Gaussian 09 GINC-KIMIK2132 CBGUSER 000061524 EM64L-G09RevD.01 3-Jun-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 176.12719999999996 0 1 AuxInfo=1/0/N:10,14,8,6,4,3,5,7,9,11,12,13,2,1/CRV:10.2,11.2,12.3,13.1/rA:34OO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s1s2s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22161.inp" -scrdir="/scratch/" chk=000061524.chk nprocshared=8 mem=31GB #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 000061524 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 14 14 14 13 14 13 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 29 30 31 12 13 32 33 34 1.3595 1.4314 1.2219 1.5304 1.5301 1.0968 1.0969 1.5302 1.0967 1.0967 1.5325 1.096 1.0968 1.5303 1.0971 1.0971 1.5296 1.0976 1.0968 1.5209 1.0965 1.0966 1.4693 1.0962 1.0962 1.0946 1.0945 1.0945 1.2009 1.4393 1.0943 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 29 29 30 1 1 2 1 1 1 32 32 33 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 10 10 10 13 13 13 14 14 14 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 2 12 12 32 33 34 33 34 34 115.3898 111.3361 109.6298 109.4956 109.6277 109.4911 107.1668 111.2293 109.7246 109.6473 109.5666 109.4021 107.1818 111.2347 108.9042 109.5907 110.4235 109.3996 107.198 113.3461 109.3289 109.1875 108.9422 109.0755 106.7489 112.8661 109.3673 109.2933 109.6441 108.5807 106.9104 113.5439 109.3182 109.3063 108.8603 108.762 106.8316 112.279 109.7091 108.8993 109.73 109.2556 106.8115 110.8744 110.8693 110.3501 108.2905 108.1744 108.1854 127.3151 111.8191 120.8658 110.2447 108.125 110.2488 108.7263 110.6939 108.7355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 A61 A62 9 11 9 11 11 12 11 12 12 13 12 13 4 17 4 17 -1 -1 -2 -2 180.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.828 180.0449 179.9385 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 14 14 13 13 13 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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 10 10 10 10 10 13 13 13 13 13 13 2 12 32 33 34 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 0.0014 179.9375 -61.2591 -179.9953 61.2549 178.6616 -59.942 57.5239 -59.8588 61.5376 179.0035 57.4443 178.8408 -63.6934 -178.6618 59.4144 -57.5616 59.8573 -62.0664 -179.0424 -57.4419 -179.3656 63.6583 -179.0065 -57.2658 59.1841 59.5048 -178.7544 -62.3045 -57.7252 64.0155 -179.5346 178.7768 -58.881 57.8448 -60.1861 62.156 178.8819 57.5646 179.9068 -63.3674 -178.9487 59.289 -57.3215 59.0946 -62.6677 -179.2782 -57.0768 -178.8391 64.5504 62.8698 -59.4261 -176.0014 -59.317 178.387 61.8117 -175.7934 61.9106 -54.6647 60.1839 -60.1377 -179.9821 -177.7991 61.8794 -57.9651 -61.7464 177.932 58.0876 -169.3805 10.5099 -47.1248 132.7657 69.6895 -110.42 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6408 LenP2D= 20480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.46D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00298 0.00335 0.00359 0.00365 0.00367 0.00376 0.00483 0.01279 0.02220 0.02280 0.03393 0.03459 0.03462 0.03469 0.03479 0.03500 0.03538 0.03653 0.04424 0.04761 0.04814 0.04816 0.04822 0.04838 0.04876 0.04889 0.05541 0.05618 0.06716 0.08350 0.08402 0.08422 0.08451 0.08456 0.08492 0.10145 0.10600 0.10756 0.11514 0.12226 0.12264 0.12270 0.12288 0.12290 0.12316 0.13387 0.14440 0.15944 0.15998 0.16038 0.16185 0.16345 0.21078 0.21686 0.21854 0.21912 0.21925 0.21977 0.22294 0.22776 0.23967 0.25942 0.29124 0.29300 0.29395 0.29407 0.29511 0.29954 0.30616 0.33386 0.33956 0.33996 0.34002 0.34019 0.34028 0.34041 0.34042 0.34049 0.34061 0.34069 0.34105 0.34124 0.34140 0.34271 0.34290 0.34296 0.34328 0.34427 0.34542 0.35737 0.36264 0.41714 0.48060 0.78754 1.01464 RFO step: Lambda=-3.81031594D-09. 1 2 3 0.00741344 0.00007113 0.00000000 0.00005204 0.00000065 0.00000065 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 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.64967 2.80322 2.37602 2.92095 2.91976 2.09776 2.09853 2.92010 2.09730 2.09820 2.91757 2.09425 2.09830 2.92162 2.09837 2.09810 2.94089 2.09255 2.09467 2.91793 2.09634 2.09595 2.77862 2.09640 2.09481 2.09098 2.09101 2.08939 2.33540 2.72125 2.08473 2.07658 2.08467 2.00308 1.97422 1.90570 1.90704 1.90742 1.91036 1.85531 1.97784 1.90584 1.90722 1.90786 1.90671 1.85432 1.96888 1.90961 1.90807 1.90729 1.90853 1.85818 1.97733 1.90871 1.90878 1.90554 1.90520 1.85423 1.98135 1.91320 1.91442 1.90455 1.88134 1.86521 1.97234 1.90475 1.90473 1.91198 1.91202 1.85428 1.98958 1.90875 1.91717 1.89442 1.89481 1.85412 1.93693 1.93695 1.94658 1.87809 1.88111 1.88141 2.14770 1.93746 2.19803 1.92532 1.82665 1.92563 1.94098 1.90359 1.94099 3.15510 3.07070 3.14167 3.11667 -0.00270 3.13765 -1.05238 3.14150 1.05203 3.12905 -1.02304 0.99841 -1.02615 1.10495 3.12640 0.99632 3.12742 -1.13431 3.12865 1.00164 -1.02704 1.00163 -1.12539 3.12912 -1.02366 3.13250 1.10383 3.13497 -1.01835 1.00548 1.00499 3.13486 -1.12449 -1.01730 1.11256 3.13640 3.11771 -1.03082 1.01205 -1.03715 1.09751 3.14037 0.99048 3.12514 -1.11518 3.13475 1.00288 -1.01654 1.00311 -1.12875 3.13501 -1.01696 3.13436 1.11494 1.08852 -1.03544 -3.06391 -1.05092 3.10830 1.07983 -3.07045 1.08877 -0.93970 1.04365 -1.04380 3.14132 -3.11173 1.08401 -1.01406 -1.08417 3.11158 1.01351 3.03106 -0.11358 -1.12572 2.01283 0.89287 -2.25177 -0.00002 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00012 0.00013 -0.00018 0.00018 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00060 -0.00012 0.00118 -0.00015 -0.00011 -0.00016 -0.00015 -0.00015 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00019 0.00017 0.00015 0.00020 0.00019 0.00017 0.00021 0.00019 0.00017 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00019 0.00013 0.00015 -0.00018 0.00014 0.00015 -0.00013 0.00019 0.00020 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.01656 -0.01658 -0.01710 -0.01712 -0.01709 -0.01711 0.00001 0.00010 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00003 0.00001 0.00006 0.00003 0.00015 0.00002 -0.00010 -0.00003 -0.00020 -0.00007 -0.00055 -0.00052 -0.00051 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 -0.00014 -0.00009 -0.00010 -0.00013 -0.00008 -0.00009 -0.00012 -0.00007 -0.00008 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00012 0.00007 0.00008 0.00007 0.00002 0.00003 0.00009 0.00004 0.00005 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00007 0.00008 -0.00052 -0.00030 -0.00040 -0.00018 -0.00042 -0.00020 -0.00005 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00012 0.00010 -0.00016 0.00016 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00006 0.00002 0.00010 -0.00058 -0.00021 0.00116 -0.00035 -0.00019 -0.00071 -0.00067 -0.00066 0.00004 0.00006 0.00005 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 0.00005 0.00008 0.00005 0.00008 0.00011 0.00008 0.00009 0.00012 0.00008 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00007 0.00020 0.00023 -0.00011 0.00016 0.00019 -0.00004 0.00023 0.00026 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.01709 -0.01688 -0.01751 -0.01730 -0.01752 -0.01731 2.64962 2.80327 2.37603 2.92096 2.91977 2.09776 2.09853 2.92009 2.09729 2.09820 2.91756 2.09424 2.09830 2.92162 2.09837 2.09811 2.94089 2.09256 2.09467 2.91793 2.09634 2.09595 2.77861 2.09643 2.09479 2.09098 2.09101 2.08939 2.33540 2.72125 2.08473 2.07658 2.08466 2.00308 1.97421 1.90570 1.90703 1.90742 1.91038 1.85531 1.97783 1.90583 1.90721 1.90788 1.90671 1.85431 1.96885 1.90963 1.90805 1.90732 1.90853 1.85817 1.97733 1.90873 1.90879 1.90553 1.90520 1.85423 1.98140 1.91321 1.91444 1.90454 1.88131 1.86517 1.97234 1.90474 1.90473 1.91198 1.91202 1.85428 1.98960 1.90864 1.91726 1.89426 1.89498 1.85411 1.93693 1.93696 1.94658 1.87809 1.88111 1.88141 2.14771 1.93746 2.19802 1.92531 1.82661 1.92561 1.94096 1.90365 1.94101 3.15521 3.07012 3.14146 3.11782 -0.00305 3.13746 -1.05309 3.14083 1.05136 3.12908 -1.02298 0.99846 -1.02612 1.10500 3.12644 0.99634 3.12746 -1.13428 3.12866 1.00161 -1.02706 1.00165 -1.12540 3.12911 -1.02365 3.13248 1.10381 3.13503 -1.01829 1.00555 1.00506 3.13492 -1.12443 -1.01725 1.11261 3.13645 3.11776 -1.03074 1.01210 -1.03707 1.09762 3.14045 0.99056 3.12525 -1.11510 3.13473 1.00286 -1.01655 1.00308 -1.12878 3.13499 -1.01698 3.13435 1.11493 1.08845 -1.03524 -3.06368 -1.05103 3.10846 1.08002 -3.07049 1.08900 -0.93944 1.04370 -1.04374 3.14137 -3.11168 1.08406 -1.01401 -1.08411 3.11163 1.01356 3.01398 -0.13046 -1.14322 1.99553 0.87535 -2.26908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.050281 0.007411 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -9.850757e-08 Optimization completed on the basis of negligible forces. -- 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 14 14 14 13 14 13 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 29 30 31 12 13 32 33 34 1.4021 1.4834 1.2573 1.5457 1.5451 1.1101 1.1105 1.5452 1.1098 1.1103 1.5439 1.1082 1.1104 1.5461 1.1104 1.1103 1.5562 1.1073 1.1085 1.5441 1.1093 1.1091 1.4704 1.1094 1.1085 1.1065 1.1065 1.1057 1.2358 1.44 1.1032 1.0989 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 29 29 30 1 1 2 1 1 1 32 32 33 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 10 10 10 13 13 13 14 14 14 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 2 12 12 32 33 34 33 34 34 114.7679 113.1145 109.1888 109.2653 109.2871 109.4558 106.3015 113.3219 109.1964 109.2755 109.3121 109.2464 106.2444 112.8083 109.4128 109.3241 109.2799 109.3508 106.4656 113.2927 109.3612 109.3651 109.1792 109.16 106.2396 113.5229 109.6183 109.6884 109.1227 107.793 106.8684 113.0067 109.134 109.133 109.5482 109.5504 106.2422 113.9948 109.3634 109.8456 108.5424 108.5649 106.2331 110.9777 110.9792 111.5309 107.6064 107.7796 107.7968 123.054 111.008 125.938 110.3128 104.6591 110.3307 111.2097 109.0678 111.2103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 9 11 9 11 12 11 12 13 12 4 17 4 -1 -1 -2 180.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9381 180.0045 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 14 14 13 13 13 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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 10 10 10 10 10 13 13 13 13 13 2 12 32 33 34 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 -0.1546 179.774 -60.2971 179.9947 60.2766 179.2811 -58.6158 57.2048 -58.7941 63.309 179.1296 57.0849 179.188 -64.9914 179.2586 57.3896 -58.8449 57.389 -64.4801 179.2854 -58.6517 179.4792 63.2448 179.6204 -58.3473 57.6099 57.5818 179.6141 -64.4287 -58.2871 63.7452 179.7023 178.6315 -59.0614 57.9861 -59.4244 62.8827 179.9301 56.7501 179.0572 -63.8953 179.6077 57.461 -58.2435 57.4738 -64.6729 179.6227 -58.2674 179.5859 63.8814 62.3679 -59.3265 -175.5489 -60.2133 178.0923 61.87 -175.9238 62.3818 -53.8406 59.7965 -59.8052 179.9842 -178.2891 62.1091 -58.1015 -62.1181 178.2802 58.0696 173.6672 -6.5075 -64.4988 115.3265 51.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 176.12719999999996 AuxInfo=1/0/N:10,14,8,6,4,3,5,7,9,11,12,13,2,1/CRV:10.2,11.2,12.3,13.1/rA:34OO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s1s2s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314118 0.000000 7.360277 6.295176 0.000000 7.932885 6.768857 1.530411 0.000000 6.019359 5.283310 1.530138 2.527352 0.000000 9.352043 8.012319 2.525808 1.530219 3.886751 0.000000 5.839741 5.330921 2.527570 3.889019 1.532527 5.052936 0.000000 10.179204 8.811058 3.906064 2.557177 5.083956 1.530257 6.399636 0.000000 4.786056 4.849649 3.902335 5.078280 2.551485 6.393091 1.529595 7.633751 0.000000 11.590921 10.109242 5.077922 3.919852 6.405368 2.552250 7.604834 1.520856 8.933186 0.000000 3.390581 3.430201 4.453629 5.421590 3.047205 6.811082 2.490505 7.933517 1.469307 9.289961 0.000000 2.318257 2.317083 5.177992 5.962510 3.842280 7.356351 3.545303 8.364741 2.670242 9.738264 1.200935 0.000000 1.359508 1.221858 6.240078 6.832844 5.010575 8.192558 4.897612 9.062353 4.109516 10.429724 2.640210 1.439278 0.000000 1.431358 2.732884 8.518937 8.968709 7.253624 10.347096 7.173388 11.066954 6.194074 12.459079 4.770501 3.633743 2.359192 0.000000 7.417317 6.095337 1.096797 2.161692 2.161425 2.763870 2.765136 4.198592 4.197670 5.201150 4.601238 5.223716 6.195082 8.515554 0.000000 8.137679 7.228051 1.096936 2.160080 2.159783 2.742590 2.743792 4.172946 4.169648 5.178595 5.019336 5.898047 7.074642 9.366023 1.765345 0.000000 7.390346 6.069568 2.162835 1.096709 2.767917 2.160650 4.194619 2.799627 5.224922 4.210685 5.263790 5.590382 6.265455 8.308429 2.502966 3.067121 0.000000 8.085248 7.184119 2.161877 1.096746 2.747494 2.158574 4.166581 2.783296 5.181532 4.209478 5.609079 6.200187 7.111107 9.150512 3.067566 2.514124 1.765291 0.000000 5.270041 4.338876 2.151548 2.750749 1.095984 4.175493 2.173028 5.212600 2.810463 6.591197 2.734191 3.215497 4.189071 6.407721 2.493528 3.058871 2.537050 3.071883 0.000000 6.234030 5.816991 2.160963 2.746865 1.096812 4.163499 2.160617 5.188553 2.774654 6.573081 3.389936 4.218908 5.398119 7.490648 3.066898 2.512775 3.087337 2.510166 1.764946 0.000000 9.956202 8.747841 2.738612 2.157921 4.156540 1.097128 5.142414 2.152989 6.536829 2.784622 7.172199 7.859623 8.826253 11.037046 3.076713 2.497189 3.064212 2.510111 4.691345 4.339295 0.000000 9.405007 7.863675 2.751750 2.156116 4.178343 1.097140 5.179138 2.154711 6.582506 2.771140 6.914751 7.395600 8.165918 10.352625 2.534727 3.067702 2.499044 3.061566 4.365550 4.700295 1.761012 0.000000 5.914091 5.098852 2.754255 4.182296 2.160797 5.179925 1.097610 6.588442 2.161764 7.693236 2.740961 3.611769 4.843442 7.173669 2.536893 3.067406 4.386937 4.704765 2.515429 3.065357 5.331351 5.070980 0.000000 6.806072 6.414470 2.744540 4.161231 2.159279 5.147015 1.096845 6.546364 2.147536 7.652430 3.418148 4.546760 5.935862 8.172461 3.084905 2.503317 4.710680 4.342677 3.072340 2.507184 5.000016 5.338148 1.763006 0.000000 10.320927 9.156313 4.201185 2.794050 5.209398 2.157373 6.581524 1.096529 7.715292 2.143260 8.079425 8.555124 9.295762 11.238889 4.735610 4.367473 3.141666 2.570976 5.406037 5.080114 2.494038 3.059572 6.940839 6.668432 0.000000 9.769112 8.296764 4.201673 2.778648 5.212869 2.157273 6.600012 1.096600 7.740372 2.142048 7.835325 8.112656 8.651532 10.545605 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2.811187 2.180338 4.243943 2.808489 5.298071 4.250779 5.359181 5.726128 6.347615 8.571427 2.527535 3.095107 0.000000 8.386125 7.151010 2.180619 1.110321 2.801549 2.179844 4.245900 2.813167 5.282605 4.249410 5.713893 6.336300 7.194086 9.443495 3.095188 2.541773 1.775947 0.000000 5.486315 4.356291 2.180287 2.804169 1.108228 4.252096 2.177550 5.276444 2.831528 6.685059 2.788989 3.318487 4.250772 6.627810 2.538790 3.096952 2.579762 3.114874 0.000000 6.480488 5.814637 2.180736 2.815049 1.110374 4.251542 2.180064 5.284773 2.812520 6.684083 3.439691 4.307621 5.457168 7.746326 3.096126 2.532939 3.149696 2.580036 1.777266 0.000000 10.264811 8.859403 2.815807 2.181396 4.251773 1.110408 5.278710 2.179741 6.693331 2.799812 7.342975 8.070631 8.984190 11.343056 3.150783 2.580793 3.096655 2.533831 4.786762 4.437400 0.000000 9.682911 7.995078 2.810045 2.181343 4.255431 1.110269 5.272372 2.179389 6.702024 2.805693 7.068100 7.599523 8.321333 10.628288 2.587837 3.121159 2.539193 3.096394 4.455842 4.789959 1.776302 0.000000 5.990063 5.291319 2.812896 4.249300 2.181252 5.285114 1.107329 6.688017 2.185671 7.823071 2.799594 3.714442 4.918911 7.283879 2.579041 3.149907 4.431809 4.783772 2.528502 3.096070 5.477452 5.166877 0.000000 6.924522 6.554557 2.805975 4.252994 2.182992 5.277722 1.108451 6.689945 2.169065 7.815459 3.458524 4.630456 6.003449 8.327057 3.119882 2.584637 4.785562 4.452739 3.095203 2.539108 5.165427 5.449246 1.779655 0.000000 10.588204 9.052125 4.250433 2.804749 5.271014 2.178359 6.678956 1.109336 7.823917 2.182010 8.174652 8.668366 9.336742 11.482758 4.785969 4.447563 3.122373 2.578720 5.440723 5.158728 2.535964 3.093213 7.036280 6.817362 0.000000 10.035081 8.218199 4.250459 2.810777 5.280326 2.178192 6.678857 1.109129 7.837733 2.181885 7.936565 8.240461 8.710574 10.787747 4.438141 4.782989 2.580475 3.140400 5.160200 5.472036 3.093321 2.530084 6.801395 7.038253 1.774563 0.000000 5.220913 5.492536 4.263833 5.305168 2.835607 6.702865 2.190306 7.847137 1.109366 9.215723 2.104797 3.234392 4.626671 6.672611 4.797511 4.440052 5.504246 5.180977 3.181137 2.601077 6.812412 7.058856 3.099728 2.511052 7.759543 7.983646 0.000000 5.171027 5.533558 4.763624 6.089839 3.539862 7.344356 2.195919 8.660476 1.108524 9.920625 2.104456 3.229772 4.627561 6.634988 4.928782 4.900667 6.278114 6.246973 3.853860 3.803648 7.434276 7.455946 2.534104 2.461967 8.768182 8.792065 1.773997 0.000000 11.968055 10.112616 5.318085 4.286059 6.725633 2.843889 7.852747 2.198164 9.253546 1.106499 9.570919 10.013418 10.594611 12.782520 5.207686 5.486140 4.478764 4.815957 6.854355 7.075815 3.160501 2.619907 7.786697 7.974537 3.108387 2.548013 9.517095 10.045543 0.000000 12.438462 10.805544 5.318079 4.282085 6.718304 2.843987 7.852863 2.198195 9.241809 1.106514 9.770546 10.370673 11.118424 13.377999 5.508994 5.194416 4.813464 4.467735 7.069323 6.834879 2.613624 3.170264 7.994006 7.779050 2.548056 3.108252 9.328730 10.024553 1.785887 0.000000 12.535444 10.735961 6.098976 4.780468 7.357812 3.540323 8.662475 2.204508 9.949483 1.105658 10.246125 10.662622 11.209352 13.315209 6.270134 6.261628 4.937650 4.938733 7.460370 7.464186 3.817232 3.821209 8.789804 8.787525 2.530160 2.529892 10.037232 10.836257 1.787167 1.787375 0.000000 2.133939 2.706598 8.759635 9.070749 7.531418 10.444738 7.599837 11.009802 6.688626 12.439490 5.245697 4.047136 2.721588 1.103193 8.801105 9.670578 8.318649 9.212759 6.602071 7.725888 11.216862 10.496197 7.625190 8.629521 11.116308 10.399881 6.948040 7.152630 12.512855 13.118142 12.925922 0.000000 2.057436 3.792538 9.609746 10.154205 8.270342 11.570315 8.015121 12.296796 6.869928 13.735409 5.503742 4.399814 3.312936 1.098878 9.632850 10.413324 9.525853 10.294560 7.482176 8.462686 12.243447 11.604743 8.021348 8.955954 12.403142 11.783610 7.136333 7.069932 13.797527 14.333632 14.307029 1.817065 0.000000 2.134139 2.704643 8.934158 9.458366 7.769923 10.759370 7.567728 11.487624 6.694718 12.844296 5.251487 4.049679 2.721696 1.103159 8.777994 9.821516 8.745867 9.775449 6.885932 8.173893 11.506795 10.645792 7.361322 8.589379 11.740050 10.907432 7.195073 6.951477 12.782009 13.503991 13.426532 1.796983 1.817044 0.000000 1.0859694 0.1605511 0.1425988 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= 172 172 172 172 172 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6353 LenP2D= 20278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.439236541642 -618.569977116061 -0.130740574419 -618.656864199178 -0.086887083118 -617.945751665108 0.711112534070 -618.756265786796 -0.810514121688 -618.804178018222 -0.047912231426 -618.822935161589 -0.018757143367 -618.823678843490 -0.000743681902 -618.823736162499 -0.000057319009 -618.823740908885 -0.000004746386 -618.823712713371 0.000028195514 -618.823712828410 -0.000000115039 -618.823712804096 0.000000024314 -618.823712845561 -0.000000041465 -618.823712851078 -0.000000005517 -618.823712851254 -0.000000000176 -618.823712851268 -0.000000000014 -618.823712851297 -0.000000000028 -618.823712851 18 6.164855691194e+02 -3.054818533205e+03 1.012819191268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.55107780e-02 -6.40430166e-01 4.88912155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007811562 -0.017471310 0.014468986 0.001407457 0.049357538 -0.028805094 -0.003813143 0.004432025 0.008137015 0.005670970 -0.003509000 -0.006513697 0.001873322 -0.005284946 -0.007311387 0.001083179 0.004363374 0.003494263 0.003887995 0.003746091 0.001014316 -0.002414378 -0.000206456 0.000331633 -0.005427637 0.004563818 -0.004135192 0.002784431 0.001020262 -0.000297731 0.037852295 -0.055355860 0.008761858 -0.042315299 0.042607961 0.000464590 0.024092657 -0.042837148 0.010027402 -0.017392455 0.016374332 0.001086717 -0.000337267 0.001183030 -0.007623922 0.004462036 -0.006779735 -0.000251822 -0.004077772 0.006636605 0.000140073 -0.000130437 -0.001152961 0.007992380 -0.005233297 0.005328327 -0.000110599 0.000560600 -0.001070741 0.008120708 0.003762133 -0.007436929 -0.000286337 -0.000216871 0.001079656 -0.008183529 -0.000893325 0.000824894 -0.005996148 0.003833965 -0.006357390 0.000479968 -0.000945068 -0.001265528 0.008233795 -0.005010513 0.006532088 0.000877646 -0.000551582 -0.001159234 0.007501230 -0.005861002 -0.005580132 -0.002083908 0.000873195 0.001602569 -0.007350304 0.004904699 -0.005948980 -0.000450198 0.005609263 0.004866090 0.002092099 0.002216636 0.007269181 -0.001422379 -0.001777931 -0.004917074 0.003833656 -0.000665293 0.004545581 -0.006236087 0.055355860 0.012810287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.835509664560 -618.836184703871 -0.000675039311 -618.836188802863 -0.000004098991 -618.836167481255 0.000021321608 -618.836161749522 0.000005731733 -618.836168050736 -0.000006301215 -618.836168299802 -0.000000249066 -618.836168310351 -0.000000010549 -618.836168314562 -0.000000004211 -618.836168314872 -0.000000000310 -618.836168314878 -0.000000000007 -618.836168315 11 6.155437811282e+02 -3.027348021882e+03 9.996929759307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 4160749568 MDV= 4027941036 LenX= 4027941036 LenY= 4027908195 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= 16290 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 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 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0.16014 0.12456 0.25300 -0.17179 -0.21261 -0.00141 0.05977 0.06911 0.13843 0.14511 0.05545 -0.12598 0.15032 -0.27084 -0.11157 -0.15449 0.04593 0.05293 0.00650 -0.01297 0.04951 0.07504 -0.13857 0.00197 -0.25797 -0.05513 -0.28676 -0.20065 0.08130 0.00784 0.00321 0.02004 0.05822 0.07913 0.06703 -0.12462 -0.01560 0.02044 0.03922 0.09210 0.08394 -0.22700 -0.41992 -0.48102 -0.10970 -0.56159 0.01897 0.57262 -1.17117 -0.12251 -0.33879 -0.19256 0.15769 -0.22408 0.26125 -0.37744 -0.17943 -0.07148 0.07013 -0.06680 0.09064 -0.22907 0.56893 1.84241 0.27614 0.24058 -0.74851 -0.83249 -0.01869 -0.35727 -0.19191 0.02489 -0.03027 0.00525 -0.05485 -0.08119 -0.07666 0.02442 -0.06033 -0.04354 -0.01918 -0.01277 0.40704 0.38935 0.00358 -0.04948 -0.17039 0.01575 -0.01530 0.01454 -0.01321 0.00993 0.00435 0.00242 0.00032 0.00088 0.06149 -0.00426 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 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 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13245 0.85922 0.95743 0.89153 1.01009 1.14847 1.24257 0.19080 0.36237 0.45556 1.13256 0.85912 0.97972 0.86062 1.25930 1.07875 1.02688 0.42115 0.25037 0.36112 1.17431 0.81422 0.72344 0.62106 0.86651 0.89069 0.89479 0.07511 0.14176 0.16975 1.17431 0.81422 0.72380 0.61939 0.86977 0.88934 0.89297 0.07679 0.14615 0.16611 1.17429 0.81423 0.72331 0.62221 0.87243 0.89428 0.89076 0.08329 0.14486 0.15496 1.17432 0.81424 0.72499 0.61151 0.86747 0.88832 0.89354 0.07482 0.13731 0.16592 1.17432 0.81423 0.72505 0.62818 0.84200 0.90351 0.90222 0.05346 0.15754 0.17359 1.17431 0.81428 0.72450 0.60719 0.86344 0.88980 0.89564 0.06587 0.15470 0.16662 1.17424 0.81423 0.72593 0.66078 0.87900 0.87636 0.93447 0.09737 0.13953 0.19909 1.17426 0.81436 0.72498 0.68419 0.87526 0.91562 0.90768 0.15431 0.22947 0.21603 1.17462 0.81382 0.76666 0.28385 0.85716 0.89676 0.74692 0.07059 0.04430 0.15357 1.17437 0.81382 0.74324 0.36773 0.86696 0.89677 0.83016 0.13790 0.13822 0.20911 1.17455 0.81395 0.79944 0.24385 0.81266 0.89109 0.76803 0.07283 0.09056 0.16597 1.17437 0.81434 0.75240 0.67012 0.85374 0.79716 0.97855 0.15523 0.10391 0.20212 0.51340 0.29133 0.51366 0.30007 0.51320 0.29110 0.51360 0.29870 0.51252 0.26138 0.51346 0.29856 0.51358 0.30056 0.51347 0.29762 0.51286 0.27320 0.51349 0.28169 0.51419 0.29166 0.51406 0.28868 0.50463 0.25742 0.50548 0.25042 0.51092 0.27885 0.51101 0.28015 0.51137 0.27311 0.50959 0.24776 0.51295 0.25254 0.50957 0.24755 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 34 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250502 -0.229583 -0.371635 -0.372835 -0.374619 -0.352440 -0.374109 -0.356330 -0.501002 -0.696171 0.191757 -0.178284 0.167055 -0.501941 0.195267 0.186268 0.195697 0.187704 0.226101 0.187976 0.185861 0.188905 0.213939 0.204819 0.194152 0.197267 0.237949 0.244100 0.210231 0.208846 0.215516 0.242651 0.234510 0.242879 0.00000 4.63418585e-02 -8.08693619e-01 2.63130703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1178 -2.0555 0.6688 2.1648 -77.2005 -82.6899 -86.4222 -4.6357 -0.9280 1.7259 4.9037 -0.5857 -4.3180 -4.6357 -0.9280 1.7259 -180.0571 -29.4596 -10.7451 -31.4149 50.7984 4.5849 -20.6486 -2.2742 4.4996 -10.6988 -7771.9930 -1227.5794 -198.0568 -445.3652 54.6714 -3.5723 2.2821 48.4590 -16.4023 -1526.0005 -1442.6083 -242.0839 35.0103 -4.4539 -10.5208 0 -618.8361683 6.154E-9 7.525E-6 3.645768,-0.4354455,-3.2103225,-3.4465516,-0.6899252,1.2831545 C01 [X(C12H20O2)] 0.0463419 -0.8086936 0.2631307 @ 0.000025442 -0.000008858 -0.000005763 -0.000000432 -0.000001764 -0.000012859 0.000000112 -0.000005680 0.000000204 0.000002231 0.000001985 0.000000941 -0.000004685 0.000000664 0.000007087 -0.000001872 -0.000006733 -0.000001681 -0.000003517 -0.000003159 0.000011459 0.000003150 -0.000003136 -0.000005552 0.000007322 0.000013805 0.000009984 -0.000000301 -0.000007847 -0.000007387 -0.000003561 0.000001710 0.000004896 -0.000000543 -0.000002437 0.000002633 -0.000011499 0.000014409 0.000008226 -0.000007449 0.000037086 -0.000013089 -0.000000902 -0.000007335 0.000003806 -0.000002358 -0.000002849 0.000008873 0.000000649 -0.000001356 -0.000005353 0.000000270 0.000002697 -0.000000070 0.000000366 0.000001600 -0.000000028 -0.000000935 0.000005280 0.000005598 -0.000000425 -0.000005422 0.000002084 0.000000604 -0.000009037 -0.000002412 -0.000003574 -0.000005337 0.000008192 -0.000003663 -0.000000983 0.000013751 0.000001602 0.000001602 -0.000005525 0.000002171 -0.000002732 -0.000010865 -0.000004037 0.000005693 0.000011258 -0.000006654 -0.000000675 0.000013816 0.000002260 -0.000011011 -0.000008217 0.000001111 -0.000007624 -0.000003898 0.000002919 -0.000005678 -0.000010034 -0.000001504 0.000005415 -0.000005453 0.000001814 0.000007811 -0.000005682 0.000005890 -0.000000105 -0.000008938 176.12719999999996 AuxInfo=1/0/N:10,14,8,6,4,3,5,7,9,11,12,13,2,1/CRV:10.2,11.2,12.3,13.1/rA:34OO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s1s2s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000061524 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:10,14,8,6,4,3,5,7,9,11,12,13,2,1/CRV:10.2,11.2,12.3,13.1/rA:34OO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s1s2s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15404.inp" -scrdir="/scratch/" chk=000061524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061524 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 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 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| 0.000044 0.000009 0.147874 0.029473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.428245e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.2751214059 180 416 180 54 54 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 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:10,14,8,6,4,3,5,7,9,11,12,13,2,1/CRV:10.2,11.2,12.3,13.1/rA:34OO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s1s2s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338814 0.000000 7.586669 6.391200 0.000000 8.215995 6.793862 1.545702 0.000000 6.237742 5.344037 1.545072 2.579056 0.000000 9.640225 8.077678 2.582283 1.545248 3.962980 0.000000 5.964680 5.458984 2.573004 3.956903 1.543912 5.155287 0.000000 10.463226 8.783159 3.965758 2.582143 5.161189 1.546052 6.502519 0.000000 4.876455 4.948913 3.970855 5.171978 2.592971 6.517360 1.556250 7.754086 0.000000 11.898470 10.145543 5.159218 3.961019 6.503759 2.576937 7.732220 1.544101 9.079212 0.000000 3.470384 3.533889 4.551446 5.535327 3.117624 6.953603 2.538703 8.057405 1.470382 9.446960 0.000000 2.342516 2.404135 5.324019 6.117625 3.958269 7.539770 3.634831 8.517852 2.706163 9.930402 1.235843 0.000000 1.402145 1.257337 6.344047 6.936766 5.090062 8.320853 4.962774 9.149357 4.144034 10.559180 2.674015 1.440023 0.000000 1.483399 2.725203 8.754137 9.247224 7.483359 10.628404 7.328503 11.332080 6.325705 12.749984 4.890402 3.700492 2.430893 0.000000 7.623106 6.266481 1.110087 2.179321 2.180043 2.816605 2.795939 4.254935 4.259524 5.282952 4.711225 5.392000 6.326205 8.735044 0.000000 8.368325 7.354211 1.110495 2.180616 2.182529 2.804590 2.808693 4.251488 4.254964 5.269934 5.127988 6.053711 7.193139 9.611329 1.776945 0.000000 7.663392 6.047076 2.179236 1.109842 2.811188 2.180338 4.243943 2.808489 5.298072 4.250779 5.359182 5.726127 6.347616 8.571427 2.527535 3.095106 0.000000 8.386124 7.151010 2.180618 1.110321 2.801549 2.179844 4.245900 2.813168 5.282605 4.249410 5.713893 6.336299 7.194086 9.443495 3.095188 2.541773 1.775946 0.000000 5.486315 4.356291 2.180287 2.804170 1.108228 4.252096 2.177550 5.276444 2.831528 6.685059 2.788990 3.318487 4.250773 6.627809 2.538790 3.096951 2.579762 3.114874 0.000000 6.480487 5.814637 2.180736 2.815050 1.110374 4.251543 2.180064 5.284773 2.812520 6.684084 3.439691 4.307621 5.457168 7.746326 3.096127 2.532938 3.149696 2.580037 1.777266 0.000000 10.264811 8.859403 2.815807 2.181396 4.251773 1.110408 5.278710 2.179741 6.693331 2.799812 7.342975 8.070630 8.984190 11.343056 3.150783 2.580793 3.096655 2.533831 4.786762 4.437400 0.000000 9.682911 7.995078 2.810045 2.181342 4.255432 1.110269 5.272372 2.179388 6.702024 2.805693 7.068100 7.599523 8.321334 10.628288 2.587837 3.121160 2.539193 3.096394 4.455842 4.789959 1.776301 0.000000 5.990063 5.291319 2.812897 4.249300 2.181252 5.285115 1.107329 6.688018 2.185671 7.823071 2.799594 3.714441 4.918911 7.283879 2.579042 3.149907 4.431809 4.783772 2.528502 3.096070 5.477453 5.166877 0.000000 6.924522 6.554557 2.805975 4.252994 2.182991 5.277722 1.108451 6.689945 2.169065 7.815459 3.458523 4.630456 6.003448 8.327057 3.119882 2.584637 4.785561 4.452738 3.095203 2.539107 5.165427 5.449246 1.779655 0.000000 10.588203 9.052124 4.250432 2.804749 5.271014 2.178358 6.678955 1.109335 7.823917 2.182010 8.174651 8.668365 9.336742 11.482757 4.785968 4.447562 3.122372 2.578720 5.440722 5.158728 2.535964 3.093212 7.036280 6.817361 0.000000 10.035081 8.218199 4.250459 2.810777 5.280326 2.178192 6.678857 1.109129 7.837734 2.181884 7.936565 8.240460 8.710575 10.787746 4.438140 4.782988 2.580475 3.140400 5.160200 5.472036 3.093321 2.530083 6.801395 7.038253 1.774562 0.000000 5.220913 5.492536 4.263832 5.305168 2.835606 6.702865 2.190306 7.847137 1.109366 9.215723 2.104797 3.234392 4.626671 6.672611 4.797511 4.440051 5.504246 5.180976 3.181137 2.601077 6.812412 7.058856 3.099728 2.511052 7.759543 7.983645 0.000000 5.171027 5.533558 4.763624 6.089839 3.539861 7.344356 2.195919 8.660476 1.108523 9.920625 2.104455 3.229773 4.627561 6.634988 4.928783 4.900667 6.278114 6.246973 3.853860 3.803647 7.434276 7.455947 2.534104 2.461967 8.768182 8.792065 1.773996 0.000000 11.968055 10.112617 5.318086 4.286059 6.725634 2.843890 7.852747 2.198164 9.253547 1.106499 9.570920 10.013418 10.594612 12.782520 5.207686 5.486141 4.478765 4.815957 6.854355 7.075816 3.160501 2.619907 7.786698 7.974538 3.108387 2.548013 9.517096 10.045544 0.000000 12.438462 10.805544 5.318079 4.282085 6.718305 2.843987 7.852863 2.198194 9.241810 1.106514 9.770546 10.370672 11.118424 13.377998 5.508994 5.194416 4.813464 4.467735 7.069323 6.834879 2.613624 3.170263 7.994007 7.779050 2.548056 3.108251 9.328730 10.024553 1.785887 0.000000 12.535443 10.735961 6.098976 4.780468 7.357813 3.540323 8.662475 2.204508 9.949484 1.105657 10.246125 10.662622 11.209352 13.315209 6.270134 6.261629 4.937650 4.938734 7.460370 7.464187 3.817232 3.821209 8.789805 8.787525 2.530160 2.529892 10.037232 10.836257 1.787167 1.787376 0.000000 2.133938 2.706598 8.759635 9.070749 7.531418 10.444738 7.599837 11.009803 6.688626 12.439490 5.245698 4.047136 2.721588 1.103193 8.801105 9.670578 8.318650 9.212759 6.602071 7.725888 11.216862 10.496198 7.625190 8.629520 11.116308 10.399881 6.948040 7.152630 12.512856 13.118142 12.925922 0.000000 2.057436 3.792538 9.609746 10.154205 8.270342 11.570315 8.015121 12.296796 6.869929 13.735410 5.503743 4.399814 3.312936 1.098878 9.632851 10.413323 9.525853 10.294560 7.482176 8.462686 12.243447 11.604743 8.021349 8.955954 12.403142 11.783610 7.136334 7.069932 13.797527 14.333632 14.307029 1.817065 0.000000 2.134138 2.704642 8.934158 9.458366 7.769922 10.759369 7.567727 11.487624 6.694718 12.844296 5.251487 4.049678 2.721696 1.103159 8.777993 9.821515 8.745867 9.775449 6.885932 8.173893 11.506794 10.645792 7.361321 8.589378 11.740049 10.907432 7.195073 6.951477 12.782009 13.503991 13.426531 1.796983 1.817045 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:10,14,8,6,4,3,5,7,9,11,12,13,2,1/CRV:10.2,11.2,12.3,13.1/rA:34OO1CCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s11;s1s2s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0859693 0.1605511 0.1425988 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= 7750 NPrTT= 38580 LenC2= 6353 LenP2D= 20278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.474369891394 -618.590735371772 -0.116365480378 -618.623939013071 -0.033203641299 -618.134243437206 0.489695575865 -618.799253995909 -0.665010558703 -618.821738762340 -0.022484766431 -618.835022141662 -0.013283379322 -618.836110403318 -0.001088261656 -618.836184674376 -0.000074271057 -618.836188207573 -0.000003533197 -618.836169173263 0.000019034309 -618.836169297783 -0.000000124519 -618.836169257587 0.000000040196 -618.836169313310 -0.000000055724 -618.836169319220 -0.000000005909 -618.836169319605 -0.000000000385 -618.836169319607 -0.000000000003 -618.836169319614 -0.000000000007 -618.836169320 18 6.155437861385e+02 -3.027348077334e+03 9.996930004701e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664986. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 2.04D+02 7.02D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 2.10D+02 5.07D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 6.44D-01 1.15D-01. 101 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 2.01D-04 2.28D-03. 46 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 1.62D-08 1.63D-05. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 8.12D-13 1.26D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.00D-09 XBig12= 3.72D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.410 19.122 145.764 2.702 -3.308 100.006 237.872 45.810 272.844 4.814 -21.728 168.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303S Sat Jun 3 09:12:52 2017 -18.80804 -18.76259 -10.04338 -9.94936 -9.93544 -9.93416 -9.92075 -9.90576 -9.89058 -9.88776 -9.88498 -9.88427 -9.88321 -9.87670 -1.00747 -0.92968 -0.74927 -0.72272 -0.70504 -0.68499 -0.65822 -0.63570 -0.59226 -0.56578 -0.53829 -0.51526 -0.50805 -0.48176 -0.44473 -0.42350 -0.42006 -0.41171 -0.40820 -0.39409 -0.38369 -0.37881 -0.37123 -0.36116 -0.35766 -0.34922 -0.32258 -0.32068 -0.31622 -0.30798 -0.29357 -0.29124 -0.27755 -0.27693 -0.27017 -0.26593 -0.25665 -0.25369 -0.24824 -0.22613 -0.07921 -0.01009 0.05418 0.06522 0.07767 0.08838 0.09103 0.09627 0.10123 0.11188 0.12260 0.13298 0.13411 0.14536 0.14747 0.15375 0.15707 0.16383 0.17093 0.17198 0.17531 0.18168 0.18226 0.18755 0.18802 0.19382 0.19891 0.20747 0.21542 0.22612 0.22712 0.23037 0.23086 0.24282 0.24506 0.25179 0.25561 0.26666 0.28112 0.28663 0.29189 0.29506 0.30328 0.30505 0.30988 0.31030 0.32509 0.32843 0.35655 0.35856 0.36889 0.37375 0.38954 0.39170 0.40613 0.41015 0.43305 0.43980 0.45709 0.46695 0.48921 0.49739 0.50317 0.51323 0.52554 0.53566 0.54928 0.57097 0.61667 0.63290 0.68860 0.70208 0.71887 0.74329 0.76409 0.82285 0.82733 0.83973 0.85359 0.87919 0.88387 0.89057 0.92631 0.93874 0.96596 0.97194 0.98878 0.99579 1.01245 1.01298 1.04366 1.04619 1.06456 1.08635 1.09021 1.09347 1.10079 1.12457 1.13091 1.15491 1.16267 1.16365 1.18404 1.20102 1.21685 1.26337 1.27793 1.32395 1.39709 1.51899 1.65312 1.70298 22.30946 22.49431 22.50224 22.53914 22.57095 22.60384 22.62809 22.64674 22.66432 22.68081 22.69039 22.81370 41.49480 41.53659 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 34 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250500 -0.229585 -0.371639 -0.372842 -0.374616 -0.352443 -0.374099 -0.356346 -0.500998 -0.696167 0.191747 -0.178279 0.167053 -0.501940 0.195269 0.186271 0.195700 0.187706 0.226099 0.187975 0.185864 0.188907 0.213935 0.204817 0.194155 0.197273 0.237949 0.244100 0.210231 0.208847 0.215516 0.242650 0.234510 0.242879 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 O O C C C C C C C C C C C C -0.250500 -0.229585 0.009901 0.010565 0.039459 0.022328 0.044653 0.035082 -0.018949 -0.061573 0.191747 -0.178279 0.167053 0.218099 0.00000 4.81408103e-02 8.04563286e-01 -2.75144325e-01 1.77409547e+02 1.91217736e+01 1.45763963e+02 2.70235049e+00 -3.30766650e+00 1.00006302e+02 -10.6404 -0.0001 0.0003 0.0007 4.2060 5.0552 7.1319 19.1626 39.7730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9988 19.0551 39.7104 48.6015 68.2012 83.9507 92.5677 103.9928 116.4862 121.3402 145.9134 172.3890 187.4971 222.4874 228.7466 255.0766 285.7414 319.2190 379.6002 401.3259 449.6862 460.5167 524.1647 580.5566 702.6165 721.3917 728.5100 740.2759 764.6894 813.1120 843.5392 874.1535 890.2448 919.2591 958.0908 998.5858 1008.5696 1031.8826 1042.7500 1065.1910 1080.0563 1082.9017 1108.9311 1110.6644 1117.5396 1145.9847 1186.4244 1197.1251 1225.2299 1228.9046 1240.3911 1267.2439 1279.9265 1281.2633 1292.4883 1294.9720 1314.4830 1322.7166 1346.0795 1355.4544 1361.0020 1389.4503 1420.8116 1444.2013 1451.6263 1460.8770 1461.5790 1462.0749 1464.6860 1469.5179 1476.7120 1476.9741 1483.7817 1488.5401 1600.0190 2267.0113 2950.4447 2951.1628 2957.2118 2962.7347 2968.5032 2969.8591 2971.6157 2980.9992 2986.0781 2994.7910 3002.9722 3009.6845 3018.6535 3023.9254 3036.8283 3052.1854 3068.1850 3070.8122 3103.7153 3149.5527 6.2178 4.6915 1.6055 3.5322 3.8309 2.5888 2.5366 2.0169 1.2936 2.5224 1.9048 2.8206 3.3308 3.1926 1.1204 4.3017 4.2219 2.8986 4.3102 4.4925 3.3585 3.3104 4.9673 4.4965 11.7723 1.0629 1.2104 2.1768 1.4422 1.4487 1.7379 2.6661 1.8635 1.5754 2.7586 1.6001 2.2878 3.7047 3.0544 3.0601 2.1350 2.3799 1.2729 1.4910 2.3376 1.4549 1.6519 1.3122 2.7105 1.7318 1.2995 1.2759 1.2552 1.0342 1.1380 1.1078 1.3126 1.4347 1.4693 1.6671 1.5780 1.2175 1.1878 1.0866 1.0500 1.0746 1.0522 1.0746 1.0681 1.0776 1.0724 1.0481 1.0861 1.0912 10.2149 11.8748 1.0590 1.0589 1.0598 1.0606 1.0590 1.0594 1.0365 1.0624 1.0954 1.0983 1.0297 1.1005 1.0994 1.1018 1.1044 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