Gaussian 09 GINC-KIMIK2066 CBGUSER 000144745 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,11,10,12,6,5,4,1,2,3/E:(1,2,3)(4,5,6)(13,14,15)/CRV:7.3,8.3,9.3,10.3/rA:33OOOOCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s2;s3;s6;s10;s4s11;s7;s8;s9;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32048.inp" -scrdir="/scratch/" chk=000144745.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144745 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R33 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 5 7 5 8 5 9 6 12 6 10 13 16 17 14 18 19 15 20 21 11 22 12 23 24 25 26 27 28 29 30 31 32 33 1.4386 1.4197 1.4431 1.4233 1.4442 1.4205 1.3295 1.359 1.5385 1.3292 1.4902 1.0946 1.0942 1.4901 1.094 1.0947 1.4901 1.0949 1.095 1.4153 1.0801 1.3755 1.0803 1.0803 1.0939 1.0953 1.0953 1.0939 1.0953 1.0953 1.0938 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 5 6 1 1 1 2 2 3 4 4 5 1 1 1 13 13 16 2 2 2 14 14 18 3 3 3 15 15 20 6 6 11 10 10 12 4 4 11 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 1 2 3 4 5 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 12 2 3 6 3 6 6 5 10 10 13 16 17 16 17 17 14 18 19 18 19 19 15 20 21 20 21 21 11 22 22 12 23 23 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 114.6454 115.6039 115.2465 103.9433 113.218 110.9358 107.9737 113.754 107.3165 102.8876 113.6192 115.422 130.9588 109.5125 110.8035 111.12 109.037 107.9286 108.367 109.512 110.9713 110.104 108.1679 109.559 108.4882 109.5178 110.1141 109.7072 109.7396 109.7328 108.0093 103.95 129.0376 127.0124 106.1179 127.6103 126.2719 110.567 115.6315 133.8015 111.2804 110.9113 110.8628 108.517 108.4842 106.6267 111.2694 110.8587 110.9017 108.5023 108.526 106.6255 111.2428 110.8651 110.8603 108.5387 108.5473 106.6328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 12 12 6 6 1 1 2 2 3 3 4 4 5 5 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 22 22 10 10 23 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 6 6 12 12 6 6 6 6 6 6 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 2 3 6 13 16 17 1 3 6 14 18 19 1 2 6 15 20 21 5 10 11 24 4 10 4 10 4 10 11 22 11 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 23 12 23 4 24 4 24 -178.6606 52.0375 -59.9974 -179.9994 -59.6799 60.858 179.0358 -53.1149 59.9931 -179.9956 -60.6493 59.4787 64.7564 -64.2595 179.9999 -179.9956 -59.2368 59.5086 -179.988 -0.0069 0.002 180.0 -60.0229 119.9996 62.34 -117.6375 -177.3834 2.6391 0.0086 -179.9544 179.9857 0.0227 -179.9285 -59.0194 59.2372 58.6804 179.5894 -62.1539 -58.8348 62.0743 -179.6691 -179.9245 -59.0774 59.1691 59.0169 179.864 -61.8895 -59.0677 61.7794 -179.9741 -179.8442 -58.9647 59.2686 59.1698 -179.9507 -61.7174 -59.3641 61.5154 179.7487 -0.0066 -179.9879 179.9575 -0.0239 0.0029 -179.9946 179.9846 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7523 LenP2D= 24676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.71D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00088 0.00248 0.00403 0.00544 0.00819 0.00888 0.01006 0.01247 0.01540 0.01581 0.02105 0.02369 0.02437 0.03578 0.04356 0.04780 0.05601 0.05744 0.05818 0.05885 0.05926 0.05932 0.05947 0.05964 0.05986 0.05991 0.06019 0.08321 0.09612 0.10767 0.11141 0.11284 0.11932 0.12464 0.13531 0.13562 0.14196 0.14807 0.15638 0.15916 0.15986 0.16002 0.16007 0.16020 0.16039 0.16149 0.16227 0.16343 0.19088 0.19564 0.19960 0.21565 0.21978 0.22799 0.23253 0.23745 0.24390 0.26081 0.28022 0.29884 0.30765 0.33108 0.33426 0.33536 0.34047 0.34190 0.34196 0.34205 0.34211 0.34222 0.34248 0.34275 0.34324 0.34345 0.34380 0.34398 0.34476 0.34714 0.35099 0.35958 0.36015 0.36130 0.36284 0.39607 0.40182 0.41393 0.42461 0.43324 0.45983 0.51018 0.53326 0.56945 RFO step: Lambda=-2.41847784D-09. 1 2 3 0.00113668 0.00000120 0.00000000 0.00000088 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.73642 2.80510 2.73572 2.80368 2.77167 2.81127 2.66689 2.65620 2.85429 2.61500 2.88643 2.09369 2.09436 2.88620 2.09432 2.09499 2.88734 2.08931 2.09203 2.73796 2.05368 2.61684 2.05638 2.05288 2.08919 2.08506 2.08589 2.08912 2.08592 2.08498 2.08951 2.08660 2.08613 1.99873 1.99980 1.98469 1.85659 1.76641 1.95237 1.98897 1.95555 1.99269 1.81393 2.03549 1.91498 2.33272 1.85609 1.91122 1.90791 1.95343 1.94033 1.89427 1.85592 1.90793 1.91485 1.94133 1.95181 1.89160 1.86458 1.90095 1.90189 1.95970 1.94633 1.88929 1.86898 2.18174 2.23246 1.86365 2.21595 2.20359 1.92058 2.01558 2.34703 1.92266 1.92712 1.93507 1.89441 1.89506 1.88850 1.92299 1.93484 1.92669 1.89538 1.89474 1.88819 1.92157 1.93416 1.93494 1.89026 1.89290 1.88876 -3.06302 1.13523 -0.91600 -3.01188 -0.89812 1.17502 3.03673 -1.16380 0.89226 3.02107 -1.16472 0.90733 1.04620 -0.92352 -3.08341 -2.84012 -0.71961 1.33802 -3.14121 0.00015 -0.00026 3.14096 -0.98193 2.15996 1.03625 -2.10505 -3.11140 0.03049 0.00000 3.13962 3.14131 -0.00226 -3.11465 -1.02243 1.07041 1.08207 -3.10890 -1.01606 -1.03949 1.05273 -3.13762 3.11827 -1.06632 1.02571 1.04264 3.14124 -1.04992 -1.07505 1.02354 3.11556 -3.11090 -1.02006 1.07765 1.08939 -3.10296 -1.00524 -1.03449 1.05635 -3.12912 -0.00016 3.14108 -3.13970 0.00154 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0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00008 0.00007 -0.00020 -0.00021 -0.00020 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00031 0.00035 0.00032 0.00181 0.00185 0.00187 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00006 0.00009 0.00008 0.00010 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00010 0.00011 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00028 0.00027 0.00026 0.00029 0.00027 0.00027 0.00024 0.00023 0.00022 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00010 0.00000 -0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00005 -0.00005 0.00003 -0.00005 0.00009 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00013 0.00015 0.00015 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00038 0.00043 0.00042 0.00189 0.00191 0.00196 0.00000 0.00003 0.00001 -0.00002 0.00014 0.00010 0.00016 0.00012 0.00017 0.00013 -0.00005 0.00000 -0.00001 0.00004 0.00040 0.00037 0.00037 0.00040 0.00037 0.00037 0.00038 0.00036 0.00036 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00007 0.00007 0.00006 0.00058 0.00056 0.00057 0.00061 0.00059 0.00060 0.00051 0.00049 0.00050 0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00003 2.73644 2.80512 2.73575 2.80367 2.77168 2.81135 2.66690 2.65619 2.85429 2.61501 2.88643 2.09369 2.09436 2.88620 2.09432 2.09500 2.88733 2.08931 2.09204 2.73797 2.05368 2.61684 2.05638 2.05288 2.08919 2.08506 2.08589 2.08912 2.08592 2.08498 2.08951 2.08661 2.08613 1.99875 1.99980 1.98459 1.85659 1.76641 1.95231 1.98902 1.95553 1.99269 1.81395 2.03549 1.91497 2.33272 1.85611 1.91120 1.90790 1.95345 1.94031 1.89429 1.85592 1.90794 1.91485 1.94134 1.95181 1.89158 1.86461 1.90090 1.90184 1.95973 1.94628 1.88938 1.86899 2.18175 2.23245 1.86365 2.21595 2.20359 1.92059 2.01558 2.34701 1.92267 1.92709 1.93510 1.89440 1.89506 1.88850 1.92300 1.93483 1.92669 1.89538 1.89475 1.88819 1.92156 1.93414 1.93497 1.89026 1.89289 1.88876 -3.06305 1.13525 -0.91600 -3.01174 -0.89797 1.17517 3.03678 -1.16382 0.89226 3.02107 -1.16470 0.90734 1.04658 -0.92309 -3.08299 -2.83823 -0.71770 1.33998 -3.14122 0.00018 -0.00025 3.14094 -0.98179 2.16006 1.03641 -2.10492 -3.11124 0.03061 -0.00004 3.13962 3.14130 -0.00222 -3.11425 -1.02206 1.07078 1.08247 -3.10852 -1.01568 -1.03911 1.05308 -3.13726 3.11834 -1.06626 1.02576 1.04269 3.14128 -1.04989 -1.07499 1.02361 3.11562 -3.11033 -1.01951 1.07822 1.08999 -3.10237 -1.00465 -1.03398 1.05684 -3.12862 -0.00011 3.14110 -3.13970 0.00151 0.00022 -3.14085 -3.14099 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.006709 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 5 7 5 8 5 9 6 12 6 10 13 16 17 14 18 19 15 20 21 11 22 12 23 24 25 26 27 28 29 30 31 32 33 1.4481 1.4844 1.4477 1.4836 1.4667 1.4877 1.4113 1.4056 1.5104 1.3838 1.5274 1.1079 1.1083 1.5273 1.1083 1.1086 1.5279 1.1056 1.1071 1.4489 1.0868 1.3848 1.0882 1.0863 1.1056 1.1034 1.1038 1.1055 1.1038 1.1033 1.1057 1.1042 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 5 6 1 1 1 2 2 3 4 4 5 1 1 1 13 13 16 2 2 2 14 14 18 3 3 3 15 15 20 6 6 11 10 10 12 4 4 11 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 1 2 3 4 5 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 9 12 2 3 6 3 6 6 5 10 10 13 16 17 16 17 17 14 18 19 18 19 19 15 20 21 20 21 21 11 22 22 12 23 23 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 114.519 114.58 113.7142 106.3747 101.208 111.8624 113.9598 112.0447 114.1726 103.9303 116.6252 109.72 133.6548 106.3464 109.5046 109.315 111.9235 111.1727 108.5339 106.3366 109.3161 109.7125 111.2301 111.8307 108.3807 106.8325 108.9166 108.9703 112.2824 111.5167 108.2485 107.0848 125.0047 127.9104 106.7793 126.9644 126.2563 110.0411 115.484 134.4748 110.1604 110.4159 110.8714 108.5418 108.5792 108.203 110.1795 110.8581 110.3912 108.5971 108.5609 108.1855 110.0977 110.819 110.8639 108.3041 108.4551 108.2182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 5 5 5 12 12 6 6 1 1 2 2 3 3 4 4 5 5 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 22 22 10 10 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 5 5 5 7 7 7 5 5 5 8 8 8 5 5 5 9 9 9 6 6 12 12 6 6 6 6 6 6 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 2 3 6 13 16 17 1 3 6 14 18 19 1 2 6 15 20 21 5 10 11 24 4 10 4 10 4 10 11 22 11 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 23 12 23 4 24 4 -175.4983 65.0439 -52.4827 -172.5679 -51.4585 67.3234 173.9917 -66.681 51.1227 173.0945 -66.7334 51.9864 59.9427 -52.9139 -176.6666 -162.7268 -41.2307 76.663 -179.9782 0.0087 -0.0147 179.9636 -56.2604 123.7566 59.3725 -120.6105 -178.2702 1.7469 0.0001 179.8869 179.9839 -0.1293 -178.4561 -58.581 61.3298 61.9983 -178.1267 -58.2159 -59.5582 60.3169 -179.7723 178.664 -61.0956 58.7686 59.7391 179.9795 -60.1563 -61.596 58.6444 178.5086 -178.2417 -58.4454 61.7449 62.4172 -177.7865 -57.5962 -59.272 60.5242 -179.2855 -0.0091 179.9704 -179.8915 0.088 0.0148 -179.9577 -179.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 196.11529999999993 AuxInfo=1/0/N:13,14,15,7,8,9,11,10,12,6,5,4,1,2,3/E:(1,2,3)(4,5,6)(13,14,15)/CRV:7.3,8.3,9.3,10.3/rA:33OOOOCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s2;s3;s6;s10;s4s11;s7;s8;s9;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406022 0.000000 2.374823 2.418122 0.000000 2.831309 2.842096 3.552424 0.000000 1.438555 1.443133 1.444179 2.402842 0.000000 2.408835 2.402391 2.333217 1.329477 1.538537 0.000000 1.419740 3.688290 2.797932 3.373429 2.405919 2.862698 0.000000 3.698756 1.423277 2.885697 3.408309 2.425612 2.872307 4.830186 0.000000 2.925387 2.974098 1.420462 4.782781 2.419351 3.671660 3.398872 3.488932 0.000000 3.520969 3.500100 2.762195 2.247521 2.610518 1.329166 3.586204 3.567708 4.180325 0.000000 4.407760 4.393393 4.127974 2.247741 3.688507 2.162606 4.422647 4.415526 5.547548 1.415331 0.000000 4.044612 4.044764 4.436270 1.359046 3.551591 2.117844 4.277850 4.296789 5.789201 2.230691 1.375474 0.000000 2.376875 4.779412 4.181562 4.416663 3.700336 4.207554 1.490160 6.064236 4.495943 4.987489 5.645093 5.309224 0.000000 4.780884 2.379659 4.267997 4.449788 3.714450 4.213404 6.058100 1.490082 4.596351 4.966898 5.635116 5.327284 7.146173 0.000000 4.262583 4.319399 2.377496 5.929558 3.710865 4.687191 4.407383 4.523975 1.490113 4.829330 6.244160 6.754434 5.485080 5.626027 0.000000 2.077886 4.029174 2.471108 4.099491 2.684403 3.275232 1.094574 5.019443 2.863125 3.735995 4.784701 4.921999 2.117244 6.322073 3.589347 0.000000 2.081418 4.026286 3.158982 2.894089 2.697838 2.514892 1.094156 5.014634 4.089539 3.010539 3.608855 3.516284 2.102754 6.310302 4.995779 1.774830 0.000000 4.040173 2.082580 3.236423 2.939733 2.716635 2.527122 5.015647 1.094012 4.164007 2.986356 3.600047 3.542864 6.317917 2.105656 5.097329 5.270479 4.959363 0.000000 4.030391 2.072478 2.565074 4.127817 2.695084 3.281849 5.011316 1.094696 2.961855 3.718719 4.780670 4.940410 6.317389 2.123882 3.727577 4.959615 5.264955 1.776167 0.000000 2.607284 3.360295 2.070288 5.007089 2.685459 4.039499 2.942644 4.207251 1.094867 4.700934 6.000209 6.100359 3.753333 5.239193 2.126315 2.404851 3.843920 4.903419 3.872322 0.000000 3.330248 2.657403 2.065380 5.021655 2.681365 4.033849 4.142756 3.015955 1.095016 4.676930 5.988586 6.107488 5.175969 3.852542 2.126342 3.797938 4.847482 3.898632 2.463649 1.771757 0.000000 4.010579 3.980718 2.629616 3.289044 3.035227 2.177574 3.932286 3.893282 3.948860 1.080132 2.238397 3.280126 5.382811 5.341864 4.269558 3.772787 3.471244 3.422156 3.732228 4.587417 4.543673 0.000000 5.440270 5.422077 5.003386 3.287026 4.719363 3.215706 5.323895 5.308176 6.418441 2.244233 1.080335 2.194837 6.512023 6.492444 6.957395 5.606353 4.434523 4.414558 5.595096 6.913763 6.896965 2.724881 0.000000 4.783229 4.789588 5.452872 2.069851 4.448061 3.120169 5.031644 5.060088 6.770256 3.302722 2.261857 1.080304 5.869803 5.900368 7.796149 5.788856 4.247275 4.285835 5.816103 7.021529 7.037316 4.336017 2.763873 0.000000 3.336805 5.734049 4.821762 5.110808 4.536222 4.859348 2.144891 6.950577 5.154673 5.419899 6.009807 5.810120 1.093943 8.112954 5.930358 2.459608 2.443496 7.131568 7.133376 4.416349 5.959497 5.717164 6.756005 6.354701 0.000000 2.641140 4.899475 4.789972 4.223695 4.000415 4.351412 2.141378 6.229305 5.222683 5.251234 5.687745 5.104306 1.095337 7.193768 6.351973 3.040421 2.460113 6.420092 6.657872 4.538187 5.769091 5.831934 6.569985 5.482264 1.776953 0.000000 2.642074 4.911711 4.382315 5.124550 4.000810 4.835830 2.140728 6.245292 4.349634 5.704480 6.499530 6.155650 1.095276 7.215710 5.338658 2.476707 3.029412 6.673433 6.434620 3.425723 4.939662 6.025920 7.413188 6.742235 1.776537 1.756684 0.000000 5.739187 3.339814 4.919248 5.153366 4.554098 4.871555 6.948155 2.144654 5.265712 5.402561 6.005706 5.838561 8.115503 1.093902 6.095118 7.140975 7.129391 2.448008 2.469797 6.034149 4.514823 5.674429 6.740286 6.398131 9.045971 8.195916 8.218735 0.000000 4.905126 2.642782 4.463300 5.147638 4.009615 4.837295 6.233843 2.140624 4.452354 5.684885 6.488545 6.166906 7.209213 1.095296 5.484487 6.436633 6.660979 3.031435 2.481967 5.002089 3.535405 5.989404 7.394461 6.763757 8.211327 7.302544 7.111498 1.776722 0.000000 4.898634 2.644151 4.862476 4.252512 4.010810 4.351874 6.220250 2.141173 5.308233 5.225747 5.670841 5.116158 7.192758 1.095315 6.472221 6.659261 6.407000 2.462185 3.045089 5.816102 4.632893 5.788759 6.543242 5.507929 8.191601 7.072783 7.310312 1.777002 1.756670 0.000000 4.948300 5.002542 3.337074 6.864331 4.548296 5.670169 5.130352 5.238078 2.144289 5.900696 7.314567 7.765496 6.023015 6.160970 1.093818 4.296635 5.844889 5.938074 4.419593 2.472848 2.474059 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85941 0.93750 0.90798 1.34532 0.94323 1.16391 0.46740 0.10589 0.36527 1.13228 0.85940 0.93792 0.90760 1.34341 0.94396 1.16156 0.46530 0.11078 0.36705 1.13230 0.85937 0.93695 0.91216 0.99178 1.34120 1.11938 0.15416 0.47073 0.35279 1.13228 0.85927 0.95834 0.86841 1.03329 1.21118 1.22958 0.11249 0.42586 0.31329 1.17460 0.81378 0.76424 0.43817 0.87748 0.78279 0.74549 0.03760 -0.03353 0.15230 1.17423 0.81389 0.76597 0.32688 0.84154 0.88619 0.88139 -0.14153 0.26771 -0.03597 1.17428 0.81417 0.74642 0.57373 0.98101 0.75713 0.90012 0.17833 0.00478 0.10274 1.17429 0.81418 0.74701 0.57352 0.97418 0.76524 0.89593 0.17804 0.00639 0.10244 1.17428 0.81420 0.74549 0.56955 0.71920 0.97869 0.94119 0.01231 0.20001 0.07701 1.17423 0.81412 0.74753 0.50525 0.91688 0.81550 0.95737 0.05324 0.22167 0.16946 1.17432 0.81419 0.75245 0.47301 0.91800 0.80920 0.92666 0.06254 0.27045 0.09510 1.17436 0.81411 0.77084 0.44285 0.82719 0.86789 0.89118 0.10805 0.23994 0.09228 1.17417 0.81431 0.72725 0.66739 0.93716 0.89541 0.91220 0.23913 0.15261 0.17550 1.17417 0.81431 0.72738 0.66738 0.93947 0.89290 0.91263 0.24079 0.14856 0.17564 1.17417 0.81431 0.72749 0.66390 0.91721 0.93601 0.89124 0.19203 0.23447 0.14452 0.52178 0.27055 0.52208 0.26230 0.52197 0.26206 0.52193 0.27243 0.52159 0.26344 0.52183 0.26443 0.51142 0.19661 0.51465 0.22581 0.51485 0.22295 0.51221 0.27960 0.51211 0.25436 0.51284 0.26226 0.51206 0.27933 0.51269 0.26133 0.51194 0.25409 0.51224 0.27311 0.51296 0.26313 0.51302 0.26317 0.2722 -0.0701 -2.6396 2.6546 -79.6244 -82.1705 -94.9057 -0.1566 -0.7985 0.2265 5.9425 3.3964 -9.3389 -0.1566 -0.7985 0.2265 -32.5477 -1.7921 -13.9513 0.3651 3.2535 -4.4064 -16.4584 1.1158 6.5167 0.9055 -1713.6200 -1712.6775 -746.0174 -29.0960 11.4709 5.8465 -0.6561 34.9866 -2.7185 -638.8072 -426.3501 -432.7983 -1.3098 -1.7164 -4.4349 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 0 0 196.11529999999993 AuxInfo=1/0/N:13,14,15,7,8,9,11,10,12,6,5,4,1,2,3/E:(1,2,3)(4,5,6)(13,14,15)/CRV:7.3,8.3,9.3,10.3/rA:33OOOOCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s2;s3;s6;s10;s4s11;s7;s8;s9;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237759 0.000000 2.414507 2.416797 0.000000 2.991019 3.020304 3.665846 0.000000 1.448051 1.447682 1.466707 2.486682 0.000000 2.480856 2.483535 2.345052 1.411256 1.510426 0.000000 1.484394 3.628444 2.989799 3.431504 2.466642 2.937232 0.000000 3.626964 1.483646 3.009367 3.463130 2.466543 2.930112 4.896956 0.000000 2.934218 2.873165 1.487662 4.932047 2.473747 3.726842 3.630117 3.546659 0.000000 3.681175 3.667116 2.850478 2.285705 2.661196 1.383799 3.778938 3.740276 4.335893 0.000000 4.616788 4.615559 4.251645 2.286345 3.778068 2.278632 4.610191 4.590007 5.733780 1.448866 0.000000 4.267815 4.286033 4.579950 1.405600 3.668256 2.255175 4.411472 4.425083 5.981970 2.274911 1.384772 0.000000 2.410958 4.626839 4.278937 4.643687 3.746978 4.381260 1.527433 6.037831 4.532249 5.290382 6.020057 5.658148 0.000000 4.626271 2.410112 4.296121 4.680498 3.746960 4.375894 6.038435 1.527312 4.433342 5.251870 6.000225 5.676844 6.968862 0.000000 4.159862 4.352516 2.421585 6.067746 3.747390 4.742142 4.435031 4.849871 1.527912 4.995990 6.439764 6.941119 5.271002 5.762903 0.000000 2.128181 3.984238 2.608184 3.991463 2.672086 3.148624 1.107932 5.109465 3.205072 3.675860 4.701929 4.824856 2.196420 6.341851 3.670261 0.000000 2.126034 3.992799 3.493666 2.858299 2.789089 2.665238 1.108288 5.113636 4.441355 3.362057 3.890848 3.613028 2.187279 6.345442 5.237947 1.799010 0.000000 3.980033 2.125381 3.512207 2.890071 2.784532 2.654025 5.107298 1.108266 4.371491 3.318951 3.866674 3.626176 6.335945 2.187879 5.610156 5.390014 5.082481 0.000000 3.996333 2.130689 2.640813 4.016954 2.679649 3.140875 5.117908 1.108622 3.121491 3.629523 4.673349 4.831037 6.352776 2.195681 4.191862 5.089212 5.398841 1.797819 0.000000 2.473103 2.942965 2.121787 5.029765 2.592021 4.009194 3.179364 3.980133 1.105617 4.845077 6.160218 6.211384 3.766008 4.723563 2.199538 2.934277 4.150411 4.812616 3.831340 0.000000 3.520663 2.715342 2.123549 5.245335 2.862115 4.120818 4.495552 3.066793 1.107054 4.774724 6.130162 6.322218 5.377997 3.675789 2.191087 4.217123 5.253048 4.047302 2.580622 1.792905 0.000000 4.138012 4.110110 2.683777 3.330128 3.056604 2.195749 4.150369 4.089404 4.087450 1.086762 2.283680 3.331463 5.669443 5.605411 4.440724 3.752556 3.914519 3.852371 3.678028 4.768534 4.565467 0.000000 5.659338 5.653908 5.122454 3.336361 4.809267 3.332365 5.532534 5.503822 6.606305 2.275851 1.088190 2.210000 6.928269 6.897648 7.161327 5.526835 4.764455 4.732210 5.487340 7.103378 7.009338 2.770980 0.000000 5.010383 5.037090 5.601051 2.114194 4.571031 3.256908 5.138945 5.167072 6.963329 3.354171 2.281574 1.086338 6.225081 6.262647 7.980693 5.680012 4.258745 4.288366 5.699174 7.116300 7.271204 4.395939 2.791286 0.000000 3.387145 5.624799 5.000169 5.279068 4.607296 5.035534 2.172390 6.988609 5.315911 5.748568 6.380710 6.104676 1.105551 8.001032 5.831300 2.554236 2.527570 7.220424 7.241423 4.615531 6.251293 6.071080 7.182666 6.631374 0.000000 2.644218 4.691512 4.880799 4.568446 4.048418 4.619348 2.173995 6.125897 5.175809 5.672924 6.232584 5.628231 1.103366 6.922071 6.110292 3.108117 2.535174 6.355201 6.619656 4.368472 5.882034 6.220006 7.178331 6.033664 1.793169 0.000000 2.674208 4.720156 4.320723 5.365922 3.997783 4.933296 2.180086 6.157983 4.199401 5.878801 6.778071 6.482714 1.103805 6.957966 4.862804 2.540202 3.106530 6.634847 6.405173 3.274614 5.018263 6.134409 7.712216 7.115403 1.793947 1.787934 0.000000 5.623838 3.386434 5.021943 5.316804 4.607458 5.027814 6.988967 2.172502 5.211717 5.701544 6.353418 6.122409 8.000788 1.105517 6.410616 7.232152 7.228000 2.529742 2.550803 5.644362 4.382217 5.994160 7.141385 6.671075 9.010423 7.973324 8.015899 0.000000 4.726332 2.671320 4.335014 5.399158 3.998811 4.928746 6.161018 2.179823 4.093290 5.842999 6.759633 6.499504 6.962850 1.103821 5.373876 6.392632 6.646069 3.106825 2.541514 4.316119 3.191063 6.073129 7.683347 7.149285 8.019473 6.976107 6.777139 1.794134 0.000000 4.684262 2.644660 4.892902 4.607928 4.046514 4.616443 6.123820 2.173543 5.087351 5.641934 6.219677 5.651889 6.916852 1.103322 6.518403 6.606745 6.365816 2.534495 3.107646 5.179453 4.441567 6.166798 7.156229 6.077276 7.969943 6.695735 6.962910 1.793322 1.787714 0.000000 4.869564 5.003735 3.395716 7.016137 4.604218 5.734635 5.207155 5.508312 2.172139 6.073747 7.517847 7.964127 5.820674 6.197354 1.105719 4.494123 6.109819 6.381181 4.866339 2.560551 2.529861 5.535392 8.256646 8.986535 6.390442 6.642586 5.225450 6.839763 5.626823 6.956192 0.000000 4.816353 4.688320 2.661303 6.246066 4.105044 4.856747 5.108206 4.868595 2.180134 4.852004 6.286252 6.960660 6.124726 5.835429 1.104183 4.306709 5.760859 5.546798 4.017803 3.113787 2.547933 4.125074 6.894438 8.031845 6.655524 6.953690 5.833699 6.316677 5.532011 6.706779 1.791290 0.000000 4.136221 4.839856 2.689282 6.103735 3.949323 4.801095 4.030404 5.506357 2.180512 4.966421 6.361992 6.903082 4.792336 6.553232 1.103935 3.098193 4.815016 6.151325 4.930995 2.540996 3.108840 4.395078 7.038274 7.934290 5.172935 5.749652 4.433225 7.256909 6.247483 7.224971 1.792792 1.788873 0.000000 0.5804327 0.4976620 0.3803426 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7485 LenP2D= 24389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.503729721822 -729.577149297646 -0.073419575825 -729.815637317452 -0.238488019805 -729.819381549399 -0.003744231947 -729.846523680330 -0.027142130931 -729.848378112407 -0.001854432077 -729.848482705679 -0.000104593272 -729.848493908707 -0.000011203027 -729.848596040363 -0.000102131657 -729.848596262474 -0.000000222111 -729.848596299988 -0.000000037514 -729.848596378561 -0.000000078572 -729.848596385754 -0.000000007193 -729.848596385955 -0.000000000202 -729.848596386023 -0.000000000068 -729.848596386012 0.000000000011 -729.848596386 16 7.277146703912e+02 -3.939565364163e+03 1.365446079371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07077341e-01 -2.75861866e-02 -1.03851376e+00 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 8 8 8 8 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 1 1 1 1 0.013837933 -0.040020953 0.037733149 0.023289821 0.037316413 0.035238847 -0.018693203 -0.002812659 -0.012710008 -0.017672072 0.001713302 0.032940109 -0.042997952 0.004392621 -0.032927555 0.104838150 -0.008817375 0.025730116 -0.003320620 0.017210879 -0.021657654 -0.004970383 -0.011395151 -0.022839289 0.021867435 -0.003338167 0.018073871 -0.007060132 0.000075281 -0.046927671 -0.028823650 0.002428342 -0.008948266 -0.051117033 0.004640979 -0.002712302 0.005368328 0.007290601 0.020368148 0.004291074 -0.008126636 0.019884765 0.002004715 0.000425843 -0.019142858 0.003677751 -0.002029470 -0.009255608 -0.008674311 -0.002589289 -0.007599122 -0.008175914 0.003664155 -0.007468376 0.004107428 0.000324244 -0.009379459 0.002533114 0.005730984 0.008080674 0.002350422 -0.006553159 0.007565579 0.005060636 -0.000288190 0.000389878 -0.004198999 0.000356546 -0.003138113 -0.004623676 0.000447482 0.000374309 -0.000547907 0.005046932 -0.004397359 -0.004783811 0.001170661 0.003959759 0.006406841 0.000748346 0.002339113 -0.001367724 -0.004848193 -0.004478110 0.006096118 -0.001846002 0.002300854 -0.004994015 -0.000211554 0.003753137 0.006335278 -0.000486498 0.001679663 -0.000455565 -0.005786264 -0.003595978 0.000411924 0.006165951 -0.003234241 0.104838150 0.018420697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.884957839985 -729.884991730924 -0.000033890939 -729.885101235124 -0.000109504200 -729.885100713970 0.000000521154 -729.885101591235 -0.000000877266 -729.885101592237 -0.000000001002 -729.885101621305 -0.000000029068 -729.885101621777 -0.000000000472 -729.885101621853 -0.000000000076 -729.885101621844 0.000000000008 -729.885101622 10 7.264153165349e+02 -3.890865727107e+03 1.342204956165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 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 -18.830789 -18.766990 -18.764540 -18.764102 -10.051666 -9.957791 -9.956745 -9.939201 -9.937912 -9.937863 -9.913110 -9.910181 -9.886731 -9.882956 -9.882412 -1.021264 -0.989964 -0.911778 -0.907417 -0.733641 -0.713150 -0.685137 -0.675085 -0.671005 -0.594136 -0.569030 -0.546600 -0.539700 -0.530366 -0.494921 -0.481025 -0.463291 -0.455188 -0.425440 -0.419250 -0.402399 -0.399044 -0.387530 -0.376266 -0.364374 -0.351404 -0.350998 -0.347334 -0.338881 -0.335267 -0.327118 -0.322093 -0.317884 -0.311857 -0.309061 -0.298975 -0.287406 -0.256957 -0.252287 -0.223880 -0.220622 -0.216820 -0.204230 -0.043860 0.015714 0.047637 0.066235 0.079270 0.085774 0.093553 0.102347 0.113117 0.114888 0.120444 0.122018 0.123437 0.131925 0.142005 0.145684 0.152106 0.161415 0.168488 0.171021 0.174459 0.179881 0.181188 0.182206 0.186682 0.190797 0.194471 0.199390 0.202558 0.210205 0.217305 0.229258 0.241728 0.248860 0.260208 0.266251 0.279459 0.282475 0.288257 0.292244 0.295646 0.297452 0.299821 0.313389 0.322814 0.328034 0.337563 0.353767 0.356522 0.358694 0.359608 0.365312 0.395366 0.403885 0.411074 0.416491 0.430631 0.445518 0.470608 0.474797 0.497978 0.523995 0.547473 0.562519 0.567617 0.587709 0.588312 0.642966 0.705264 0.753799 0.754159 0.793972 0.808084 0.825179 0.844630 0.849901 0.864987 0.876757 0.884270 0.901509 0.913545 0.930522 0.959425 0.975543 0.979035 0.993121 1.019053 1.044487 1.066458 1.070114 1.076507 1.081432 1.087519 1.100224 1.106770 1.109427 1.124362 1.140404 1.164920 1.169488 1.183649 1.226580 1.242996 1.286985 1.290885 1.308391 1.327227 1.355927 1.387005 1.717961 1.774181 1.790104 1.950259 22.353761 22.442027 22.513762 22.533311 22.537178 22.576698 22.603747 22.631395 22.638775 22.644457 22.718987 41.532953 41.554722 41.571282 41.630029 29.115447 29.116445 29.116068 29.116092 15.962605 15.953847 15.956464 15.959493 15.959434 15.959508 15.955705 15.954594 15.956689 15.956584 15.956602 2.452097 2.336286 2.593940 2.669416 1.811179 1.659005 1.602600 1.618875 1.536888 1.770417 1.496064 1.624739 1.514176 1.585348 1.637878 1.363068 1.555256 1.581932 1.465778 1.063202 1.068914 1.158914 1.487550 1.419052 1.388957 1.452195 1.315401 1.376912 1.377743 1.198156 1.421888 2.203408 1.320575 1.346267 1.150087 1.639905 1.920114 2.224087 1.593673 2.215862 2.272593 1.847396 1.874286 1.914941 1.544732 2.349197 2.238192 1.508677 1.343445 1.181557 1.351635 1.545406 1.556440 1.486922 1.114695 1.405625 1.370234 1.405642 1.614380 1.807230 1.535572 1.294452 1.274238 1.376152 1.130302 1.226003 1.043945 1.219554 1.336386 1.240745 1.535038 1.695194 1.810033 1.613703 1.750989 1.197868 1.984565 1.392497 1.423097 1.483848 1.605848 1.143745 1.598661 1.517099 1.510644 1.269922 1.586426 1.498880 1.434110 1.787214 2.031039 1.545182 2.067348 2.224655 1.840920 1.963611 2.041825 2.607126 1.874621 1.750327 2.076617 1.876145 2.230944 2.371268 1.961021 1.982750 2.402983 2.156293 2.292059 2.140108 3.180296 2.244338 2.581333 2.526220 2.499476 2.679909 2.751818 2.831355 2.795530 2.875565 2.868361 2.801442 2.978321 2.950540 3.001556 3.013586 2.906457 2.772758 2.935190 3.025381 2.599637 2.581046 2.704045 2.579257 2.554277 2.590289 2.806422 2.687479 2.631215 2.658753 2.698972 2.651454 2.817314 2.800820 2.935632 3.041686 2.719552 2.726240 3.004074 2.900947 3.302681 2.866582 5.375429 5.419185 5.366201 5.472203 57.399990 57.401654 57.402861 57.407105 57.407299 57.407133 57.389381 57.382184 57.380854 57.382062 57.388615 105.841874 105.843893 105.840734 105.845490 7.264153165349D+02 PT7900.300S 2017-07-22T01:16:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O 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 H H H H -0.228172 -0.229261 -0.270824 -0.143997 0.247085 0.219691 -0.232697 -0.231221 -0.231915 -0.375244 -0.295915 -0.228680 -0.695126 -0.693226 -0.695351 0.207669 0.215619 0.215962 0.205646 0.214970 0.213740 0.291968 0.259543 0.262201 0.208183 0.233533 0.224899 0.208612 0.225979 0.233967 0.214653 0.223904 0.223804 0.00000 -9.95779 -9.95675 -9.93920 -9.93791 -9.93786 -9.91311 -9.91018 -9.88673 -9.88296 -9.88241 -1.02126 -0.98996 -0.91178 -0.90742 -0.73364 -0.71315 -0.68514 -0.67508 -0.67101 -0.59414 -0.56903 -0.54660 -0.53970 -0.53037 -0.49492 -0.48103 -0.46329 -0.45519 -0.42544 -0.41925 -0.40240 -0.39904 -0.38753 -0.37627 -0.36437 -0.35140 -0.35100 -0.34733 -0.33888 -0.33527 -0.32712 -0.32209 -0.31788 -0.31186 -0.30906 -0.29897 -0.28741 -0.25696 -0.25229 -0.22388 -0.22062 -0.21682 -0.20423 -0.04386 0.01571 0.04764 0.06623 0.07927 0.08577 0.09355 0.10235 0.11312 0.11489 0.12044 0.12202 0.12344 0.13193 0.14201 0.14568 0.15211 0.16141 0.16849 0.17102 0.17446 0.17988 0.18119 0.18221 0.18668 0.19080 0.19447 0.19939 0.20256 0.21020 0.21730 0.22926 0.24173 0.24886 0.26021 0.26625 0.27946 0.28247 0.28826 0.29224 0.29565 0.29745 0.29982 0.31339 0.32281 0.32803 0.33756 0.35377 0.35652 0.35869 0.35961 0.36531 0.39537 0.40388 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85926 0.94800 0.91823 1.31891 0.94240 1.14599 0.46400 0.13872 0.36722 1.13242 0.85926 0.94770 0.92260 1.31331 0.94734 1.14694 0.45686 0.14422 0.36718 1.13241 0.85929 0.94215 0.92856 0.96823 1.32533 1.11402 0.18893 0.48307 0.35656 1.13241 0.85922 0.95865 0.90218 0.99564 1.20840 1.21028 0.15626 0.44465 0.34689 1.17463 0.81378 0.76669 0.44524 0.86310 0.78121 0.75893 0.05494 -0.01356 0.14089 1.17439 0.81392 0.76583 0.37678 0.81149 0.87793 0.85333 -0.13628 0.25790 -0.04655 1.17442 0.81419 0.74576 0.60955 0.95888 0.71396 0.90769 0.16588 0.02317 0.12029 1.17442 0.81420 0.74593 0.61107 0.94244 0.72737 0.91066 0.17002 0.02403 0.12001 1.17442 0.81419 0.74574 0.60377 0.68798 0.96168 0.92924 0.02099 0.18389 0.08970 1.17435 0.81415 0.75214 0.53133 0.90069 0.79301 0.93708 0.06597 0.23939 0.16414 1.17437 0.81424 0.75363 0.48164 0.90235 0.80332 0.92195 0.06003 0.26956 0.08514 1.17447 0.81415 0.77366 0.45968 0.81728 0.84701 0.87664 0.09479 0.24073 0.08292 1.17423 0.81434 0.72650 0.68391 0.92121 0.89382 0.90117 0.21885 0.16939 0.17926 1.17423 0.81434 0.72643 0.68391 0.92632 0.88978 0.90032 0.22551 0.16350 0.17781 1.17423 0.81435 0.72651 0.68089 0.90358 0.92544 0.88585 0.18704 0.22860 0.15785 0.51416 0.27471 0.51515 0.26876 0.51519 0.26597 0.51446 0.27619 0.51244 0.25744 0.51653 0.27325 0.50914 0.20672 0.51037 0.23587 0.51022 0.22807 0.50809 0.28820 0.50828 0.25663 0.50923 0.26766 0.50806 0.28830 0.50912 0.26696 0.50824 0.25636 0.50812 0.28317 0.50928 0.26659 0.50945 0.26844 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 32 33 O O O O 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 H H H H -0.235151 -0.237828 -0.298536 -0.214575 0.214143 0.251257 -0.233779 -0.240141 -0.211607 -0.372247 -0.266222 -0.181308 -0.682692 -0.682136 -0.684349 0.211135 0.216086 0.218836 0.209354 0.230124 0.210219 0.284131 0.253756 0.261712 0.203712 0.235090 0.223109 0.203640 0.223922 0.235402 0.208708 0.224125 0.222110 0.00000 -1.23206401e-01 -2.32152066e-02 -9.53418549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3132 -0.0590 -2.4233 2.4442 -78.1736 -82.0564 -93.7793 -0.4093 0.2569 0.1318 6.4961 2.6134 -9.1095 -0.4093 0.2569 0.1318 -37.4531 -0.0696 0.4901 2.7208 4.1282 -3.9824 -15.6240 0.8606 14.8316 1.8158 -1807.5081 -1665.4509 -826.1615 -45.0396 -25.7694 2.4609 19.7716 -12.5516 23.4338 -656.5068 -466.1499 -439.3610 7.0253 -21.6000 -5.8722 0 -729.8851016 6.361E-9 4.034E-6 4.8297281,1.942963,-6.7726911,-0.304341,0.1910347,0.097968 C01 [X(C11H18O4)] -0.1232064 -0.0232152 -0.9534185 @ -0.000000133 0.000001392 -0.000000191 0.000004097 -0.000009389 -0.000000251 -0.000012011 0.000006215 -0.000009663 0.000000098 -0.000000386 0.000003283 -0.000002023 0.000000957 0.000000319 -0.000000996 -0.000007946 0.000004615 0.000001718 0.000000682 -0.000001614 0.000004451 0.000006218 0.000006256 0.000016986 -0.000010480 0.000005833 -0.000002340 0.000003417 -0.000003538 -0.000003057 -0.000007990 0.000001168 0.000001090 0.000000718 0.000001590 0.000001894 0.000003072 -0.000004319 0.000001751 0.000001065 0.000001194 -0.000006310 0.000003626 0.000001614 -0.000000468 -0.000003275 -0.000000438 -0.000001771 0.000002645 -0.000001438 0.000001164 -0.000000961 0.000001609 0.000000891 -0.000001824 -0.000000459 -0.000003715 0.000009228 -0.000002817 0.000002396 0.000001819 -0.000001188 -0.000002890 -0.000002279 0.000000858 -0.000001834 -0.000004037 0.000001965 -0.000000138 -0.000002873 0.000001837 -0.000004624 0.000002154 -0.000000705 0.000000093 -0.000001518 -0.000001358 -0.000001153 0.000004608 -0.000004530 0.000004589 0.000000455 0.000002377 0.000003107 0.000002654 0.000002141 0.000003392 0.000000969 0.000002329 -0.000001734 -0.000001315 -0.000003650 -0.000004274 0.000001466 -0.000002656 0.000001754 0.000000914 -0.000000174 196.11529999999993 AuxInfo=1/0/N:13,14,15,7,8,9,11,10,12,6,5,4,1,2,3/E:(1,2,3)(4,5,6)(13,14,15)/CRV:7.3,8.3,9.3,10.3/rA:33OOOOCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s2;s3;s6;s10;s4s11;s7;s8;s9;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000144745 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,11,10,12,6,5,4,1,2,3/E:(1,2,3)(4,5,6)(13,14,15)/CRV:7.3,8.3,9.3,10.3/rA:33OOOOCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s2;s3;s6;s10;s4s11;s7;s8;s9;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28827.inp" -scrdir="/scratch/" chk=000144745-Freq.chk nprocshared=8 mem=21GB #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 000144745 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 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 0.000039 0.055593 0.017912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.516173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.3603288138 186 432 186 58 58 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 33 33 33 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 0 0 196.11529999999993 AuxInfo=1/0/N:13,14,15,7,8,9,11,10,12,6,5,4,1,2,3/E:(1,2,3)(4,5,6)(13,14,15)/CRV:7.3,8.3,9.3,10.3/rA:33OOOOCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s2;s3;s6;s10;s4s11;s7;s8;s9;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237759 0.000000 2.414507 2.416797 0.000000 2.991019 3.020304 3.665847 0.000000 1.448051 1.447682 1.466707 2.486683 0.000000 2.480856 2.483535 2.345052 1.411256 1.510426 0.000000 1.484394 3.628444 2.989799 3.431505 2.466643 2.937232 0.000000 3.626964 1.483646 3.009367 3.463130 2.466543 2.930113 4.896956 0.000000 2.934218 2.873166 1.487662 4.932048 2.473748 3.726842 3.630117 3.546659 0.000000 3.681175 3.667115 2.850478 2.285705 2.661196 1.383799 3.778938 3.740276 4.335893 0.000000 4.616788 4.615559 4.251645 2.286344 3.778068 2.278632 4.610191 4.590007 5.733780 1.448866 0.000000 4.267815 4.286033 4.579950 1.405600 3.668256 2.255176 4.411473 4.425083 5.981971 2.274911 1.384773 0.000000 2.410958 4.626839 4.278937 4.643687 3.746979 4.381260 1.527433 6.037831 4.532248 5.290383 6.020057 5.658148 0.000000 4.626270 2.410111 4.296121 4.680499 3.746960 4.375895 6.038435 1.527312 4.433342 5.251869 6.000225 5.676845 6.968861 0.000000 4.159863 4.352517 2.421585 6.067747 3.747390 4.742142 4.435031 4.849871 1.527913 4.995990 6.439763 6.941119 5.271002 5.762903 0.000000 2.128180 3.984238 2.608184 3.991463 2.672086 3.148623 1.107932 5.109465 3.205071 3.675859 4.701929 4.824856 2.196421 6.341850 3.670261 0.000000 2.126034 3.992799 3.493666 2.858299 2.789089 2.665238 1.108288 5.113636 4.441355 3.362057 3.890848 3.613028 2.187279 6.345441 5.237947 1.799010 0.000000 3.980033 2.125381 3.512207 2.890071 2.784531 2.654025 5.107298 1.108266 4.371491 3.318950 3.866674 3.626176 6.335944 2.187879 5.610155 5.390013 5.082480 0.000000 3.996333 2.130689 2.640813 4.016954 2.679649 3.140876 5.117909 1.108622 3.121492 3.629523 4.673349 4.831037 6.352776 2.195681 4.191863 5.089212 5.398841 1.797819 0.000000 2.473103 2.942965 2.121787 5.029765 2.592021 4.009194 3.179365 3.980133 1.105617 4.845077 6.160218 6.211385 3.766008 4.723562 2.199538 2.934278 4.150411 4.812615 3.831340 0.000000 3.520663 2.715342 2.123550 5.245336 2.862115 4.120819 4.495553 3.066793 1.107054 4.774724 6.130162 6.322218 5.377997 3.675789 2.191088 4.217123 5.253049 4.047302 2.580622 1.792905 0.000000 4.138012 4.110110 2.683777 3.330128 3.056604 2.195748 4.150370 4.089404 4.087451 1.086762 2.283679 3.331463 5.669443 5.605410 4.440724 3.752556 3.914519 3.852371 3.678028 4.768535 4.565468 0.000000 5.659338 5.653908 5.122454 3.336361 4.809267 3.332364 5.532534 5.503822 6.606305 2.275852 1.088190 2.210000 6.928269 6.897648 7.161327 5.526835 4.764455 4.732209 5.487340 7.103379 7.009338 2.770980 0.000000 5.010383 5.037089 5.601051 2.114193 4.571030 3.256907 5.138945 5.167071 6.963329 3.354171 2.281573 1.086337 6.225081 6.262647 7.980693 5.680011 4.258745 4.288365 5.699174 7.116299 7.271204 4.395938 2.791285 0.000000 3.387145 5.624800 5.000169 5.279068 4.607296 5.035534 2.172390 6.988609 5.315911 5.748568 6.380710 6.104676 1.105551 8.001032 5.831300 2.554236 2.527570 7.220424 7.241424 4.615532 6.251293 6.071081 7.182666 6.631374 0.000000 2.644217 4.691512 4.880798 4.568446 4.048417 4.619348 2.173994 6.125896 5.175809 5.672923 6.232583 5.628231 1.103365 6.922070 6.110292 3.108116 2.535174 6.355201 6.619657 4.368472 5.882034 6.220005 7.178330 6.033664 1.793169 0.000000 2.674207 4.720156 4.320722 5.365922 3.997783 4.933295 2.180085 6.157983 4.199401 5.878801 6.778070 6.482714 1.103805 6.957965 4.862804 2.540202 3.106530 6.634847 6.405174 3.274615 5.018263 6.134409 7.712216 7.115402 1.793948 1.787933 0.000000 5.623838 3.386434 5.021944 5.316804 4.607458 5.027815 6.988968 2.172502 5.211717 5.701544 6.353418 6.122409 8.000788 1.105517 6.410617 7.232151 7.228000 2.529743 2.550803 5.644362 4.382217 5.994160 7.141385 6.671074 9.010423 7.973324 8.015898 0.000000 4.726331 2.671320 4.335013 5.399158 3.998811 4.928746 6.161018 2.179823 4.093290 5.842998 6.759633 6.499504 6.962850 1.103820 5.373877 6.392631 6.646069 3.106825 2.541514 4.316119 3.191063 6.073128 7.683346 7.149284 8.019473 6.976107 6.777138 1.794134 0.000000 4.684261 2.644659 4.892902 4.607928 4.046514 4.616443 6.123821 2.173543 5.087351 5.641934 6.219677 5.651889 6.916852 1.103323 6.518403 6.606745 6.365816 2.534495 3.107646 5.179453 4.441567 6.166798 7.156229 6.077276 7.969944 6.695735 6.962910 1.793323 1.787715 0.000000 4.869564 5.003736 3.395716 7.016138 4.604219 5.734636 5.207155 5.508313 2.172140 6.073747 7.517847 7.964128 5.820674 6.197354 1.105720 4.494124 6.109819 6.381181 4.866340 2.560551 2.529861 5.535393 8.256647 8.986535 6.390442 6.642586 5.225450 6.839764 5.626823 6.956193 0.000000 4.816353 4.688320 2.661303 6.246066 4.105044 4.856747 5.108207 4.868595 2.180134 4.852003 6.286252 6.960660 6.124726 5.835429 1.104183 4.306709 5.760860 5.546798 4.017803 3.113787 2.547933 4.125073 6.894438 8.031844 6.655524 6.953690 5.833700 6.316677 5.532010 6.706779 1.791290 0.000000 4.136221 4.839856 2.689282 6.103735 3.949323 4.801095 4.030404 5.506356 2.180512 4.966421 6.361992 6.903083 4.792336 6.553231 1.103934 3.098194 4.815016 6.151324 4.930995 2.540996 3.108840 4.395078 7.038274 7.934289 5.172935 5.749652 4.433225 7.256909 6.247482 7.224971 1.792792 1.788873 0.000000 C11H18O4 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 0 0 196.11529999999993 AuxInfo=1/0/N:13,14,15,7,8,9,11,10,12,6,5,4,1,2,3/E:(1,2,3)(4,5,6)(13,14,15)/CRV:7.3,8.3,9.3,10.3/rA:33OOOOCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s4s5;s1;s2;s3;s6;s10;s4s11;s7;s8;s9;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5804327 0.4976619 0.3803426 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= 8001 NPrTT= 40272 LenC2= 7485 LenP2D= 24389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.571030185427 -729.622345855807 -0.051315670379 -729.845366277473 -0.223020421667 -729.846951683776 -0.001585406303 -729.882296357266 -0.035344673490 -729.884838545653 -0.002542188386 -729.885044420580 -0.000205874927 -729.885061637375 -0.000017216795 -729.885065871843 -0.000004234467 -729.885087834831 -0.000021962988 -729.885088019757 -0.000000184926 -729.885087980234 0.000000039522 -729.885088070242 -0.000000090008 -729.885088074211 -0.000000003969 -729.885088074390 -0.000000000179 -729.885088074436 -0.000000000046 -729.885088074433 0.000000000003 -729.885088074 17 7.264154478524e+02 -3.890865827675e+03 1.342204962935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 2818572288 MDV= 2667214833 LenX= 2667214833 LenY= 2667179796 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511306. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.71D+02 7.08D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 8.25D+01 2.53D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 5.21D-01 8.20D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 1.62D-04 1.04D-03. 56 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 1.99D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 8.27D-13 6.44D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 2.80D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.832 3.648 125.091 -1.117 -0.371 121.173 230.792 10.880 173.802 -3.917 -1.099 230.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360.700S 2017-07-22T01:19:42.000+02:00 -18.83079 -18.76698 -18.76455 -18.76409 -10.05166 -9.95778 -9.95674 -9.93920 -9.93791 -9.93786 -9.91311 -9.91018 -9.88673 -9.88296 -9.88241 -1.02126 -0.98996 -0.91178 -0.90742 -0.73364 -0.71315 -0.68514 -0.67509 -0.67101 -0.59414 -0.56903 -0.54660 -0.53970 -0.53037 -0.49492 -0.48103 -0.46329 -0.45519 -0.42544 -0.41925 -0.40240 -0.39904 -0.38753 -0.37627 -0.36437 -0.35140 -0.35100 -0.34733 -0.33888 -0.33527 -0.32712 -0.32209 -0.31788 -0.31186 -0.30906 -0.29897 -0.28741 -0.25696 -0.25229 -0.22388 -0.22062 -0.21682 -0.20423 -0.04386 0.01571 0.04764 0.06624 0.07927 0.08578 0.09355 0.10235 0.11312 0.11489 0.12045 0.12202 0.12344 0.13193 0.14201 0.14569 0.15211 0.16141 0.16849 0.17102 0.17446 0.17988 0.18119 0.18220 0.18668 0.19080 0.19447 0.19939 0.20256 0.21020 0.21730 0.22926 0.24175 0.24886 0.26022 0.26625 0.27946 0.28248 0.28828 0.29224 0.29564 0.29745 0.29982 0.31338 0.32283 0.32802 0.33757 0.35377 0.35652 0.35870 0.35962 0.36532 0.39536 0.40388 0.41108 0.41651 0.43064 0.44552 0.47060 0.47480 0.49800 0.52403 0.54747 0.56252 0.56767 0.58770 0.58833 0.64297 0.70529 0.75379 0.75416 0.79399 0.80808 0.82517 0.84463 0.84989 0.86499 0.87676 0.88427 0.90151 0.91354 0.93053 0.95942 0.97554 0.97903 0.99312 1.01906 1.04449 1.06646 1.07011 1.07650 1.08143 1.08752 1.10022 1.10678 1.10943 1.12438 1.14040 1.16492 1.16950 1.18367 1.22658 1.24300 1.28699 1.29090 1.30838 1.32722 1.35592 1.38702 1.71797 1.77418 1.79011 1.95026 22.35376 22.44203 22.51376 22.53331 22.53718 22.57670 22.60375 22.63140 22.63877 22.64446 22.71899 41.53295 41.55472 41.57129 41.63003 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 32 33 O O O O 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 H H H H -0.235228 -0.237816 -0.298570 -0.214555 0.214359 0.251330 -0.233709 -0.240213 -0.211671 -0.372401 -0.266226 -0.181337 -0.682697 -0.682120 -0.684349 0.211104 0.216062 0.218852 0.209364 0.230128 0.210242 0.284165 0.253755 0.261706 0.203709 0.235083 0.223106 0.203646 0.223922 0.235403 0.208711 0.224131 0.222114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.235228 -0.237816 -0.298570 -0.214555 0.214359 0.251330 0.193457 0.188003 0.228700 -0.088236 -0.012471 0.080369 -0.020800 -0.019148 -0.029393 0.00000 -1.61480326e-01 -3.00547142e-02 9.47525328e-01 1.48831822e+02 3.64827593e+00 1.25091035e+02 -1.11721887e+00 -3.71051246e-01 1.21172881e+02 -8.8442 -4.4097 0.0003 0.0004 0.0006 10.9988 29.4543 37.9006 46.1926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3240 37.7975 46.1791 52.8145 67.1399 80.5425 90.3334 94.4025 124.3765 146.2287 218.5439 232.5440 237.2865 242.4505 258.9383 306.6103 320.5139 322.7743 349.8138 376.6656 384.0671 526.2588 592.6371 599.7079 693.3295 699.1661 732.8593 805.5488 811.4606 813.4332 823.2832 833.2256 836.6706 864.4176 879.4136 886.1194 917.1532 936.3713 986.9620 999.7764 1019.4920 1028.6455 1033.3043 1045.2205 1059.1856 1108.7575 1112.9208 1120.5131 1138.1650 1138.5018 1141.8339 1142.7531 1202.3655 1242.0970 1247.7450 1254.4990 1258.2412 1353.5810 1356.8957 1363.4651 1364.7968 1393.7366 1394.8148 1395.4464 1458.7340 1459.1233 1460.2424 1476.3618 1478.6484 1479.2951 1481.6735 1491.1226 1493.0174 1497.8420 1576.8887 2969.0717 2971.3541 2987.1635 2990.7847 2993.4354 2994.1282 3024.6913 3028.2731 3051.2828 3086.2507 3090.1770 3090.8148 3097.3026 3102.4168 3102.6414 3222.7740 3248.7966 3267.9056 2.3503 4.1248 2.5772 2.4323 3.0278 3.0624 2.0301 2.5132 2.9680 3.1703 1.9013 3.0429 1.2377 1.3096 1.7924 3.5113 3.6236 4.0348 5.2040 5.9469 4.5516 4.5641 3.6038 4.5828 5.3075 5.3361 1.2687 1.1120 1.2402 1.1301 1.5333 2.9688 2.0779 6.3583 4.3980 1.3706 3.2006 4.4833 2.2932 6.7661 2.1256 2.5849 2.9686 3.0175 4.1717 2.1421 2.2271 2.2089 1.5748 1.5308 1.5298 1.5226 1.6085 3.6443 1.1854 1.1435 1.2598 2.1894 1.3808 1.3083 1.2993 1.2621 1.2634 1.2627 1.0407 1.0408 1.0413 1.1607 1.8443 1.3081 1.1150 1.0868 1.0855 1.0874 7.0278 1.0554 1.0555 1.0480 1.0465 1.0364 1.0363 1.1068 1.1068 1.1041 1.0986 1.0990 1.0990 1.1018 1.1012 1.1011 1.0917 1.0990 1.1087 0.0012 0.0035 0.0032 0.0040 0.0080 0.0117 0.0098 0.0132 0.0271 0.0399 0.0535 0.0970 0.0411 0.0454 0.0708 0.1945 0.2193 0.2477 0.3752 0.4971 0.3956 0.7447 0.7457 0.9711 1.5032 1.5369 0.4015 0.4251 0.4812 0.4406 0.6123 1.2144 0.8570 2.7992 2.0040 0.6341 1.5862 2.3160 1.3161 3.9847 1.3016 1.6115 1.8675 1.9423 2.7575 1.5515 1.6252 1.6340 1.2019 1.1691 1.1751 1.1715 1.3701 3.3127 1.0874 1.0603 1.1751 2.3634 1.4979 1.4330 1.4259 1.4445 1.4482 1.4487 1.3047 1.3056 1.3083 1.4905 2.3758 1.6865 1.4423 1.4238 1.4256 1.4374 10.2961 5.4816 5.4908 5.5098 5.5151 5.4714 5.4737 5.9662 5.9802 6.0564 6.1653 6.1831 6.1858 6.2277 6.2448 6.2453 6.6806 6.8342 6.9757 0.0358 0.6158 0.2763 0.0223 0.6515 1.8208 4.7864 1.4492 3.4078 4.2128 2.0282 1.6413 0.1258 1.3060 4.1751 1.4790 7.6246 9.4583 3.9876 7.4667 1.3791 0.9274 2.4619 3.0928 5.3211 2.6003 69.9178 3.9437 0.4642 11.1086 10.1775 9.5531 30.6848 32.5655 15.5299 6.9786 63.7346 205.2304 5.0902 444.6581 27.7143 135.8740 69.9123 33.5616 34.6660 4.6222 26.4477 9.0199 27.4570 20.5535 6.0114 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