Gaussian 09 GINC-KIMIK2022 CBGUSER 000066356 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,8,9,7,5,6,4,3,10,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s3;s3;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13898.inp" -scrdir="/scratch/" chk=000066356.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066356 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 4 10 10 4 8 9 12 13 14 6 7 15 16 10 17 18 11 19 20 21 22 23 24 25 26 27 28 29 1.4312 1.3662 1.2234 1.5311 1.5302 1.5271 1.0975 1.0968 1.097 1.5277 1.5281 1.0971 1.0973 1.5117 1.0958 1.0957 1.5202 1.0961 1.0963 1.0953 1.0953 1.0948 1.0951 1.0951 1.0954 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 4 8 8 9 1 1 1 3 3 13 6 6 6 7 7 15 5 5 5 10 10 17 5 5 5 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 2 7 7 7 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 8 9 12 9 12 12 3 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 6 6 27 28 29 28 29 29 115.5186 111.3596 110.4207 108.5037 110.3401 107.3685 108.745 109.9181 108.7792 109.2273 109.7403 110.3223 108.8226 111.3399 109.7276 109.6037 109.7975 109.5994 106.6595 112.0069 109.763 109.6639 108.0312 108.2629 109.0484 111.4887 109.8398 109.8845 109.2455 109.0499 107.2308 110.7131 111.2206 111.2055 107.9805 107.5309 108.0396 110.8122 110.8004 111.3188 107.7314 108.0101 108.0291 125.8961 108.8668 125.2371 110.9952 111.0181 110.2587 108.3077 108.083 108.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 8 8 8 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 5 5 5 19 19 19 20 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 13 14 2 6 1 13 14 1 13 14 1 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 179.9976 59.8217 -58.8311 -0.0029 179.9199 60.8604 -179.5481 -59.6515 -176.1929 -56.6014 63.2952 -57.1018 62.4897 -177.6137 179.8771 59.8206 -60.6421 56.8842 -63.1723 176.365 -61.4785 178.465 58.0024 178.2321 58.6992 -61.5424 -58.2288 -177.7617 61.9967 59.2877 -60.2452 179.5132 178.3955 58.3975 -61.3818 -59.8421 -179.8401 60.3807 56.9668 -63.0312 177.1895 -178.4326 60.3266 -57.4082 59.8455 -61.3953 -179.13 -57.0014 -178.2422 64.023 179.0683 -1.0082 -59.9272 119.9962 58.0326 -122.044 -60.1725 60.351 -179.9105 61.4137 -178.0628 -58.3243 178.3172 -61.1593 58.5792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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= 5253 NPrTT= 25936 LenC2= 4748 LenP2D= 15742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.14D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00017226 0.00000002 0.00000001 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.82308 2.64382 2.36744 2.90028 2.92054 2.92512 2.09501 2.08997 2.09195 2.91248 2.91974 2.09288 2.09096 2.87369 2.09669 2.09079 2.91714 2.09652 2.09674 2.08889 2.09289 2.08540 2.08780 2.09025 2.09203 2.09060 2.09043 2.08894 2.02972 1.94633 1.90405 1.87663 1.94470 1.89433 1.89589 1.87942 1.88929 1.89547 1.95591 1.95216 1.88982 1.95816 1.91159 1.90776 1.91421 1.91866 1.85033 1.97670 1.92374 1.94540 1.87600 1.89290 1.84298 1.96442 1.91135 1.90714 1.91137 1.91114 1.85522 1.93340 1.93140 1.93605 1.88141 1.89122 1.88864 1.92824 1.95093 1.93649 1.88299 1.87812 1.88449 2.14414 1.92767 2.21130 1.93707 1.93646 1.94605 1.87728 1.88191 1.88233 -3.09434 1.07086 -0.97729 -0.01731 3.11240 1.09868 -3.10864 -0.98258 -3.02903 -0.95316 1.17290 -0.97602 1.09985 -3.05727 -3.09688 1.10063 -0.99583 1.05407 -1.03160 -3.12807 -1.03277 -3.11845 1.06827 3.12685 1.02978 -1.07483 -0.99989 -3.09695 1.08162 1.08603 -1.01103 -3.11565 3.06812 0.96579 -1.07477 -1.08506 3.09579 1.05523 0.93514 -1.16719 3.07543 3.13954 1.00910 -1.01648 1.01103 -1.11941 3.13819 -1.01688 3.13587 1.11029 2.94270 -0.21135 -1.21126 1.91788 0.77355 -2.38050 -1.04123 1.04498 -3.13965 1.08920 -3.10778 -1.00923 3.11706 -1.07992 1.01863 0.00001 0.00006 -0.00013 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00003 -0.00003 0.00002 -0.00004 -0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00007 -0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00008 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00014 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00004 -0.00003 -0.00006 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00010 0.00005 -0.00003 -0.00003 -0.00003 0.00002 -0.00004 -0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 2.82295 2.64375 2.36740 2.90027 2.92058 2.92510 2.09500 2.08998 2.09195 2.91251 2.91977 2.09287 2.09095 2.87378 2.09668 2.09077 2.91717 2.09651 2.09673 2.08889 2.09288 2.08540 2.08779 2.09025 2.09202 2.09059 2.09042 2.08894 2.02987 1.94631 1.90406 1.87663 1.94471 1.89433 1.89589 1.87943 1.88934 1.89551 1.95588 1.95209 1.88983 1.95817 1.91160 1.90776 1.91420 1.91865 1.85034 1.97676 1.92370 1.94539 1.87597 1.89289 1.84300 1.96445 1.91133 1.90713 1.91136 1.91113 1.85523 1.93341 1.93141 1.93608 1.88140 1.89120 1.88862 1.92823 1.95094 1.93649 1.88299 1.87812 1.88448 2.14414 1.92769 2.21129 1.93708 1.93646 1.94607 1.87728 1.88189 1.88232 -3.09424 1.07097 -0.97725 -0.01734 3.11237 1.09865 -3.10862 -0.98262 -3.02905 -0.95313 1.17287 -0.97603 1.09988 -3.05730 -3.09688 1.10063 -0.99584 1.05407 -1.03161 -3.12807 -1.03278 -3.11845 1.06826 3.12686 1.02980 -1.07482 -0.99989 -3.09695 1.08162 1.08604 -1.01103 -3.11564 3.06810 0.96579 -1.07477 -1.08508 3.09579 1.05523 0.93513 -1.16719 3.07544 3.13956 1.00912 -1.01646 1.01104 -1.11941 3.13820 -1.01685 3.13588 1.11031 2.94273 -0.21132 -1.21125 1.91789 0.77356 -2.38049 -1.04122 1.04499 -3.13965 1.08921 -3.10777 -1.00922 3.11707 -1.07991 1.01865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000015 0.000558 0.000172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.783956e-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 1 1 2 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 4 10 10 4 8 9 12 13 14 6 7 15 16 10 17 18 11 19 20 21 22 23 24 25 26 27 28 29 1.4939 1.3991 1.2528 1.5348 1.5455 1.5479 1.1086 1.106 1.107 1.5412 1.5451 1.1075 1.1065 1.5207 1.1095 1.1064 1.5437 1.1094 1.1095 1.1054 1.1075 1.1035 1.1048 1.1061 1.1071 1.1063 1.1062 1.1054 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 4 8 8 9 1 1 1 3 3 13 6 6 6 7 7 15 5 5 5 10 10 17 5 5 5 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 2 7 7 7 27 27 28 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 8 9 12 9 12 12 3 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 6 6 27 28 29 28 29 29 116.2946 111.5163 109.0941 107.5228 111.4229 108.5373 108.6267 107.6826 108.2484 108.6027 112.0653 111.8505 108.2788 112.1941 109.526 109.3068 109.6762 109.9313 106.0163 113.2568 110.2221 111.4632 107.4869 108.455 105.5951 112.5527 109.5121 109.2714 109.5133 109.5 106.2965 110.7759 110.6609 110.9274 107.7968 108.359 108.2111 110.48 111.7801 110.9527 107.8875 107.6083 107.9732 122.8504 110.4472 126.6984 110.9857 110.9512 111.5006 107.5605 107.8253 107.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 8 8 8 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 5 5 5 19 19 19 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 13 14 2 6 1 13 14 1 13 14 1 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 2 1 2 1 2 27 28 29 27 28 29 27 28 -177.2924 61.356 -55.9947 -0.9918 178.3274 62.9495 -178.1121 -56.2977 -173.5504 -54.6119 67.2024 -55.9217 63.0168 -175.1689 -177.4381 63.0615 -57.0571 60.3939 -59.1065 -179.2251 -59.1734 -178.6738 61.2076 179.155 59.0021 -61.5834 -57.2894 -177.4424 61.9722 62.225 -57.928 -178.5134 175.7905 55.3355 -61.5799 -62.1692 177.3759 60.4604 53.5797 -66.8752 176.2093 179.8824 57.8172 -58.2402 57.9277 -64.1375 179.8051 -58.2627 179.6722 63.6148 168.604 -12.1093 -69.4001 109.8866 44.321 -136.3923 -59.6581 59.8727 -179.8889 62.4064 -178.0628 -57.8244 178.5942 -61.8751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,8,9,7,5,6,4,3,10,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s3;s3;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307194 0.000000 2.426098 4.226622 0.000000 1.431237 2.716769 1.531137 0.000000 3.704040 2.821085 6.126622 4.883489 0.000000 2.342523 2.432240 4.752073 3.676768 1.527742 0.000000 4.866015 4.335995 7.270063 6.176069 1.528104 2.523526 0.000000 2.934295 4.908624 1.530194 2.528351 6.430223 4.997667 7.407076 0.000000 3.769894 5.125142 1.527079 2.511568 7.384522 6.108198 8.629620 2.509566 0.000000 1.366222 1.223373 3.687963 2.366386 2.519908 1.511673 3.873272 4.201890 4.874108 0.000000 6.181565 5.213543 8.607041 7.400779 2.519538 3.876157 1.520207 8.797846 9.897935 5.038740 0.000000 2.641090 4.620659 1.097477 2.148355 6.225112 4.801008 7.258898 2.132739 2.147923 3.935329 8.644580 0.000000 2.064511 2.681046 2.163766 1.096833 5.051165 4.013422 6.415420 3.476401 2.722812 2.634760 7.545826 2.493675 0.000000 2.070250 2.673389 2.171284 1.096998 5.058774 4.016029 6.412043 2.775950 2.785833 2.634500 7.537470 3.064362 1.784057 0.000000 4.008840 2.780780 6.356758 5.040134 1.097148 2.160857 2.162065 6.897388 7.510039 2.765947 2.763027 6.392087 4.966786 5.286294 0.000000 4.001448 2.729086 6.351184 5.023116 1.097326 2.159408 2.159672 6.575327 7.519725 2.741630 2.737582 6.629143 5.251390 4.957301 1.760157 0.000000 2.581358 3.108394 4.819621 3.934799 2.160334 1.095843 2.752256 4.719565 6.241085 2.124041 4.157536 4.946359 4.524175 4.158054 3.067074 2.510377 0.000000 2.570050 3.121310 4.805788 3.928508 2.158983 1.095726 2.774634 5.151189 6.203816 2.126950 4.188278 4.602250 4.153125 4.520789 2.493247 3.064706 1.784727 0.000000 5.010569 4.785802 7.340371 6.364156 2.161816 2.769026 1.096093 7.541705 8.735361 4.180662 2.147305 7.164094 6.541226 6.773056 2.504038 3.067091 3.101721 2.568705 0.000000 4.981001 4.750696 7.309353 6.330258 2.162508 2.746586 1.096260 7.217174 8.720324 4.149300 2.144925 7.348556 6.744084 6.501793 3.069386 2.519216 2.519546 3.102130 1.764961 0.000000 3.929196 5.971978 2.174103 3.483053 7.433059 5.963965 8.338080 1.095292 2.737067 5.240690 9.764989 2.482511 4.313976 3.780009 7.899043 7.626337 5.652325 6.009566 8.400880 8.111807 0.000000 3.319922 4.927010 2.180459 2.789950 6.594630 5.277418 7.628688 1.095277 2.795017 4.392479 8.940729 3.059309 3.789902 2.587995 7.115355 6.556894 4.922612 5.638397 7.911906 7.384841 1.771989 0.000000 2.628333 4.757396 2.179908 2.796005 5.808397 4.338363 6.627157 1.094797 3.470713 3.847090 8.062222 2.466896 3.797930 3.145219 6.381088 6.025003 3.920577 4.448960 6.726282 6.355091 1.766535 1.772252 0.000000 4.586286 6.150734 2.172452 3.470957 8.271245 6.919972 9.439449 2.748232 1.095092 5.792841 10.765401 2.487759 3.728427 3.792818 8.435802 8.455304 6.974810 6.928940 9.483530 9.474708 2.519526 3.138542 3.744308 0.000000 4.056489 5.115357 2.172301 2.753921 7.497018 6.316123 8.800095 3.468989 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80166 -18.75574 -10.01953 -9.94362 -9.90468 -9.89997 -9.88389 -9.88384 -9.88318 -9.87610 -9.87295 -1.02604 -0.94616 -0.74471 -0.72905 -0.68251 -0.63871 -0.61877 -0.57931 -0.52515 -0.51152 -0.50312 -0.45084 -0.43874 -0.42832 -0.41253 -0.39844 -0.38393 -0.37774 -0.37424 -0.35359 -0.34045 -0.33569 -0.33347 -0.31914 -0.30607 -0.29893 -0.29091 -0.29028 -0.28396 -0.27967 -0.27923 -0.25438 -0.22465 -0.03169 0.07290 0.08375 0.08974 0.10240 0.11755 0.12332 0.12488 0.12819 0.14144 0.15105 0.15984 0.16032 0.16310 0.17500 0.17875 0.18411 0.18640 0.19767 0.20093 0.20469 0.20629 0.21055 0.21504 0.22404 0.23776 0.24958 0.25433 0.26247 0.27550 0.27667 0.28063 0.28475 0.28850 0.30280 0.31302 0.31841 0.32805 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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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13231 0.85932 0.94759 0.88018 0.99620 1.20434 1.25734 0.12221 0.38531 0.45028 1.13248 0.85920 0.97515 0.84140 1.31226 1.07029 1.01749 0.43664 0.21333 0.35690 1.17429 0.81416 0.72675 0.52729 0.85583 0.86581 0.91177 0.02629 0.03799 0.14865 1.17434 0.81415 0.74808 0.59538 0.76070 0.88376 0.97264 0.00854 0.10314 0.20321 1.17426 0.81426 0.72591 0.59433 0.85257 0.89349 0.93159 0.03820 0.11295 0.21249 1.17420 0.81413 0.72650 0.63516 0.87007 0.90208 0.93419 0.08262 0.16918 0.21914 1.17425 0.81427 0.72582 0.58848 0.86616 0.89025 0.92039 0.04129 0.14333 0.18754 1.17422 0.81432 0.72668 0.67772 0.93138 0.89312 0.89838 0.23383 0.16925 0.18083 1.17422 0.81431 0.72602 0.68343 0.88692 0.91151 0.92546 0.16449 0.19752 0.21946 1.17457 0.81393 0.80564 0.21909 0.86065 0.87157 0.73591 0.04360 0.08535 0.16062 1.17422 0.81433 0.72652 0.67071 0.88732 0.91328 0.92283 0.15466 0.20621 0.22829 0.51981 0.26315 0.51865 0.25778 0.51681 0.26967 0.51645 0.27166 0.51607 0.27200 0.51211 0.24896 0.51221 0.24731 0.51957 0.28381 0.51949 0.28513 0.51530 0.27015 0.51457 0.28202 0.51371 0.24602 0.51429 0.26169 0.51549 0.26779 0.51388 0.27494 0.51525 0.27103 0.51521 0.27090 0.51616 0.26645 0.9355 1.6161 -0.5938 1.9595 -62.7714 -74.5740 -67.7526 -2.9369 0.3327 1.8650 5.5946 -6.2080 0.6134 -2.9369 0.3327 1.8650 21.9044 1.3930 -1.0556 3.2193 -0.3028 -4.0462 0.2252 -3.8436 -4.6099 -2.1950 -4389.2200 -418.7115 -149.6718 10.1139 -12.8182 -3.4009 2.8698 -3.8939 -8.4089 -792.3505 -746.3971 -91.4963 -5.4916 -4.7421 -2.7464 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 0 140.0951 AuxInfo=1/0/N:11,8,9,7,5,6,4,3,10,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s3;s3;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329887 0.000000 2.445425 4.257693 0.000000 1.493907 2.755459 1.534763 0.000000 3.770497 2.918059 6.212703 5.007145 0.000000 2.399236 2.481738 4.827086 3.789209 1.541218 0.000000 4.957991 4.439108 7.380110 6.325001 1.545061 2.561562 0.000000 2.960001 4.912612 1.545484 2.546355 6.532042 5.053751 7.519534 0.000000 3.811493 5.179433 1.547907 2.511130 7.495652 6.207196 8.763111 2.555794 0.000000 1.399051 1.252798 3.745810 2.457810 2.557090 1.520693 3.925875 4.237096 4.960612 0.000000 6.298585 5.357863 8.742009 7.574859 2.568988 3.941103 1.543685 8.962219 10.056676 5.124889 0.000000 2.617329 4.636646 1.108631 2.146892 6.244722 4.842782 7.316509 2.169567 2.172855 3.959675 8.701728 0.000000 2.118879 2.730418 2.203168 1.105963 5.144152 4.130622 6.549453 3.521238 2.736513 2.732201 7.678678 2.530150 0.000000 2.124229 2.674856 2.201286 1.107011 5.192910 4.096544 6.550414 2.793159 2.836983 2.699479 7.730798 3.088547 1.793493 0.000000 4.032704 2.976068 6.394295 5.138488 1.107502 2.177826 2.183137 6.952539 7.579086 2.826504 2.800229 6.336508 5.038704 5.430448 0.000000 4.097352 2.728038 6.475212 5.152540 1.106489 2.174243 2.185660 6.751194 7.660824 2.756380 2.806436 6.684684 5.307301 5.105415 1.768362 0.000000 2.711284 3.102648 4.966138 4.092980 2.188276 1.109520 2.779962 4.847117 6.403274 2.134837 4.228059 5.084502 4.678169 4.252016 3.100202 2.562648 0.000000 2.533663 3.240285 4.784294 3.986268 2.201668 1.106397 2.846755 5.067028 6.221245 2.145190 4.278993 4.549742 4.274786 4.549040 2.540637 3.105047 1.764988 0.000000 5.052892 4.932974 7.389607 6.482890 2.182457 2.789147 1.109432 7.556498 8.816797 4.231192 2.181265 7.163266 6.685164 6.878384 2.543022 3.099687 3.085124 2.621469 0.000000 5.108376 4.786539 7.464352 6.497091 2.179428 2.788773 1.109548 7.376345 8.891267 4.186147 2.181179 7.478890 6.892708 6.626255 3.096185 2.539234 2.546571 3.177241 1.775605 0.000000 3.935528 5.983397 2.195991 3.508217 7.502111 5.991054 8.410364 1.105394 2.817413 5.265109 9.888042 2.510758 4.372076 3.824950 7.911871 7.785569 5.756952 5.877336 8.357569 8.243595 0.000000 3.417257 4.974269 2.196121 2.831547 6.801775 5.409491 7.839135 1.107508 2.806240 4.493866 9.226008 3.097550 3.837216 2.627438 7.290179 6.844711 5.108711 5.630813 8.020927 7.621637 1.787967 0.000000 2.600953 4.685190 2.196520 2.786255 5.843560 4.329650 6.682205 1.103546 3.519124 3.803702 8.165977 2.525354 3.820490 3.097859 6.366894 6.133809 3.990581 4.299658 6.682883 6.466290 1.791130 1.791173 0.000000 4.626857 6.209490 2.193930 3.480377 8.378355 7.016782 9.568522 2.788631 1.104814 5.878179 10.918242 2.529622 3.762467 3.843615 8.490534 8.604167 7.142819 6.928867 9.547158 9.653231 2.596822 3.125906 3.810065 0.000000 4.107603 5.201804 2.211353 2.770835 7.603889 6.431886 8.936119 3.527337 1.106114 5.123049 10.148865 2.521917 2.533609 3.215633 7.526340 7.791880 6.803561 6.407852 8.967072 9.195108 3.824223 3.836991 4.379697 1.787402 0.000000 4.177176 5.214016 2.201624 2.779806 7.728272 6.504640 9.044348 2.834129 1.107053 5.173787 10.291790 3.102306 3.084763 2.654248 7.875519 7.737496 6.621308 6.694896 9.225280 9.110715 3.206139 2.632622 3.839515 1.784984 1.790185 0.000000 6.496618 5.432566 8.910192 7.702735 2.833250 4.264504 2.197746 9.308845 10.159219 5.304124 1.106299 8.803882 7.650056 7.933832 2.611607 3.164270 4.793556 4.491904 2.549130 3.107761 10.236756 9.628682 8.581338 11.043524 10.131814 10.444269 0.000000 6.542776 5.304569 8.975254 7.718304 2.834365 4.266227 2.197240 9.164142 10.227576 5.271700 1.106207 9.066060 7.837288 7.719117 3.159995 2.620089 4.464946 4.839946 3.107303 2.544949 10.144690 9.299017 8.413874 11.138668 10.339071 10.346394 1.784954 0.000000 7.152274 6.393241 9.579870 8.492503 3.533806 4.759133 2.203578 9.706427 10.948492 6.060848 1.105418 9.492249 8.648829 8.674498 3.817408 3.824093 4.907305 4.973491 2.526962 2.530210 10.584664 9.998194 8.841477 11.765850 11.080398 11.212400 1.787333 1.787537 0.000000 3.4341193 0.3191249 0.3016541 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= 142 142 142 142 142 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 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= 5253 NPrTT= 25936 LenC2= 4718 LenP2D= 15615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.39D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.191584001461 -503.213515774319 -0.021931772857 -503.432654860068 -0.219139085749 -502.652948576669 0.779706283399 -503.465538173471 -0.812589596802 -503.545184302081 -0.079646128610 -503.546377099567 -0.001192797487 -503.546502090361 -0.000124990794 -503.546511613092 -0.000009522731 -503.546619455001 -0.000107841909 -503.546619628167 -0.000000173166 -503.546619582636 0.000000045532 -503.546619687782 -0.000000105146 -503.546619697383 -0.000000009601 -503.546619697499 -0.000000000116 -503.546619697531 -0.000000000033 -503.546619697526 0.000000000005 -503.546619698 17 5.016543742429e+02 -2.424046284401e+03 7.937378051875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.68053889e-01 6.35809384e-01 -2.33626605e-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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000471651 0.018187102 -0.005358340 0.005171274 -0.041198070 0.012447383 -0.003100593 0.006018372 0.003689414 0.028687996 -0.009895094 -0.001534570 0.001031952 0.003817037 -0.000267352 -0.004292632 -0.008713126 0.002099147 0.001065671 -0.003445721 0.000901142 -0.002471721 0.004557760 -0.000263414 -0.000211673 -0.004370201 -0.003046582 -0.024158619 0.034984717 -0.009877609 -0.005821262 0.002034689 -0.000591363 -0.001835138 0.000490986 -0.007599130 -0.000185939 -0.007596908 -0.001829539 0.000917925 -0.004349586 0.006052307 -0.000574592 -0.005314895 -0.002885507 -0.000110937 -0.003192514 0.005079580 0.001808350 0.007975084 0.000616762 0.002112351 0.006533188 -0.004716639 0.001124574 0.004123693 -0.007262042 0.002067651 0.007052468 0.003874871 0.005722439 0.003379588 -0.000981817 0.000858251 -0.002351606 0.007324590 -0.005444585 0.003155969 0.000059264 0.004725910 0.003514273 -0.000933789 0.001488549 -0.006691126 -0.004073413 0.001157389 -0.002446128 0.006757101 -0.001694730 -0.006044994 -0.003621956 -0.001052202 -0.003109544 0.006387260 -0.007457312 0.002894588 -0.000445757 0.041198070 0.008537980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.554704420859 -503.554704628671 -0.000000207812 -503.554710901405 -0.000006272733 -503.554711048841 -0.000000147437 -503.554710954279 0.000000094562 -503.554711115994 -0.000000161715 -503.554711116782 -0.000000000787 -503.554711116886 -0.000000000104 -503.554711116890 -0.000000000004 -503.554711117 9 5.009504146299e+02 -2.404628195071e+03 7.845404172576e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.798167 -18.754662 -10.021978 -9.947661 -9.909722 -9.909347 -9.891740 -9.891065 -9.888871 -9.880949 -9.880003 -0.999776 -0.922802 -0.737836 -0.724153 -0.676106 -0.630658 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13241 0.85927 0.95070 0.90087 0.97616 1.19408 1.24387 0.15743 0.40430 0.45557 1.13254 0.85916 0.97665 0.85642 1.30985 1.04804 1.01846 0.44952 0.23310 0.35746 1.17433 0.81418 0.72618 0.54264 0.84919 0.85738 0.90743 0.02526 0.03203 0.15031 1.17446 0.81412 0.74944 0.61775 0.73258 0.87639 0.96290 0.01877 0.10803 0.19802 1.17429 0.81429 0.72507 0.60776 0.84121 0.88588 0.93156 0.03929 0.11284 0.21229 1.17424 0.81416 0.72503 0.65309 0.86165 0.89334 0.93144 0.07921 0.16356 0.21652 1.17431 0.81430 0.72426 0.60755 0.85441 0.88030 0.91569 0.04244 0.14321 0.18486 1.17426 0.81435 0.72540 0.68920 0.92776 0.88317 0.89261 0.23657 0.16457 0.18291 1.17426 0.81434 0.72424 0.69607 0.87891 0.90433 0.91865 0.16656 0.19978 0.22122 1.17468 0.81393 0.80737 0.25203 0.84503 0.84941 0.72819 0.04082 0.07848 0.16122 1.17426 0.81437 0.72478 0.68573 0.87689 0.90522 0.91798 0.15515 0.20605 0.23184 0.51465 0.27111 0.51374 0.26077 0.51168 0.27187 0.51243 0.28307 0.51131 0.27208 0.50592 0.25775 0.50752 0.25100 0.51417 0.29323 0.51393 0.29450 0.51119 0.27661 0.50973 0.29037 0.50955 0.25040 0.51047 0.26759 0.51090 0.27348 0.50952 0.28186 0.51060 0.27788 0.51060 0.27645 0.51136 0.27281 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274648 -0.241187 -0.078936 -0.252461 -0.344491 -0.512231 -0.341324 -0.690799 -0.698361 0.248830 -0.692262 0.214238 0.225482 0.216455 0.204499 0.216611 0.236329 0.241485 0.192595 0.191563 0.212192 0.199892 0.240050 0.221946 0.215622 0.208611 0.211523 0.212953 0.215822 0.00000 3.16365799e-01 6.39865264e-01 -2.77790760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8041 1.6264 -0.7061 1.9469 -61.4278 -74.0659 -68.6628 -3.1434 0.3876 2.4931 6.6244 -6.0137 -0.6107 -3.1434 0.3876 2.4931 17.6395 -0.2197 -5.3756 3.1642 -1.8247 -4.0163 0.8131 -2.8203 -7.4608 -2.1537 -4504.6824 -422.3985 -157.7005 11.8017 -16.3515 0.1941 11.2135 0.0796 -0.0925 -817.4188 -771.9896 -94.0767 -4.9184 -4.4772 -0.5044 0 -503.5547111 6.073E-9 2.665E-5 4.9250725,-4.4710607,-0.4540118,-2.3370229,0.2881563,1.8535643 C01 [X(C9H18O2)] 0.3163658 0.6398653 -0.2777908 @ 0.000037594 -0.000007247 0.000002527 0.000005205 0.000127930 -0.000039006 0.000011145 -0.000027484 -0.000004575 0.000003034 0.000005941 0.000014139 -0.000037052 -0.000005420 -0.000008918 0.000046116 0.000059082 0.000013422 0.000033372 0.000011117 0.000002794 0.000002556 -0.000018247 -0.000006937 0.000019415 0.000013974 0.000017276 -0.000048426 -0.000153363 0.000047791 -0.000005937 -0.000015835 0.000000518 0.000004119 0.000007772 -0.000009146 -0.000005843 0.000001427 -0.000017061 -0.000000947 0.000007807 -0.000006701 0.000004004 -0.000000791 0.000005898 0.000004436 0.000004328 0.000006191 -0.000017834 -0.000018841 0.000004980 -0.000014563 -0.000015353 -0.000007061 -0.000003133 0.000000601 0.000001283 -0.000014629 -0.000001530 0.000002055 0.000001847 0.000004274 -0.000009911 -0.000001340 0.000007628 0.000000551 -0.000001712 0.000011059 -0.000002810 -0.000005685 -0.000007963 -0.000009745 -0.000000092 -0.000007940 -0.000003090 -0.000001170 0.000003085 -0.000005885 -0.000003256 0.000009694 0.000000194 -0.000004017 0.000000908 0.000001898 -0.000007208 0.000003387 0.000009329 140.0951 AuxInfo=1/0/N:11,8,9,7,5,6,4,3,10,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s3;s3;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000066356 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,8,9,7,5,6,4,3,10,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s3;s3;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17109.inp" -scrdir="/scratch/" chk=000066356-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 000066356 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000156 0.000035 0.083683 0.031821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.962178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.5826543829 146 336 146 44 44 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 0 140.0951 AuxInfo=1/0/N:11,8,9,7,5,6,4,3,10,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s3;s3;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329887 0.000000 2.445426 4.257694 0.000000 1.493908 2.755459 1.534764 0.000000 3.770497 2.918059 6.212703 5.007145 0.000000 2.399235 2.481737 4.827086 3.789208 1.541218 0.000000 4.957990 4.439108 7.380110 6.325001 1.545061 2.561562 0.000000 2.960002 4.912613 1.545484 2.546355 6.532042 5.053751 7.519534 0.000000 3.811493 5.179433 1.547906 2.511129 7.495651 6.207196 8.763111 2.555794 0.000000 1.399051 1.252798 3.745809 2.457810 2.557090 1.520693 3.925875 4.237096 4.960611 0.000000 6.298584 5.357862 8.742009 7.574858 2.568988 3.941103 1.543685 8.962219 10.056676 5.124889 0.000000 2.617329 4.636647 1.108631 2.146892 6.244722 4.842781 7.316509 2.169567 2.172854 3.959675 8.701728 0.000000 2.118879 2.730418 2.203168 1.105963 5.144152 4.130621 6.549452 3.521237 2.736513 2.732201 7.678678 2.530150 0.000000 2.124230 2.674857 2.201286 1.107010 5.192910 4.096544 6.550414 2.793159 2.836982 2.699479 7.730798 3.088547 1.793492 0.000000 4.032704 2.976068 6.394295 5.138488 1.107502 2.177825 2.183136 6.952539 7.579085 2.826505 2.800229 6.336508 5.038704 5.430448 0.000000 4.097352 2.728038 6.475212 5.152541 1.106489 2.174243 2.185660 6.751195 7.660824 2.756380 2.806435 6.684685 5.307301 5.105415 1.768362 0.000000 2.711284 3.102649 4.966138 4.092980 2.188276 1.109521 2.779962 4.847117 6.403274 2.134837 4.228058 5.084502 4.678168 4.252017 3.100202 2.562648 0.000000 2.533662 3.240285 4.784294 3.986268 2.201668 1.106397 2.846755 5.067029 6.221245 2.145191 4.278993 4.549743 4.274786 4.549041 2.540637 3.105047 1.764989 0.000000 5.052892 4.932974 7.389608 6.482891 2.182458 2.789148 1.109432 7.556498 8.816797 4.231193 2.181265 7.163267 6.685164 6.878385 2.543022 3.099688 3.085125 2.621469 0.000000 5.108376 4.786539 7.464352 6.497091 2.179428 2.788774 1.109548 7.376345 8.891266 4.186147 2.181180 7.478890 6.892708 6.626255 3.096185 2.539234 2.546571 3.177241 1.775605 0.000000 3.935527 5.983397 2.195991 3.508216 7.502110 5.991053 8.410363 1.105393 2.817413 5.265107 9.888041 2.510757 4.372075 3.824949 7.911870 7.785568 5.756952 5.877336 8.357568 8.243594 0.000000 3.417257 4.974269 2.196122 2.831546 6.801774 5.409491 7.839135 1.107509 2.806241 4.493865 9.226008 3.097551 3.837215 2.627438 7.290179 6.844710 5.108710 5.630813 8.020927 7.621636 1.787967 0.000000 2.600952 4.685190 2.196520 2.786255 5.843559 4.329649 6.682204 1.103546 3.519124 3.803701 8.165976 2.525354 3.820489 3.097859 6.366893 6.133809 3.990581 4.299658 6.682883 6.466289 1.791129 1.791173 0.000000 4.626857 6.209490 2.193929 3.480376 8.378354 7.016781 9.568521 2.788630 1.104814 5.878178 10.918241 2.529621 3.762467 3.843614 8.490533 8.604166 7.142818 6.928866 9.547158 9.653230 2.596821 3.125906 3.810064 0.000000 4.107603 5.201804 2.211352 2.770834 7.603889 6.431885 8.936118 3.527336 1.106114 5.123049 10.148864 2.521916 2.533609 3.215633 7.526339 7.791880 6.803561 6.407851 8.967072 9.195107 3.824223 3.836991 4.379696 1.787402 0.000000 4.177176 5.214016 2.201623 2.779805 7.728271 6.504639 9.044347 2.834129 1.107052 5.173786 10.291790 3.102305 3.084762 2.654247 7.875519 7.737496 6.621308 6.694896 9.225280 9.110715 3.206139 2.632622 3.839515 1.784984 1.790185 0.000000 6.496618 5.432566 8.910193 7.702735 2.833251 4.264505 2.197747 9.308846 10.159220 5.304125 1.106299 8.803882 7.650056 7.933833 2.611607 3.164271 4.793557 4.491904 2.549130 3.107761 10.236756 9.628682 8.581338 11.043524 10.131814 10.444269 0.000000 6.542776 5.304569 8.975254 7.718304 2.834365 4.266227 2.197240 9.164143 10.227577 5.271700 1.106206 9.066060 7.837288 7.719117 3.159995 2.620090 4.464946 4.839946 3.107302 2.544949 10.144689 9.299017 8.413873 11.138668 10.339071 10.346394 1.784954 0.000000 7.152274 6.393241 9.579870 8.492503 3.533806 4.759133 2.203578 9.706427 10.948492 6.060848 1.105418 9.492249 8.648828 8.674498 3.817408 3.824092 4.907304 4.973490 2.526961 2.530210 10.584663 9.998194 8.841476 11.765849 11.080397 11.212399 1.787333 1.787536 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:11,8,9,7,5,6,4,3,10,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s5;s3;s3;s1s2s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4341191 0.3191249 0.3016541 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= 5253 NPrTT= 25936 LenC2= 4718 LenP2D= 15615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.39D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.214961419938 -503.328223867187 -0.113262447248 -503.395168087842 -0.066944220655 -502.839471449203 0.555696638639 -503.507167739117 -0.667696289915 -503.540492301291 -0.033324562174 -503.554101476625 -0.013609175334 -503.554646398716 -0.000544922091 -503.554668176190 -0.000021777474 -503.554707028817 -0.000038852627 -503.554707130266 -0.000000101449 -503.554707205672 -0.000000075406 -503.554707225669 -0.000000019998 -503.554707244586 -0.000000018916 -503.554707245587 -0.000000001001 -503.554707245622 -0.000000000035 -503.554707245630 -0.000000000008 -503.554707246 17 5.009504413112e+02 -2.404628223052e+03 7.845404201122e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179201. 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= 10731 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= 4.99D-15 1.11D-09 XBig12= 1.02D+02 3.58D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 2.48D+01 1.10D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 7.42D-02 2.65D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 1.63D-05 3.60D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 5.67D-10 4.45D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 3.65D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.259 -0.090 96.719 -1.743 -1.497 83.572 166.916 5.557 171.292 -4.557 -12.446 141.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902S 2017-05-30T23:31:10.000+02:00 -18.79816 -18.75466 -10.02198 -9.94766 -9.90972 -9.90935 -9.89174 -9.89107 -9.88887 -9.88095 -9.88000 -0.99978 -0.92280 -0.73784 -0.72415 -0.67611 -0.63066 -0.61621 -0.58080 -0.52259 -0.50976 -0.49605 -0.43913 -0.43422 -0.42321 -0.40452 -0.39277 -0.38136 -0.37451 -0.37242 -0.34913 -0.33812 -0.33630 -0.33008 -0.31480 -0.30397 -0.30019 -0.29240 -0.29062 -0.28583 -0.28225 -0.27886 -0.25027 -0.22124 -0.03952 0.05438 0.08193 0.08732 0.09720 0.11454 0.11717 0.11991 0.12517 0.13675 0.14533 0.15335 0.15542 0.15687 0.16514 0.17353 0.17832 0.18013 0.18754 0.19437 0.19623 0.19941 0.20398 0.20635 0.21822 0.23160 0.23977 0.24131 0.26063 0.27080 0.27509 0.27973 0.28230 0.28534 0.30150 0.31022 0.31693 0.32529 0.33610 0.34107 0.35952 0.37132 0.37473 0.38402 0.40567 0.42209 0.42764 0.44934 0.45613 0.47402 0.48514 0.49730 0.51578 0.52825 0.55412 0.61413 0.68564 0.69582 0.74439 0.78431 0.83980 0.85484 0.86152 0.87561 0.92170 0.94099 0.95074 0.97170 0.97737 0.99338 1.01970 1.02950 1.04509 1.04922 1.06100 1.08416 1.10452 1.11200 1.12051 1.13404 1.14266 1.14786 1.19233 1.21270 1.23512 1.26591 1.33597 1.34249 1.45030 1.65167 1.75197 22.40295 22.47983 22.53411 22.59222 22.60673 22.62939 22.65689 22.66335 22.67209 41.51260 41.55053 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 C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274636 -0.241191 -0.078885 -0.252556 -0.344497 -0.512228 -0.341331 -0.690748 -0.698370 0.248827 -0.692260 0.214237 0.225509 0.216472 0.204503 0.216613 0.236330 0.241485 0.192600 0.191567 0.212180 0.199876 0.240032 0.221945 0.215620 0.208610 0.211523 0.212953 0.215822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.274636 -0.241191 0.135352 0.189425 0.076618 -0.034413 0.042836 -0.038660 -0.052196 0.248827 -0.051962 0.00000 3.14159708e-01 6.51498474e-01 -2.51973817e-01 1.36258611e+02 -8.97164840e-02 9.67190489e+01 -1.74313538e+00 -1.49688369e+00 8.35719767e+01 -22.5778 -15.0128 -0.0006 -0.0005 0.0006 6.2107 13.3101 31.9850 48.9861 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 -21.3375 31.0700 48.9109 61.7132 85.4558 107.6260 145.5794 179.7358 195.1026 225.9288 232.3174 234.1591 264.0719 299.3341 357.8827 410.0012 419.5386 507.9618 554.2289 669.8968 725.7563 789.9519 821.3696 863.4488 894.9409 906.4892 919.8997 920.8955 929.7461 964.6335 970.7245 1036.5345 1082.8167 1098.0245 1107.9791 1137.7702 1138.9653 1151.0410 1188.6655 1205.8880 1230.8540 1260.3772 1275.3883 1289.2754 1295.0550 1331.5059 1340.8038 1359.4998 1367.2419 1377.1766 1390.9145 1396.6632 1440.4323 1462.8284 1467.7848 1468.7687 1475.1883 1475.7725 1476.5884 1480.9098 1487.7690 1490.2441 1639.4110 2963.2803 2972.2492 2974.3244 2975.6492 2980.1176 2988.4920 2994.0711 2996.3054 3006.7944 3033.6602 3059.0806 3059.7509 3063.7086 3072.4486 3072.9912 3073.8500 3078.3378 3091.4491 2.0523 4.8401 2.3498 3.7437 2.6641 1.9499 3.3714 1.8889 1.2630 1.1402 3.1284 1.2438 2.6550 4.5851 2.5249 2.6907 2.0713 3.4102 2.8316 5.9632 1.1100 1.2772 2.9023 3.8493 1.5189 1.8883 1.3155 1.2806 2.1165 1.7157 2.0736 3.4489 2.0595 2.5343 1.7002 2.0456 2.9720 1.7490 1.7536 1.4459 1.2609 1.3791 1.1916 1.0638 1.3355 1.4897 1.4610 1.5744 1.6604 1.2130 1.2201 1.2270 1.0859 1.0663 1.0689 1.0451 1.0669 1.0610 1.0461 1.0492 1.0830 1.0576 9.8389 1.0590 1.0358 1.0365 1.0376 1.0634 1.0769 1.0610 1.0629 1.0992 1.0968 1.1052 1.1023 1.0994 1.1008 1.1007 1.0996 1.0989 1.0993 0.0006 0.0028 0.0033 0.0084 0.0115 0.0133 0.0421 0.0360 0.0283 0.0343 0.0995 0.0402 0.1091 0.2421 0.1905 0.2665 0.2148 0.5184 0.5125 1.5767 0.3445 0.4696 1.1536 1.6909 0.7167 0.9142 0.6559 0.6399 1.0780 0.9406 1.1512 2.1832 1.4227 1.8002 1.2297 1.5602 2.2715 1.3653 1.4599 1.2388 1.1255 1.2908 1.1420 1.0418 1.3196 1.5561 1.5475 1.7144 1.8287 1.3554 1.3907 1.4102 1.3275 1.3444 1.3568 1.3283 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