Gaussian 09 GINC-KIMIK2031 CBGUSER 000289054 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.5996999999998 0 1 AuxInfo=1/0/N:11,14,15,16,17,13,10,19,18,9,12,8,1,7,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:31ClO1O1O1NNNCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s10;s14;s15;s4s7s13;s1s16s17;s5;s11;s11;s11;s13;s13;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18541.inp" -scrdir="/scratch/" chk=000289054.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289054 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 19 9 12 18 8 12 20 9 12 13 18 30 31 9 10 11 14 15 21 22 23 18 24 25 16 26 17 27 19 28 19 29 1.7248 1.1994 1.2064 1.2184 1.5007 1.4075 1.0132 1.4299 1.451 1.4663 1.3905 1.0105 1.0027 1.5717 1.5171 1.5241 1.4062 1.4025 1.1001 1.1004 1.0974 1.5348 1.1191 1.1184 1.3957 1.1012 1.3977 1.0906 1.3968 1.0914 1.396 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 9 9 12 18 18 30 5 5 5 9 9 10 2 2 6 8 8 14 8 8 8 21 21 22 3 3 5 6 6 6 18 18 24 10 10 16 10 10 17 14 14 19 15 15 19 4 4 7 1 1 16 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 20 20 12 13 13 30 31 31 9 10 11 10 11 11 6 8 8 14 15 15 21 22 23 22 23 23 5 6 6 18 24 25 24 25 25 16 26 26 17 27 27 19 28 28 19 29 29 7 13 13 16 17 17 112.6743 120.5572 122.1489 112.5349 123.9424 121.6264 119.43 124.0788 116.3042 102.329 109.9883 109.9172 110.5921 107.9209 115.2923 124.6632 129.4292 105.824 119.4309 121.0151 119.539 111.6453 110.9363 112.1191 107.3751 106.4071 108.1089 128.1088 125.6309 106.1109 110.4793 108.9115 108.9068 109.8551 110.7345 107.8919 120.5018 120.9653 118.5328 120.5497 120.6565 118.7938 118.7861 120.3589 120.8549 118.7532 120.6021 120.6446 120.2336 124.5099 115.2487 119.1174 119.0134 121.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 12 12 12 20 20 20 8 8 20 20 12 12 13 13 9 9 13 13 9 9 9 12 12 12 30 30 31 31 5 5 10 10 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 15 15 8 8 14 14 6 6 24 24 25 25 10 10 26 26 10 10 27 27 14 14 28 28 15 15 29 29 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 12 12 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 10 11 9 10 11 3 6 3 6 2 8 2 8 3 5 3 5 18 24 25 18 24 25 4 13 4 13 2 6 2 6 2 6 14 15 14 15 14 15 21 22 23 21 22 23 21 22 23 16 26 16 26 17 27 17 27 4 7 4 7 4 7 19 28 19 28 19 29 19 29 1 17 1 17 1 16 1 16 -6.4091 111.1454 -120.878 -162.8081 -45.2536 82.723 -176.6127 7.6772 -20.6418 163.6481 178.8394 1.8976 -16.6662 166.392 178.2826 -5.8702 13.38 -170.7727 -80.9902 39.7533 157.1802 82.1525 -157.1039 -39.677 -1.8771 179.0977 -176.7178 4.2571 -174.2089 2.5343 68.6684 -114.5884 -58.2855 118.4577 -72.8823 105.6994 39.4131 -142.0052 162.1713 -19.247 55.1507 174.8745 -64.1456 -55.6959 64.0279 -174.9922 -179.866 -60.1421 60.8377 179.0012 -1.112 0.3983 -179.7149 -178.9375 1.1397 -0.3573 179.7199 6.8669 -174.1552 -113.3122 65.6657 127.6124 -53.4097 -0.1875 179.7024 179.923 -0.1872 0.1071 -179.7838 -179.9686 0.1405 -179.9686 -0.0682 0.1421 -179.9575 -179.9911 0.1085 -0.1002 179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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= 10153 NPrTT= 51794 LenC2= 9014 LenP2D= 29547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.75D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00282 0.00437 0.00600 0.00665 0.01018 0.01216 0.01559 0.01720 0.01768 0.01823 0.02044 0.02088 0.02112 0.02130 0.02133 0.02136 0.02139 0.02603 0.03151 0.03715 0.04360 0.04960 0.05454 0.05610 0.05780 0.06595 0.07890 0.09338 0.09579 0.13063 0.13222 0.15279 0.15907 0.15927 0.15991 0.15999 0.16000 0.16013 0.16019 0.16066 0.16138 0.19023 0.21530 0.21994 0.23378 0.24222 0.24255 0.24384 0.24858 0.24977 0.25002 0.25212 0.25613 0.26105 0.28731 0.29412 0.30035 0.30493 0.31713 0.31729 0.31966 0.33414 0.33642 0.33702 0.34018 0.34643 0.34667 0.34819 0.34932 0.36554 0.39345 0.41642 0.41842 0.42201 0.45093 0.45440 0.45558 0.46027 0.46260 0.46440 0.47085 0.47521 0.51845 0.84153 0.98489 1.03362 RFO step: Lambda=-6.82174282D-08. 1 2 3 0.00157536 0.00000183 0.00000000 0.00000086 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D79 3.44823 2.36647 2.36979 2.38509 2.81004 2.61107 1.92407 2.64459 2.72053 2.73848 2.60595 1.92730 1.92539 2.95539 2.91819 2.92080 2.68618 2.67306 2.08440 2.08463 2.08642 2.93617 2.08787 2.08776 2.66345 2.07418 2.67203 2.06686 2.66273 2.06672 2.65626 2.06682 1.99640 2.15537 2.12407 1.96563 2.17363 2.12972 2.06963 2.13663 2.07684 1.75603 1.93490 1.94175 1.92594 1.89340 1.99641 2.20239 2.21588 1.86447 2.07416 2.13215 2.07681 1.91495 1.92238 1.94061 1.89290 1.88478 1.90723 2.26257 2.17888 1.84154 1.92881 1.89615 1.89602 1.91459 1.91353 1.91455 2.10653 2.10506 2.07129 2.11050 2.10820 2.06446 2.07556 2.10322 2.10438 2.07214 2.10801 2.10303 2.14743 2.14190 1.99385 2.08041 2.07805 2.12471 -0.03115 2.00642 -2.03427 -3.04450 -1.00693 1.23557 -3.12477 0.03768 -0.10886 3.05359 3.12084 0.00960 -0.19858 2.97337 3.13255 -0.02861 0.16368 -2.99748 -1.48195 0.61941 2.70127 1.46585 -2.71599 -0.63412 -0.00252 -3.14152 -3.13051 0.01368 -3.09920 0.01173 1.13979 -2.03247 -1.05994 2.05099 -1.03991 2.08934 0.89011 -2.26382 3.03061 -0.12333 0.91544 2.99795 -1.16838 -1.00056 1.08195 -3.08438 3.12456 -1.07612 1.04074 3.11750 -0.05064 -0.01214 3.10290 -3.11437 0.03493 0.01486 -3.11902 0.02800 -3.11619 -2.06229 1.07671 2.11745 -1.02674 -0.00027 3.13351 -3.11582 0.01797 -0.00506 3.14065 3.12901 -0.00846 -3.13772 0.01047 0.01168 -3.12331 3.14035 -0.00784 -0.00536 3.12964 0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -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 -0.00007 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 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0.00004 -0.00005 -0.00004 -0.00001 -0.00001 0.00015 0.00000 0.00003 0.00007 0.00001 0.00009 0.00000 0.00003 -0.00004 0.00000 -0.00005 -0.00008 0.00003 -0.00011 0.00002 0.00009 0.00003 -0.00002 0.00009 -0.00007 0.00002 -0.00003 -0.00005 0.00015 0.00003 -0.00010 0.00004 -0.00004 0.00001 0.00004 -0.00011 0.00007 0.00002 -0.00004 -0.00008 0.00000 -0.00002 0.00013 -0.00005 0.00004 0.00002 0.00007 0.00010 -0.00026 0.00014 -0.00013 0.00008 -0.00003 0.00001 0.00001 -0.00002 -0.00008 0.00010 -0.00006 0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00007 0.00009 -0.00003 -0.00005 0.00008 -0.00063 -0.00046 -0.00065 0.00073 0.00090 0.00071 0.00027 0.00013 -0.00106 -0.00119 -0.00084 -0.00092 0.00009 0.00001 0.00040 0.00053 -0.00051 -0.00038 0.00107 0.00135 0.00135 0.00209 0.00237 0.00237 -0.00014 -0.00047 -0.00077 -0.00111 0.00082 0.00090 0.00077 0.00086 0.00078 0.00086 0.00015 0.00002 0.00024 0.00012 0.00032 0.00020 -0.00004 -0.00006 0.00002 -0.00006 -0.00007 0.00001 -0.00020 -0.00022 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-0.00032 -0.00046 0.00090 0.00106 0.00092 0.00035 -0.00006 -0.00100 -0.00140 -0.00066 -0.00097 0.00027 -0.00005 0.00029 0.00067 -0.00062 -0.00024 0.00112 0.00147 0.00150 0.00213 0.00248 0.00251 -0.00006 -0.00067 -0.00082 -0.00143 0.00052 0.00084 0.00045 0.00077 0.00046 0.00078 0.00055 0.00059 0.00064 0.00068 0.00068 0.00072 -0.00024 -0.00026 -0.00017 -0.00023 -0.00025 -0.00016 -0.00034 -0.00036 -0.00027 -0.00003 -0.00023 -0.00007 -0.00027 0.00002 -0.00007 0.00006 -0.00002 -0.00287 -0.00226 -0.00318 -0.00257 -0.00332 -0.00272 0.00000 0.00001 0.00020 0.00020 0.00003 -0.00002 0.00011 0.00006 0.00017 0.00009 0.00016 0.00008 -0.00018 -0.00010 -0.00014 -0.00006 3.44817 2.36651 2.36982 2.38512 2.81013 2.61121 1.92403 2.64464 2.72053 2.73853 2.60595 1.92725 1.92539 2.95541 2.91809 2.92089 2.68622 2.67301 2.08435 2.08462 2.08640 2.93630 2.08789 2.08781 2.66352 2.07419 2.67213 2.06685 2.66276 2.06667 2.65626 2.06677 1.99635 2.15541 2.12392 1.96566 2.17374 2.12973 2.06960 2.13674 2.07678 1.75604 1.93491 1.94169 1.92607 1.89340 1.99633 2.20245 2.21583 1.86447 2.07418 2.13209 2.07685 1.91497 1.92233 1.94054 1.89290 1.88475 1.90737 2.26252 2.17893 1.84155 1.92884 1.89628 1.89572 1.91480 1.91335 1.91465 2.10652 2.10505 2.07131 2.11049 2.10811 2.06456 2.07551 2.10324 2.10441 2.07210 2.10803 2.10304 2.14745 2.14180 1.99393 2.08039 2.07801 2.12477 -0.03163 2.00610 -2.03473 -3.04360 -1.00587 1.23649 -3.12442 0.03762 -0.10986 3.05219 3.12018 0.00863 -0.19832 2.97332 3.13284 -0.02794 0.16306 -2.99773 -1.48083 0.62088 2.70277 1.46797 -2.71350 -0.63161 -0.00259 3.14100 -3.13133 0.01225 -3.09868 0.01257 1.14024 -2.03170 -1.05948 2.05177 -1.03936 2.08993 0.89076 -2.26314 3.03129 -0.12260 0.91520 2.99768 -1.16855 -1.00078 1.08170 -3.08454 3.12423 -1.07648 1.04048 3.11747 -0.05088 -0.01222 3.10262 -3.11435 0.03487 0.01492 -3.11905 0.02513 -3.11845 -2.06547 1.07414 2.11412 -1.02946 -0.00027 3.13352 -3.11562 0.01817 -0.00504 3.14063 3.12912 -0.00840 -3.13756 0.01056 0.01185 -3.12322 3.14017 -0.00794 -0.00549 3.12959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.007984 0.001575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 19 9 12 18 8 12 20 9 12 13 18 30 31 9 10 11 14 15 21 22 23 18 24 25 16 26 17 27 19 28 19 29 1.8247 1.2523 1.254 1.2621 1.487 1.3817 1.0182 1.3995 1.4396 1.4491 1.379 1.0199 1.0189 1.5639 1.5442 1.5456 1.4215 1.4145 1.103 1.1031 1.1041 1.5538 1.1049 1.1048 1.4094 1.0976 1.414 1.0937 1.4091 1.0937 1.4056 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 9 9 12 18 18 30 5 5 5 9 9 10 2 2 6 8 8 14 8 8 8 21 21 22 3 3 5 6 6 6 18 18 24 10 10 16 10 10 17 14 14 19 15 15 19 4 4 7 1 1 16 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 20 20 12 13 13 30 31 31 9 10 11 10 11 11 6 8 8 14 15 15 21 22 23 22 23 23 5 6 6 18 24 25 24 25 25 16 26 26 17 27 27 19 28 28 19 29 29 7 13 13 16 17 17 114.3851 123.4938 121.7002 112.6224 124.5396 122.024 118.5812 122.42 118.9943 100.613 110.8614 111.2543 110.3482 108.4838 114.3858 126.1875 126.9608 106.8262 118.8408 122.163 118.9926 109.7184 110.1444 111.1885 108.4551 107.99 109.2763 129.6358 124.8406 105.5123 110.5127 108.6415 108.6337 109.6977 109.637 109.6957 120.6955 120.6111 118.6763 120.9225 120.791 118.2851 118.9206 120.5057 120.5721 118.7248 120.78 120.4948 123.0389 122.7218 114.2392 119.1986 119.0633 121.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 12 12 12 20 20 20 8 8 20 20 12 12 13 13 9 9 13 13 9 9 9 12 12 12 30 30 31 31 5 5 10 10 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 15 15 8 8 14 14 6 6 24 24 25 25 10 10 26 26 10 10 27 27 14 14 28 28 15 15 29 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 12 12 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 10 11 9 10 11 3 6 3 6 2 8 2 8 3 5 3 5 18 24 25 18 24 25 4 13 4 13 2 6 2 6 2 6 14 15 14 15 14 15 21 22 23 21 22 23 21 22 23 16 26 16 26 17 27 17 27 4 7 4 7 4 7 19 28 19 28 19 29 19 29 1 17 1 17 1 16 1 -1.7847 114.9592 -116.5549 -174.437 -57.6931 70.7928 -179.0361 2.1588 -6.2373 174.9576 178.8108 0.5501 -11.3779 170.3614 179.4818 -1.6394 9.378 -171.7432 -84.9094 35.4893 154.7715 83.9868 -155.6145 -36.3324 -0.1445 180.0044 -179.365 0.784 -177.5713 0.672 65.305 -116.4517 -60.7303 117.5129 -59.5823 119.7104 50.9998 -129.7076 173.6413 -7.0661 52.451 171.7697 -66.9432 -57.3278 61.991 -176.7219 179.0243 -61.657 59.6302 178.6196 -2.9017 -0.6958 177.7828 -178.4401 2.0014 0.8515 -178.707 1.6041 -178.5444 -118.1608 61.6908 121.3207 -58.8278 -0.0154 179.5371 -178.5231 1.0295 -0.2901 179.9461 179.2792 -0.4846 -179.7782 0.6001 0.6695 -178.9522 179.9287 -0.4491 -0.3068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.5996999999998 AuxInfo=1/0/N:11,14,15,16,17,13,10,19,18,9,12,8,1,7,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:31ClO1O1O1NNNCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s10;s14;s15;s4s7s13;s1s16s17;s5;s11;s11;s11;s13;s13;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.988009 0.000000 8.233639 4.639901 0.000000 6.659959 3.632494 3.767066 0.000000 6.668573 3.571190 2.352088 4.118551 0.000000 7.519801 2.331067 2.366442 2.766527 2.284704 0.000000 8.862883 4.726013 4.553427 2.263727 5.663324 3.725640 0.000000 6.023769 2.510620 3.591476 4.110281 1.500720 2.395931 5.797782 0.000000 6.738690 1.199370 3.548801 3.256724 2.393675 1.429896 4.587901 1.571701 0.000000 4.506932 3.183987 4.476793 4.134384 2.471888 3.429473 6.184615 1.517093 2.539502 0.000000 6.832008 3.066308 4.590263 5.531178 2.476560 3.435759 7.026638 1.524088 2.503446 2.569067 0.000000 7.447441 3.540012 1.206370 3.350638 1.407526 1.450962 4.505002 2.421124 2.395863 3.408602 3.495229 0.000000 8.379836 2.956856 2.946196 2.441149 3.678950 1.466284 2.471822 3.809086 2.556549 4.668274 4.818939 2.546868 0.000000 3.988878 3.448748 4.549201 3.208514 3.142647 3.534071 5.422099 2.524961 2.915919 1.406184 3.845386 3.627893 4.449522 0.000000 3.988934 4.255987 5.647358 5.476228 3.453799 4.758278 7.568505 2.541896 3.767626 1.402496 2.928036 4.623015 6.044352 2.426720 0.000000 2.696453 4.637090 5.753896 4.041022 4.404947 4.896902 6.280728 3.814372 4.266014 2.432635 4.986428 4.936611 5.691766 1.395718 2.806122 0.000000 2.694373 5.270336 6.662197 6.012519 4.634591 5.848750 8.216549 3.827193 4.892902 2.431689 4.316127 5.713415 7.017846 2.806253 1.397652 2.441139 0.000000 7.799880 3.588134 3.561033 1.218446 4.331759 2.465835 1.390540 4.419067 3.284743 4.818413 5.691970 3.278556 1.534804 4.147546 6.211292 5.141978 6.925228 0.000000 1.724823 5.406096 6.686464 5.395614 4.998691 5.882465 7.636392 4.298970 5.069466 2.782111 5.152139 5.820522 6.846950 2.403490 2.404058 1.396828 1.396029 6.452190 0.000000 6.491186 4.504176 2.712104 4.734115 1.013235 3.239358 6.386187 2.196572 3.347821 2.732373 2.987356 2.127335 4.568527 3.409952 3.423729 4.474429 4.485909 5.077555 4.905517 0.000000 7.895398 3.264302 4.429269 5.833029 2.710452 3.359419 7.027626 2.184025 2.717214 3.518292 1.100102 3.447738 4.650128 4.681610 4.012373 5.920673 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97428 1.01004 1.08651 0.92418 1.79132 1.79561 1.80215 0.22771 0.22744 0.22763 0.78400 0.83779 0.91306 0.69362 0.78483 0.96183 1.13244 0.85920 0.97557 0.82628 1.27150 1.05769 1.08592 0.40543 0.34421 0.19284 1.13243 0.85925 0.97265 0.82381 1.18032 1.11328 1.12587 0.34326 0.38355 0.26587 1.13241 0.85928 0.96774 0.84166 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0.18807 0.22423 1.17434 0.81404 0.75016 0.51937 0.95158 0.90110 0.78272 0.17708 -0.06024 0.22004 1.17455 0.81415 0.79986 0.20055 0.85143 0.90065 0.73518 0.00781 0.09321 0.14009 1.17439 0.81395 0.75540 0.61785 0.86439 0.89634 0.83482 -0.03401 0.00026 0.24274 0.49081 0.19123 0.51040 0.24399 0.50801 0.24183 0.51397 0.26799 0.49833 0.22136 0.49891 0.22832 0.50251 0.18048 0.51891 0.24287 0.51283 0.22594 0.51444 0.23144 0.49125 0.16950 0.50089 0.18182 3.0802 0.8038 -0.4275 3.2119 -95.5107 -105.8577 -131.5329 -21.5995 -6.6405 -2.5788 15.4564 5.1094 -20.5658 -21.5995 -6.6405 -2.5788 243.4697 8.8340 12.5429 55.3013 -26.9294 -26.2816 1.5879 5.9867 0.4381 -8.5510 -4684.3545 -1746.4617 -742.5674 -679.1749 -119.0353 -388.2222 15.4701 -114.5980 39.5728 -1054.1865 -1087.9287 -433.7354 -20.7800 -29.2527 -103.4719 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 0 269.5996999999998 AuxInfo=1/0/N:11,14,15,16,17,13,10,19,18,9,12,8,1,7,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:31ClO1O1O1NNNCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s10;s14;s15;s4s7s13;s1s16s17;s5;s11;s11;s11;s13;s13;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.072922 0.000000 8.506400 4.705109 0.000000 6.924975 3.744221 3.710143 0.000000 6.824856 3.573766 2.385875 4.060168 0.000000 7.674510 2.365617 2.389137 2.759876 2.246269 0.000000 9.143518 4.704654 4.576988 2.322175 5.645239 3.706793 0.000000 6.184709 2.523726 3.632907 4.162769 1.487011 2.381473 5.810539 0.000000 6.885744 1.252280 3.556223 3.311810 2.348123 1.399454 4.561016 1.563923 0.000000 4.641215 3.167254 4.589984 4.246087 2.496266 3.449431 6.268749 1.544241 2.551489 0.000000 6.994918 3.097493 4.619075 5.607519 2.503297 3.435733 7.024844 1.545623 2.523392 2.597029 0.000000 7.654186 3.566956 1.254037 3.319941 1.381721 1.439643 4.525985 2.411833 2.362413 3.463680 3.483152 0.000000 8.572618 2.974097 2.937058 2.475331 3.628202 1.449139 2.464776 3.786610 2.521534 4.699745 4.788713 2.526883 0.000000 4.107867 3.586677 4.580338 3.371257 3.056769 3.585226 5.603735 2.554009 3.015975 1.421466 3.904113 3.631088 4.558503 0.000000 4.106977 4.105127 5.867323 5.588227 3.606189 4.776560 7.624491 2.590590 3.728146 1.414523 2.947257 4.754477 6.049199 2.443480 0.000000 2.797080 4.741406 5.832645 4.229822 4.368383 4.958885 6.501841 3.860660 4.357945 2.460186 5.055551 4.980369 5.816916 1.409437 2.826713 0.000000 2.792372 5.152650 6.898532 6.157447 4.774896 5.887694 8.320339 3.889855 4.886061 2.460862 4.359610 5.858665 7.057409 2.830337 1.413980 2.458645 0.000000 8.062631 3.639657 3.562279 1.262133 4.313816 2.468229 1.379007 4.460195 3.304026 4.919520 5.735647 3.291873 1.553755 4.321987 6.294075 5.338984 7.044175 0.000000 1.824724 5.398544 6.860143 5.571019 5.058071 5.939132 7.811587 4.360113 5.116922 2.816497 5.215981 5.927358 6.937348 2.427504 2.426020 1.409056 1.405632 6.618661 0.000000 6.811127 4.539608 2.720343 4.771995 1.018173 3.219780 6.449741 2.217860 3.338142 2.871816 2.966321 2.103410 4.544061 3.424634 3.742395 4.561274 4.808515 5.134381 5.125476 0.000000 8.053526 3.324384 4.386168 5.861156 2.698301 3.335025 6.974055 2.180831 2.727787 3.536462 1.103018 3.379746 4.582382 4.721698 4.038775 5.974747 5.452651 5.764590 6.256136 3.209439 0.000000 6.930939 2.882156 5.515866 5.954535 3.450854 3.957618 7.310803 2.186380 2.773586 2.870060 1.103141 4.320625 5.177718 4.176504 2.950341 5.199739 4.276970 6.074672 5.219817 3.989578 1.789956 0.000000 6.896755 4.147445 5.070215 6.355685 2.834047 4.303363 7.925433 2.200351 3.502096 2.870883 1.104087 4.043451 5.714544 4.241669 2.842843 5.239364 4.185146 6.598575 5.193736 2.914831 1.785472 1.800023 0.000000 8.988014 2.676916 3.929103 3.171106 4.316567 2.084292 2.762998 4.160923 2.682830 5.105914 4.936087 3.390610 1.104856 5.092138 6.356494 6.323876 7.390921 2.189086 7.356126 5.295932 4.671210 5.119764 5.963579 0.000000 9.447689 3.948664 2.621013 3.186990 3.962568 2.084148 2.741412 4.439629 3.368294 5.487433 5.339449 2.666273 1.104796 5.383344 6.845209 6.662291 7.901697 2.188259 7.800920 4.765119 4.958509 5.860035 6.195050 1.806669 0.000000 4.959422 3.439432 3.896604 2.310134 2.934881 2.963679 4.578955 2.756257 2.777051 2.194141 4.270113 3.075846 3.723697 1.097608 3.444776 2.162396 3.927533 3.310409 3.416809 3.442536 4.888762 4.637530 4.762149 4.370504 4.517109 0.000000 4.951350 4.365004 6.260137 6.391118 3.891608 5.160277 8.294261 2.820794 4.044121 2.186569 2.562347 5.127829 6.495140 3.443557 1.093734 3.920168 2.158994 6.958046 3.409103 3.984895 3.642762 2.442612 2.234032 6.713386 7.239110 4.363394 0.000000 2.928841 5.378217 6.185848 4.128868 5.079046 5.441500 6.360236 4.732325 5.026309 3.452922 6.033329 5.479491 6.090774 2.178889 3.920303 1.093661 3.447056 5.340877 2.179252 5.274416 6.893936 6.197831 6.266858 6.643326 6.912662 2.491451 5.013655 0.000000 2.920884 6.012204 7.888818 7.242531 5.687992 6.886629 9.387481 4.774426 5.823035 3.453843 4.981941 6.844207 8.083591 3.924014 2.185947 3.447141 1.093716 8.115956 2.175389 5.647058 6.081185 4.792451 4.658526 8.368429 8.927613 5.021101 2.492080 4.346435 0.000000 9.120192 5.408964 5.274484 2.560208 6.318254 4.530862 1.019883 6.474610 5.299673 6.734656 7.775182 5.261764 3.408983 5.886460 8.060744 6.598791 8.608658 2.070628 7.946193 7.066955 7.817359 8.039829 8.641291 3.723079 3.705870 4.851680 8.819175 6.289755 9.675625 0.000000 10.059089 5.032197 4.879338 3.241725 6.108175 4.035498 1.018874 6.291569 4.954349 6.931645 7.365538 4.906680 2.622939 6.410759 8.286323 7.392447 9.080340 2.108625 8.667622 6.942615 7.172817 7.639632 8.310062 2.683959 2.639403 5.413356 8.868265 7.317304 10.135190 1.756601 0.000000 0.5533438 0.1996327 0.1701303 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= 217 217 217 217 217 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= 10153 NPrTT= 51794 LenC2= 8983 LenP2D= 29366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1312.90236637458 -1312.65710732234 0.245259052244 -1313.21526110045 -0.558153778118 -1313.31352476779 -0.098263667334 -1313.34647258279 -0.032947814999 -1313.35544578377 -0.008973200981 -1313.35628351498 -0.000837731215 -1313.35633670030 -0.000053185317 -1313.35635129848 -0.000014598180 -1313.35626865285 0.000082645629 -1313.35626854604 0.000000106812 -1313.35626899068 -0.000000444635 -1313.35626925444 -0.000000263764 -1313.35626927471 -0.000000020275 -1313.35626927734 -0.000000002628 -1313.35626927751 -0.000000000172 -1313.35626927752 -0.000000000005 -1313.35626927753 -0.000000000012 -1313.35626928 18 1.308956968703e+03 -6.190491963681e+03 2.016279317307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21183147e+00 3.16231794e-01 -1.68174037e-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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036272009 -0.029053770 0.003360952 -0.000172829 -0.018956262 -0.074413072 0.040670574 -0.006386100 0.056871937 -0.061234145 -0.014905657 0.012000715 0.013897187 -0.013598160 -0.016974261 -0.006588605 -0.002817767 0.001218995 -0.003653572 0.007130542 -0.000033899 0.012491939 0.003194022 0.005353921 0.009429736 0.019885594 0.084305958 0.000759673 0.003809175 -0.003831533 -0.002831185 0.009179885 -0.008379194 -0.044000648 0.012107861 -0.055857723 0.004731234 0.017042535 -0.003771770 0.011841514 -0.006213379 0.002420477 -0.001364302 0.007617021 -0.001388601 0.004338714 -0.004989138 0.001307364 -0.005114326 0.004395535 -0.000504194 0.058005989 -0.000832197 -0.009032230 0.016887598 0.014615885 -0.001582176 -0.000481601 0.001524405 0.006106935 0.003411035 -0.001268431 0.001549111 -0.001111062 -0.001548123 -0.002225038 -0.003108873 0.001251441 0.003061441 -0.004137689 -0.000814055 0.007343092 -0.006973129 -0.002847164 -0.003629364 -0.002509600 0.001232811 -0.000549057 -0.000778932 0.001817984 -0.001286171 -0.000458918 -0.001724920 0.000247129 -0.003004281 0.000157068 -0.000107129 -0.006037888 -0.007360365 0.001551148 0.013368398 0.008353723 -0.003133765 0.084305958 0.019755078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1313.37575602114 -1313.37577738023 -0.000021359089 -1313.37577711793 0.000000262302 -1313.37577750089 -0.000000382962 -1313.37577753903 -0.000000038139 -1313.37577754260 -0.000000003565 -1313.37577754298 -0.000000000386 -1313.37577754301 -0.000000000031 -1313.37577754302 -0.000000000005 -1313.37577754 9 1.308139488699e+03 -6.154181156308e+03 1.998609372336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O O O O O O O V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97457 1.01042 1.08771 0.92796 1.78994 1.79518 1.80243 0.22831 0.22793 0.22784 0.76027 0.82658 0.91381 0.71876 0.81854 0.97874 1.13253 0.85913 0.97807 0.84999 1.27198 1.06020 1.04239 0.42715 0.36444 0.21482 1.13252 0.85918 0.97551 0.84783 1.15841 1.11363 1.10922 0.35102 0.40058 0.29301 1.13250 0.85921 0.97126 0.86291 1.07088 1.27454 1.03658 0.25825 0.42969 0.36773 1.15911 0.83115 0.81616 0.74027 0.98409 1.16519 0.97529 0.16404 0.42114 0.15018 1.15918 0.83101 0.82617 0.68729 1.00660 1.10364 0.98762 0.12280 0.36432 0.09770 1.15912 0.83130 0.82569 0.72493 0.98564 0.99099 1.16704 0.19522 0.21819 0.51066 1.17438 0.81377 0.72956 0.59042 0.88847 0.90344 0.76526 0.03165 0.08908 -0.01974 1.17454 0.81397 0.78831 0.25974 0.85263 0.76694 0.86180 0.08953 0.14061 0.07900 1.17438 0.81392 0.75102 0.40846 0.88480 0.89481 0.80695 -0.23523 -0.19057 0.16151 1.17422 0.81426 0.72409 0.72366 0.93371 0.85847 0.92586 0.23577 0.15464 0.20164 1.17447 0.81437 0.79293 0.10850 0.85784 0.79437 0.84871 0.12427 0.16023 0.11185 1.17423 0.81426 0.73231 0.67337 0.84358 0.84997 0.98146 0.14482 0.08944 0.20359 1.17438 0.81392 0.75331 0.59533 0.95624 0.89744 0.76155 0.18645 0.03049 0.20750 1.17437 0.81401 0.75079 0.57288 0.90842 0.92595 0.78316 0.03766 0.20072 0.24039 1.17438 0.81406 0.75276 0.53794 0.89330 0.93974 0.78547 -0.06126 0.18648 0.21658 1.17437 0.81407 0.75154 0.52994 0.94305 0.88573 0.79138 0.16916 -0.04772 0.20550 1.17461 0.81420 0.79797 0.21323 0.83580 0.89085 0.73258 0.00966 0.10325 0.14252 1.17452 0.81397 0.75178 0.65488 0.82507 0.86600 0.83692 -0.03015 0.00425 0.21710 0.48665 0.18705 0.50937 0.24861 0.50634 0.24022 0.51034 0.26905 0.50422 0.21596 0.50387 0.21667 0.50531 0.18912 0.51744 0.23588 0.51091 0.22798 0.51174 0.23431 0.48556 0.17042 0.49216 0.18236 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 Cl O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.056860 -0.200704 -0.240909 -0.263546 -0.406638 -0.186339 -0.608784 0.033723 0.172929 0.529948 -0.746308 0.212467 -0.507031 -0.376602 -0.408343 -0.239445 -0.217006 0.285325 -0.114334 0.326307 0.242014 0.253443 0.220613 0.279816 0.279456 0.305572 0.246678 0.261102 0.253950 0.344022 0.325484 0.00000 1.35619748e+00 6.41293989e-01 -3.46435618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4471 1.6300 -0.8806 3.9134 -97.2209 -105.2515 -131.9864 -22.1839 -8.5879 -1.5452 14.2654 6.2348 -20.5002 -22.1839 -8.5879 -1.5452 270.2782 21.0784 10.2969 61.8179 -24.7828 -48.3411 0.5684 9.2086 -0.6243 0.7157 -5000.1800 -1727.8738 -773.0400 -751.2240 -179.3499 -416.6216 29.2766 -142.5956 39.5181 -1101.5646 -1134.9443 -428.3428 -9.7858 -53.3607 -117.1661 0 -1313.3757775 4.765E-9 2.709E-5 10.6059584,4.6354025,-15.2413609,-16.4931648,-6.3849236,-1.1488261 C01 [X(C12H12Cl1N3O3)] 1.3561975 0.641294 -0.3464356 @ -0.000022596 -0.000008280 -0.000001353 -0.000004155 0.000002643 -0.000011739 -0.000028205 -0.000011793 -0.000013417 0.000014898 0.000009195 0.000001257 -0.000048488 0.000038173 0.000060699 -0.000032455 -0.000038050 0.000016817 0.000000987 -0.000000827 0.000018947 -0.000025344 -0.000059926 -0.000066606 -0.000001514 0.000033625 0.000017797 -0.000008556 0.000016361 -0.000014654 -0.000007138 0.000020323 -0.000000136 0.000102502 0.000038420 0.000013926 0.000015988 0.000008568 -0.000017810 0.000024204 0.000019692 -0.000003525 0.000044837 0.000031330 0.000005626 -0.000030358 -0.000064437 0.000011718 -0.000079483 -0.000027309 -0.000005700 -0.000035463 -0.000051338 -0.000034712 0.000053608 0.000052306 -0.000012293 0.000008885 -0.000016819 -0.000004459 -0.000009449 -0.000000502 -0.000000056 0.000012596 -0.000000165 0.000004234 0.000013634 -0.000002130 0.000012239 0.000008847 0.000010260 0.000002647 -0.000009894 0.000000331 0.000030901 0.000007266 -0.000003965 0.000005908 0.000016025 0.000005435 0.000004892 -0.000003913 0.000016953 -0.000009439 0.000017627 -0.000002423 0.000000057 0.000007716 0.000009685 0.000000140 -0.000002611 -0.000025335 -0.000011903 269.5996999999998 AuxInfo=1/0/N:11,14,15,16,17,13,10,19,18,9,12,8,1,7,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:31ClO1O1O1NNNCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s10;s14;s15;s4s7s13;s1s16s17;s5;s11;s11;s11;s13;s13;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000289054 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H12ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.5996999999998 0 1 AuxInfo=1/0/N:11,14,15,16,17,13,10,19,18,9,12,8,1,7,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:31ClO1O1O1NNNCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s10;s14;s15;s4s7s13;s1s16s17;s5;s11;s11;s11;s13;s13;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19282.inp" -scrdir="/scratch/" chk=000289054-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289054 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000182 0.000053 0.116185 0.031078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.546285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.0564305175 222 516 222 73 73 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 0 269.5996999999998 AuxInfo=1/0/N:11,14,15,16,17,13,10,19,18,9,12,8,1,7,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:31ClO1O1O1NNNCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s10;s14;s15;s4s7s13;s1s16s17;s5;s11;s11;s11;s13;s13;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.072922 0.000000 8.506400 4.705109 0.000000 6.924974 3.744221 3.710144 0.000000 6.824856 3.573767 2.385876 4.060168 0.000000 7.674510 2.365616 2.389138 2.759877 2.246270 0.000000 9.143519 4.704654 4.576988 2.322176 5.645240 3.706793 0.000000 6.184709 2.523727 3.632907 4.162769 1.487011 2.381473 5.810540 0.000000 6.885744 1.252281 3.556223 3.311810 2.348123 1.399454 4.561017 1.563924 0.000000 4.641214 3.167255 4.589985 4.246087 2.496267 3.449431 6.268750 1.544241 2.551490 0.000000 6.994919 3.097494 4.619076 5.607520 2.503297 3.435733 7.024844 1.545623 2.523393 2.597029 0.000000 7.654186 3.566956 1.254038 3.319941 1.381722 1.439643 4.525984 2.411834 2.362412 3.463681 3.483152 0.000000 8.572618 2.974097 2.937058 2.475331 3.628202 1.449139 2.464777 3.786610 2.521534 4.699745 4.788713 2.526882 0.000000 4.107867 3.586677 4.580338 3.371256 3.056769 3.585226 5.603735 2.554009 3.015975 1.421466 3.904113 3.631088 4.558503 0.000000 4.106978 4.105127 5.867324 5.588226 3.606188 4.776559 7.624492 2.590590 3.728146 1.414523 2.947257 4.754477 6.049199 2.443480 0.000000 2.797080 4.741407 5.832645 4.229821 4.368383 4.958885 6.501841 3.860660 4.357946 2.460186 5.055551 4.980369 5.816916 1.409437 2.826714 0.000000 2.792372 5.152650 6.898532 6.157446 4.774895 5.887694 8.320339 3.889854 4.886061 2.460861 4.359610 5.858665 7.057409 2.830338 1.413980 2.458646 0.000000 8.062632 3.639656 3.562278 1.262134 4.313816 2.468228 1.379007 4.460195 3.304026 4.919520 5.735647 3.291872 1.553755 4.321987 6.294075 5.338985 7.044175 0.000000 1.824724 5.398544 6.860143 5.571018 5.058070 5.939131 7.811587 4.360113 5.116922 2.816496 5.215982 5.927357 6.937348 2.427504 2.426020 1.409056 1.405633 6.618661 0.000000 6.811127 4.539609 2.720344 4.771996 1.018173 3.219781 6.449742 2.217861 3.338143 2.871817 2.966321 2.103412 4.544062 3.424634 3.742395 4.561274 4.808515 5.134381 5.125476 0.000000 8.053525 3.324384 4.386169 5.861156 2.698301 3.335025 6.974055 2.180831 2.727788 3.536462 1.103017 3.379747 4.582382 4.721698 4.038774 5.974747 5.452650 5.764590 6.256136 3.209440 0.000000 6.930939 2.882156 5.515866 5.954535 3.450853 3.957617 7.310802 2.186380 2.773585 2.870060 1.103141 4.320624 5.177717 4.176504 2.950341 5.199739 4.276969 6.074672 5.219817 3.989578 1.789955 0.000000 6.896754 4.147445 5.070216 6.355686 2.834047 4.303363 7.925434 2.200351 3.502096 2.870884 1.104087 4.043451 5.714544 4.241669 2.842842 5.239364 4.185145 6.598575 5.193736 2.914832 1.785472 1.800023 0.000000 8.988014 2.676915 3.929103 3.171106 4.316567 2.084292 2.762999 4.160923 2.682829 5.105914 4.936087 3.390609 1.104856 5.092138 6.356494 6.323876 7.390921 2.189086 7.356125 5.295933 4.671210 5.119763 5.963579 0.000000 9.447689 3.948663 2.621012 3.186990 3.962569 2.084148 2.741413 4.439629 3.368294 5.487433 5.339448 2.666272 1.104795 5.383344 6.845208 6.662291 7.901696 2.188259 7.800920 4.765119 4.958509 5.860034 6.195050 1.806669 0.000000 4.959422 3.439432 3.896604 2.310134 2.934882 2.963679 4.578955 2.756257 2.777051 2.194141 4.270113 3.075846 3.723697 1.097608 3.444776 2.162396 3.927533 3.310409 3.416809 3.442537 4.888762 4.637530 4.762149 4.370503 4.517109 0.000000 4.951350 4.365005 6.260138 6.391118 3.891608 5.160277 8.294261 2.820794 4.044121 2.186569 2.562348 5.127830 6.495140 3.443558 1.093733 3.920168 2.158993 6.958046 3.409103 3.984895 3.642762 2.442612 2.234032 6.713386 7.239110 4.363394 0.000000 2.928841 5.378217 6.185849 4.128868 5.079047 5.441500 6.360237 4.732326 5.026309 3.452923 6.033330 5.479492 6.090775 2.178890 3.920304 1.093662 3.447057 5.340877 2.179252 5.274417 6.893937 6.197831 6.266859 6.643326 6.912662 2.491451 5.013656 0.000000 2.920884 6.012205 7.888818 7.242531 5.687992 6.886629 9.387482 4.774426 5.823035 3.453842 4.981942 6.844207 8.083592 3.924015 2.185948 3.447142 1.093717 8.115957 2.175390 5.647058 6.081185 4.792451 4.658525 8.368429 8.927613 5.021101 2.492079 4.346436 0.000000 9.120193 5.408964 5.274484 2.560208 6.318255 4.530862 1.019883 6.474611 5.299673 6.734657 7.775182 5.261764 3.408983 5.886459 8.060744 6.598791 8.608657 2.070628 7.946192 7.066956 7.817359 8.039829 8.641291 3.723080 3.705871 4.851680 8.819175 6.289755 9.675625 0.000000 10.059090 5.032197 4.879337 3.241726 6.108176 4.035498 1.018873 6.291570 4.954349 6.931645 7.365538 4.906679 2.622939 6.410759 8.286323 7.392447 9.080340 2.108625 8.667621 6.942615 7.172817 7.639632 8.310062 2.683959 2.639403 5.413355 8.868266 7.317304 10.135190 1.756601 0.000000 C12H12ClN3O3 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 0 269.5996999999998 AuxInfo=1/0/N:11,14,15,16,17,13,10,19,18,9,12,8,1,7,5,6,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:31ClO1O1O1NNNCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s2s6s8;s8;s8;s3s5s6;s6;s10;s10;s14;s15;s4s7s13;s1s16s17;s5;s11;s11;s11;s13;s13;s14;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5533437 0.1996327 0.1701303 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= 10153 NPrTT= 51794 LenC2= 8983 LenP2D= 29366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1312.92032598308 -1312.52627462119 0.394051361885 -1313.21487487300 -0.688600251812 -1313.33889188330 -0.124017010296 -1313.36367307987 -0.024781196571 -1313.37452382583 -0.010850745964 -1313.37559489491 -0.001071069078 -1313.37566499911 -0.000070104197 -1313.37568653470 -0.000021535589 -1313.37579496093 -0.000108426236 -1313.37579198202 0.000002978915 -1313.37579569383 -0.000003711812 -1313.37579566721 0.000000026619 -1313.37579571443 -0.000000047216 -1313.37579571754 -0.000000003113 -1313.37579571778 -0.000000000236 -1313.37579571785 -0.000000000069 -1313.37579571782 0.000000000025 -1313.37579572 18 1.308139383615e+03 -6.154180625506e+03 1.998609015655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921880. 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= 24753 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= 1.13D-14 1.04D-09 XBig12= 3.69D+02 7.17D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 1.15D+02 2.25D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 5.21D-01 1.27D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 6.14D-04 3.17D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 1.19D-07 2.83D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 1.13D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 2.31D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.285 0.014 157.211 -5.668 7.914 113.334 388.511 -1.477 277.357 -25.358 24.894 228.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2382.500S 2018-04-13T23:05:56.000+02:00 -100.70210 -18.76507 -18.75602 -18.75490 -14.06432 -14.04377 -14.04227 -10.04535 -10.02802 -10.02583 -9.98751 -9.96985 -9.96846 -9.93288 -9.92412 -9.92365 -9.92054 -9.91433 -9.91126 -9.18112 -7.00684 -6.99322 -6.99281 -0.99766 -0.96877 -0.96811 -0.90707 -0.85588 -0.85029 -0.81141 -0.76835 -0.72567 -0.70602 -0.69296 -0.66536 -0.61977 -0.59595 -0.57793 -0.56276 -0.54369 -0.53412 -0.51172 -0.48934 -0.47347 -0.46473 -0.44628 -0.43447 -0.42349 -0.41788 -0.41522 -0.39933 -0.39091 -0.38666 -0.37832 -0.37217 -0.36655 -0.36045 -0.35394 -0.35058 -0.34566 -0.34305 -0.32551 -0.31728 -0.29102 -0.26781 -0.25166 -0.25118 -0.24805 -0.24186 -0.23721 -0.22631 -0.22480 -0.21817 -0.06386 -0.05574 -0.05107 -0.04180 -0.01353 -0.00024 0.02928 0.05495 0.06935 0.07436 0.08424 0.09023 0.10058 0.11068 0.11994 0.12152 0.13059 0.13567 0.14199 0.14602 0.15194 0.15661 0.16691 0.17062 0.17501 0.18922 0.20053 0.20345 0.21190 0.22393 0.23776 0.24484 0.24985 0.25222 0.26592 0.27525 0.28482 0.29547 0.29812 0.31554 0.32373 0.32689 0.33367 0.33789 0.34838 0.35140 0.35287 0.36716 0.36991 0.37422 0.38211 0.38727 0.39725 0.40207 0.40991 0.41648 0.42398 0.42955 0.44263 0.44758 0.44947 0.46793 0.47375 0.48001 0.48467 0.49790 0.50542 0.51652 0.52572 0.54108 0.55446 0.58800 0.59349 0.59616 0.61244 0.63371 0.64747 0.65705 0.67718 0.69211 0.70717 0.71692 0.72591 0.73721 0.75984 0.76425 0.77237 0.79499 0.81190 0.81814 0.83164 0.84578 0.85312 0.87198 0.88227 0.89959 0.90777 0.91720 0.93487 0.94812 0.96178 0.96432 0.98614 1.00684 1.02083 1.04607 1.07372 1.08572 1.09125 1.09998 1.10664 1.15109 1.16191 1.16851 1.19254 1.25851 1.29782 1.32514 1.37780 1.40447 1.46656 1.48998 1.51054 1.65660 1.69885 1.75223 5.87590 5.90802 5.91145 8.80648 22.28437 22.37769 22.39886 22.46843 22.53236 22.55651 22.56805 22.59563 22.62924 22.68502 22.70396 22.78104 31.42659 31.46475 31.51372 41.51983 41.54151 41.56456 217.70775 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 Cl O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.056861 -0.200725 -0.240878 -0.263601 -0.406651 -0.186289 -0.608828 0.033380 0.173177 0.530038 -0.746139 0.212357 -0.507162 -0.376584 -0.408424 -0.239444 -0.216949 0.285462 -0.114315 0.326315 0.242010 0.253428 0.220590 0.279854 0.279464 0.305573 0.246687 0.261085 0.253925 0.344015 0.325490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N N N C C C C C C C C C C C C -0.056861 -0.200725 -0.240878 -0.263601 -0.080336 -0.186289 0.060676 0.033380 0.173177 0.530038 -0.030111 0.212357 0.052156 -0.071011 -0.161737 0.021641 0.036976 0.285462 -0.114315 0.00000 -1.41279561e+00 -4.96929597e-01 -3.56536028e-01 2.24285116e+02 1.36871498e-02 1.57210629e+02 -5.66754381e+00 7.91439817e+00 1.13333715e+02 -6.5912 -1.6277 -0.0027 -0.0027 -0.0025 3.0338 19.7522 32.0465 46.7500 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 19.3800 32.0128 46.7472 51.2159 71.8121 89.6715 121.9073 137.3745 187.0618 224.9894 237.1231 252.2891 279.1271 288.3373 299.9618 323.3899 343.1566 346.3730 408.6940 433.1767 437.6734 453.5590 487.5846 509.6735 527.5802 531.4975 569.0841 618.6164 624.2411 629.4974 647.5374 671.1721 703.0667 717.0296 738.2961 743.8716 807.8665 823.7650 830.1783 851.3078 896.5509 942.6866 956.0812 991.6433 997.7573 1002.8550 1062.1138 1067.9539 1082.1251 1097.6670 1117.1788 1147.5548 1155.9931 1203.0962 1222.3592 1244.5769 1291.9504 1308.5716 1317.0955 1349.1407 1359.1761 1370.2375 1381.4459 1393.6010 1398.7287 1425.6335 1473.8112 1479.2717 1484.0113 1585.5397 1599.1480 1603.3033 1656.3238 1663.8382 1718.9513 2996.0373 3013.5857 3080.9133 3095.2097 3107.3077 3117.6936 3153.8938 3170.2132 3174.8942 3518.4286 3605.9657 3669.7829 4.0753 4.8670 7.8971 7.4852 7.9280 7.5256 9.4522 8.8204 6.5272 3.5687 3.0411 3.3260 1.5588 2.3122 5.2022 7.4275 6.1095 3.9698 2.9189 4.3615 4.4514 1.5089 1.4731 2.6694 2.6798 1.5655 5.8403 6.2854 7.0082 1.8036 2.8030 6.9856 8.5206 6.0542 4.1490 6.5459 3.4873 2.4616 1.6217 1.3918 2.6764 1.9670 1.3910 2.0132 2.2652 2.7070 1.9449 3.4956 1.9872 2.2889 1.9643 2.5726 3.0458 1.1610 3.5700 3.3932 1.7804 1.3032 1.6483 1.8158 2.4132 5.8273 2.5357 1.7564 2.6327 1.1650 1.0619 1.2778 1.6271 7.2021 5.6941 1.3771 6.0920 6.0112 10.0020 1.0353 1.0581 1.1035 1.1004 1.1009 1.0936 1.0878 1.0945 1.0967 1.0450 1.0801 1.1044 0.0009 0.0029 0.0102 0.0116 0.0241 0.0357 0.0828 0.0981 0.1346 0.1064 0.1007 0.1247 0.0716 0.1133 0.2758 0.4577 0.4239 0.2806 0.2873 0.4822 0.5024 0.1829 0.2063 0.4086 0.4395 0.2606 1.1144 1.4172 1.6090 0.4211 0.6925 1.8541 2.4815 1.8339 1.3325 2.1341 1.3410 0.9842 0.6585 0.5943 1.2675 1.0299 0.7491 1.1664 1.3286 1.6040 1.2927 2.3490 1.3710 1.6249 1.4445 1.9961 2.3980 0.9901 3.1428 3.0967 1.7509 1.3148 1.6847 1.9473 2.6266 6.4463 2.8511 2.0098 3.0347 1.3951 1.3590 1.6474 2.1113 10.6676 8.5793 2.0856 9.8468 9.8046 17.4126 5.4754 5.6614 6.1714 6.2111 6.2628 6.2628 6.3750 6.4808 6.5134 7.6219 8.2749 8.7632 4.0034 0.7455 1.0865 0.3640 6.9668 7.1285 0.7278 5.1075 0.7153 2.7880 3.3211 4.0650 1.9988 3.2863 12.2171 3.0695 2.6095 1.0703 1.1081 29.8870 3.6865 4.5775 125.3728 45.4312 22.0949 177.3563 18.8496 22.6569 1.1338 48.4643 48.4605 7.7185 6.5762 3.5413 18.9466 42.7237 5.3676 5.4025 19.8531 25.2255 39.9122 0.0679 0.7314 19.8685 40.7632 18.3071 0.3410 3.1449 48.9884 23.1608 6.1685 19.4477 34.6451 0.1645 20.2223 84.3598 90.2738 0.5706 56.1988 23.2414 89.2740 16.9625 103.9356 60.7607 17.2095 105.4502 13.3369 41.7590 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