10.628602 3.442643 1.095504 2.181378 11.405264 10.782045 10.505037 9.350525 8.160925 7.255283 5.664192 5.019248 2.523371 10.491393 4.348689 0.000000 6.124316 8.715317 6.382675 10.081306 8.729214 7.597359 7.677811 6.350229 5.438182 3.935167 3.442299 3.439884 10.201708 2.180082 2.182580 1.095856 10.893258 10.773570 10.576306 9.716640 7.849492 7.969224 5.556561 4.343810 4.356122 9.884580 2.511029 2.513572 0.000000 9.393142 4.564832 6.999838 3.547695 5.866201 4.633481 6.951035 5.943634 8.414910 8.871833 8.325648 10.167474 2.144323 9.183183 10.871875 10.425949 1.095688 4.140924 3.749061 6.194935 3.916784 7.949974 6.320517 7.414118 10.717197 2.471167 9.022304 11.891861 11.161227 0.000000 8.872315 3.991087 6.585715 2.819564 5.284322 4.212459 6.436603 5.591922 8.031072 8.687229 8.427048 9.904066 2.146158 9.425688 10.756251 10.540992 1.097541 3.514748 2.464058 5.563775 3.577505 7.417250 6.060182 7.638633 10.286123 3.114187 9.473189 11.717038 11.365114 1.867958 0.000000 1.0401551 0.2099617 0.1809624 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7484 LenP2D= 24616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.85D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -692.078248297491 -692.176628588713 -0.098380291223 -692.270171034023 -0.093542445310 -691.552745830547 0.717425203476 -692.283807087907 -0.731061257360 -692.357428455544 -0.073621367637 -692.359345797451 -0.001917341907 -692.359601071574 -0.000255274123 -692.359650165847 -0.000049094274 -692.359653190596 -0.000003024749 -692.359690686371 -0.000037495775 -692.359690805743 -0.000000119373 -692.359690869367 -0.000000063623 -692.359690952103 -0.000000082737 -692.359690964063 -0.000000011960 -692.359690964613 -0.000000000550 -692.359690964679 -0.000000000065 -692.359690964657 0.000000000021 -692.359690965 18 6.896136818741e+02 -3.696644540532e+03 1.271270961723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.90556787e-01 1.08257801e+00 -5.30434551e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 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 -0.024455472 -0.068972905 0.030840449 0.009109376 -0.002839874 0.000523165 -0.007475202 -0.001146589 0.004060394 0.009068260 -0.011776540 -0.000826768 -0.000858385 -0.003240221 0.003658601 0.001789386 0.002914033 -0.004432680 -0.000827082 -0.007860118 0.008649235 -0.005023015 0.007020978 -0.007085985 0.020005835 0.058426182 -0.026527266 0.006058661 -0.007457168 0.000150276 0.007610923 0.005531916 0.002189813 -0.005681716 -0.008352441 -0.001431400 -0.009983900 -0.008828395 0.006212053 0.001417069 0.009770133 0.002858849 -0.007837815 -0.005428882 -0.004039499 -0.007137749 0.008696782 -0.002903019 0.014405687 0.017100182 -0.010786884 -0.004765387 0.000082110 0.000387104 0.001177522 0.004531761 0.001608701 0.004339648 -0.001370821 0.002618413 0.002164893 0.002309813 -0.003436185 -0.002054083 -0.000471930 0.000506507 -0.001895041 0.000803813 -0.001182194 0.002801712 0.000684261 0.001136683 0.000740367 -0.002353213 0.000153588 -0.000197747 0.005075640 0.003018330 0.000548700 0.004580464 0.001154391 -0.003755054 -0.001112603 -0.002330214 -0.002910171 0.003049081 -0.001268135 0.000112768 0.011769570 0.003826783 0.003507012 -0.011135021 -0.007303106 0.068972905 0.012075933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.371624791370 -692.371941369587 -0.000316578217 -692.371932889724 0.000008479863 -692.371943316785 -0.000010427061 -692.372016280087 -0.000072963302 -692.372015841214 0.000000438873 -692.372016489115 -0.000000647900 -692.372016498794 -0.000000009680 -692.372016536477 -0.000000037683 -692.372016538531 -0.000000002053 -692.372016538601 -0.000000000071 -692.372016538627 -0.000000000025 -692.372016538624 0.000000000003 -692.372016539 13 6.887202954343e+02 -3.665078020819e+03 1.256049181524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748814 -9.986526 -9.928786 -9.923124 -9.921185 -9.919790 -9.919166 -9.918131 -9.917302 -9.915806 -9.915761 -9.914100 -9.913927 -9.913591 -9.913145 -9.912035 -9.900481 -0.942535 -0.791756 -0.785758 -0.736368 -0.703371 -0.686570 -0.683852 -0.682759 -0.631412 -0.584036 -0.557975 -0.555739 -0.543041 -0.507792 -0.503774 -0.476410 -0.447058 -0.430622 -0.424469 -0.411840 -0.403857 -0.399762 -0.391116 -0.383584 -0.382340 -0.380535 -0.364815 -0.352276 -0.343506 -0.333883 -0.324548 -0.321036 -0.312303 -0.310187 -0.302806 -0.300038 -0.239848 -0.238275 -0.235957 -0.235110 -0.225690 -0.199735 -0.100721 -0.053988 -0.047735 -0.044105 -0.029211 0.004724 0.081072 0.089084 0.095567 0.102654 0.107587 0.109942 0.119103 0.123803 0.131547 0.142196 0.144563 0.147780 0.151079 0.155610 0.157243 0.163348 0.174307 0.193418 0.196115 0.201430 0.213725 0.219412 0.222451 0.229348 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29.117222 15.955036 15.955942 15.953533 15.953434 15.956080 15.954365 15.954118 15.955798 15.955645 15.957136 15.956219 15.954535 15.954062 15.954457 15.954182 15.956997 2.599661 1.505862 1.498270 1.501326 1.617929 1.619968 1.631894 1.628506 1.551276 1.632884 1.455087 1.475401 1.529305 1.350148 1.265132 1.065488 1.287462 1.208485 1.348109 1.396420 1.295087 1.318691 1.097863 1.254963 1.241064 1.193568 1.832188 1.338498 1.443606 1.007959 1.467620 1.291856 1.439497 1.243402 1.484128 1.419261 1.156656 1.146804 1.312980 1.157198 1.316291 2.333594 1.757924 1.363243 1.418297 1.398974 1.374989 1.757802 1.633112 1.133232 1.154922 1.357787 1.185462 1.394268 1.097258 1.142750 1.218752 1.259138 1.291465 1.257293 1.304333 1.320642 1.302046 1.289368 1.428903 1.423277 1.369032 1.005562 1.029518 0.899413 1.186668 1.235172 1.430925 1.246549 1.486584 1.702987 1.427454 1.351495 1.381738 1.302472 1.401618 1.526569 1.573873 2.130751 1.533467 1.312150 1.720555 1.669419 1.751230 1.680745 1.722269 1.939302 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13255 0.85915 0.97519 0.87615 1.32412 1.06503 0.97095 0.43335 0.24691 0.34461 1.17445 0.81398 0.75968 0.40843 0.89902 0.82806 0.83405 -0.12953 -0.01099 -0.06618 1.17436 0.81388 0.75207 0.46253 0.89982 0.85279 0.85360 -0.09211 0.01960 -0.03567 1.17423 0.81416 0.72396 0.70408 0.87067 0.88317 0.93872 0.12754 0.12700 0.25671 1.17438 0.81401 0.74890 0.57853 0.92809 0.83826 0.84906 0.14428 0.18877 0.18760 1.17437 0.81400 0.74939 0.56838 0.91854 0.84650 0.85308 0.04357 0.20991 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0.21765 0.51111 0.21738 0.51441 0.25314 0.51555 0.25339 0.51542 0.25216 0.51549 0.25191 0.51254 0.26976 0.51253 0.26699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C 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 -0.228007 0.489027 0.299131 -0.620225 -0.451882 -0.382879 -0.360117 -0.371009 0.007386 0.291296 -0.370704 -0.361025 -0.027685 -0.237443 -0.232227 -0.230141 -0.586162 0.218577 0.229179 0.235066 0.247587 0.270891 0.266092 0.267051 0.271505 0.232452 0.231055 0.232423 0.232602 0.217701 0.220484 0.00000 5.70603729e-01 1.19976790e+00 -3.94874546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4503 3.0495 -1.0037 3.5228 -85.0439 -99.9422 -99.8605 -8.1756 5.3297 0.4683 9.9050 -4.9933 -4.9116 -8.1756 5.3297 0.4683 -66.6705 20.0762 -21.3761 -0.0479 7.4381 -42.2206 12.8175 -11.4196 -10.0611 -13.1905 -6197.3543 -1113.4502 -396.6479 -94.7584 42.9006 -50.0184 180.7655 -27.4606 158.9091 -1174.5706 -1145.7632 -251.8942 30.5529 26.6728 -1.5845 0 -692.3720165 3.109E-9 3.537E-5 7.3640924,-3.7124214,-3.651671,-6.0783719,3.9625074,0.3481957 C01 [X(C16H14O1)] 0.5706037 1.1997679 -0.3948745 @ -0.000029120 -0.000120941 0.000036268 0.000042081 0.000016841 -0.000004923 -0.000063665 -0.000016066 -0.000001992 -0.000078985 0.000008970 0.000004219 -0.000035349 -0.000008582 0.000009188 0.000028261 -0.000000887 0.000010212 0.000055887 0.000009517 0.000014485 -0.000011215 -0.000017704 0.000013161 0.000038841 0.000188573 -0.000076849 0.000083024 -0.000028549 0.000056093 -0.000010413 -0.000021492 -0.000014731 -0.000082853 0.000022022 -0.000026725 0.000016284 0.000050721 -0.000057692 -0.000020103 0.000004093 -0.000010276 0.000030094 -0.000034682 0.000004919 0.000017828 0.000019302 0.000008420 -0.000050513 -0.000022173 0.000037843 0.000025166 -0.000012533 -0.000000156 0.000016940 -0.000016223 0.000009230 0.000000902 0.000004128 -0.000005068 -0.000011268 -0.000007015 -0.000004254 -0.000005970 0.000002232 -0.000002680 -0.000002080 0.000003194 -0.000000354 -0.000000415 0.000001283 0.000001317 0.000017791 -0.000001446 0.000006292 -0.000006360 -0.000017064 0.000008393 0.000002635 -0.000005403 -0.000004142 -0.000000597 0.000002900 0.000005034 0.000000301 -0.000006643 -0.000003174 0.000020615 -0.000011008 -0.000014660 0.000012257 0.000014636 0.000002602 208.17059999999992 AuxInfo=1/0/N:17,13,16,14,15,4,11,12,5,6,7,8,2,10,3,9,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s3;s9;s10;s10;s4;s11;s12;s14s15;s13;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257875 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,13,16,14,15,4,11,12,5,6,7,8,2,10,3,9,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s3;s9;s10;s10;s4;s11;s12;s14s15;s13;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15882.inp" -scrdir="/scratch/" chk=000257875-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 000257875 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 16 12 12 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 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 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 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| 0.000199 0.000047 0.032706 0.011897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.170494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.9365155266 198 464 198 59 59 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,13,16,14,15,4,11,12,5,6,7,8,2,10,3,9,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s3;s9;s10;s10;s4;s11;s12;s14s15;s13;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.077678 0.000000 2.403666 2.860425 0.000000 6.568664 1.529325 4.389551 0.000000 4.245113 1.420105 2.456380 2.564468 0.000000 4.820556 1.418957 2.458274 2.564514 2.438545 0.000000 2.858264 2.459879 1.420608 3.861749 1.407185 2.818370 0.000000 3.660978 2.461086 1.421770 3.864158 2.819007 1.409800 2.444611 0.000000 1.272746 4.360743 1.502183 5.889216 3.811767 3.854172 2.508474 2.570326 0.000000 2.403644 5.328119 2.612205 6.831097 5.039324 4.505790 3.848673 3.109934 1.505183 0.000000 3.654044 5.372550 3.109029 6.778286 5.328262 4.413555 4.359230 3.162182 2.568563 1.421498 0.000000 2.857671 6.613554 3.844295 8.120002 6.274661 5.766967 5.013807 4.357298 2.509322 1.421252 2.451263 0.000000 7.543416 2.555238 5.205823 1.518296 3.762525 3.040502 4.930741 4.402071 6.684204 7.376915 7.035857 8.714988 0.000000 4.815134 6.666021 4.506806 8.011684 6.715895 5.604914 5.771463 4.415253 3.854545 2.457446 1.412292 2.825715 8.114819 0.000000 4.243879 7.694965 5.038311 9.167662 7.485049 6.714552 6.278185 5.329340 3.814186 2.457157 2.829180 1.408728 9.599803 2.449796 0.000000 5.055497 7.720311 5.308859 9.122491 7.677350 6.647856 6.598990 5.355525 4.342516 2.839312 2.449749 2.447084 9.335023 1.414172 1.416518 0.000000 8.611834 3.668929 6.253322 2.550979 4.971162 3.888946 6.112116 5.268113 7.707932 8.302564 7.912375 9.588828 1.356586 8.888210 10.399605 10.085283 0.000000 6.864314 2.156211 4.860290 1.108690 2.631868 3.448251 4.033697 4.610676 6.325638 7.386984 7.387733 8.687466 2.156003 8.669249 9.794823 9.789588 3.218155 0.000000 6.936619 2.166951 4.859899 1.108632 3.151137 2.988810 4.384350 4.275322 6.321816 7.297528 7.363703 8.497048 2.150362 8.589643 9.570350 9.614300 2.656045 1.775364 0.000000 4.908662 2.178958 3.447030 2.763625 1.096861 3.433657 2.170867 3.915858 4.678810 5.982097 6.309878 7.181517 4.054115 7.702569 8.428478 8.658877 5.277462 2.378870 3.317338 0.000000 5.777774 2.174744 3.450289 2.759520 3.431554 1.096197 3.914506 2.175336 4.741705 5.172672 4.900413 6.381612 2.773083 5.920017 7.184586 6.985952 3.281902 3.804085 3.030348 4.338835 0.000000 2.544699 3.457368 2.165616 4.747298 2.184756 3.913116 1.095039 3.429386 2.673635 4.103033 4.797927 5.105495 5.881620 6.182403 6.424074 6.884611 7.100542 4.733093 5.250460 2.517070 5.009171 0.000000 3.989794 3.447839 2.184126 4.734104 3.913612 2.170827 3.439912 1.094988 2.803009 2.816758 2.699200 3.926874 5.067991 3.744140 4.697321 4.623881 5.758960 5.574869 5.067601 5.010463 2.498338 4.335277 0.000000 3.979031 4.642280 2.817078 5.972813 4.696864 3.745393 3.928136 2.701279 2.798787 2.184503 1.094935 3.445243 6.122411 2.174762 3.923765 3.439809 7.038759 6.557907 6.655936 5.663421 4.223817 4.498342 2.451188 0.000000 2.546260 6.894579 4.094736 8.404954 6.415627 6.174796 5.100450 4.793513 2.672959 2.166608 3.434327 1.095065 9.160228 3.920341 2.186746 3.447664 10.052681 8.918979 8.698185 7.246326 6.864829 5.035492 4.496985 4.337917 0.000000 7.536091 2.866920 5.206090 2.227376 3.901202 3.274490 4.956872 4.473848 6.627849 7.222041 6.728121 8.609882 1.100693 7.754383 9.427825 9.050710 2.125609 2.608207 3.114951 4.201588 3.109836 5.866543 5.121654 5.728537 9.141375 0.000000 5.768626 7.004666 5.174106 8.239747 7.186065 5.923092 6.385167 4.904298 4.740072 3.448575 2.175743 3.921175 8.144460 1.095598 3.443161 2.179551 8.856034 8.909973 8.877865 8.162845 6.104331 6.869723 4.225499 2.501052 5.015643 7.685509 0.000000 4.910963 8.675347 5.980896 10.153617 8.427798 7.700397 7.184824 6.310677 4.682721 3.448672 3.924684 2.174074 10.628602 3.442643 1.095504 2.181378 11.405264 10.782044 10.505037 9.350525 8.160925 7.255283 5.664191 5.019247 2.523371 10.491393 4.348689 0.000000 6.124316 8.715318 6.382676 10.081307 8.729215 7.597360 7.677812 6.350229 5.438182 3.935168 3.442299 3.439884 10.201708 2.180082 2.182580 1.095856 10.893259 10.773570 10.576306 9.716640 7.849492 7.969224 5.556561 4.343810 4.356122 9.884580 2.511029 2.513572 0.000000 9.393143 4.564832 6.999838 3.547695 5.866201 4.633481 6.951035 5.943634 8.414910 8.871833 8.325648 10.167474 2.144323 9.183183 10.871875 10.425950 1.095687 4.140924 3.749060 6.194936 3.916784 7.949974 6.320518 7.414119 10.717196 2.471167 9.022305 11.891861 11.161228 0.000000 8.872315 3.991087 6.585715 2.819564 5.284321 4.212459 6.436602 5.591922 8.031071 8.687229 8.427048 9.904065 2.146157 9.425688 10.756251 10.540992 1.097541 3.514748 2.464058 5.563775 3.577505 7.417249 6.060182 7.638633 10.286123 3.114186 9.473189 11.717037 11.365114 1.867958 0.000000 C16H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,13,16,14,15,4,11,12,5,6,7,8,2,10,3,9,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s1s3;s9;s10;s10;s4;s11;s12;s14s15;s13;s4;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0401551 0.2099617 0.1809624 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= 8515 NPrTT= 43764 LenC2= 7484 LenP2D= 24616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.85D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -692.107245333487 -692.194413114193 -0.087167780706 -692.244289589337 -0.049876475143 -691.721014584166 0.523275005171 -692.329063596682 -0.608049012517 -692.368495576323 -0.039431979641 -692.371652165306 -0.003156588983 -692.371854637517 -0.000202472211 -692.371916696491 -0.000062058974 -692.371920173781 -0.000003477290 -692.372000864275 -0.000080690495 -692.372000738522 0.000000125753 -692.372001116771 -0.000000378249 -692.372001222911 -0.000000106140 -692.372001247516 -0.000000024604 -692.372001248695 -0.000000001179 -692.372001248748 -0.000000000053 -692.372001248739 0.000000000008 -692.372001249 18 6.887203446413e+02 -3.665078197573e+03 1.256049336156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 5.25D+02 1.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 1.30D+02 1.71D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 4.69D-01 6.45D-02. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 1.65D-04 9.73D-04. 66 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 2.01D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 1.71D-12 9.99D-08. 3 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 9.38D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.704 0.092 177.339 -4.784 2.891 99.223 432.222 14.459 391.571 -18.075 11.608 179.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781S 2018-02-22T17:04:33.000+01:00 -18.74882 -9.98653 -9.92878 -9.92312 -9.92118 -9.91978 -9.91916 -9.91813 -9.91730 -9.91580 -9.91577 -9.91410 -9.91392 -9.91359 -9.91314 -9.91203 -9.90049 -0.94253 -0.79175 -0.78575 -0.73637 -0.70337 -0.68657 -0.68385 -0.68276 -0.63141 -0.58403 -0.55797 -0.55574 -0.54304 -0.50779 -0.50377 -0.47641 -0.44706 -0.43062 -0.42447 -0.41184 -0.40386 -0.39976 -0.39112 -0.38358 -0.38234 -0.38053 -0.36481 -0.35227 -0.34351 -0.33388 -0.32455 -0.32103 -0.31230 -0.31019 -0.30280 -0.30004 -0.23985 -0.23827 -0.23596 -0.23511 -0.22569 -0.19973 -0.10072 -0.05399 -0.04773 -0.04410 -0.02921 0.00473 0.08107 0.08907 0.09558 0.10265 0.10759 0.10994 0.11910 0.12380 0.13155 0.14219 0.14457 0.14778 0.15108 0.15561 0.15724 0.16335 0.17430 0.19342 0.19611 0.20142 0.21372 0.21942 0.22245 0.22935 0.24302 0.24957 0.26188 0.26633 0.27601 0.27960 0.28489 0.28903 0.29635 0.31277 0.31576 0.32062 0.32386 0.33052 0.33804 0.34501 0.35132 0.35812 0.36014 0.36514 0.36978 0.37335 0.37683 0.38539 0.38972 0.39172 0.39749 0.40119 0.40873 0.41172 0.42709 0.42975 0.43483 0.44484 0.45487 0.46585 0.47481 0.48969 0.49805 0.50567 0.51939 0.52174 0.53814 0.55569 0.57836 0.58186 0.60599 0.60914 0.62199 0.63073 0.63876 0.64985 0.66359 0.67541 0.70213 0.71478 0.73881 0.76755 0.79888 0.82992 0.83227 0.84561 0.88739 0.89911 0.90622 0.91067 0.93792 0.95073 0.96400 0.96735 0.98401 1.00322 1.01650 1.03295 1.05446 1.06649 1.09669 1.10739 1.11901 1.12147 1.16942 1.17785 1.20071 1.23926 1.25577 1.29140 1.32493 1.36813 1.40868 1.47151 1.48506 1.66456 22.26499 22.40427 22.42894 22.50915 22.54479 22.55656 22.57088 22.59687 22.64121 22.65339 22.66655 22.68021 22.68411 22.73111 22.76702 22.78150 41.55001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C 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 -0.227987 0.489092 0.299299 -0.620162 -0.451899 -0.382899 -0.360203 -0.370974 0.007262 0.291258 -0.370773 -0.361027 -0.027788 -0.237361 -0.232243 -0.230108 -0.586152 0.218568 0.229151 0.235067 0.247576 0.270941 0.266059 0.267104 0.271482 0.232483 0.231011 0.232429 0.232594 0.217716 0.220485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.227987 0.489092 0.299299 -0.172443 -0.216833 -0.135323 -0.089262 -0.104915 0.007262 0.291258 -0.103668 -0.089545 0.204694 -0.006350 0.000186 0.002487 -0.147951 0.00000 -5.72131786e-01 -1.26100633e+00 6.15052078e-02 2.63704376e+02 9.18825965e-02 1.77339098e+02 -4.78355050e+00 2.89082977e+00 9.92226289e+01 -9.6527 -3.2296 0.0004 0.0006 0.0007 5.0057 29.6137 39.9873 47.5121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5229 39.8924 47.5042 76.5000 80.6257 112.6513 156.6541 182.8659 223.9635 250.6416 296.1994 357.1776 373.7210 399.0455 402.8047 413.3310 440.4429 490.0748 547.5869 581.1103 613.5214 632.3155 647.2123 686.8796 697.4189 707.5490 748.6714 790.5392 811.2725 854.9464 861.9967 866.3193 906.4649 918.8862 936.0269 946.0150 951.2082 978.6896 986.9867 989.2577 992.8285 1004.1586 1013.7616 1015.8732 1026.7212 1083.6985 1109.7738 1120.0918 1150.8398 1174.0904 1187.0711 1193.5274 1205.0978 1214.7820 1279.5707 1283.6393 1292.5740 1315.6179 1320.0122 1377.4322 1382.9953 1408.6868 1426.1600 1433.0191 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