Gaussian 09 GINC-KIMIK2030 CBGUSER 000145289 EM64L-G09RevD.01 21-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 236.2055999999999 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,17,7,6,16,15,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:29SOO1NN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s1s5s7;s4;s4;s1s2;s3s5;s15s16;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12816.inp" -scrdir="/scratch/" chk=000145289.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145289 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 13 13 13 14 14 14 15 16 17 12 15 15 29 16 6 13 14 12 16 8 9 10 11 12 10 18 11 19 20 21 22 23 24 25 26 27 17 17 28 1.7532 1.7189 1.3785 0.9731 1.2285 1.4104 1.4493 1.4494 1.2959 1.3734 1.3949 1.3949 1.3949 1.3948 1.4858 1.3949 1.0863 1.3948 1.0864 1.0869 1.0857 1.095 1.0957 1.0959 1.0958 1.0959 1.0951 1.3342 1.4833 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 6 6 13 12 4 4 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 1 1 5 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 3 3 5 15 15 16 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 29 13 14 14 16 8 9 9 11 12 12 10 18 18 11 19 19 8 20 20 9 21 21 5 7 7 22 23 24 23 24 24 25 26 27 26 27 27 2 17 17 5 17 17 16 28 28 100.289 105.7471 120.4248 120.4135 119.1587 123.4828 120.0084 119.9956 119.996 119.9962 119.9887 120.0151 119.9914 121.8521 118.1534 120.0077 121.8475 118.144 120.01 121.2691 118.7204 119.9987 122.6811 117.2973 124.4536 116.382 119.1522 110.7572 111.1557 111.4735 107.4645 109.1413 106.6784 111.1229 111.4978 110.7643 106.6485 107.4831 109.1531 117.6648 122.3476 119.9815 123.3862 118.6771 117.7936 122.6282 120.789 116.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 29 29 13 13 14 14 6 6 6 14 14 14 6 6 6 13 13 13 16 16 12 12 4 4 9 9 4 4 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 18 18 6 6 19 19 1 1 2 2 3 3 5 5 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 16 16 16 16 12 12 15 15 15 15 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 12 12 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 17 5 7 2 17 1 17 8 9 8 9 22 23 24 22 23 24 25 26 27 25 26 27 1 7 3 17 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 1 5 1 5 7 20 7 20 7 21 7 21 16 28 16 28 15 28 15 28 -19.549 159.1662 -162.2246 18.6741 0.3437 179.4672 29.9927 -149.9865 -150.6479 29.3729 -79.4337 161.1724 42.2958 101.1989 -18.195 -137.0716 161.0373 42.2041 -79.5621 -19.5952 -138.4284 99.8054 -1.9605 179.3575 -156.9109 27.5016 -179.9893 0.6641 -0.0101 -179.3566 179.9984 0.3338 0.0192 -179.6454 0.0154 -179.7163 -179.9384 0.33 -0.0063 -178.2163 179.9475 1.7375 -148.7856 30.0013 31.2606 -149.9525 -0.0072 179.7313 179.3633 -0.8983 -0.011 178.2936 179.6659 -2.0295 1.4092 178.1656 -177.6719 -0.9154 156.7207 -20.1657 -27.4784 155.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7332 LenP2D= 23782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.41D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00352 0.00680 0.01042 0.01174 0.01474 0.01589 0.01720 0.01790 0.01990 0.02021 0.02136 0.02143 0.02157 0.02158 0.02165 0.02174 0.02223 0.02305 0.02558 0.03300 0.05844 0.07297 0.07320 0.07507 0.07557 0.14389 0.15811 0.15984 0.15991 0.16000 0.16001 0.16005 0.16048 0.16099 0.16167 0.16289 0.16592 0.17378 0.21250 0.22007 0.23156 0.23972 0.24447 0.24982 0.25005 0.25025 0.25323 0.25484 0.26080 0.28449 0.30396 0.32305 0.33952 0.34091 0.34152 0.34158 0.34181 0.34242 0.34587 0.34930 0.35185 0.35316 0.35346 0.35486 0.35737 0.38551 0.40180 0.42353 0.42815 0.45109 0.46509 0.47030 0.47452 0.48130 0.48766 0.51649 0.53223 0.57200 0.67581 0.92887 RFO step: Lambda=-1.12802189D-07. 1 2 3 0.00143585 0.00000303 0.00000000 0.00000146 0.00000024 0.00000024 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 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 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 3.67004 3.43444 2.62769 1.87439 2.39196 2.62747 2.78142 2.78011 2.44082 2.70645 2.71503 2.71269 2.69903 2.68853 2.76786 2.64010 2.06557 2.64618 2.06531 2.06819 2.07123 2.09370 2.08002 2.09356 2.07994 2.09416 2.09412 2.58432 2.77571 2.06744 1.70674 1.96188 2.09775 2.09832 2.08711 2.26184 2.11592 2.11639 2.05088 2.05518 2.06516 2.16285 2.11111 2.09998 2.07209 2.11048 2.09989 2.07282 2.11892 2.05854 2.10573 2.11980 2.10040 2.06298 2.13947 1.97758 2.16613 1.94873 1.90919 1.94774 1.88442 1.88732 1.88424 1.90959 1.94827 1.94880 1.88363 1.88386 1.88743 2.01441 2.18192 2.08685 2.08197 2.12885 2.07236 2.20401 2.06104 2.01813 0.00516 -3.13737 3.13847 -0.00454 -0.00985 3.13307 0.00377 -3.13796 -3.13640 0.00504 -1.06173 3.13673 1.05283 2.07846 -0.00628 -2.09017 3.13963 1.05591 -1.05921 -0.00055 -2.08427 2.08379 -0.00109 3.14154 3.13819 -0.00490 -3.14126 0.00126 0.00047 -3.14020 3.14118 -0.00025 -0.00056 3.14121 -0.00045 3.14107 3.14121 -0.00045 0.00036 -3.14036 -3.14131 0.00116 -3.13575 0.00490 0.00592 -3.13662 0.00003 -3.14149 3.14071 -0.00081 0.00015 3.14088 3.14157 -0.00088 -0.00005 3.14143 3.14008 -0.00162 -3.13754 0.00417 0.00559 -3.13589 -0.00001 -0.00002 0.00013 0.00002 0.00011 0.00000 -0.00004 -0.00004 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00006 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00043 0.00000 0.00009 0.00004 0.00006 0.00014 -0.00009 -0.00006 0.00009 -0.00012 0.00003 0.00006 -0.00002 0.00003 0.00007 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00004 0.00000 0.00004 0.00000 0.00005 0.00004 0.00012 -0.00001 0.00005 0.00006 -0.00009 0.00004 0.00005 -0.00003 -0.00009 0.00009 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00006 0.00008 0.00005 0.00006 -0.00011 0.00003 -0.00001 0.00001 -0.00009 -0.00003 0.00008 -0.00003 0.00002 0.00005 0.00009 -0.00012 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00007 0.00006 -0.00015 0.00013 0.00002 -0.00147 -0.00110 0.00080 0.00130 0.00223 0.00176 0.00023 0.00036 0.00012 0.00025 -0.00061 -0.00052 -0.00062 -0.00051 -0.00041 -0.00052 -0.00010 -0.00020 -0.00023 -0.00020 -0.00030 -0.00034 0.00103 0.00062 -0.00039 0.00001 -0.00003 0.00006 -0.00016 -0.00006 0.00006 0.00031 0.00019 0.00044 0.00018 0.00017 0.00015 0.00014 -0.00016 -0.00059 -0.00012 -0.00055 -0.00229 -0.00192 -0.00233 -0.00196 -0.00003 -0.00001 -0.00012 -0.00011 -0.00003 0.00039 -0.00028 0.00015 -0.00068 -0.00003 -0.00016 0.00050 0.00016 -0.00048 -0.00025 -0.00089 -0.00027 0.00005 0.00011 -0.00001 0.00007 -0.00011 0.00000 -0.00004 0.00008 0.00005 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00007 -0.00003 -0.00003 -0.00008 0.00018 -0.00006 -0.00012 -0.00011 0.00019 -0.00021 0.00002 -0.00003 0.00007 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00007 0.00009 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00009 0.00007 -0.00016 0.00004 0.00005 0.00007 -0.00004 -0.00002 -0.00011 0.00008 0.00002 0.00000 -0.00005 -0.00003 -0.00003 -0.00010 0.00009 0.00001 -0.00007 -0.00003 0.00009 -0.00012 -0.00004 0.00016 -0.00101 -0.00105 0.00044 0.00071 0.00137 0.00112 -0.00033 -0.00051 -0.00007 -0.00026 0.00037 0.00035 0.00041 0.00011 0.00010 0.00016 0.00007 0.00007 0.00008 0.00032 0.00032 0.00034 0.00026 0.00030 0.00081 0.00102 -0.00029 -0.00034 -0.00011 -0.00016 0.00026 0.00025 0.00008 0.00007 0.00014 0.00003 0.00015 0.00004 -0.00018 -0.00020 -0.00019 -0.00021 -0.00052 -0.00056 -0.00051 -0.00056 0.00000 0.00012 0.00005 0.00017 0.00007 0.00009 0.00008 0.00009 0.00033 -0.00005 0.00061 0.00023 -0.00113 -0.00076 -0.00135 -0.00098 -0.00069 0.00004 0.00020 0.00004 0.00013 0.00002 -0.00010 -0.00010 0.00017 -0.00007 0.00003 0.00003 -0.00002 0.00006 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00002 0.00004 0.00002 0.00005 -0.00004 0.00002 -0.00002 0.00009 -0.00002 -0.00007 -0.00013 0.00010 -0.00012 0.00002 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00007 0.00009 0.00000 -0.00004 0.00005 0.00000 -0.00007 0.00007 0.00014 0.00013 -0.00027 0.00007 0.00004 0.00008 -0.00012 -0.00005 -0.00003 0.00005 0.00004 0.00005 0.00003 -0.00014 -0.00004 -0.00008 0.00012 -0.00003 -0.00005 -0.00010 0.00015 -0.00028 0.00010 0.00018 -0.00248 -0.00215 0.00124 0.00202 0.00360 0.00287 -0.00010 -0.00016 0.00005 -0.00001 -0.00025 -0.00017 -0.00021 -0.00040 -0.00031 -0.00035 -0.00003 -0.00013 -0.00015 0.00012 0.00002 0.00000 0.00128 0.00093 0.00042 0.00103 -0.00033 -0.00028 -0.00027 -0.00023 0.00032 0.00056 0.00026 0.00051 0.00033 0.00020 0.00030 0.00017 -0.00033 -0.00078 -0.00031 -0.00076 -0.00281 -0.00248 -0.00284 -0.00251 -0.00002 0.00010 -0.00007 0.00006 0.00004 0.00048 -0.00020 0.00024 -0.00035 -0.00008 0.00045 0.00073 -0.00097 -0.00124 -0.00160 -0.00187 3.66935 3.43449 2.62789 1.87442 2.39210 2.62749 2.78132 2.78001 2.44098 2.70638 2.71505 2.71272 2.69901 2.68859 2.76790 2.64011 2.06557 2.64614 2.06533 2.06819 2.07124 2.09374 2.08006 2.09355 2.07998 2.09415 2.09416 2.58434 2.77575 2.06740 1.70676 1.96186 2.09784 2.09830 2.08704 2.26170 2.11602 2.11627 2.05090 2.05519 2.06520 2.16279 2.11110 2.09997 2.07212 2.11046 2.09982 2.07290 2.11892 2.05850 2.10577 2.11980 2.10033 2.06305 2.13961 1.97771 2.16587 1.94880 1.90923 1.94782 1.88429 1.88727 1.88421 1.90964 1.94832 1.94884 1.88366 1.88372 1.88739 2.01433 2.18204 2.08682 2.08192 2.12875 2.07251 2.20374 2.06114 2.01831 0.00268 -3.13952 3.13971 -0.00252 -0.00624 3.13595 0.00367 -3.13812 -3.13635 0.00504 -1.06197 3.13656 1.05263 2.07806 -0.00659 -2.09052 3.13960 1.05578 -1.05936 -0.00044 -2.08426 2.08379 0.00020 -3.14072 3.13861 -0.00387 -3.14159 0.00098 0.00020 -3.14042 3.14149 0.00032 -0.00029 -3.14147 -0.00013 3.14127 3.14151 -0.00028 0.00003 -3.14114 3.14157 0.00041 -3.13856 0.00241 0.00308 -3.13913 0.00001 -3.14138 3.14064 -0.00075 0.00019 3.14136 3.14137 -0.00064 -0.00040 3.14136 3.14054 -0.00089 -3.13851 0.00293 0.00400 -3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000021 0.009695 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.271701e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 13 13 13 14 14 14 15 16 17 12 15 15 29 16 6 13 14 12 16 8 9 10 11 12 10 18 11 19 20 21 22 23 24 25 26 27 17 17 28 1.9421 1.8174 1.3905 0.9919 1.2658 1.3904 1.4719 1.4712 1.2916 1.4322 1.4367 1.4355 1.4283 1.4227 1.4647 1.3971 1.0931 1.4003 1.0929 1.0944 1.096 1.1079 1.1007 1.1079 1.1007 1.1082 1.1082 1.3676 1.4688 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 12 15 6 6 13 12 4 4 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 1 1 5 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 3 3 5 15 15 16 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 29 13 14 14 16 8 9 9 11 12 12 10 18 18 11 19 19 8 20 20 9 21 21 5 7 7 22 23 24 23 24 24 25 26 27 26 27 27 2 17 17 5 17 17 16 28 28 97.7892 112.4075 120.1922 120.2249 119.5828 129.5938 121.2333 121.26 117.5067 117.7533 118.3247 123.922 120.9577 120.32 118.7223 120.9214 120.3149 118.7637 121.4052 117.9455 120.6493 121.4557 120.3441 118.2002 122.5825 113.3072 124.1103 111.6541 109.3885 111.5975 107.9692 108.1355 107.959 109.4115 111.6278 111.6577 107.924 107.9373 108.1419 115.4173 125.0148 119.5679 119.2882 121.9741 118.7376 126.2806 118.089 115.6304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 15 15 12 12 29 29 13 13 14 14 6 6 6 14 14 14 6 6 6 13 13 13 16 16 12 12 4 4 9 9 4 4 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 18 18 6 6 19 19 1 1 2 2 3 3 5 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 16 16 16 12 12 15 15 15 15 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 12 12 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 5 7 2 17 1 17 8 9 8 9 22 23 24 22 23 24 25 26 27 25 26 27 1 7 3 17 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 1 5 1 5 7 20 7 20 7 21 7 21 16 28 16 28 15 28 15 0.2954 -179.7581 179.8208 -0.2599 -0.5641 179.5118 0.2161 -179.7921 -179.7027 0.289 -60.8325 179.7211 60.3229 119.0868 -0.3596 -119.7578 179.8878 60.4992 -60.6882 -0.0316 -119.4202 119.3925 -0.0622 -180.0028 179.8048 -0.281 -179.9812 0.0721 0.0268 -179.92 179.9761 -0.0141 -0.0318 -180.022 -0.0258 179.9701 179.9782 -0.0258 0.0207 -179.9292 180.0164 0.0666 -179.665 0.2805 0.3393 -179.7152 0.002 -179.9939 179.9495 -0.0464 0.0083 179.9592 179.9986 -0.0505 -0.0027 179.9908 179.9136 -0.093 -179.7678 0.2387 0.3205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:13,14,10,11,8,9,17,7,6,16,15,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:29SOO1NN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s1s5s7;s4;s4;s1s2;s3s5;s15s16;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.656145 0.000000 4.237398 4.660746 0.000000 6.653809 9.138217 8.589715 0.000000 2.706284 4.262994 2.291827 6.417480 0.000000 5.293674 7.786895 7.238998 1.410447 5.035302 0.000000 2.756166 5.206921 4.672736 4.200303 2.400571 2.789856 0.000000 5.114708 7.438041 6.371611 2.429633 4.253021 1.394919 2.416167 0.000000 4.435250 7.013059 6.994551 2.429496 4.777433 1.394941 2.415909 2.416041 0.000000 3.993242 6.209787 5.031230 3.705291 2.879627 2.415972 1.394882 1.394927 2.789586 0.000000 3.075609 5.694126 5.800042 3.705246 3.609569 2.416109 1.394836 2.789895 1.394833 2.415920 0.000000 1.753249 3.951905 3.449935 5.686082 1.295895 4.275635 1.485779 3.776544 3.776551 2.494997 2.495289 0.000000 7.599801 9.936285 9.282454 1.449347 7.151671 2.482014 5.090159 2.912605 3.702966 4.284576 4.856589 6.540710 0.000000 7.343869 9.914054 9.485911 1.449448 7.348032 2.481961 5.089856 3.705379 2.909407 4.858227 4.282219 6.540250 2.499722 0.000000 1.718892 1.378490 3.527805 8.121583 2.898134 6.732762 4.029993 6.297961 6.037353 5.011870 4.680446 2.665525 8.938252 8.929236 0.000000 3.060545 3.732952 1.228528 7.785037 1.373408 6.396418 3.698931 5.615669 6.056040 4.233150 4.802158 2.351462 8.513436 8.690759 2.472669 0.000000 2.681175 2.349122 2.336280 8.491015 2.446644 7.084656 4.310783 6.428722 6.576469 5.052054 5.238962 2.846438 9.231851 9.382374 1.334175 1.483257 0.000000 6.058884 8.256391 6.862132 2.690262 4.899598 2.173770 3.387744 1.086325 3.412582 2.134457 3.875774 4.628526 2.646768 4.048041 7.107270 6.220554 7.112679 0.000000 5.005153 7.555989 7.878233 2.689947 5.702303 2.173774 3.387517 3.412600 1.086364 3.875531 2.134303 4.628664 4.044640 2.639251 6.687002 6.923340 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 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 N 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 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 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 0.74101 1.22739 0.97720 1.00667 1.08879 0.77517 1.79361 1.79878 1.80680 0.21040 0.20983 0.20887 0.65332 0.71738 0.81583 0.32941 0.55648 0.81071 1.13235 0.85935 0.95790 0.88995 1.17193 1.00294 1.27968 0.37439 0.19574 0.48226 1.13248 0.85919 0.97601 0.84267 1.27328 1.11375 1.00421 0.38056 0.27001 0.33805 1.15902 0.83127 0.80336 0.69663 0.93693 1.17394 1.00195 0.06947 0.35798 0.14238 1.15963 0.83034 0.88529 0.69843 1.02184 1.06714 0.88900 -0.01982 0.11375 0.26586 1.17439 0.81404 0.76966 0.28307 0.83520 0.90935 0.84343 -0.09475 -0.14177 0.13064 1.17426 0.81390 0.75259 0.38440 0.87548 0.91543 0.85286 -0.20797 -0.12054 0.04978 1.17428 0.81403 0.74821 0.52887 0.92999 0.88594 0.83997 0.05235 0.15652 0.23593 1.17428 0.81403 0.74725 0.52651 0.92875 0.88667 0.84156 0.06042 0.15878 0.23561 1.17437 0.81393 0.75488 0.56104 0.93449 0.89281 0.79662 0.10380 0.15868 0.19354 1.17434 0.81396 0.75038 0.56110 0.93541 0.89110 0.80939 0.05621 0.14917 0.20877 1.17446 0.81378 0.76774 0.64819 0.94446 0.85415 0.77544 0.03245 0.14475 0.27373 1.17422 0.81440 0.73471 0.69803 0.91969 0.93162 0.85660 0.20383 0.18526 0.14688 1.17422 0.81439 0.73470 0.69815 0.90785 0.92789 0.87203 0.19584 0.18129 0.16014 1.17435 0.81399 0.77548 0.41700 0.84397 0.91246 0.83808 0.06658 0.04607 0.21929 1.17442 0.81408 0.79375 0.26321 0.87819 0.88509 0.78351 0.12057 0.12700 0.16644 1.17426 0.81415 0.74821 0.48374 0.92818 0.89542 0.83969 0.19748 0.04413 0.22779 0.51894 0.23427 0.51956 0.23644 0.51480 0.21269 0.52016 0.24084 0.51800 0.25219 0.51512 0.25327 0.51475 0.23988 0.51508 0.25224 0.51465 0.23801 0.51825 0.25585 0.50532 0.20557 0.49322 0.14732 -7.6222 -5.2564 -1.3889 9.3625 -96.3524 -107.4525 -106.4522 -16.6317 -3.6789 -7.6415 7.0667 -4.0335 -3.0332 -16.6317 -3.6789 -7.6415 -231.1081 -15.5005 -0.4715 -22.5234 -38.1029 -18.7363 -16.3097 11.5361 -14.8021 -1.9411 -6424.7384 -964.6175 -361.2219 -37.2379 -38.3461 -120.9241 7.7686 3.4471 24.2445 -1373.5642 -1199.4320 -227.5110 -88.3582 -51.4998 23.1336 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 0 236.2055999999999 AuxInfo=1/0/N:13,14,10,11,8,9,17,7,6,16,15,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:29SOO1NN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s1s5s7;s4;s4;s1s2;s3s5;s15s16;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721383 0.000000 4.559281 4.774706 0.000000 6.797621 9.511329 8.663397 0.000000 2.853374 4.359128 2.329599 6.511666 0.000000 5.460729 8.161268 7.346740 1.390395 5.150180 0.000000 2.857981 5.429249 4.755032 4.270817 2.436276 2.880422 0.000000 5.315008 7.880215 6.283606 2.463539 4.269853 1.436730 2.464007 0.000000 4.475500 7.193795 7.215702 2.462780 4.898628 1.435495 2.462550 2.455587 0.000000 4.209449 6.637416 4.929151 3.737762 2.872836 2.465986 1.428264 1.397082 2.819385 0.000000 3.086565 5.807803 6.063660 3.739762 3.736377 2.467250 1.422707 2.819558 1.400296 2.440594 0.000000 1.942102 4.157140 3.559543 5.734190 1.291625 4.343935 1.464691 3.780008 3.825374 2.484028 2.548574 0.000000 7.898375 10.569866 9.107807 1.471863 7.145759 2.481518 5.170191 2.875913 3.809851 4.272943 4.948476 6.584474 0.000000 7.340132 10.050512 9.797513 1.471168 7.552383 2.481317 5.169904 3.810434 2.876231 4.947064 4.276483 6.611962 2.543366 0.000000 1.817429 1.390512 3.664492 8.386479 2.970649 7.010513 4.190187 6.603241 6.179766 5.316011 4.779658 2.833999 9.360039 9.055970 0.000000 3.293652 3.777849 1.265772 7.943067 1.432191 6.578286 3.810620 5.688783 6.256302 4.292626 5.013266 2.465247 8.563012 8.963986 2.530815 0.000000 2.832935 2.383374 2.393474 8.709108 2.496306 7.319185 4.440725 6.649980 6.726236 5.272518 5.364334 2.976041 9.506552 9.562327 1.367564 1.468841 0.000000 6.297493 8.782798 6.671453 2.720573 4.896561 2.201034 3.442781 1.093054 3.456100 2.148099 3.912399 4.632008 2.527300 4.186174 7.463938 6.259864 7.363490 0.000000 5.000087 7.660535 8.181361 2.719716 5.852337 2.199748 3.440615 3.456129 1.092914 3.912102 2.151312 4.697563 4.185918 2.527878 6.786278 7.160033 7.485525 4.377818 0.000000 4.573296 6.711361 4.200116 4.629951 2.511712 3.461591 2.168599 2.169926 3.913647 1.094441 3.425420 2.655755 4.916042 5.929500 5.333110 3.807918 5.007993 2.480350 5.006219 0.000000 2.579983 5.216494 6.347204 4.608361 4.094583 3.447080 2.191108 3.915419 2.147716 3.443986 1.096045 2.806781 5.913010 4.885402 4.389515 5.181822 5.225893 5.008346 2.444157 4.342464 0.000000 7.991845 10.606327 8.858682 2.144153 7.009538 2.820359 5.216838 2.868924 4.179252 4.193950 5.175944 6.564028 1.107937 3.282453 9.359240 8.396360 9.411345 2.326307 4.677693 4.700850 6.180553 0.000000 8.844647 11.541068 10.207447 2.110348 8.226992 3.384029 6.184882 3.960109 4.573082 5.356101 5.823816 7.620378 1.100701 2.574877 10.364376 9.648651 10.562884 3.615188 4.732700 6.016718 6.717743 1.786481 0.000000 7.981801 10.598116 8.853397 2.143400 7.003785 2.816054 5.210038 2.864257 4.174025 4.188062 5.169506 6.556734 1.107865 3.285888 9.351293 8.390340 9.404797 2.324640 4.673272 4.695445 6.174211 1.794161 1.786308 0.000000 8.432210 11.145650 10.729150 2.110001 8.525844 3.383941 6.184698 4.573506 3.960339 5.821903 5.359494 7.640303 2.574991 1.100659 10.135566 9.949054 10.604977 4.732746 3.615777 6.738580 5.986060 3.343118 2.130570 3.349669 0.000000 7.158492 9.828050 9.882043 2.143408 7.609177 2.817741 5.212536 4.175944 2.868273 5.170581 4.195445 6.600598 3.284445 1.108183 8.902069 8.989104 9.490092 4.673717 2.329284 6.188045 4.666147 3.756146 3.348235 4.165561 1.786135 0.000000 7.156184 9.828336 9.887534 2.143761 7.613737 2.819452 5.214783 4.180038 2.867307 5.174530 4.195562 6.602869 3.284580 1.108161 8.903203 8.993587 9.493575 4.679194 2.324328 6.192887 4.665209 4.164139 3.344622 3.760797 1.786269 1.794672 0.000000 3.818252 2.580426 2.613819 9.788288 3.456562 8.399417 5.524658 7.685893 7.820145 6.297338 6.456118 4.060758 10.553403 10.655424 2.115676 2.178224 1.094043 8.353023 8.571867 5.943461 6.285572 10.431228 11.618201 10.425568 11.695945 10.578925 10.583451 0.000000 2.649672 0.991882 5.608093 9.371768 4.861637 8.067611 5.501459 7.962685 6.971513 6.816921 5.632072 4.401677 10.526209 9.771235 1.992197 4.518536 3.226063 8.931411 7.305747 7.043584 4.886162 10.623357 11.446991 10.615676 10.871850 9.494241 9.494227 3.555010 0.000000 1.0603797 0.1817086 0.1554361 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= 195 196 196 196 196 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8515 NPrTT= 43170 LenC2= 7268 LenP2D= 23467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.38D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1120.97541772698 -1120.90295170432 0.072466022667 -1120.83572067808 0.067231026238 -1120.60463808794 0.231082590137 -1121.39907604623 -0.794437958287 -1121.37236467525 0.026711370973 -1121.39162355765 -0.019258882394 -1121.40820935409 -0.016585796439 -1121.41120991032 -0.003000556233 -1121.41122211671 -0.000012206391 -1121.41123135368 -0.000009236967 -1121.41133171872 -0.000100365040 -1121.41133133544 0.000000383283 -1121.41133196138 -0.000000625949 -1121.41133208457 -0.000000123186 -1121.41133213015 -0.000000045577 -1121.41133213281 -0.000000002663 -1121.41133213308 -0.000000000267 -1121.41133213312 -0.000000000040 -1121.41133213314 -0.000000000021 -1121.41133213 20 1.118262978346e+03 -5.110613424021e+03 1.632085327873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99879688e+00 -2.06802574e+00 -5.46432178e-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 16 8 8 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 -0.030453919 -0.061238337 0.012850317 0.004385890 -0.002202579 0.001077933 0.017563564 0.050159523 0.021574280 0.011456743 -0.000057658 0.001075237 -0.024459027 0.009132457 0.000560515 -0.043975287 -0.000782367 -0.001808223 0.034688114 -0.010041333 0.003988037 0.014931373 0.014313716 -0.013018747 0.011653236 -0.015227621 0.014591987 -0.008483712 0.013764718 -0.008015807 -0.013587667 -0.009717782 0.005128960 -0.037746135 0.036749163 -0.001815943 -0.002163482 0.005746588 -0.001306486 -0.002172482 -0.005400755 0.000907691 0.035195173 0.008534762 -0.010401800 0.028051204 -0.032032524 -0.021881876 0.003511568 0.025163285 0.001676976 -0.004723845 0.002344166 -0.001951284 -0.005176956 -0.002283033 0.001491780 0.006174127 0.002540081 0.000904875 0.006779141 -0.004416614 0.001689988 -0.002638059 0.011138669 -0.003886896 -0.004191465 -0.002989094 0.002027230 0.004438998 0.000322595 -0.005183220 -0.004029643 0.002939772 -0.002317832 0.004031210 -0.000208167 0.005403238 -0.002875356 -0.011461311 0.003484445 0.003832333 0.000714104 -0.001281225 -0.000015640 -0.025504422 -0.005564149 0.061238337 0.016110336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.45066015302 -1121.45071066832 -0.000050515302 -1121.45071013295 0.000000535372 -1121.45071105251 -0.000000919560 -1121.45071110963 -0.000000057117 -1121.45071116338 -0.000000053752 -1121.45071116529 -0.000000001908 -1121.45071116542 -0.000000000131 -1121.45071116544 -0.000000000025 -1121.45071116548 -0.000000000036 -1121.45071117 10 1.116926532904e+03 -5.052998041953e+03 1.604270764423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 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 V V V V V V V V V V V V V V V V V V V V V V V V 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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22.740494 22.776675 31.526707 31.531201 41.473232 41.577875 191.786412 121.095708 29.116578 29.117262 22.047282 22.043405 15.957343 15.958043 15.955446 15.957125 15.957696 15.957693 15.953610 15.954237 15.954271 15.954128 15.954259 15.953776 18.391974 17.452260 17.460176 17.470934 2.592623 2.493905 1.836868 2.086851 1.554062 2.049246 1.730594 1.505667 1.900211 1.560852 1.663861 1.875743 1.766434 1.498932 1.618017 1.374171 1.527117 1.656521 1.517566 1.630062 1.009376 1.331016 1.386458 1.508434 1.275419 1.232805 0.997837 1.311782 1.651294 1.483658 1.316564 2.217859 1.223046 1.975684 2.001993 1.387151 1.524638 1.601987 1.779194 1.213189 2.040250 1.894366 2.418967 1.577791 1.847349 1.839976 1.474271 1.973360 1.703395 2.660196 1.974096 1.474720 2.085242 1.144737 1.230821 1.128720 1.810844 1.359545 1.838509 1.341036 0.726263 1.259727 1.690244 1.835168 1.405523 1.384924 1.211010 1.464577 1.561101 1.427831 1.452560 1.681500 1.588848 2.065435 1.305371 1.616227 1.295009 1.689115 2.155526 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12123 -18.82364 -18.72820 -14.05018 -14.00794 -10.01433 -9.99956 -9.99821 -9.96863 -9.95033 -9.94925 -9.92794 -9.92537 -9.91780 -9.91745 -9.91509 -9.91027 -7.72287 -5.74515 -5.74064 -5.73358 -1.00408 -0.93606 -0.89221 -0.86320 -0.78628 -0.74631 -0.71807 -0.69930 -0.68504 -0.67666 -0.63712 -0.59879 -0.57465 -0.56228 -0.53601 -0.50313 -0.48943 -0.46628 -0.45941 -0.44687 -0.43638 -0.42096 -0.41227 -0.39477 -0.39238 -0.39181 -0.38530 -0.37874 -0.36383 -0.36230 -0.35971 -0.34803 -0.34355 -0.33559 -0.31892 -0.31039 -0.30806 -0.26377 -0.25215 -0.24023 -0.22355 -0.20639 -0.19503 -0.18652 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 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 N 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 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 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 0.74108 1.22728 0.97882 1.00593 1.08869 0.83155 1.79017 1.79823 1.80639 0.21165 0.21101 0.20985 0.59812 0.69431 0.79755 0.37716 0.67658 0.86770 1.13232 0.85942 0.95196 0.89469 1.15244 1.03769 1.26078 0.37984 0.24291 0.46523 1.13255 0.85913 0.97824 0.86069 1.29706 1.06828 0.99703 0.41604 0.26929 0.34636 1.15909 0.83120 0.81017 0.70375 0.94657 0.97708 1.16680 0.07738 0.10275 0.37240 1.15963 0.83041 0.87825 0.71116 1.00534 1.03920 0.92158 0.01701 0.12796 0.25977 1.17444 0.81408 0.76951 0.31919 0.83448 0.92362 0.80227 -0.08382 -0.10978 0.13773 1.17428 0.81394 0.74926 0.42289 0.87355 0.91026 0.84752 -0.21117 -0.22563 0.14496 1.17431 0.81408 0.74553 0.54434 0.92451 0.89598 0.81741 0.03194 0.13613 0.25369 1.17430 0.81408 0.74485 0.54108 0.91981 0.89614 0.82242 0.04427 0.13974 0.25674 1.17441 0.81393 0.75537 0.58409 0.93197 0.91023 0.75751 0.10410 0.15929 0.20311 1.17439 0.81395 0.75109 0.58012 0.92966 0.90654 0.77329 0.05253 0.12955 0.21865 1.17467 0.81372 0.76659 0.69543 0.92468 0.79814 0.76253 0.00107 0.18472 0.23165 1.17425 0.81438 0.73385 0.70864 0.90463 0.84486 0.93786 0.19487 0.12963 0.20106 1.17425 0.81439 0.73379 0.70819 0.90518 0.84843 0.93391 0.19669 0.13247 0.19785 1.17456 0.81398 0.77165 0.49093 0.79437 0.87644 0.82423 0.02037 0.07452 0.22462 1.17454 0.81413 0.79403 0.27637 0.84327 0.87474 0.77446 0.12662 0.10946 0.17065 1.17428 0.81421 0.74822 0.48543 0.93746 0.87405 0.84056 0.15019 0.05067 0.21047 0.51691 0.23799 0.51736 0.24137 0.50960 0.20458 0.51570 0.25256 0.51017 0.24731 0.51294 0.26566 0.51018 0.24701 0.51291 0.26416 0.51028 0.24913 0.51032 0.24932 0.50121 0.22503 0.47665 0.15153 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 S O O 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 0.087918 -0.377279 -0.224678 -0.147206 0.049691 0.418279 0.500153 -0.337909 -0.353430 -0.394007 -0.329761 -0.353206 -0.644034 -0.645158 -0.065670 0.041732 -0.285545 0.245097 0.241264 0.285819 0.231738 0.242513 0.221402 0.242810 0.222934 0.240590 0.240367 0.273760 0.371816 0.00000 -3.58018800e+00 -1.93464744e+00 9.02178916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0999 -4.9174 2.2931 10.5947 -86.7573 -105.0841 -110.9393 -18.1454 8.2507 -1.4764 14.1696 -4.1572 -10.0124 -18.1454 8.2507 -1.4764 -269.1462 -8.8347 28.2618 -34.1827 -43.5956 36.9508 -9.0217 6.2511 32.9936 18.3505 -6455.0502 -1084.3617 -312.6107 -58.2018 127.7421 -89.1186 185.3531 50.7002 205.9879 -1361.2919 -1296.7227 -243.3019 46.5051 110.5308 3.9787 0 -1121.4507112 6.392E-9 4.285E-5 10.5347591,-3.0907581,-7.444001,-13.4906954,6.1342242,-1.0976625 C01 [X(C12H12N2O2S1)] -3.580188 -1.9346474 0.9021789 @ 0.000025444 -0.000009084 0.000033191 0.000111644 -0.000057683 0.000047835 0.000026058 0.000098481 -0.000043051 0.000005519 -0.000010170 0.000003720 -0.000015709 0.000049635 -0.000009976 -0.000019396 0.000028753 -0.000009619 0.000027678 0.000039356 -0.000043240 0.000009043 0.000000551 0.000002397 0.000048645 -0.000016071 0.000021110 -0.000010493 -0.000007530 0.000001441 -0.000055177 -0.000014182 0.000017482 -0.000015846 -0.000054325 0.000031416 0.000027161 -0.000066984 0.000020058 0.000029657 0.000064526 -0.000000013 -0.000195080 0.000095023 -0.000052248 -0.000019614 -0.000146938 0.000078447 0.000103855 0.000059183 -0.000040077 -0.000001690 -0.000005430 -0.000012506 -0.000010371 -0.000003170 -0.000008543 0.000004287 -0.000001225 0.000001589 0.000012459 -0.000004362 -0.000016459 -0.000005804 0.000006617 0.000002259 -0.000012172 0.000010535 0.000001531 -0.000011231 0.000009784 0.000004276 -0.000013609 -0.000010579 -0.000004158 -0.000007612 -0.000005498 -0.000007348 -0.000009742 -0.000005506 -0.000000203 -0.000012295 -0.000026961 -0.000006663 -0.000015608 -0.000016745 -0.000012647 236.2055999999999 AuxInfo=1/0/N:13,14,10,11,8,9,17,7,6,16,15,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:29SOO1NN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s1s5s7;s4;s4;s1s2;s3s5;s15s16;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000145289 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,17,7,6,16,15,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:29SOO1NN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s1s5s7;s4;s4;s1s2;s3s5;s15s16;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21281.inp" -scrdir="/scratch/" chk=000145289-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 000145289 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 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 (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| 0.000233 0.000056 0.023033 0.006332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.3500569688 202 468 202 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:13,14,10,11,8,9,17,7,6,16,15,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:29SOO1NN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s1s5s7;s4;s4;s1s2;s3s5;s15s16;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721382 0.000000 4.559280 4.774706 0.000000 6.797622 9.511329 8.663397 0.000000 2.853374 4.359128 2.329599 6.511667 0.000000 5.460730 8.161268 7.346740 1.390395 5.150181 0.000000 2.857981 5.429249 4.755032 4.270817 2.436277 2.880422 0.000000 5.315008 7.880215 6.283606 2.463539 4.269853 1.436730 2.464007 0.000000 4.475501 7.193795 7.215702 2.462779 4.898628 1.435495 2.462549 2.455586 0.000000 4.209450 6.637416 4.929151 3.737761 2.872837 2.465986 1.428265 1.397081 2.819384 0.000000 3.086566 5.807803 6.063660 3.739762 3.736377 2.467250 1.422707 2.819558 1.400296 2.440594 0.000000 1.942102 4.157140 3.559543 5.734190 1.291625 4.343935 1.464691 3.780008 3.825374 2.484028 2.548574 0.000000 7.898375 10.569866 9.107808 1.471863 7.145760 2.481518 5.170192 2.875913 3.809851 4.272943 4.948476 6.584475 0.000000 7.340133 10.050512 9.797513 1.471168 7.552384 2.481317 5.169904 3.810434 2.876231 4.947064 4.276483 6.611962 2.543366 0.000000 1.817429 1.390512 3.664492 8.386479 2.970649 7.010513 4.190187 6.603241 6.179766 5.316012 4.779658 2.833999 9.360039 9.055970 0.000000 3.293652 3.777848 1.265772 7.943067 1.432191 6.578286 3.810620 5.688783 6.256302 4.292627 5.013266 2.465247 8.563012 8.963986 2.530815 0.000000 2.832934 2.383374 2.393474 8.709107 2.496306 7.319185 4.440725 6.649980 6.726235 5.272518 5.364334 2.976041 9.506552 9.562327 1.367563 1.468841 0.000000 6.297494 8.782798 6.671452 2.720574 4.896562 2.201034 3.442781 1.093053 3.456099 2.148099 3.912399 4.632008 2.527301 4.186175 7.463938 6.259863 7.363490 0.000000 5.000088 7.660536 8.181361 2.719715 5.852337 2.199747 3.440614 3.456128 1.092915 3.912102 2.151312 4.697563 4.185917 2.527878 6.786279 7.160033 7.485525 4.377818 0.000000 4.573296 6.711361 4.200116 4.629950 2.511712 3.461591 2.168599 2.169925 3.913646 1.094440 3.425420 2.655756 4.916042 5.929499 5.333110 3.807918 5.007994 2.480349 5.006218 0.000000 2.579984 5.216494 6.347204 4.608361 4.094583 3.447080 2.191108 3.915419 2.147716 3.443986 1.096045 2.806781 5.913010 4.885402 4.389515 5.181822 5.225893 5.008346 2.444158 4.342464 0.000000 7.991845 10.606326 8.858682 2.144153 7.009538 2.820358 5.216837 2.868924 4.179252 4.193950 5.175944 6.564028 1.107938 3.282453 9.359240 8.396360 9.411345 2.326307 4.677692 4.700850 6.180553 0.000000 8.844647 11.541068 10.207447 2.110348 8.226993 3.384029 6.184882 3.960110 4.573082 5.356100 5.823816 7.620378 1.100701 2.574877 10.364376 9.648651 10.562884 3.615188 4.732699 6.016718 6.717743 1.786482 0.000000 7.981802 10.598116 8.853397 2.143400 7.003786 2.816054 5.210037 2.864257 4.174024 4.188062 5.169506 6.556734 1.107866 3.285887 9.351293 8.390340 9.404797 2.324640 4.673271 4.695445 6.174211 1.794162 1.786309 0.000000 8.432210 11.145650 10.729149 2.110001 8.525844 3.383940 6.184697 4.573506 3.960339 5.821902 5.359494 7.640302 2.574991 1.100659 10.135566 9.949054 10.604977 4.732745 3.615776 6.738579 5.986060 3.343118 2.130570 3.349669 0.000000 7.158492 9.828050 9.882042 2.143408 7.609177 2.817741 5.212536 4.175944 2.868273 5.170581 4.195445 6.600598 3.284446 1.108183 8.902069 8.989104 9.490091 4.673717 2.329283 6.188045 4.666146 3.756146 3.348235 4.165561 1.786134 0.000000 7.156185 9.828336 9.887534 2.143761 7.613737 2.819452 5.214783 4.180038 2.867307 5.174530 4.195562 6.602869 3.284580 1.108161 8.903204 8.993587 9.493575 4.679194 2.324327 6.192887 4.665209 4.164139 3.344622 3.760796 1.786268 1.794671 0.000000 3.818251 2.580425 2.613819 9.788287 3.456561 8.399416 5.524657 7.685893 7.820145 6.297338 6.456118 4.060758 10.553403 10.655424 2.115675 2.178224 1.094043 8.353022 8.571866 5.943461 6.285571 10.431227 11.618201 10.425567 11.695945 10.578924 10.583451 0.000000 2.649672 0.991882 5.608092 9.371768 4.861637 8.067611 5.501459 7.962685 6.971513 6.816922 5.632072 4.401676 10.526210 9.771235 1.992197 4.518536 3.226063 8.931411 7.305747 7.043584 4.886163 10.623357 11.446991 10.615677 10.871849 9.494241 9.494228 3.555009 0.000000 C12H12N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:13,14,10,11,8,9,17,7,6,16,15,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:29SOO1NN2C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s4;;s6;s6;s7s8;s7s9;s1s5s7;s4;s4;s1s2;s3s5;s15s16;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0603798 0.1817086 0.1554361 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= 8515 NPrTT= 43170 LenC2= 7268 LenP2D= 23467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.38D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1121.03318446861 -1119.65331736574 1.379867102872 -1120.94459439940 -1.291277033661 -1121.37335313764 -0.428758738238 -1121.39581848810 -0.022465350457 -1121.44546338256 -0.049644894467 -1121.44913835643 -0.003674973866 -1121.45045182578 -0.001313469353 -1121.45062714038 -0.000175314598 -1121.45063671258 -0.000009572199 -1121.45071053838 -0.000073825800 -1121.45070963339 0.000000904993 -1121.45071096266 -0.000001329275 -1121.45071097620 -0.000000013542 -1121.45071103073 -0.000000054530 -1121.45071103512 -0.000000004388 -1121.45071103558 -0.000000000453 -1121.45071103562 -0.000000000046 -1121.45071103563 -0.000000000009 -1121.45071104 19 1.116926504121e+03 -5.052998231546e+03 1.604270959420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 1.33D+03 3.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 4.13D+02 4.34D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 2.37D+00 1.69D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 2.18D-03 4.09D-03. 70 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 5.53D-07 5.89D-05. 18 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 4.92D-11 8.16D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 6.78D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.380 9.441 191.057 0.058 0.049 73.280 683.961 67.006 529.371 0.205 0.473 111.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485S 2017-07-21T19:14:42.000+02:00 -88.12123 -18.82363 -18.72820 -14.05017 -14.00794 -10.01433 -9.99955 -9.99821 -9.96864 -9.95033 -9.94925 -9.92794 -9.92537 -9.91779 -9.91745 -9.91509 -9.91026 -7.72287 -5.74515 -5.74064 -5.73358 -1.00408 -0.93606 -0.89221 -0.86320 -0.78628 -0.74631 -0.71806 -0.69930 -0.68504 -0.67666 -0.63711 -0.59878 -0.57465 -0.56227 -0.53601 -0.50312 -0.48943 -0.46628 -0.45941 -0.44687 -0.43638 -0.42096 -0.41227 -0.39477 -0.39238 -0.39181 -0.38530 -0.37874 -0.36383 -0.36230 -0.35971 -0.34802 -0.34355 -0.33559 -0.31892 -0.31039 -0.30806 -0.26378 -0.25215 -0.24022 -0.22356 -0.20639 -0.19502 -0.18651 -0.09792 -0.06097 -0.04706 -0.03985 -0.00544 0.00314 0.03966 0.05036 0.06352 0.06466 0.07778 0.08635 0.10729 0.11478 0.11870 0.12223 0.12347 0.14149 0.14718 0.15285 0.16640 0.17299 0.18920 0.19547 0.19722 0.19854 0.20561 0.22175 0.22779 0.23900 0.24906 0.26964 0.27454 0.28723 0.30081 0.30159 0.30685 0.31756 0.31907 0.32310 0.33128 0.33347 0.33908 0.34823 0.35486 0.35690 0.36328 0.36596 0.37228 0.37544 0.38394 0.39620 0.39804 0.40971 0.42123 0.42250 0.42640 0.43846 0.44976 0.46190 0.46957 0.49509 0.49821 0.51110 0.52555 0.55491 0.56847 0.57803 0.58651 0.59902 0.61512 0.61943 0.64039 0.65036 0.66035 0.66308 0.67171 0.67331 0.73808 0.73897 0.74693 0.77920 0.78343 0.78729 0.82001 0.83786 0.86574 0.88129 0.89347 0.90827 0.92140 0.93860 0.96905 0.98986 0.99748 1.00852 1.02496 1.03618 1.03747 1.07530 1.08208 1.08283 1.10775 1.11377 1.15045 1.17787 1.21018 1.28036 1.29053 1.31925 1.35891 1.44583 1.46188 1.53333 1.64556 1.73601 5.09710 5.14005 5.30061 7.51159 22.26156 22.34144 22.49925 22.50574 22.51975 22.54974 22.56311 22.59173 22.67529 22.69222 22.74050 22.77668 31.52671 31.53120 41.47323 41.57788 191.78641 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 S O O 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 0.087972 -0.377289 -0.224694 -0.147236 0.049728 0.418236 0.500206 -0.337850 -0.353463 -0.393972 -0.329848 -0.353364 -0.643958 -0.645174 -0.065634 0.041768 -0.285506 0.245102 0.241232 0.285825 0.231718 0.242522 0.221370 0.242818 0.222933 0.240604 0.240385 0.273756 0.371812 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 S O O N N C C C C C C C C C C C C 0.087972 -0.005477 -0.224694 -0.147236 0.049728 0.418236 0.500206 -0.092748 -0.112231 -0.108147 -0.098130 -0.353364 0.062752 0.058748 -0.065634 0.041768 -0.011750 0.00000 -3.50123945e+00 -2.26223857e+00 5.20449068e-03 3.55380317e+02 9.44071011e+00 1.91057106e+02 5.76295918e-02 4.88439305e-02 7.32803557e+01 -6.5370 -5.0620 -0.0015 0.0009 0.0013 6.8245 29.8887 37.5604 57.0194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8413 37.5539 57.0068 80.7035 84.7592 119.6541 130.8715 175.0694 192.3234 197.7439 216.0541 221.9331 279.8781 298.6929 329.2009 345.0483 363.9005 417.6057 421.5200 451.0993 474.4548 498.8664 507.9047 528.8481 555.2715 593.8928 616.9020 640.1396 683.2821 704.3976 727.6984 743.0205 800.3530 834.6100 842.1935 853.3081 862.1141 940.2752 944.5004 992.6967 993.0439 1056.6574 1105.0143 1113.0677 1118.0613 1138.1307 1145.5598 1167.2735 1195.0919 1210.3536 1253.8736 1255.1304 1297.3818 1321.6695 1370.1258 1378.3959 1432.5038 1455.1535 1460.1543 1467.0406 1479.4624 1490.0913 1502.7024 1524.2954 1534.0551 1550.1362 1613.1559 1632.2110 1659.4193 2952.8303 2959.8850 3022.5815 3026.9232 3104.6359 3114.6174 3132.2155 3155.2325 3170.4391 3175.5878 3176.2522 3542.5405 4.3306 6.3154 6.0439 2.2843 6.1772 2.2558 2.2301 5.0546 1.1414 5.9570 4.7914 3.0556 1.1751 6.2766 3.8258 6.7291 7.8465 2.9696 3.8490 8.7424 4.3746 3.1248 7.0155 4.4782 4.5651 4.2296 7.3465 6.6513 8.4114 4.8330 5.7667 3.7747 1.3326 1.6890 6.1970 1.5189 6.4874 3.1220 1.3820 1.3519 2.8472 1.5127 1.2372 1.3292 2.6894 1.9060 1.9117 1.6852 1.5917 1.4856 2.7939 2.5613 1.9056 1.3898 3.1222 4.2426 1.2148 2.5077 1.3630 1.0392 1.0448 1.1242 1.1706 3.8633 4.4867 5.7080 8.5928 6.3186 8.7466 1.0367 1.0390 1.1003 1.1025 1.0969 1.0949 1.0886 1.0879 1.0935 1.0904 1.0960 1.0662 0.0023 0.0052 0.0116 0.0088 0.0261 0.0190 0.0225 0.0913 0.0249 0.1372 0.1318 0.0887 0.0542 0.3299 0.2443 0.4720 0.6122 0.3051 0.4029 1.0481 0.5802 0.4582 1.0663 0.7379 0.8293 0.8789 1.6473 1.6058 2.3138 1.4129 1.7992 1.2278 0.5030 0.6932 2.5898 0.6516 2.8409 1.6263 0.7264 0.7849 1.6543 0.9951 0.8901 0.9703 1.9808 1.4547 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