Gaussian 09 GINC-KIMIK2065 CBGUSER 000135491 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.1298609999999 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:10.1,12.4/rA:31SP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s6;s7;s8;s9s10;s1;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17441.inp" -scrdir="/scratch/" chk=000135491.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 000135491 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 31 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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 (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 1 1 2 2 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 2 12 3 4 5 13 6 25 7 8 14 9 15 16 10 17 18 11 19 20 11 21 22 23 24 26 27 28 29 30 31 2.1116 1.8039 1.6294 1.5101 1.6582 1.417 1.4616 1.0194 1.5327 1.5326 1.0974 1.5279 1.0981 1.0958 1.5277 1.097 1.0981 1.526 1.0959 1.0969 1.5261 1.097 1.0958 1.0958 1.0969 1.0927 1.0927 1.0927 1.0925 1.0926 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 2 1 1 1 3 3 4 2 2 2 6 5 5 5 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 1 26 26 27 3 3 3 29 29 30 1 2 2 2 2 2 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 3 4 5 4 5 5 13 6 25 25 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 105.2368 109.1968 108.1173 107.3299 109.9051 107.1751 114.9848 120.7509 118.8003 117.1736 109.6946 109.8629 109.8704 109.261 111.1313 108.9334 107.7323 111.3627 110.2646 110.6278 108.8534 108.8111 106.7906 111.3597 110.1291 110.1845 109.2535 108.9832 106.814 111.6444 109.6419 109.4128 109.6392 109.4447 106.9418 111.6348 109.4251 109.6425 109.4418 109.6426 106.9382 111.6553 109.6645 109.3993 109.6681 109.3911 106.9458 109.7657 109.9311 109.9952 109.0157 109.0002 109.1091 109.8776 110.8782 108.524 109.9791 108.7592 108.7734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 12 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 25 25 25 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 2 2 2 12 12 12 3 3 3 5 5 5 5 5 5 13 13 13 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 4 5 26 27 28 13 13 13 6 25 6 25 6 25 29 30 31 7 8 14 7 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 -64.1392 55.414 179.9996 179.07 59.1634 -61.0026 -55.9599 -174.4017 60.0002 179.6848 -44.7122 62.4931 -161.904 -59.998 75.605 74.3759 -47.411 -166.8215 88.7115 -148.7315 -30.7399 -49.9064 72.6506 -169.3578 176.8777 55.9272 -61.978 55.0698 -65.8807 176.2141 -63.4709 175.5786 57.6734 -176.9004 61.7376 -55.8423 -55.0969 -176.4589 65.9612 64.1647 -57.1973 -174.7772 -54.7661 -176.4722 66.5381 67.007 -54.6991 -171.6888 -176.966 61.328 -55.6617 54.815 -66.4877 176.5194 176.6861 55.3834 -61.6095 -66.943 171.7543 54.7614 54.3654 176.1308 -66.8693 176.0729 -62.1616 54.8382 -66.9203 54.8451 171.845 -54.3889 -176.1523 66.8505 66.904 -54.8594 -171.8565 -176.0933 62.1433 -54.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35836 LenC2= 6835 LenP2D= 21569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.56D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00258 0.00567 0.00579 0.00678 0.00705 0.00932 0.01774 0.01929 0.01968 0.02288 0.02624 0.03745 0.03888 0.03961 0.04228 0.04833 0.04847 0.04890 0.05455 0.05567 0.05636 0.06055 0.06603 0.08047 0.08091 0.08122 0.08151 0.08180 0.08342 0.08485 0.09123 0.10136 0.10215 0.10422 0.10811 0.11561 0.11942 0.12062 0.12082 0.13275 0.14281 0.14987 0.15830 0.15966 0.15977 0.16111 0.16519 0.16803 0.16984 0.17539 0.20209 0.21122 0.21315 0.22313 0.25065 0.25833 0.26801 0.27880 0.27954 0.28314 0.29543 0.29592 0.30371 0.33891 0.33919 0.34002 0.34019 0.34023 0.34026 0.34109 0.34143 0.34150 0.34156 0.34252 0.34417 0.34508 0.34516 0.34567 0.34608 0.35340 0.37124 0.39417 0.42346 0.44181 0.44457 0.65730 RFO step: Lambda=-7.97635567D-08. 1 2 0.00124916 0.00000081 0.00000061 0.00000013 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 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 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 D75 D76 D77 D78 4.36117 3.58300 3.28948 3.01842 3.27237 2.79065 2.81456 1.93791 2.93147 2.92194 2.09625 2.92518 2.09798 2.09077 2.92620 2.09048 2.09990 2.92424 2.09112 2.09724 2.92458 2.09682 2.09181 2.09201 2.09729 2.07781 2.07625 2.08751 2.08950 2.09035 2.07959 1.68292 1.92664 1.97650 1.72697 1.89953 1.77810 2.13961 2.06637 2.13483 2.01001 2.02529 1.97259 1.90174 1.86190 1.93881 1.89050 1.89534 1.93616 1.89583 1.91216 1.91322 1.93590 1.86894 1.93929 1.91271 1.89890 1.93557 1.90498 1.87074 1.94336 1.91685 1.90606 1.92719 1.90724 1.86120 1.94710 1.90480 1.91435 1.90536 1.92712 1.86305 1.94059 1.92396 1.90611 1.92027 1.90692 1.86430 1.87665 1.90165 1.88895 1.94212 1.92285 1.92995 1.92768 1.94236 1.82929 1.91492 1.92245 1.92582 -1.91827 0.21644 2.50949 -2.22652 1.94978 -0.14970 -0.73012 -2.90942 1.09102 2.98525 -0.66960 1.01001 -2.64484 -1.11470 1.51363 1.13928 -0.99214 -3.07379 1.35709 -2.76175 -0.71868 -1.26710 0.89725 2.94032 3.12284 1.01886 -1.01722 0.97897 -1.12501 3.12210 -1.10122 3.07799 1.04191 3.12609 0.98089 -1.05940 -0.97289 -3.11809 1.12480 1.10439 -1.04080 -3.08110 -0.97419 -3.11437 1.13355 1.11946 -1.02073 -3.05599 -3.10352 1.03948 -0.99578 0.96372 -1.14322 3.10461 3.09569 0.98875 -1.04660 -1.13037 3.04588 1.01052 0.96287 3.09731 -1.14274 3.09709 -1.05166 0.99149 -1.14418 0.99026 3.03340 -0.95712 -3.09368 1.14801 1.14950 -0.98707 -3.02856 -3.09068 1.05594 -0.98555 0.00001 -0.00006 0.00000 -0.00007 0.00005 0.00005 0.00004 0.00002 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 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00001 0.00002 -0.00002 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 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00031 -0.00005 0.00024 -0.00030 0.00008 0.00027 -0.00005 0.00005 0.00000 0.00004 0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 0.00004 0.00008 -0.00001 -0.00002 0.00000 -0.00019 0.00025 -0.00044 0.00010 0.00018 -0.00026 0.00021 -0.00026 0.00015 -0.00012 -0.00015 0.00012 -0.00008 0.00009 -0.00003 -0.00002 -0.00008 0.00003 -0.00002 0.00005 0.00004 -0.00004 -0.00007 0.00004 -0.00005 -0.00002 -0.00003 0.00005 -0.00001 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00013 -0.00017 -0.00004 -0.00004 0.00010 0.00005 -0.00014 -0.00012 0.00002 0.00008 0.00011 0.00053 0.00063 0.00070 -0.00114 -0.00117 -0.00127 0.00064 0.00091 0.00071 -0.00023 -0.00050 -0.00045 -0.00073 -0.00060 -0.00088 -0.00184 -0.00180 -0.00179 -0.00072 -0.00073 -0.00082 -0.00045 -0.00046 -0.00055 -0.00007 -0.00013 -0.00006 -0.00003 -0.00009 -0.00003 0.00010 0.00004 0.00010 -0.00003 0.00001 0.00005 0.00004 0.00008 0.00013 -0.00005 -0.00001 0.00003 0.00004 0.00001 0.00006 0.00007 0.00004 0.00008 -0.00001 -0.00004 0.00000 -0.00009 -0.00013 -0.00008 -0.00014 -0.00018 -0.00013 -0.00013 -0.00017 -0.00013 -0.00014 -0.00016 -0.00020 -0.00013 -0.00016 -0.00019 -0.00014 -0.00017 -0.00020 0.00016 0.00019 0.00021 0.00020 0.00023 0.00025 0.00018 0.00021 0.00023 -0.00010 -0.00021 -0.00007 0.00004 0.00007 -0.00002 0.00010 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00011 0.00001 0.00003 -0.00010 0.00016 0.00012 -0.00014 0.00009 -0.00018 -0.00002 -0.00007 -0.00010 0.00003 0.00007 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00008 0.00011 -0.00004 -0.00012 -0.00004 -0.00002 -0.00002 -0.00005 -0.00001 0.00004 0.00006 -0.00027 -0.00030 -0.00016 0.00017 0.00016 0.00010 0.00032 0.00043 0.00028 -0.00051 -0.00105 -0.00049 -0.00102 -0.00055 -0.00108 -0.00066 -0.00063 -0.00066 -0.00016 -0.00019 -0.00017 0.00031 0.00028 0.00030 -0.00008 -0.00008 -0.00008 0.00001 0.00000 0.00001 -0.00017 -0.00018 -0.00017 0.00006 0.00005 0.00005 0.00000 -0.00001 0.00000 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-0.00006 -0.00008 -0.00016 0.00005 0.00003 -0.00016 -0.00018 0.00001 0.00012 0.00017 0.00025 0.00033 0.00054 -0.00097 -0.00102 -0.00117 0.00096 0.00134 0.00100 -0.00074 -0.00155 -0.00094 -0.00175 -0.00115 -0.00196 -0.00250 -0.00242 -0.00245 -0.00088 -0.00092 -0.00099 -0.00014 -0.00018 -0.00025 -0.00015 -0.00021 -0.00014 -0.00002 -0.00009 -0.00001 -0.00008 -0.00014 -0.00007 0.00003 0.00006 0.00010 0.00005 0.00008 0.00012 0.00012 0.00015 0.00020 0.00007 0.00008 0.00013 0.00010 0.00011 0.00016 0.00001 0.00003 0.00007 -0.00013 -0.00019 -0.00014 -0.00018 -0.00025 -0.00020 -0.00017 -0.00023 -0.00018 -0.00018 -0.00023 -0.00026 -0.00022 -0.00026 -0.00029 -0.00023 -0.00027 -0.00031 0.00020 0.00025 0.00027 0.00026 0.00031 0.00033 0.00023 0.00028 0.00030 4.36138 3.58274 3.28965 3.01816 3.27252 2.79090 2.81461 1.93796 2.93145 2.92198 2.09626 2.92518 2.09801 2.09080 2.92618 2.09049 2.09991 2.92425 2.09114 2.09726 2.92459 2.09683 2.09183 2.09203 2.09731 2.07784 2.07627 2.08757 2.08951 2.09034 2.07958 1.68275 1.92690 1.97595 1.72708 1.89974 1.77773 2.13999 2.06623 2.13484 2.00998 2.02497 1.97268 1.90158 1.86188 1.93882 1.89055 1.89535 1.93619 1.89582 1.91221 1.91327 1.93586 1.86886 1.93932 1.91266 1.89889 1.93556 1.90503 1.87073 1.94342 1.91679 1.90606 1.92718 1.90725 1.86118 1.94717 1.90480 1.91431 1.90537 1.92710 1.86303 1.94063 1.92392 1.90613 1.92023 1.90695 1.86429 1.87668 1.90186 1.88889 1.94204 1.92268 1.93000 1.92771 1.94220 1.82912 1.91493 1.92256 1.92599 -1.91801 0.21677 2.51003 -2.22749 1.94876 -0.15087 -0.72915 -2.90808 1.09202 2.98452 -0.67115 1.00907 -2.64659 -1.11585 1.51167 1.13678 -0.99456 -3.07623 1.35621 -2.76267 -0.71966 -1.26724 0.89707 2.94008 3.12270 1.01865 -1.01736 0.97895 -1.12510 3.12208 -1.10129 3.07785 1.04184 3.12612 0.98095 -1.05930 -0.97285 -3.11801 1.12492 1.10451 -1.04065 -3.08091 -0.97412 -3.11429 1.13368 1.11955 -1.02061 -3.05583 -3.10351 1.03951 -0.99571 0.96359 -1.14341 3.10446 3.09551 0.98851 -1.04680 -1.13053 3.04565 1.01034 0.96269 3.09708 -1.14299 3.09688 -1.05192 0.99119 -1.14440 0.98998 3.03310 -0.95692 -3.09343 1.14829 1.14976 -0.98676 -3.02823 -3.09045 1.05622 -0.98525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.004430 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.768589e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 2 12 3 4 5 13 6 25 7 8 14 9 15 16 10 17 18 11 19 20 11 21 22 23 24 26 27 28 29 30 31 2.3078 1.896 1.7407 1.5973 1.7317 1.4767 1.4894 1.0255 1.5513 1.5462 1.1093 1.5479 1.1102 1.1064 1.5485 1.1062 1.1112 1.5474 1.1066 1.1098 1.5476 1.1096 1.1069 1.107 1.1098 1.0995 1.0987 1.1047 1.1057 1.1062 1.1005 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 2 6 5 5 5 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 1 26 26 27 3 3 3 29 29 30 1 2 2 2 2 2 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 3 4 5 4 5 5 13 6 25 25 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 96.424 110.3884 113.2452 98.9482 108.8351 101.8774 122.5909 118.3942 122.3166 115.1652 116.0407 113.0209 108.9615 106.6787 111.0857 108.3174 108.5948 110.9339 108.6232 109.5587 109.6194 110.9188 107.0822 111.1133 109.5903 108.7988 110.9002 109.1472 107.1856 111.3462 109.8273 109.2093 110.42 109.2765 106.6386 111.5606 109.1371 109.6844 109.1689 110.4159 106.7448 111.1874 110.2345 109.2121 110.0235 109.2583 106.8168 107.524 108.9562 108.229 111.275 110.171 110.5781 110.4479 111.289 104.8109 109.717 110.148 110.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 12 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 25 25 25 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 2 2 2 12 12 12 3 3 3 5 5 5 5 5 5 13 13 13 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 4 5 26 27 28 13 13 13 6 25 6 25 6 25 29 30 31 7 8 14 7 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 -109.9086 12.4011 143.7834 -127.5702 111.7142 -8.5771 -41.8326 -166.6976 62.511 171.0424 -38.3652 57.8695 -151.5381 -63.8678 86.7246 65.276 -56.8454 -176.115 77.7553 -158.2366 -41.1771 -72.5994 51.4086 168.4681 178.9257 58.3766 -58.2822 56.0909 -64.4582 178.8829 -63.0951 176.3558 59.697 179.1118 56.2011 -60.6993 -55.7427 -178.6534 64.4462 63.277 -59.6337 -176.5342 -55.8168 -178.4402 64.9475 64.1402 -58.4832 -175.0955 -177.8186 59.558 -57.0542 55.2169 -65.5017 177.8809 177.3702 56.6515 -59.9659 -64.7652 174.5161 57.8988 55.1684 177.4625 -65.4739 177.4503 -60.2556 56.8079 -65.5565 56.7376 173.8012 -54.8388 -177.255 65.7763 65.8613 -56.5549 -173.5235 -177.083 60.5008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.1298609999999 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:10.1,12.4/rA:31SP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s6;s7;s8;s9s10;s1;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111590 0.000000 3.062087 1.629394 0.000000 2.953351 1.510082 2.571128 0.000000 3.048669 1.658194 2.645791 2.673056 0.000000 4.451376 2.687173 3.210507 3.280478 1.461560 0.000000 5.161267 3.439516 4.293245 3.404705 2.451060 1.532726 0.000000 5.404076 3.937688 4.243029 4.764940 2.451102 1.532640 2.528235 0.000000 6.636808 4.794693 5.348890 4.679103 3.808798 2.527787 1.527862 2.952635 0.000000 6.826835 5.162962 5.308230 5.743644 3.808606 2.527502 2.952703 1.527658 2.525162 0.000000 7.309212 5.589254 6.019445 5.813164 4.287033 2.954805 2.526493 2.526190 1.526045 1.526056 0.000000 1.803910 3.116898 3.578291 3.404090 4.530905 5.780946 6.401729 6.901056 7.817336 8.230385 8.675608 0.000000 3.468833 2.650292 1.417037 3.894427 3.185843 3.781965 5.138129 4.357555 6.122162 5.483825 6.488021 4.105821 0.000000 4.722507 2.733862 2.728037 3.236621 2.097272 1.097378 2.155224 2.139562 2.786110 2.773595 3.331125 5.798651 3.368044 0.000000 5.213330 3.843872 4.957783 3.861996 2.677786 2.172791 1.098117 2.824970 2.150479 3.375201 2.814472 6.600040 5.725331 3.069177 0.000000 4.934685 3.177114 4.116054 2.685920 2.729598 2.175651 1.095809 3.482616 2.148227 3.940621 3.464098 5.934380 5.202108 2.483065 1.761216 0.000000 5.350469 4.037047 4.016392 5.111140 2.720814 2.170161 3.479836 1.097002 3.941558 2.154615 3.468520 6.813975 3.783962 2.454427 3.829604 4.317976 0.000000 5.465797 4.319106 4.910187 5.164898 2.675952 2.171685 2.824438 1.098099 3.375391 2.151958 2.815491 7.111377 4.990853 3.056773 2.678989 3.831155 1.762426 0.000000 7.263326 5.505231 6.212516 5.158779 4.601536 3.473999 2.158935 3.938187 1.095896 3.469503 2.157306 8.395837 7.088263 3.790509 2.443973 2.484854 4.973058 4.180268 0.000000 6.882410 4.878771 5.145058 4.677987 4.158431 2.817498 2.156793 3.378261 1.096947 2.820517 2.155607 7.885463 5.960911 2.629760 3.054244 2.445249 4.188392 4.061636 1.762070 0.000000 7.076244 5.261428 5.100007 5.799065 4.158007 2.816975 3.377918 2.156787 2.820350 1.096969 2.155596 8.318354 5.261678 2.615424 4.061150 4.187306 2.450919 3.055453 3.818195 2.673701 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74102 1.22739 0.97686 1.00916 1.07182 0.83404 1.79015 1.81057 1.79736 0.21131 0.20896 0.21118 0.60570 0.85551 0.68347 0.33163 0.94117 0.65483 0.74221 1.22736 0.95305 1.02745 1.01271 0.37415 1.83196 1.83328 1.83080 0.16413 0.16440 0.16503 0.60042 0.59926 0.57639 0.38901 0.24501 0.33244 1.13224 0.85954 0.92521 0.93332 1.30901 0.99642 1.17294 0.51227 0.18875 0.43089 1.13255 0.85917 0.95284 0.99301 1.19676 1.03230 1.15497 0.47435 0.36292 0.42683 1.15914 0.83113 0.80370 0.83931 0.93850 1.20437 0.99093 0.16452 0.52855 0.25246 1.17434 0.81410 0.73296 0.54395 0.78201 0.90920 0.90918 -0.05001 0.03563 0.17089 1.17425 0.81417 0.72423 0.61332 0.89292 0.87793 0.91349 0.10491 0.12679 0.18961 1.17427 0.81415 0.72535 0.60642 0.87631 0.90345 0.89656 0.07403 0.18101 0.16984 1.17425 0.81424 0.72396 0.60973 0.86818 0.90958 0.90244 0.07358 0.15531 0.17593 1.17425 0.81424 0.72439 0.60566 0.87589 0.89014 0.91361 0.09988 0.11598 0.19185 1.17425 0.81427 0.72451 0.60512 0.90083 0.86687 0.91168 0.14502 0.06561 0.18682 1.17418 0.81438 0.72588 0.81620 0.84515 0.97418 0.92130 0.14138 0.24823 0.17827 1.17427 0.81438 0.74836 0.65623 0.98095 0.72636 0.96326 0.18837 0.05135 0.20054 0.52035 0.22755 0.51794 0.30002 0.51422 0.21570 0.51842 0.26916 0.51763 0.29071 0.51911 0.27281 0.51825 0.27622 0.51858 0.28030 0.51963 0.27296 0.51984 0.27311 0.51863 0.28692 0.49088 0.18061 0.50614 0.22354 0.50968 0.21887 0.50649 0.19148 0.51713 0.25178 0.51631 0.24525 0.51573 0.24145 0.9209 3.1373 -1.5636 3.6243 -81.5336 -96.0587 -100.0089 -5.4082 0.0548 5.6263 11.0002 -3.5250 -7.4752 -5.4082 0.0548 5.6263 21.3810 30.9910 22.3422 34.3608 1.4578 11.6927 52.5938 3.4465 9.5284 -7.6317 -3757.5111 -760.8896 -446.9993 25.9588 -71.7850 -70.4783 13.6327 -92.6187 1.4383 -821.2242 -813.0097 -206.0164 12.8472 -35.5352 -13.2711 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 0 205.1298609999999 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:9.1;2.1/rA:31S1POO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s8;s9s10;s1;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307832 0.000000 3.339954 1.740719 0.000000 3.284368 1.597280 2.716008 0.000000 3.093211 1.731665 2.696216 2.920558 0.000000 4.559006 2.823929 3.245814 3.658344 1.489399 0.000000 5.414127 3.524915 4.223498 3.712208 2.536105 1.551269 0.000000 5.371353 4.094776 4.395986 5.126468 2.470976 1.546224 2.554038 0.000000 6.883653 4.911254 5.260778 5.054533 3.892442 2.553128 1.547940 2.987175 0.000000 6.852156 5.338287 5.406292 6.171052 3.851921 2.552158 2.985719 1.548480 2.553588 0.000000 7.454020 5.742498 6.041409 6.205571 4.369741 2.989105 2.556272 2.560126 1.547444 1.547621 0.000000 1.896040 3.146459 4.252108 3.198015 4.410996 5.786773 6.272378 6.856317 7.780646 8.260583 8.613362 0.000000 3.566833 2.766896 1.476748 4.068044 3.219241 3.781059 5.089149 4.482808 6.020884 5.524579 6.487160 4.869649 0.000000 4.846621 2.898614 2.705474 3.715560 2.096949 1.109288 2.172231 2.171450 2.799704 2.804746 3.365979 6.032312 3.235567 0.000000 5.448249 3.898825 4.930633 4.054056 2.768573 2.176914 1.110205 2.818013 2.186948 3.386156 2.833069 6.267431 5.750319 3.083775 0.000000 5.252197 3.190603 3.934322 2.941565 2.780983 2.186248 1.106390 3.509419 2.200724 3.992535 3.521859 5.809880 5.060622 2.498431 1.782772 0.000000 5.181972 4.194928 4.246358 5.472446 2.683700 2.182104 3.510556 1.106232 3.991824 2.200845 3.524326 6.845233 3.970155 2.498101 3.820815 4.344530 0.000000 5.406936 4.437388 5.085796 5.414802 2.710014 2.175540 2.819823 1.111218 3.391291 2.182054 2.836209 6.870217 5.207639 3.085226 2.628239 3.821196 1.784648 0.000000 7.577956 5.601208 6.088238 5.471005 4.711451 3.512320 2.186920 3.992238 1.106575 3.515971 2.194077 8.286543 6.978688 3.808005 2.512159 2.536940 5.039573 4.217698 0.000000 7.125440 4.996412 4.992665 5.121169 4.209449 2.828323 2.181346 3.399632 1.109813 2.836407 2.181782 8.003566 5.749833 2.619523 3.098555 2.513116 4.226744 4.074476 1.777494 0.000000 7.099282 5.440512 5.158418 6.275991 4.175623 2.832395 3.404601 2.180718 2.837329 1.109592 2.180376 8.496871 5.209043 2.630754 4.075034 4.235759 2.509479 3.094353 3.846800 2.669341 0.000000 7.525458 6.230568 6.301423 7.163084 4.651072 3.509072 3.987651 2.185827 3.516101 1.106939 2.194454 9.041792 6.237511 3.814092 4.206958 5.037445 2.537683 2.500072 4.361554 3.848466 1.778833 0.000000 8.511878 6.728325 6.878033 7.131854 5.419389 3.989859 3.516923 3.518076 2.192056 2.189509 1.107042 9.659157 7.294961 4.183043 3.845881 4.366258 4.364737 3.846214 2.539940 2.501523 2.495486 2.538607 0.000000 7.565317 6.060209 6.624531 6.499559 4.580627 3.409702 2.837899 2.845600 2.180966 2.181721 1.109840 8.703184 7.080012 4.059659 2.663302 3.848661 3.856732 2.670803 2.503603 3.093993 3.093176 2.502449 1.779946 0.000000 3.020726 2.358088 3.594986 3.420408 1.025499 2.147329 2.929842 2.696282 4.321948 4.166534 4.627495 4.371340 3.991933 2.999203 2.758771 3.288724 2.934105 2.504377 5.048023 4.846090 4.706464 4.815353 5.723820 4.595250 0.000000 2.461582 3.932923 5.224899 3.921824 4.941410 6.344433 6.726119 7.317122 8.266439 8.754907 9.042930 1.099528 5.805249 6.742921 6.543878 6.315205 7.353131 7.168837 8.704582 8.612791 9.108572 9.481263 10.115912 9.002725 4.683783 0.000000 2.481036 3.795845 4.526000 3.870742 5.196541 6.551089 7.135680 7.623813 8.605562 9.017285 9.454808 1.098703 5.004005 6.656956 7.229854 6.638280 7.509256 7.727844 9.150887 8.727153 9.156998 9.801568 10.478500 9.619739 5.261712 1.814603 0.000000 2.474998 2.801907 3.977192 2.347524 4.221931 5.445841 5.719108 6.685199 7.191887 7.983725 8.177497 1.104661 4.901727 5.646919 5.772559 5.104870 6.819027 6.758882 7.608982 7.377305 8.189672 8.852497 9.187890 8.307906 4.314279 1.807453 1.811245 0.000000 3.099253 3.054773 2.131734 4.355767 3.724793 4.585662 5.882281 5.245611 6.947781 6.423712 7.403631 4.380230 1.105716 4.203391 6.419042 5.814205 4.667838 5.826060 7.879550 6.758198 6.198666 7.078126 8.264750 7.905648 4.310944 5.301861 4.351613 4.627281 0.000000 3.750640 3.000678 2.142562 4.473414 2.815706 3.249127 4.719899 3.625461 5.585283 4.703246 5.815043 5.327983 1.106168 2.838740 5.314108 4.930643 2.965802 4.343142 6.610322 5.416240 4.461435 5.309040 6.633039 6.361773 3.504094 6.141864 5.616870 5.413488 1.808731 0.000000 4.608127 3.662538 2.054916 4.764614 4.131431 4.415407 5.670087 5.073069 6.396462 5.881636 6.867781 5.765266 1.100473 3.645217 6.459688 5.610646 4.537382 5.929135 7.361327 5.944707 5.366004 6.587695 7.554315 7.587465 4.979658 6.755129 5.783733 5.730194 1.808839 1.811337 0.000000 1.1453566 0.2987833 0.2842175 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35836 LenC2= 6797 LenP2D= 21326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.91D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.73482932932 -1258.30754648086 0.427282848462 -1258.98626160397 -0.678715123113 -1259.22202628439 -0.235764680422 -1259.25969492977 -0.037668645376 -1259.26750138087 -0.007806451097 -1259.26831862320 -0.000817242335 -1259.26844610068 -0.000127477475 -1259.26847944791 -0.000033347234 -1259.26848855211 -0.000009104197 -1259.26853263758 -0.000044085473 -1259.26853281491 -0.000000177325 -1259.26853273499 0.000000079911 -1259.26853304942 -0.000000314429 -1259.26853306611 -0.000000016692 -1259.26853306645 -0.000000000337 -1259.26853306656 -0.000000000112 -1259.26853306657 -0.000000000008 -1259.26853307 18 1.255971782241e+03 -5.241458481291e+03 1.590794271001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.62324654e-01 1.23429109e+00 -6.15175210e-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 16 15 8 8 7 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 -0.012694636 0.019803139 -0.069913644 -0.005950410 -0.010563601 -0.011391489 0.002780040 0.018897465 0.040675140 0.001265336 -0.074707643 0.052456754 0.014979224 0.016927231 -0.030096135 0.013201979 0.002132473 -0.001089403 0.003626687 -0.005525492 0.008817131 0.000606273 0.004732519 0.000994645 0.002976950 -0.001987777 -0.000373911 0.003000122 0.001688813 -0.000867342 0.004808388 -0.000169573 0.001948061 -0.011140355 -0.007814183 0.025498855 -0.002803161 0.025745613 -0.002908487 -0.002809530 0.001123156 0.006930337 -0.000394950 -0.000598513 -0.008958071 -0.007339504 -0.002133861 0.001670671 -0.005288994 0.004622651 -0.000905815 -0.001062363 -0.003499204 -0.006998132 0.002343906 -0.006773226 0.001377771 -0.000794836 0.001624058 0.007676371 -0.000355914 0.003140124 0.007457944 0.003977294 0.005699847 -0.002860747 0.007333131 0.000062026 0.002479591 0.001729457 -0.002646798 -0.007545463 -0.005856753 0.001597474 -0.007752790 -0.000396575 0.001386134 -0.007346254 -0.003368438 0.002885764 0.005032263 -0.000512001 -0.004661800 0.003727794 -0.007407618 0.003717143 -0.005683389 0.004735141 0.004234871 -0.008023561 0.000812111 0.001061173 0.005971305 0.074707643 0.014859163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.31532848212 -1259.31534211809 -0.000013635963 -1259.31534095494 0.000001163151 -1259.31534222843 -0.000001273492 -1259.31534224715 -0.000000018726 -1259.31534225058 -0.000000003422 -1259.31534225136 -0.000000000788 -1259.31534225134 0.000000000020 -1259.31534225132 0.000000000026 -1259.31534225 9 1.254475255908e+03 -5.167706434683e+03 1.554974759897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74111 1.22726 0.97865 1.00848 1.07853 0.88527 1.79298 1.80069 1.79970 0.21215 0.21115 0.21180 0.62106 0.71945 0.69766 0.52713 0.73047 0.79026 0.74229 1.22725 0.95493 1.02676 1.01026 0.45702 1.82985 1.83046 1.82841 0.16577 0.16499 0.16599 0.55419 0.56554 0.53631 0.37133 0.22930 0.33889 1.13248 0.85935 0.94277 0.95126 1.30660 0.95717 1.12222 0.52802 0.23620 0.44008 1.13274 0.85904 0.96755 1.00908 1.17302 0.99409 1.13521 0.48646 0.37771 0.45080 1.15929 0.83110 0.80707 0.85499 0.91863 1.20153 0.94974 0.20311 0.56841 0.26809 1.17441 0.81412 0.73290 0.54707 0.75446 0.90347 0.91000 -0.05263 0.03751 0.14517 1.17431 0.81420 0.72417 0.62839 0.87902 0.86517 0.91323 0.10054 0.11259 0.18934 1.17431 0.81418 0.72343 0.63095 0.86670 0.90680 0.88133 0.08310 0.19035 0.15511 1.17430 0.81427 0.72293 0.62669 0.85535 0.90962 0.88968 0.06958 0.17079 0.15947 1.17430 0.81426 0.72324 0.62503 0.86206 0.88021 0.91053 0.09594 0.11779 0.18749 1.17430 0.81429 0.72318 0.62493 0.89566 0.86043 0.89677 0.14950 0.08348 0.16590 1.17428 0.81439 0.72395 0.83272 0.87795 0.85874 0.95152 0.18436 0.18676 0.22916 1.17438 0.81438 0.74942 0.67124 0.97428 0.68933 0.96124 0.19816 0.05367 0.19990 0.51491 0.25630 0.51207 0.30732 0.51188 0.24710 0.51372 0.26975 0.51234 0.30460 0.51435 0.27994 0.51281 0.29009 0.51309 0.29050 0.51467 0.28252 0.51483 0.28188 0.51315 0.29630 0.48689 0.17958 0.50708 0.22842 0.50815 0.22357 0.49628 0.18663 0.50974 0.25084 0.51098 0.25736 0.51167 0.24600 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 S P O O N 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 -0.033791 1.000462 -0.476140 -0.585695 -0.761961 0.033507 -0.400957 -0.426259 -0.392669 -0.390873 -0.388441 -0.833828 -0.485999 0.228788 0.180607 0.241020 0.216525 0.183059 0.205707 0.197099 0.196414 0.202812 0.203284 0.190546 0.333525 0.264500 0.268274 0.317085 0.239414 0.231654 0.242330 0.00000 7.81747624e-01 8.72870702e-01 -9.10050552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9870 2.2186 -2.3131 3.7711 -88.1150 -94.2888 -99.8632 -1.7106 3.4551 6.8160 5.9740 -0.1998 -5.7742 -1.7106 3.4551 6.8160 75.0928 2.0289 -4.3754 38.6497 -18.6973 -5.1400 54.4733 -5.7804 4.5900 -15.9829 -3996.7705 -799.7321 -573.9647 110.6704 -17.0013 -18.2810 31.8509 -37.9669 10.5989 -848.2284 -836.0590 -224.2184 42.5004 -16.1144 10.8690 0 -1259.3153423 4.274E-9 2.864E-5 4.4415023,-0.148563,-4.2929394,-1.2717839,2.5687939,5.0675356 C01 [X(C8H18N1O2P1S1)] 0.7817476 0.8728707 -0.9100506 @ -0.000052473 -0.000048219 0.000014021 -0.000014556 -0.000107867 0.000094842 0.000046499 -0.000042008 0.000007612 -0.000031947 0.000059345 -0.000048600 -0.000034943 0.000114302 -0.000039227 0.000044983 -0.000034274 0.000024036 0.000004682 0.000014614 0.000004430 0.000004366 0.000007548 -0.000007614 0.000002512 0.000007911 -0.000007333 -0.000007584 -0.000004222 0.000000627 -0.000003006 0.000000971 -0.000005425 0.000041441 0.000082473 -0.000015774 -0.000014290 0.000069893 -0.000008263 -0.000006452 0.000003165 -0.000004015 -0.000004790 -0.000002720 -0.000006675 -0.000000548 -0.000006103 0.000000255 -0.000005399 0.000002843 0.000001790 -0.000006159 0.000000466 -0.000004784 0.000001473 -0.000004450 -0.000005802 0.000002607 -0.000001337 0.000000444 0.000001743 0.000004243 -0.000001853 0.000000127 0.000003697 -0.000008080 0.000003977 0.000003571 -0.000000429 0.000002860 0.000000300 -0.000005644 0.000029853 -0.000044178 -0.000006694 -0.000004112 -0.000019057 0.000007728 -0.000009435 -0.000006630 0.000005259 0.000010865 -0.000021115 0.000005184 -0.000000111 -0.000007315 -0.000000575 -0.000001922 -0.000011410 0.000000251 -0.000000258 -0.000014436 0.000010309 205.1298609999999 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:9.1;2.1/rA:31S1POO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s8;s9s10;s1;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000135491 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H18NO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.1298609999999 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:9.1;2.1/rA:31S1POO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s8;s9s10;s1;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18184.inp" -scrdir="/scratch/" chk=000135491-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 000135491 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 31 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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 (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| 0.000224 0.000057 0.068957 0.030845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.9410615309 182 408 182 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.1298609999999 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:9.1;2.1/rA:31S1POO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s8;s9s10;s1;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307832 0.000000 3.339954 1.740719 0.000000 3.284368 1.597280 2.716007 0.000000 3.093212 1.731666 2.696216 2.920558 0.000000 4.559007 2.823929 3.245815 3.658345 1.489399 0.000000 5.414128 3.524915 4.223499 3.712208 2.536105 1.551269 0.000000 5.371353 4.094776 4.395986 5.126468 2.470976 1.546223 2.554038 0.000000 6.883654 4.911253 5.260779 5.054534 3.892442 2.553128 1.547940 2.987174 0.000000 6.852157 5.338287 5.406293 6.171052 3.851920 2.552158 2.985719 1.548480 2.553587 0.000000 7.454020 5.742497 6.041409 6.205571 4.369740 2.989104 2.556272 2.560126 1.547443 1.547621 0.000000 1.896039 3.146460 4.252107 3.198015 4.410996 5.786773 6.272379 6.856318 7.780646 8.260583 8.613362 0.000000 3.566833 2.766897 1.476748 4.068044 3.219241 3.781059 5.089150 4.482808 6.020884 5.524580 6.487160 4.869649 0.000000 4.846621 2.898613 2.705474 3.715560 2.096948 1.109289 2.172231 2.171450 2.799704 2.804746 3.365979 6.032311 3.235567 0.000000 5.448249 3.898825 4.930632 4.054057 2.768573 2.176913 1.110205 2.818012 2.186948 3.386155 2.833069 6.267432 5.750319 3.083775 0.000000 5.252197 3.190602 3.934322 2.941565 2.780983 2.186248 1.106391 3.509419 2.200724 3.992535 3.521860 5.809880 5.060622 2.498431 1.782772 0.000000 5.181972 4.194928 4.246357 5.472446 2.683699 2.182104 3.510556 1.106233 3.991824 2.200846 3.524326 6.845233 3.970154 2.498101 3.820815 4.344530 0.000000 5.406937 4.437388 5.085795 5.414802 2.710013 2.175539 2.819824 1.111218 3.391291 2.182054 2.836209 6.870217 5.207639 3.085226 2.628239 3.821196 1.784648 0.000000 7.577956 5.601208 6.088238 5.471005 4.711451 3.512320 2.186919 3.992237 1.106575 3.515971 2.194077 8.286543 6.978688 3.808005 2.512159 2.536940 5.039573 4.217699 0.000000 7.125441 4.996412 4.992665 5.121170 4.209450 2.828324 2.181346 3.399632 1.109813 2.836408 2.181783 8.003567 5.749834 2.619523 3.098555 2.513117 4.226744 4.074477 1.777494 0.000000 7.099282 5.440511 5.158418 6.275991 4.175622 2.832394 3.404601 2.180717 2.837328 1.109592 2.180376 8.496871 5.209043 2.630754 4.075033 4.235758 2.509479 3.094353 3.846800 2.669341 0.000000 7.525458 6.230568 6.301424 7.163085 4.651072 3.509073 3.987652 2.185827 3.516102 1.106939 2.194454 9.041793 6.237512 3.814093 4.206958 5.037446 2.537684 2.500072 4.361555 3.848467 1.778834 0.000000 8.511878 6.728324 6.878032 7.131854 5.419388 3.989859 3.516922 3.518075 2.192056 2.189508 1.107042 9.659157 7.294960 4.183043 3.845880 4.366259 4.364736 3.846213 2.539940 2.501523 2.495486 2.538607 0.000000 7.565317 6.060209 6.624532 6.499560 4.580626 3.409702 2.837899 2.845599 2.180967 2.181720 1.109840 8.703185 7.080012 4.059659 2.663302 3.848662 3.856733 2.670803 2.503603 3.093994 3.093175 2.502449 1.779946 0.000000 3.020727 2.358088 3.594986 3.420408 1.025499 2.147330 2.929843 2.696283 4.321949 4.166534 4.627495 4.371340 3.991934 2.999204 2.758771 3.288724 2.934105 2.504377 5.048024 4.846091 4.706463 4.815354 5.723820 4.595251 0.000000 2.461582 3.932924 5.224899 3.921823 4.941411 6.344433 6.726120 7.317122 8.266439 8.754907 9.042930 1.099529 5.805250 6.742921 6.543878 6.315205 7.353131 7.168837 8.704582 8.612791 9.108572 9.481264 10.115912 9.002725 4.683783 0.000000 2.481036 3.795846 4.526000 3.870742 5.196542 6.551089 7.135680 7.623813 8.605563 9.017286 9.454808 1.098703 5.004005 6.656956 7.229854 6.638280 7.509256 7.727844 9.150888 8.727154 9.156998 9.801569 10.478500 9.619740 5.261712 1.814604 0.000000 2.474998 2.801907 3.977191 2.347524 4.221932 5.445841 5.719109 6.685199 7.191887 7.983726 8.177497 1.104661 4.901727 5.646918 5.772559 5.104870 6.819027 6.758883 7.608982 7.377305 8.189672 8.852498 9.187890 8.307906 4.314279 1.807453 1.811246 0.000000 3.099253 3.054774 2.131734 4.355767 3.724794 4.585663 5.882282 5.245612 6.947782 6.423713 7.403632 4.380230 1.105716 4.203391 6.419042 5.814205 4.667838 5.826060 7.879551 6.758199 6.198666 7.078127 8.264751 7.905649 4.310944 5.301862 4.351613 4.627281 0.000000 3.750640 3.000678 2.142561 4.473414 2.815706 3.249128 4.719900 3.625462 5.585283 4.703246 5.815043 5.327983 1.106168 2.838740 5.314108 4.930643 2.965802 4.343142 6.610322 5.416240 4.461434 5.309041 6.633038 6.361773 3.504094 6.141864 5.616869 5.413488 1.808731 0.000000 4.608127 3.662539 2.054917 4.764615 4.131431 4.415407 5.670087 5.073069 6.396462 5.881637 6.867782 5.765266 1.100472 3.645217 6.459688 5.610647 4.537382 5.929135 7.361327 5.944708 5.366004 6.587696 7.554315 7.587465 4.979658 6.755130 5.783733 5.730194 1.808839 1.811336 0.000000 C8H18NO2PS 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 0 205.1298609999999 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:9.1;2.1/rA:31S1POO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s8;s9s10;s1;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1453566 0.2987833 0.2842175 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= 7503 NPrTT= 35836 LenC2= 6797 LenP2D= 21326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.91D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1258.79208097703 -1258.20786690408 0.584214072947 -1258.85465616541 -0.646789261324 -1259.26221216733 -0.407556001922 -1259.29579790387 -0.033585736537 -1259.31247490458 -0.016677000715 -1259.31439782526 -0.001922920678 -1259.31482751027 -0.000429685009 -1259.31494657174 -0.000119061474 -1259.31496656057 -0.000019988823 -1259.31497190402 -0.000005343450 -1259.31531726276 -0.000345358744 -1259.31531769265 -0.000000429886 -1259.31531744050 0.000000252146 -1259.31531777980 -0.000000339301 -1259.31531782061 -0.000000040811 -1259.31531782132 -0.000000000703 -1259.31531782150 -0.000000000183 -1259.31531782153 -0.000000000035 -1259.31531782153 0.000000000003 -1259.31531782 20 1.254475262656e+03 -5.167706252705e+03 1.554974610697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.62D-15 1.04D-09 XBig12= 2.13D+02 6.60D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.62D-15 1.04D-09 XBig12= 8.12D+01 2.12D+00. 93 vectors produced by pass 2 Test12= 7.62D-15 1.04D-09 XBig12= 4.04D-01 1.07D-01. 93 vectors produced by pass 3 Test12= 7.62D-15 1.04D-09 XBig12= 1.09D-04 1.20D-03. 46 vectors produced by pass 4 Test12= 7.62D-15 1.04D-09 XBig12= 1.07D-08 1.03D-05. 6 vectors produced by pass 5 Test12= 7.62D-15 1.04D-09 XBig12= 8.83D-13 1.97D-07. 2 vectors produced by pass 6 Test12= 7.62D-15 1.04D-09 XBig12= 1.99D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.82D-15 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.945 9.561 129.367 10.918 -3.087 119.389 262.521 12.935 240.694 35.581 -28.963 250.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1409.500S 2017-07-10T02:24:22.000+02:00 -88.09492 -76.48636 -18.78917 -18.74282 -14.01751 -9.94854 -9.94463 -9.91927 -9.90227 -9.89858 -9.89405 -9.89345 -9.89151 -7.69505 -6.45713 -5.71798 -5.71415 -5.70437 -4.67387 -4.67304 -4.67250 -0.94705 -0.87877 -0.83364 -0.74822 -0.70911 -0.67373 -0.66741 -0.63702 -0.59187 -0.55453 -0.55342 -0.53278 -0.50319 -0.45212 -0.45138 -0.41643 -0.40870 -0.40400 -0.39641 -0.39298 -0.39025 -0.38202 -0.36879 -0.35433 -0.35037 -0.33840 -0.33535 -0.31094 -0.30877 -0.30436 -0.28660 -0.28316 -0.27879 -0.27077 -0.25223 -0.24065 -0.23683 -0.21498 -0.21156 -0.08086 -0.01139 -0.00477 0.02589 0.06871 0.07962 0.08333 0.08681 0.09800 0.10535 0.10861 0.11876 0.12637 0.13233 0.13905 0.14843 0.15745 0.16394 0.16711 0.17070 0.17371 0.18336 0.18525 0.18644 0.19193 0.20046 0.20650 0.21245 0.22051 0.22494 0.23614 0.25348 0.25602 0.25981 0.26870 0.28090 0.28591 0.29966 0.30320 0.31160 0.31902 0.32613 0.35479 0.36546 0.37535 0.39604 0.40922 0.42961 0.44426 0.45930 0.46746 0.47539 0.48315 0.48607 0.49632 0.51223 0.52558 0.58207 0.59713 0.61647 0.63457 0.66299 0.67942 0.69416 0.70501 0.71779 0.73542 0.74789 0.76800 0.82465 0.83307 0.85554 0.86861 0.88899 0.92104 0.94311 0.95460 0.96580 0.98024 0.99155 1.01221 1.03560 1.05282 1.08645 1.08964 1.09035 1.10556 1.10815 1.12601 1.14660 1.15763 1.17381 1.17818 1.18852 1.23485 1.26244 1.38672 1.42962 1.45846 1.53022 1.60997 4.64352 4.72279 4.76520 5.12740 5.13602 5.20121 6.25618 7.32350 22.45994 22.49873 22.53790 22.58519 22.59743 22.65655 22.66621 22.68341 31.48342 41.44846 41.50231 166.61748 191.54939 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 S P O O N 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 -0.033817 1.000867 -0.476259 -0.585676 -0.761992 0.033306 -0.400836 -0.426442 -0.392789 -0.390730 -0.388524 -0.833928 -0.486071 0.228842 0.180608 0.241026 0.216537 0.183124 0.205718 0.197140 0.196407 0.202806 0.203296 0.190581 0.333495 0.264501 0.268277 0.317100 0.239426 0.231649 0.242357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S P O O N C C C C C C C C -0.033817 1.000867 -0.476259 -0.585676 -0.428496 0.262148 0.020798 -0.026781 0.010069 0.008484 0.005352 0.015950 0.227361 0.00000 7.55262813e-01 8.17198007e-01 -9.81747210e-01 1.81944783e+02 9.56073908e+00 1.29367233e+02 1.09180357e+01 -3.08730331e+00 1.19388535e+02 0.0014 0.0014 0.0025 5.9586 8.3974 13.7224 27.2957 41.7871 61.0421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1141 41.6903 60.9690 73.1959 96.5358 112.8263 128.7161 148.8719 157.3865 172.5084 207.0424 218.2859 228.3148 268.2582 298.5452 319.2216 357.4324 395.2239 409.9878 428.5731 451.6349 488.6765 500.7277 536.5728 625.5198 639.9702 783.4023 788.5810 816.2425 853.0917 887.5157 892.7744 919.6578 967.6953 973.5490 977.7302 1009.6666 1028.6086 1044.8629 1054.2525 1075.3927 1083.4614 1112.0592 1114.3351 1125.9854 1140.6745 1192.0587 1230.2679 1252.8680 1255.3378 1289.5092 1308.7890 1329.4540 1335.8610 1340.5554 1341.9284 1351.8409 1356.0911 1394.5636 1420.8255 1452.1232 1457.2560 1460.7062 1464.5901 1466.1174 1466.6225 1472.5162 1474.4529 1479.9927 2957.3421 2966.9289 2969.0529 2971.2486 2971.6906 2973.5896 2990.9907 2993.6045 3031.4776 3033.1019 3040.0098 3040.6302 3049.9708 3070.4416 3116.0755 3120.6667 3152.7853 3513.1853 3.4280 3.6368 4.6805 3.4522 2.1179 1.3575 3.9922 3.9722 1.1388 3.5427 4.0454 3.1869 2.2193 5.7180 5.8381 2.1528 3.8124 4.0874 3.5097 3.3293 2.1762 2.1018 2.8451 1.9591 7.5271 7.8073 1.4484 2.3146 3.6402 2.4677 1.6577 1.4771 1.8913 6.9844 2.3166 1.3290 1.2431 8.3689 1.6620 1.2238 1.3502 4.5737 2.5379 1.2542 1.3058 2.2097 1.5105 1.3061 1.2456 1.2849 1.2177 1.2910 1.4183 1.3748 1.4797 1.4558 1.3699 1.1350 1.2651 1.1209 1.0508 1.0486 1.0873 1.0884 1.0560 1.0896 1.0775 1.0575 1.0948 1.0656 1.0658 1.0648 1.0623 1.0611 1.0304 1.0809 1.0329 1.0964 1.0964 1.0991 1.1006 1.1029 1.1043 1.0984 1.1021 1.1069 1.0756 0.0015 0.0037 0.0103 0.0109 0.0116 0.0102 0.0390 0.0519 0.0166 0.0621 0.1022 0.0895 0.0682 0.2424 0.3066 0.1293 0.2870 0.3762 0.3476 0.3603 0.2615 0.2957 0.4203 0.3323 1.7352 1.8839 0.5237 0.8480 1.4289 1.0581 0.7693 0.6937 0.9424 3.8535 1.2936 0.7485 0.7466 5.2170 1.0690 0.8014 0.9200 3.1633 1.8492 0.9176 0.9754 1.6940 1.2647 1.1647 1.1520 1.1930 1.1930 1.3029 1.4770 1.4455 1.5667 1.5446 1.4750 1.2298 1.4496 1.3332 1.3056 1.3120 1.3669 1.3755 1.3374 1.3809 1.3766 1.3545 1.4129 5.4909 5.5274 5.5304 5.5254 5.5209 5.3681 5.6970 5.4536 5.9363 5.9428 5.9849 5.9954 6.0445 6.1341 6.2840 6.3234 6.4823 7.8216 0.7887 0.0930 1.8939 2.7022 2.3685 0.2852 2.1698 5.4403 0.4298 9.0700 7.0642 2.2938 1.9315 10.8591 4.2832 0.7575 14.8989 28.1327 13.4796 11.0022 0.9104 47.9909 118.3904 9.8442 92.8966 4.3420 0.3130 4.9405 64.1196 45.7552 11.5304 11.5223 0.4554 81.3312 33.5022 21.3106 20.6383 77.2113 1.1858 3.3186 1.3406 156.9037 0.4048 0.7234 0.5599 16.4491 4.7411 12.9086 5.9200 1.9526 20.0754 0.7227 2.3361 1.5216 2.2353 1.4412 0.9625 3.7980 42.5162 6.0654 8.8753 12.3241 3.7743 11.4655 13.6763 4.1351 12.1234 23.3688 4.6219 22.6804 16.6370 33.9321 20.8560 37.7143 45.9340 25.4482 33.2116 67.5603 77.1581 1.6761 13.4446 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