Gaussian 09 GINC-KIMIK2068 CBGUSER 000261829 EM64L-G09RevD.01 8-Mar-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,9,4,8,3,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:28ON2C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s3;s3;s2;s5;s6;s7;s8;s9s12;s10s11;s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13681.inp" -scrdir="/scratch/" chk=000261829.chk nprocshared=4 mem=3GB #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 000261829 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 4 5 5 8 4 6 7 16 17 9 10 18 11 19 12 15 13 20 14 21 14 22 13 23 24 25 26 27 28 1.4768 1.3596 1.3644 1.3685 1.5012 1.4028 1.4028 1.1047 1.1047 1.4146 1.3976 1.0892 1.3976 1.0892 1.4064 1.4925 1.3899 1.0846 1.3987 1.0887 1.3987 1.0887 1.4018 1.0846 1.0911 1.0886 1.1026 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 6 1 1 1 3 3 16 1 1 2 3 3 10 3 3 11 2 2 12 5 5 13 6 6 14 7 7 14 8 8 13 9 9 12 10 10 11 8 8 8 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 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 14 14 14 15 15 15 15 15 15 5 8 6 7 7 3 16 17 16 17 17 2 9 9 10 18 18 11 19 19 12 15 15 13 20 20 14 21 21 14 22 22 13 23 23 12 24 24 11 25 25 26 27 28 27 28 28 117.3175 117.1985 120.0697 120.0706 119.8597 103.1643 108.1188 108.1204 113.8337 113.8366 109.3143 119.6154 115.8798 124.5049 119.9534 120.0449 120.0001 119.9532 120.0461 119.9991 121.904 116.6553 121.4407 116.7778 120.2489 122.9733 120.1267 119.8735 119.9995 120.1268 119.8734 119.9994 119.2921 120.2947 120.4132 120.3227 119.9187 119.7586 119.9759 120.0119 120.0119 112.073 111.2266 111.2289 107.1742 107.1756 107.7268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 8 8 5 5 6 6 6 7 7 7 4 4 7 7 4 4 6 6 1 1 2 2 3 3 18 18 3 3 19 19 2 2 15 15 2 2 2 12 12 12 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 5 5 5 5 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 3 16 17 2 9 1 9 12 15 1 16 17 1 16 17 10 18 10 18 11 19 11 19 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 26 27 28 26 27 28 12 24 12 24 11 25 11 25 10 25 10 25 9 24 9 24 -179.9928 59.1318 -59.1134 -0.0046 179.9992 -179.9973 -0.0014 -0.0001 -179.9979 -89.9475 26.9554 153.1463 90.0764 -153.0208 -26.8298 -179.26 1.2025 0.7161 -178.8213 179.2592 -1.2017 -0.717 178.8221 179.9979 -0.0024 0.0019 -179.9984 -0.2431 179.9549 179.2945 -0.5074 0.2449 -179.9538 -179.2945 0.5069 0.0011 -179.9989 179.9987 -0.0013 -0.0304 119.9249 -119.9892 179.9718 -60.0729 60.013 -0.0008 179.9991 179.9995 -0.0006 -0.2304 179.9714 179.5713 -0.2269 0.2296 -179.9723 -179.5716 0.2266 -0.0006 179.9995 179.9994 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6069 LenP2D= 20214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.04D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00675 0.00750 0.00865 0.01508 0.01540 0.01980 0.02031 0.02039 0.02065 0.02074 0.02075 0.02083 0.02099 0.02103 0.02109 0.02114 0.02115 0.02120 0.02141 0.02157 0.02226 0.06507 0.07203 0.07282 0.07399 0.11258 0.13712 0.14567 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16027 0.21376 0.22000 0.22005 0.22073 0.22236 0.23631 0.24429 0.24970 0.25000 0.25011 0.28990 0.32238 0.33169 0.33243 0.33329 0.33433 0.33758 0.33776 0.34705 0.34896 0.34904 0.34963 0.34974 0.35000 0.35435 0.35452 0.37418 0.39811 0.41649 0.41654 0.42652 0.44206 0.44673 0.45326 0.45877 0.45962 0.46406 0.47067 0.52615 0.54151 RFO step: Lambda=-1.80134095D-06. 1 2 3 0.00143205 0.00000149 0.00000000 0.00000050 0.00000008 0.00000008 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 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 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 2.83288 2.62666 2.56459 2.59196 2.85132 2.67894 2.67892 2.08772 2.08764 2.68213 2.66962 2.07272 2.66956 2.07275 2.67493 2.86408 2.65730 2.06478 2.67327 2.07078 2.67326 2.07077 2.67884 2.06810 2.06986 2.07114 2.08070 2.09011 2.09009 2.03122 2.06902 2.10420 2.10329 2.07569 1.87174 1.88909 1.88933 1.96372 1.96321 1.88422 2.08430 2.03688 2.16201 2.10555 2.08388 2.09375 2.10569 2.08382 2.09366 2.12104 2.03750 2.12464 2.04561 2.09362 2.14396 2.09460 2.09375 2.09484 2.09448 2.09381 2.09489 2.07732 2.09365 2.11222 2.09138 2.09195 2.09986 2.09035 2.09637 2.09646 1.91489 1.94106 1.94125 1.89723 1.89717 1.87089 -3.13682 1.02358 -1.01452 0.00139 -3.14045 3.14132 -0.00001 0.00021 -3.14130 -1.57228 0.50298 2.63563 1.57426 -2.63366 -0.50101 -3.13967 0.00572 -0.00295 -3.14074 3.13975 -0.00554 0.00302 3.14092 -3.14150 0.00002 -0.00016 3.14135 0.00179 3.14094 3.13956 -0.00447 -0.00193 -3.14098 -3.13980 0.00433 -0.00022 3.14150 3.14128 -0.00019 0.00003 2.09962 -2.09960 -3.14147 -1.04188 1.04208 0.00014 -3.14154 -3.14137 0.00014 -0.00065 3.13885 -3.13980 -0.00031 0.00072 -3.13878 3.13977 0.00028 0.00004 -3.14147 3.14151 0.00000 0.00020 0.00059 -0.00049 0.00028 0.00024 0.00000 0.00001 0.00001 0.00001 0.00012 0.00003 -0.00005 0.00002 -0.00005 -0.00002 0.00009 0.00008 -0.00011 -0.00003 -0.00004 -0.00003 -0.00004 0.00003 -0.00007 0.00000 -0.00004 -0.00007 -0.00007 -0.00007 -0.00014 0.00000 0.00003 0.00001 -0.00004 0.00004 -0.00005 -0.00004 0.00003 0.00003 -0.00002 -0.00025 0.00006 0.00019 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00010 0.00008 0.00002 -0.00014 0.00008 0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00006 0.00001 0.00001 -0.00005 -0.00005 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00040 -0.00014 -0.00007 -0.00014 -0.00003 -0.00003 -0.00001 -0.00002 -0.00007 -0.00009 -0.00001 -0.00009 -0.00001 -0.00005 0.00008 -0.00003 -0.00002 -0.00007 -0.00003 -0.00007 -0.00003 -0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 0.00002 0.00004 0.00005 0.00003 -0.00008 -0.00005 0.00004 0.00005 0.00000 0.00000 -0.00003 0.00027 -0.00025 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00006 0.00007 0.00002 0.00006 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00017 -0.00010 -0.00009 0.00018 0.00018 0.00002 0.00008 0.00008 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00003 -0.00002 -0.00003 0.00003 -0.00007 -0.00001 0.00003 -0.00003 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00001 -0.00003 -0.00008 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00003 0.00002 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00004 0.00004 0.00008 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00057 0.00141 -0.00116 0.00048 0.00063 0.00003 0.00005 0.00005 0.00003 0.00022 0.00003 -0.00013 0.00002 -0.00013 -0.00003 0.00039 0.00018 -0.00030 -0.00007 -0.00011 -0.00006 -0.00010 0.00010 -0.00020 -0.00001 -0.00011 -0.00022 -0.00021 -0.00021 -0.00104 -0.00007 0.00016 0.00007 -0.00022 0.00011 -0.00041 -0.00038 0.00035 0.00034 -0.00007 -0.00099 0.00016 0.00083 0.00009 -0.00009 0.00000 0.00010 -0.00010 0.00000 -0.00042 0.00027 0.00015 -0.00066 0.00048 0.00018 0.00011 -0.00004 -0.00006 0.00009 -0.00002 -0.00007 0.00029 -0.00019 -0.00010 0.00002 0.00010 -0.00012 -0.00016 0.00008 0.00008 0.00015 0.00005 0.00003 -0.00018 -0.00021 0.00014 0.00114 0.00089 0.00140 -0.00006 -0.00011 -0.00010 -0.00004 0.00002 0.00000 0.00060 0.00037 0.00079 -0.00111 -0.00134 -0.00092 -0.00142 -0.00092 0.00027 0.00077 0.00142 0.00093 -0.00027 -0.00076 0.00009 0.00005 0.00003 0.00000 -0.00018 -0.00003 -0.00068 -0.00053 0.00018 0.00004 0.00067 0.00053 0.00001 0.00000 0.00002 0.00002 0.00032 0.00023 0.00045 0.00030 0.00021 0.00043 0.00000 -0.00002 0.00003 0.00002 0.00008 -0.00024 -0.00007 -0.00039 -0.00008 0.00024 0.00006 0.00038 -0.00001 0.00000 -0.00001 0.00001 0.00067 0.00181 -0.00129 0.00041 0.00049 -0.00001 0.00002 0.00004 0.00001 0.00014 -0.00006 -0.00014 -0.00007 -0.00014 -0.00008 0.00047 0.00015 -0.00032 -0.00014 -0.00013 -0.00013 -0.00013 0.00005 -0.00023 -0.00004 -0.00013 -0.00026 -0.00025 -0.00024 -0.00102 -0.00003 0.00020 0.00010 -0.00030 0.00006 -0.00037 -0.00033 0.00035 0.00034 -0.00011 -0.00072 -0.00010 0.00081 0.00013 -0.00013 -0.00001 0.00014 -0.00014 -0.00001 -0.00042 0.00021 0.00022 -0.00064 0.00054 0.00011 0.00010 -0.00004 -0.00006 0.00009 -0.00003 -0.00006 0.00028 -0.00020 -0.00008 0.00000 0.00007 -0.00008 -0.00017 0.00009 0.00009 -0.00001 -0.00005 -0.00006 0.00000 -0.00003 0.00016 0.00121 0.00097 0.00147 -0.00006 -0.00011 -0.00010 -0.00005 0.00002 0.00001 0.00058 0.00036 0.00074 -0.00110 -0.00131 -0.00094 -0.00145 -0.00089 0.00020 0.00076 0.00145 0.00090 -0.00020 -0.00075 0.00009 0.00005 0.00004 0.00000 -0.00011 0.00000 -0.00067 -0.00056 0.00010 0.00000 0.00065 0.00055 0.00001 -0.00001 0.00002 0.00001 0.00034 0.00030 0.00042 0.00032 0.00028 0.00040 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00023 -0.00010 -0.00034 0.00000 0.00024 0.00010 0.00034 -0.00002 0.00000 -0.00001 0.00001 2.83355 2.62847 2.56330 2.59237 2.85180 2.67893 2.67894 2.08775 2.08765 2.68228 2.66957 2.07258 2.66949 2.07262 2.67485 2.86455 2.65745 2.06446 2.67313 2.07065 2.67313 2.07064 2.67888 2.06787 2.06982 2.07100 2.08044 2.08985 2.08984 2.03020 2.06899 2.10440 2.10339 2.07539 1.87180 1.88872 1.88900 1.96407 1.96355 1.88412 2.08358 2.03679 2.16282 2.10568 2.08376 2.09374 2.10584 2.08368 2.09365 2.12062 2.03771 2.12485 2.04496 2.09416 2.14406 2.09470 2.09370 2.09478 2.09458 2.09378 2.09483 2.07760 2.09345 2.11214 2.09138 2.09202 2.09978 2.09018 2.09646 2.09655 1.91487 1.94101 1.94119 1.89723 1.89714 1.87105 -3.13561 1.02455 -1.01305 0.00133 -3.14056 3.14122 -0.00006 0.00023 -3.14129 -1.57171 0.50335 2.63638 1.57316 -2.63497 -0.50194 -3.14112 0.00483 -0.00275 -3.13998 3.14119 -0.00464 0.00282 3.14017 -3.14141 0.00007 -0.00012 3.14135 0.00168 3.14095 3.13889 -0.00503 -0.00183 -3.14098 -3.13915 0.00488 -0.00021 3.14149 3.14130 -0.00018 0.00037 2.09992 -2.09919 -3.14115 -1.04160 1.04248 0.00014 -3.14155 -3.14134 0.00016 -0.00064 3.13861 -3.13991 -0.00065 0.00071 -3.13854 3.13987 0.00061 0.00002 -3.14147 3.14150 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000590 0.000087 0.004135 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688615e-06 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 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 4 5 5 8 4 6 7 16 17 9 10 18 11 19 12 15 13 20 14 21 14 22 13 23 24 25 26 27 28 1.4991 1.39 1.3571 1.3716 1.5089 1.4176 1.4176 1.1048 1.1047 1.4193 1.4127 1.0968 1.4127 1.0969 1.4155 1.5156 1.4062 1.0926 1.4146 1.0958 1.4146 1.0958 1.4176 1.0944 1.0953 1.096 1.1011 1.106 1.106 -DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 5 4 4 6 1 1 1 3 3 16 1 1 2 3 3 10 3 3 11 2 2 12 5 5 13 6 6 14 7 7 14 8 8 13 9 9 12 10 10 11 8 8 8 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 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 14 14 14 15 15 15 15 15 15 5 8 6 7 7 3 16 17 16 17 17 2 9 9 10 18 18 11 19 19 12 15 15 13 20 20 14 21 21 14 22 22 13 23 23 12 24 24 11 25 25 26 27 28 27 28 28 116.3801 118.5459 120.5616 120.5094 118.9284 107.2426 108.2369 108.2508 112.5131 112.4836 107.958 119.4213 116.7048 123.8738 120.6391 119.3978 119.9628 120.6474 119.3942 119.9581 121.5269 116.7403 121.7328 117.2046 119.9558 122.8396 120.0115 119.9629 120.0254 120.0051 119.9663 120.0284 119.0215 119.957 121.0214 119.8271 119.8597 120.3131 119.7682 120.1133 120.1183 109.7149 111.2143 111.2253 108.7034 108.6997 107.1943 -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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 4 4 8 8 5 5 6 6 6 7 7 7 4 4 7 7 4 4 6 6 1 1 2 2 3 3 18 18 3 3 19 19 2 2 15 15 2 2 2 12 12 12 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 5 5 5 5 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 3 16 17 2 9 1 9 12 15 1 16 17 1 16 17 10 18 10 18 11 19 11 19 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 26 27 28 26 27 28 12 24 12 24 11 25 11 25 10 25 10 25 9 24 9 -179.7267 58.6468 -58.1275 0.0794 -179.9345 179.9843 -0.0007 0.0118 -179.983 -90.0852 28.8189 151.0107 90.1983 -150.8975 -28.7057 -179.89 0.3278 -0.1691 -179.9514 179.8942 -0.3176 0.1732 179.9613 -179.9946 0.0009 -0.0092 179.9863 0.1025 179.9629 179.8835 -0.2561 -0.1106 -179.9651 -179.8976 0.2479 -0.0126 179.9944 179.9819 -0.011 0.0017 120.2995 -120.2985 -179.9931 -59.6953 59.7067 0.008 -179.9968 -179.9873 0.0079 -0.0371 179.8427 -179.8973 -0.0176 0.0411 -179.8387 179.8955 0.0158 0.0022 -179.993 179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,9,4,8,3,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:28ON2C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s3;s3;s2;s5;s6;s7;s8;s9s12;s10s11;s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354499 0.000000 2.333300 4.174206 0.000000 1.476783 2.714522 1.501202 0.000000 1.359610 1.364424 3.618550 2.423286 0.000000 3.160994 5.015328 1.402764 2.516271 4.415239 0.000000 3.162247 5.015673 1.402762 2.516281 4.416264 2.427938 0.000000 3.583473 1.368495 5.537551 4.083009 2.332668 6.343279 6.343686 0.000000 2.351308 2.459575 4.670551 3.705300 1.414608 5.349354 5.350902 2.791745 0.000000 4.368480 6.367695 2.424595 3.799782 5.681654 1.397574 2.799017 7.701264 6.499949 0.000000 4.369390 6.367968 2.424593 3.799788 5.682454 2.799013 1.397575 7.701602 6.501229 2.422331 0.000000 4.094549 2.425932 6.313171 4.974532 2.735495 7.067443 7.068318 1.406414 2.421625 8.372752 8.373493 0.000000 3.607135 2.816148 5.938669 4.811752 2.388467 6.629904 6.631266 2.423237 1.389949 7.832768 7.833926 1.401767 0.000000 4.863055 6.947122 2.800006 4.301165 6.220828 2.423192 2.423194 8.298699 7.007231 1.398704 1.398703 8.956210 8.371994 0.000000 4.790194 2.435747 6.434126 4.933107 3.684292 7.239491 7.239406 1.492484 4.283850 8.620057 8.619986 2.528895 3.804034 9.234114 0.000000 2.101411 2.643371 2.194129 1.104696 2.689731 2.707920 3.421428 3.933926 4.012669 4.083858 4.587059 4.945619 4.965596 4.851419 4.607982 0.000000 2.101427 2.643195 2.194158 1.104689 2.689622 3.421797 2.707535 3.933752 4.012602 4.587363 4.083630 4.945469 4.965492 4.851480 4.607773 1.802207 0.000000 3.264199 4.836252 2.164282 2.723796 4.325910 1.089214 3.415636 6.085541 5.240762 2.159135 3.888166 6.803373 6.429189 3.409883 6.938504 2.500602 3.745970 0.000000 3.266380 4.836913 2.164292 2.723834 4.327796 3.415643 1.089213 6.086321 5.243598 3.888169 2.159124 6.805014 6.431712 3.409877 6.938370 3.745433 2.499818 4.316505 0.000000 2.570422 3.423903 4.692056 4.043693 2.173297 5.261340 5.263319 3.875107 1.084581 6.251762 6.253435 3.423290 2.179265 6.695179 5.366570 4.484059 4.484041 5.232258 5.235822 0.000000 5.180583 7.124953 3.410867 4.671994 6.439800 2.157359 3.887707 8.423450 7.193866 1.088699 3.408984 9.063802 8.503857 2.159718 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8.212824 8.212579 3.450754 4.586551 8.817447 1.102567 4.149974 4.149981 6.568663 6.568143 5.840891 8.927836 8.927435 3.823138 5.559307 9.899880 0.000000 5.470089 3.173109 7.135631 5.649619 4.336933 8.061792 7.789658 2.150368 4.800931 9.417399 9.186058 2.854639 4.170502 9.919843 1.099320 5.467720 5.166493 7.854937 7.350595 5.869475 10.189327 9.806530 2.818794 4.940040 11.004439 1.771992 0.000000 5.470551 3.173511 7.136336 5.650274 4.337261 7.790547 8.062333 2.150391 4.801002 9.186940 9.417990 2.854280 4.170292 9.920593 1.099314 5.167491 5.468072 7.351589 7.855332 5.869558 9.807505 10.189823 2.818101 4.939692 11.005199 1.772003 1.775646 0.000000 1.7760082 0.2473365 0.2358544 -9.91581 -9.90973 -9.90427 -9.90263 -9.90217 -9.90204 -9.90162 -9.90160 -9.89968 -9.88596 -0.98572 -0.85926 -0.78462 -0.73272 -0.71890 -0.69399 -0.67828 -0.64410 -0.61575 -0.55555 -0.54993 -0.54885 -0.52544 -0.47755 -0.46545 -0.44805 -0.43278 -0.42967 -0.40640 -0.39349 -0.38300 -0.37802 -0.37416 -0.37266 -0.35448 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85930 0.94866 0.89001 1.02464 1.12994 1.28807 0.20716 0.30370 0.45832 1.15969 0.83037 0.88083 0.74440 0.98598 1.08140 0.88217 0.00845 0.18721 0.31891 1.17435 0.81391 0.75739 0.37780 0.89579 0.78301 0.92670 -0.15446 0.16502 -0.23895 1.17439 0.81404 0.74639 0.69921 0.85434 0.76135 0.98782 0.07677 0.07259 0.26756 1.17441 0.81408 0.78702 0.25882 0.80226 0.93209 0.80242 -0.01198 0.13047 0.19296 1.17438 0.81402 0.75491 0.53597 0.91791 0.77115 0.93575 0.08941 0.23394 0.17056 1.17438 0.81402 0.75491 0.53600 0.91792 0.77147 0.93540 0.08967 0.23643 0.16814 1.17444 0.81410 0.77299 0.32890 0.86416 0.94053 0.74858 -0.02407 -0.02404 0.21025 1.17430 0.81416 0.75031 0.51617 0.92777 0.92244 0.79903 0.02762 0.16250 0.24395 1.17439 0.81412 0.75626 0.50437 0.91493 0.76866 0.93813 0.03440 0.22958 0.09623 1.17439 0.81412 0.75625 0.50437 0.91492 0.76833 0.93848 0.03436 0.22713 0.09873 1.17430 0.81415 0.74870 0.51343 0.94032 0.90888 0.80038 0.20702 -0.01613 0.25719 1.17442 0.81414 0.76186 0.47911 0.93269 0.94479 0.73337 -0.01231 0.07771 0.23558 1.17439 0.81415 0.75653 0.51708 0.93132 0.76956 0.91815 0.15484 0.23490 -0.03327 1.17416 0.81430 0.72630 0.71033 0.93402 0.89011 0.92577 0.23253 0.17029 0.20973 0.51232 0.26014 0.51233 0.26013 0.51898 0.24208 0.51899 0.24208 0.51393 0.22507 0.51951 0.25061 0.51951 0.25059 0.51868 0.24031 0.51780 0.24542 0.51935 0.24814 0.50722 0.24256 0.50970 0.25915 0.50971 0.25916 0.7670 -0.0157 0.0000 0.7672 -71.1699 -86.7675 -84.1037 0.4342 -0.0155 0.0725 9.5104 -6.0872 -3.4233 0.4342 -0.0155 0.0725 9.7032 -21.8784 -0.9520 24.0878 -20.5993 0.1935 -25.9383 -0.0291 0.1597 -1.2012 -4767.7622 -606.6966 -327.4817 27.0241 0.3711 -103.2591 1.5759 1.5646 4.7649 -996.9031 -918.5853 -177.2708 1.8320 2.6009 -8.2945 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,9,4,8,3,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:28ON2C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s3;s3;s2;s5;s6;s7;s8;s9s12;s10s11;s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372143 0.000000 2.421749 4.213140 0.000000 1.499095 2.727461 1.508853 0.000000 1.389969 1.357123 3.713463 2.455804 0.000000 3.270408 5.080121 1.417635 2.541956 4.540285 0.000000 3.270793 5.073260 1.417626 2.541288 4.537146 2.442044 0.000000 3.619381 1.371605 5.584147 4.098193 2.345657 6.418941 6.411037 0.000000 2.391577 2.450195 4.808902 3.751524 1.419324 5.528923 5.527472 2.803770 0.000000 4.500874 6.452395 2.459001 3.842089 5.835657 1.412704 2.823433 7.800383 6.725057 0.000000 4.501149 6.446978 2.459064 3.841676 5.833194 2.823588 1.412669 7.793853 6.723829 2.447347 0.000000 4.150106 2.432161 6.411308 5.015059 2.760331 7.202461 7.196151 1.415510 2.443325 8.543505 8.538148 0.000000 3.664808 2.821323 6.076708 4.867367 2.411784 6.810589 6.807083 2.441344 1.406183 8.059750 8.056746 1.417580 0.000000 5.007062 7.039625 2.842739 4.351589 6.387558 2.448687 2.448577 8.406610 7.251959 1.414632 1.414631 9.141270 8.618403 0.000000 4.830364 2.459488 6.440548 4.935228 3.712355 7.267978 7.257730 1.515608 4.318553 8.661599 8.652980 2.560757 3.847876 9.279454 0.000000 2.122353 2.648279 2.184876 1.104771 2.712093 2.717602 3.426704 3.933576 4.045792 4.107912 4.608864 4.968574 5.005600 4.882017 4.591679 0.000000 2.122502 2.640084 2.184481 1.104730 2.708574 3.427209 2.715622 3.925470 4.044143 4.608755 4.106125 4.962634 5.002246 4.881013 4.581663 1.787048 0.000000 3.356874 4.896539 2.176984 2.744841 4.437307 1.096836 3.435527 6.156108 5.400036 2.178657 3.920423 6.927299 6.592630 3.442400 6.967618 2.510138 3.749051 0.000000 3.357558 4.883833 2.176951 2.743688 4.431598 3.435521 1.096854 6.141406 5.397435 3.920285 2.178588 6.915621 6.586216 3.442299 6.948530 3.747583 2.507093 4.340527 0.000000 2.606309 3.421227 4.860453 4.098655 2.181071 5.476597 5.478118 3.895041 1.092637 6.524537 6.525776 3.453058 2.199455 6.993252 5.408847 4.528003 4.528652 5.420118 5.422921 0.000000 5.315105 7.215913 3.449709 4.718383 6.599857 2.177808 3.919237 8.530506 7.429682 1.095808 3.441214 9.245815 8.744126 2.180214 9.378043 4.810268 5.558731 2.507799 5.016088 7.192378 0.000000 5.315491 7.207266 3.449765 4.717751 6.595956 3.919388 2.177809 8.519854 7.427681 3.441231 1.095804 9.236982 8.739176 2.180242 9.363850 5.558446 4.807988 5.016222 2.507748 7.194357 4.348063 0.000000 5.244208 3.414853 7.488131 6.070530 3.854303 8.271385 8.264345 2.179097 3.441471 9.622430 9.616336 1.094390 2.192319 10.231660 2.780116 5.969815 5.963505 7.959087 7.946061 4.374471 10.309066 10.298922 0.000000 4.556647 3.916642 6.977156 5.856878 3.414090 7.660671 7.658100 3.439093 2.170430 8.850756 8.848482 2.185553 1.095321 9.391378 4.741605 6.029919 6.027442 7.439003 7.434338 2.544245 9.500104 9.496314 2.534431 0.000000 6.066070 8.132509 3.938737 5.447585 7.452346 3.442333 3.442277 9.498172 8.263079 2.181316 2.181369 10.210609 9.643926 1.095999 10.374466 5.957991 5.956929 4.348355 4.348323 7.936179 2.512833 2.512962 11.302869 10.381013 0.000000 4.736480 2.511266 5.964760 4.504401 3.867552 6.785288 6.774216 2.152971 4.778206 8.155805 8.146586 3.456080 4.594131 8.759867 1.101058 4.077387 4.066167 6.514522 6.493912 5.832556 8.875414 8.860310 3.837690 5.579422 9.844553 0.000000 5.519373 3.202185 7.151109 5.661032 4.372198 8.099528 7.815867 2.175674 4.842205 9.468214 9.226192 2.887414 4.217624 9.973418 1.106036 5.460117 5.150538 7.893523 7.367653 5.919071 10.246029 9.845904 2.844474 4.998701 11.064274 1.793509 0.000000 5.519714 3.202289 7.152770 5.660719 4.372479 7.828952 8.091564 2.175806 4.842637 9.238829 9.462868 2.887656 4.218016 9.977432 1.106028 5.158977 5.449171 7.389657 7.876364 5.919610 9.864929 10.235226 2.844644 4.999140 11.068861 1.793460 1.780412 0.000000 1.7378573 0.2393569 0.2282321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6039 LenP2D= 20070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.13D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.067233292429 -632.144624940258 -0.077391647829 -632.282596495225 -0.137971554967 -632.286404320127 -0.003807824902 -632.304641718556 -0.018237398429 -632.305732817081 -0.001091098525 -632.305756617900 -0.000023800820 -632.305771094076 -0.000014476176 -632.305772726003 -0.000001631926 -632.305737200282 0.000035525720 -632.305737416643 -0.000000216361 -632.305737411530 0.000000005112 -632.305737513364 -0.000000101834 -632.305737518182 -0.000000004818 -632.305737518432 -0.000000000251 -632.305737518514 -0.000000000081 -632.305737518519 -0.000000000005 -632.305737519 17 6.296686231882e+02 -3.233651171207e+03 1.090699330550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01780393e-01 -6.16010994e-03 -1.90625941e-05 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008876198 -0.006792707 0.000170646 -0.004795356 -0.007683142 0.000194589 0.007613475 0.011729829 -0.000300627 -0.001163312 -0.000954510 0.000019643 0.014888683 0.003131140 -0.000092444 0.002138715 0.000952061 -0.004492514 0.002139176 0.001166877 0.004402630 -0.005629165 -0.000040053 0.000008060 -0.004814431 0.002364615 -0.000055772 -0.004383893 -0.002486928 -0.009561604 -0.004383494 -0.002025572 0.009703902 0.004032944 0.004087020 -0.000106952 0.007308957 -0.010753219 0.000246024 -0.010062757 -0.002740468 0.000082081 0.002671858 0.013801662 -0.000327847 -0.001250183 0.002097346 0.001062674 -0.001268362 0.002047103 -0.001155878 0.002773106 0.001382510 -0.003782585 0.002779702 0.001578170 0.003721539 -0.003406438 -0.003915514 0.000099331 -0.002579153 -0.000779022 -0.004112505 -0.002573292 -0.000570809 0.004147786 0.006571973 0.001408169 -0.000036391 0.001355397 -0.002899128 0.000069335 -0.004919174 -0.001166507 0.000027116 -0.002360897 -0.003006024 0.000071810 0.004095287 0.000096309 0.002720062 0.004096834 -0.000029207 -0.002722111 0.014888683 0.004593236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.310585040973 -632.310629936725 -0.000044895751 -632.310617359001 0.000012577724 -632.310635791716 -0.000018432715 -632.310636264126 -0.000000472411 -632.310636289675 -0.000000025549 -632.310636294754 -0.000000005079 -632.310636295087 -0.000000000332 -632.310636295105 -0.000000000019 -632.310636295098 0.000000000007 -632.310636295 10 6.291013199506e+02 -3.212626590705e+03 1.080540255728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 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 -18.787413 -13.992751 -9.986802 -9.947456 -9.946615 -9.921055 -9.914426 -9.909235 -9.907945 -9.907065 -9.907003 -9.906360 -9.906345 -9.905120 -9.889676 -0.969532 -0.858421 -0.777978 -0.728899 -0.714255 -0.691948 -0.674569 -0.640034 -0.613647 -0.555383 -0.550943 -0.546723 -0.523864 -0.473416 -0.461177 -0.445870 -0.430068 -0.424144 -0.407817 -0.390051 -0.381913 -0.374853 -0.373490 -0.369877 -0.356411 -0.340438 -0.337433 -0.328084 -0.321489 -0.308154 -0.299751 -0.284887 -0.274960 -0.250465 -0.228277 -0.226379 -0.209610 -0.197960 -0.051585 -0.045382 -0.039303 -0.033587 0.066161 0.088619 0.095121 0.101287 0.103082 0.110687 0.117223 0.130444 0.133081 0.137238 0.138686 0.154269 0.154343 0.162658 0.170732 0.175964 0.186154 0.193255 0.200529 0.211234 0.222129 0.231816 0.238754 0.251007 0.251854 0.260964 0.271400 0.278801 0.280738 0.290734 0.299843 0.305066 0.309365 0.330161 0.337071 0.342788 0.345159 0.353180 0.356033 0.360161 0.364482 0.369530 0.381823 0.382131 0.387924 0.395727 0.407344 0.407974 0.409524 0.419764 0.422741 0.428003 0.438163 0.440946 0.451866 0.483070 0.489823 0.506315 0.521003 0.549143 0.580074 0.599129 0.601150 0.608521 0.613580 0.623368 0.630747 0.646263 0.648147 0.670942 0.733768 0.754894 0.770944 0.812751 0.843007 0.854114 0.877798 0.892192 0.902876 0.909555 0.924029 0.924442 0.939442 0.958735 0.984926 1.010398 1.033152 1.063212 1.065611 1.090538 1.115337 1.116491 1.160376 1.164076 1.164744 1.232832 1.250627 1.261434 1.302191 1.352997 1.391942 1.455591 1.503694 1.797182 22.312262 22.327306 22.473188 22.523480 22.533745 22.552471 22.606887 22.625928 22.648996 22.662817 22.667790 22.733338 22.778229 31.545960 41.565071 29.115873 22.045230 15.956413 15.957211 15.957839 15.956306 15.954785 15.954625 15.956238 15.955027 15.956616 15.954853 15.955589 15.954837 15.955626 2.470520 1.933538 1.501227 1.682851 1.633864 1.638913 1.606530 1.570301 1.629564 1.594363 1.688579 1.432446 1.498743 1.489853 1.064746 1.263978 1.390342 1.219401 1.383104 1.186772 1.337828 1.174300 1.329512 1.195701 1.311032 1.374825 1.148306 1.288036 1.049610 1.607243 1.365929 2.117086 1.450044 1.401139 1.288071 1.133421 1.795838 1.716034 1.602330 1.531817 1.418057 1.591935 2.006699 1.891635 1.218285 1.399704 1.132061 1.163989 1.455620 1.117420 1.215761 1.297609 1.167811 1.330449 1.065639 1.542254 1.311444 1.511962 1.695684 1.100550 1.545612 1.219999 0.924901 1.024155 1.561863 1.166199 1.318047 1.171858 1.620639 1.262245 1.433797 1.218535 1.577174 1.284312 1.664068 1.263710 1.997696 1.252464 2.019105 1.809695 1.654318 1.570284 1.545519 1.756778 2.043833 1.488973 1.832835 1.580858 1.776058 1.949013 2.372505 1.638817 1.994005 2.053351 2.308967 1.749783 2.128630 1.876136 1.893820 2.305840 2.186051 1.946259 2.323608 2.806952 2.199584 2.864022 2.254321 1.971044 2.811577 2.048509 2.349417 1.991401 2.827914 2.273033 2.341935 2.523906 2.731577 2.582881 2.805419 2.926722 2.933398 2.962620 2.852385 2.956181 2.891812 2.899600 3.006722 2.884619 3.070952 2.727141 2.539111 2.693110 2.614660 2.588618 2.760336 2.676628 2.565395 2.647191 2.821018 2.679711 2.659853 2.975409 3.147019 3.429952 3.155245 5.398655 57.406636 57.408444 57.410596 57.408940 57.404067 57.406558 57.400099 57.397245 57.385862 57.386483 57.395205 57.384760 57.381276 80.070705 105.842032 6.291013199506D+02 PT656.300S Thu Mar 8 07:05:17 2018 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.242146 -0.079406 0.499428 -0.454469 0.117454 -0.397994 -0.398337 0.194159 -0.338252 -0.231055 -0.231075 -0.348249 -0.141360 -0.237653 -0.787562 0.227536 0.227546 0.238932 0.238931 0.260995 0.229882 0.229898 0.241008 0.236774 0.232506 0.250222 0.231151 0.231135 0.00000 -9.92105 -9.91443 -9.90924 -9.90795 -9.90707 -9.90700 -9.90636 -9.90634 -9.90512 -9.88968 -0.96953 -0.85842 -0.77798 -0.72890 -0.71426 -0.69195 -0.67457 -0.64003 -0.61365 -0.55538 -0.55094 -0.54672 -0.52386 -0.47342 -0.46118 -0.44587 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1.23283 1.25063 1.26143 1.30219 1.35300 1.39194 1.45559 1.50369 1.79718 22.31226 22.32731 22.47319 22.52348 22.53374 22.55247 22.60689 22.62593 22.64900 22.66282 22.66779 22.73334 22.77823 31.54596 41.56507 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 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 -18.78741 -13.99275 -9.98680 -9.94746 -9.94661 -9.92105 -9.91443 -9.90924 -9.90795 -9.90707 -9.90700 -9.90636 -9.90634 -9.90512 -9.88968 -0.96953 -0.85842 -0.77798 -0.72890 -0.71426 -0.69195 -0.67457 -0.64003 -0.61365 -0.55538 -0.55094 -0.54672 -0.52386 -0.47342 -0.46118 -0.44587 -0.43007 -0.42414 -0.40782 -0.39005 -0.38191 -0.37485 -0.37349 -0.36988 -0.35641 -0.34044 -0.33743 -0.32808 -0.32149 -0.30815 -0.29975 -0.28489 -0.27496 -0.25047 -0.22828 -0.22638 -0.20961 -0.19796 -0.05159 -0.04538 -0.03930 -0.03359 0.06616 0.08862 0.09512 0.10129 0.10308 0.11069 0.11722 0.13044 0.13308 0.13724 0.13869 0.15427 0.15434 0.16266 0.17073 0.17596 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85927 0.95066 0.90221 1.00373 1.12208 1.29070 0.21756 0.31628 0.46419 1.15966 0.83040 0.87896 0.73676 0.99540 1.08077 0.88006 0.02315 0.17096 0.31898 1.17438 0.81396 0.75611 0.39482 0.89324 0.77804 0.91789 -0.16027 0.18271 -0.22710 1.17440 0.81407 0.74413 0.69994 0.85181 0.75610 0.98735 0.07461 0.08078 0.24854 1.17443 0.81411 0.78553 0.27113 0.79584 0.92643 0.80173 -0.01068 0.12821 0.19473 1.17441 0.81404 0.75489 0.55035 0.91483 0.75986 0.93014 0.08313 0.24001 0.16686 1.17441 0.81404 0.75489 0.55047 0.91495 0.76043 0.92942 0.08411 0.24218 0.16395 1.17447 0.81413 0.77175 0.34708 0.85871 0.93270 0.74657 -0.00807 -0.03196 0.21114 1.17433 0.81418 0.75029 0.52574 0.91814 0.92219 0.79372 0.01871 0.16235 0.24646 1.17442 0.81415 0.75595 0.51680 0.91092 0.76115 0.93135 0.03101 0.23809 0.09314 1.17442 0.81415 0.75595 0.51681 0.91080 0.76089 0.93175 0.03012 0.23594 0.09622 1.17434 0.81417 0.74872 0.52707 0.93457 0.90311 0.79340 0.20056 -0.01854 0.25907 1.17445 0.81417 0.76173 0.49087 0.92485 0.93821 0.73050 0.00032 0.07045 0.23927 1.17443 0.81417 0.75661 0.53038 0.92978 0.75901 0.91011 0.14975 0.23996 -0.03099 1.17420 0.81432 0.72583 0.71639 0.93478 0.87741 0.92179 0.23424 0.16330 0.21111 0.51198 0.26339 0.51192 0.26315 0.51564 0.25032 0.51564 0.25038 0.51047 0.23460 0.51602 0.25759 0.51602 0.25755 0.51429 0.25013 0.51528 0.24896 0.51587 0.25538 0.50750 0.24373 0.50715 0.26344 0.50715 0.26342 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.259059 -0.075103 0.476229 -0.431725 0.118531 -0.388524 -0.388853 0.183481 -0.326117 -0.226980 -0.227056 -0.336471 -0.144829 -0.233211 -0.773360 0.224630 0.224929 0.234038 0.233980 0.254934 0.226394 0.226426 0.235582 0.235761 0.228751 0.248770 0.229417 0.229436 0.00000 3.26682489e-01 6.09885563e-02 -5.57326351e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8303 0.1550 -0.0014 0.8447 -69.5742 -87.1798 -84.3138 -0.0096 0.0137 0.0964 10.7817 -6.8239 -3.9579 -0.0096 0.0137 0.0964 6.0588 -19.4507 -0.9318 26.9102 -17.7453 0.3061 -27.8287 1.5238 0.2066 -1.3263 -4874.3574 -616.1809 -331.5714 40.9685 -0.1634 -77.2153 0.9405 0.3740 4.3296 -1033.8743 -949.1461 -180.9215 2.0698 2.2134 0.4719 0 -632.3106363 4.894E-9 1.752E-4 8.0159581,-5.073384,-2.9425741,-0.0071534,0.0102065,0.0716741 C01 [X(C13H13N1O1)] 0.3266825 0.0609886 -0.0005573 @ -0.000506898 -0.000152294 -0.000010091 -0.000643536 -0.000451315 0.000002256 -0.000195140 0.000060979 -0.000016452 0.000067620 0.000202656 0.000016233 0.001011576 0.000510113 -0.000001858 0.000013613 0.000004455 -0.000040437 0.000010154 0.000000369 0.000050883 0.000301002 0.000027529 -0.000000001 -0.000190325 -0.000317185 0.000005794 -0.000025582 -0.000017689 0.000018832 -0.000018692 -0.000017948 -0.000009969 -0.000000305 0.000020666 0.000002056 0.000058303 0.000015182 -0.000001199 -0.000060162 -0.000056676 0.000000653 0.000083007 0.000055277 0.000002867 0.000045761 -0.000011133 -0.000006227 0.000047088 -0.000007001 -0.000005116 -0.000018584 -0.000016963 0.000048137 -0.000017617 -0.000019416 -0.000046345 0.000068478 0.000089308 -0.000002478 0.000014512 0.000000928 0.000035038 0.000013767 -0.000001137 -0.000032846 -0.000073270 0.000003265 -0.000001409 0.000020702 0.000017921 -0.000001484 0.000036897 0.000019984 0.000001022 0.000082299 -0.000004392 0.000000571 -0.000059862 0.000019956 -0.000047849 -0.000064807 0.000024563 0.000039420 186.14519999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,9,4,8,3,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:28ON2C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s3;s3;s2;s5;s6;s7;s8;s9s12;s10s11;s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000261829 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,9,4,8,3,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:28ON2C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s3;s3;s2;s5;s6;s7;s8;s9s12;s10s11;s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7313.inp" -scrdir="/scratch/" chk=000261829-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 000261829 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001045 0.000180 0.040513 0.013384 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.306040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.6743943451 176 412 176 53 53 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 28 28 28 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,9,4,8,3,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:28ON2C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s3;s3;s2;s5;s6;s7;s8;s9s12;s10s11;s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372143 0.000000 2.421749 4.213140 0.000000 1.499095 2.727460 1.508854 0.000000 1.389970 1.357123 3.713464 2.455804 0.000000 3.270409 5.080121 1.417634 2.541956 4.540286 0.000000 3.270794 5.073260 1.417626 2.541288 4.537147 2.442044 0.000000 3.619381 1.371605 5.584148 4.098192 2.345657 6.418941 6.411037 0.000000 2.391577 2.450196 4.808902 3.751524 1.419324 5.528923 5.527472 2.803770 0.000000 4.500874 6.452394 2.459000 3.842089 5.835657 1.412704 2.823432 7.800383 6.725056 0.000000 4.501149 6.446978 2.459064 3.841677 5.833194 2.823589 1.412669 7.793853 6.723829 2.447347 0.000000 4.150105 2.432161 6.411308 5.015058 2.760330 7.202461 7.196151 1.415510 2.443325 8.543504 8.538147 0.000000 3.664807 2.821323 6.076708 4.867366 2.411783 6.810588 6.807083 2.441344 1.406183 8.059749 8.056746 1.417580 0.000000 5.007062 7.039624 2.842738 4.351589 6.387558 2.448687 2.448576 8.406610 7.251958 1.414632 1.414631 9.141269 8.618402 0.000000 4.830364 2.459488 6.440548 4.935227 3.712355 7.267978 7.257730 1.515608 4.318553 8.661599 8.652980 2.560757 3.847876 9.279453 0.000000 2.122353 2.648279 2.184876 1.104772 2.712094 2.717602 3.426705 3.933576 4.045792 4.107911 4.608864 4.968573 5.005599 4.882017 4.591679 0.000000 2.122503 2.640084 2.184482 1.104730 2.708574 3.427208 2.715623 3.925470 4.044143 4.608755 4.106125 4.962633 5.002246 4.881013 4.581663 1.787048 0.000000 3.356873 4.896538 2.176983 2.744841 4.437307 1.096836 3.435527 6.156108 5.400036 2.178657 3.920423 6.927299 6.592630 3.442399 6.967618 2.510138 3.749050 0.000000 3.357559 4.883833 2.176951 2.743688 4.431599 3.435521 1.096853 6.141407 5.397435 3.920284 2.178588 6.915621 6.586216 3.442298 6.948530 3.747584 2.507093 4.340527 0.000000 2.606309 3.421228 4.860454 4.098654 2.181071 5.476597 5.478118 3.895042 1.092637 6.524536 6.525776 3.453059 2.199456 6.993251 5.408847 4.528003 4.528652 5.420118 5.422921 0.000000 5.315105 7.215913 3.449709 4.718384 6.599858 2.177808 3.919237 8.530506 7.429682 1.095809 3.441214 9.245815 8.744126 2.180215 9.378043 4.810268 5.558731 2.507800 5.016089 7.192378 0.000000 5.315492 7.207266 3.449765 4.717751 6.595957 3.919388 2.177809 8.519854 7.427681 3.441230 1.095804 9.236982 8.739176 2.180242 9.363850 5.558447 4.807988 5.016222 2.507748 7.194357 4.348063 0.000000 5.244207 3.414853 7.488131 6.070529 3.854302 8.271385 8.264345 2.179097 3.441471 9.622429 9.616336 1.094390 2.192319 10.231659 2.780116 5.969814 5.963505 7.959086 7.946061 4.374472 10.309066 10.298922 0.000000 4.556647 3.916643 6.977156 5.856877 3.414090 7.660671 7.658101 3.439093 2.170430 8.850755 8.848482 2.185553 1.095322 9.391378 4.741605 6.029919 6.027442 7.439003 7.434338 2.544245 9.500104 9.496314 2.534432 0.000000 6.066071 8.132509 3.938737 5.447586 7.452347 3.442334 3.442277 9.498173 8.263079 2.181317 2.181369 10.210609 9.643926 1.096000 10.374467 5.957991 5.956929 4.348356 4.348323 7.936179 2.512833 2.512962 11.302869 10.381013 0.000000 4.736480 2.511266 5.964761 4.504401 3.867552 6.785288 6.774217 2.152971 4.778207 8.155805 8.146586 3.456080 4.594132 8.759867 1.101058 4.077387 4.066167 6.514522 6.493913 5.832557 8.875414 8.860310 3.837690 5.579422 9.844554 0.000000 5.519373 3.202185 7.151110 5.661032 4.372198 8.099527 7.815867 2.175674 4.842205 9.468213 9.226192 2.887414 4.217624 9.973417 1.106035 5.460117 5.150538 7.893523 7.367653 5.919071 10.246029 9.845904 2.844474 4.998701 11.064274 1.793508 0.000000 5.519713 3.202289 7.152769 5.660718 4.372478 7.828952 8.091564 2.175805 4.842637 9.238829 9.462868 2.887655 4.218016 9.977431 1.106027 5.158976 5.449170 7.389657 7.876364 5.919610 9.864929 10.235225 2.844644 4.999140 11.068861 1.793460 1.780411 0.000000 C13H13NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,10,11,13,12,6,7,9,4,8,3,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:28ON2C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s3;s3;s2;s5;s6;s7;s8;s9s12;s10s11;s8;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7378573 0.2393569 0.2282321 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= 6786 NPrTT= 34807 LenC2= 6039 LenP2D= 20070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.13D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.087357288570 -632.159139932689 -0.071782644119 -632.289919421529 -0.130779488841 -632.294341950711 -0.004422529182 -632.309429120540 -0.015087169829 -632.310641015464 -0.001211894924 -632.310669441623 -0.000028426159 -632.310680529477 -0.000011087854 -632.310682242203 -0.000001712727 -632.310620509293 0.000061732910 -632.310620684165 -0.000000174872 -632.310620694725 -0.000000010560 -632.310620769066 -0.000000074341 -632.310620775506 -0.000000006440 -632.310620775761 -0.000000000255 -632.310620775827 -0.000000000066 -632.310620775835 -0.000000000008 -632.310620776 17 6.291013795345e+02 -3.212626706513e+03 1.080540311857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094566. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 3.98D+02 7.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 1.02D+02 2.19D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 3.99D-01 8.94D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 1.18D-04 1.48D-03. 61 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 2.14D-08 1.98D-05. 9 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 1.47D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 4.48D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.938 9.250 117.346 -0.019 -0.130 109.738 375.212 26.888 218.509 -0.061 -0.396 210.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1244.500S Thu Mar 8 07:10:31 2018 -18.78741 -13.99274 -9.98680 -9.94745 -9.94661 -9.92105 -9.91442 -9.90924 -9.90794 -9.90707 -9.90700 -9.90636 -9.90635 -9.90512 -9.88968 -0.96953 -0.85842 -0.77798 -0.72890 -0.71426 -0.69195 -0.67457 -0.64003 -0.61365 -0.55538 -0.55094 -0.54672 -0.52386 -0.47341 -0.46118 -0.44587 -0.43007 -0.42414 -0.40782 -0.39005 -0.38191 -0.37485 -0.37349 -0.36988 -0.35641 -0.34044 -0.33743 -0.32808 -0.32149 -0.30815 -0.29975 -0.28489 -0.27496 -0.25046 -0.22828 -0.22638 -0.20960 -0.19796 -0.05158 -0.04538 -0.03930 -0.03359 0.06616 0.08862 0.09512 0.10129 0.10308 0.11069 0.11722 0.13044 0.13308 0.13724 0.13869 0.15427 0.15435 0.16266 0.17073 0.17596 0.18615 0.19326 0.20053 0.21124 0.22212 0.23182 0.23875 0.25101 0.25185 0.26096 0.27139 0.27880 0.28073 0.29074 0.29984 0.30506 0.30936 0.33016 0.33708 0.34278 0.34516 0.35318 0.35603 0.36016 0.36449 0.36953 0.38182 0.38214 0.38792 0.39571 0.40734 0.40798 0.40952 0.41976 0.42274 0.42801 0.43816 0.44095 0.45187 0.48307 0.48985 0.50632 0.52100 0.54914 0.58007 0.59913 0.60116 0.60852 0.61358 0.62337 0.63075 0.64626 0.64815 0.67092 0.73377 0.75491 0.77096 0.81276 0.84301 0.85412 0.87780 0.89220 0.90288 0.90956 0.92403 0.92444 0.93944 0.95874 0.98493 1.01041 1.03315 1.06322 1.06561 1.09053 1.11534 1.11649 1.16038 1.16408 1.16475 1.23283 1.25062 1.26144 1.30219 1.35301 1.39195 1.45560 1.50369 1.79719 22.31226 22.32731 22.47319 22.52348 22.53375 22.55247 22.60689 22.62593 22.64900 22.66282 22.66779 22.73334 22.77823 31.54597 41.56507 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.259058 -0.075057 0.476279 -0.431708 0.118490 -0.388577 -0.388872 0.183431 -0.326126 -0.226985 -0.227040 -0.336440 -0.144830 -0.233206 -0.773341 0.224626 0.224924 0.234051 0.233983 0.254936 0.226396 0.226419 0.235580 0.235760 0.228750 0.248764 0.229416 0.229434 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.259058 -0.075057 0.476279 0.017842 0.118490 -0.154526 -0.154889 0.183431 -0.071190 -0.000589 -0.000621 -0.100860 0.090930 -0.004456 -0.065727 0.00000 -3.27995093e-01 -5.35531774e-02 6.72274875e-04 2.23938277e+02 9.24964325e+00 1.17346166e+02 -1.89087282e-02 -1.29960018e-01 1.09738415e+02 -42.2127 -12.0550 -5.5285 -0.0010 -0.0009 -0.0007 5.4361 10.2338 18.0060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.9987 5.3902 17.4257 59.6124 97.3626 136.6662 192.7929 225.8076 241.3889 322.2600 326.9675 402.8879 422.9826 445.7170 514.2354 533.3923 542.9197 595.9824 617.0919 627.1920 699.5540 712.7916 733.0928 764.3602 793.9649 833.1576 852.9116 886.0305 887.3010 930.8577 938.5599 950.8564 958.5110 975.8911 981.3338 990.9868 995.8216 1012.7948 1026.3684 1045.5206 1077.4876 1087.8887 1164.6212 1172.3835 1186.6612 1186.8293 1226.0211 1228.0188 1273.8501 1324.1364 1331.1472 1347.6513 1385.4417 1385.6736 1393.9208 1439.4434 1444.1328 1465.6518 1469.7406 1470.1542 1486.6654 1569.9046 1583.5646 1595.9640 1617.4181 2983.2088 3009.5480 3061.5256 3071.7049 3114.1137 3120.3867 3123.0259 3134.9874 3139.1511 3147.2669 3160.4923 3163.4958 3182.4853 1.0456 3.6360 4.1666 4.6997 4.2001 4.9675 3.2310 5.5346 4.8385 3.2252 2.2393 2.7956 3.7810 3.6224 3.6726 6.4844 5.1881 3.4686 6.3411 6.2155 2.3648 2.6357 2.3982 2.2706 1.6613 3.6768 1.2474 4.0946 1.3497 1.6971 3.1191 1.6139 4.1340 1.3929 1.3179 5.8319 1.3383 2.3159 2.1756 1.5726 1.5240 1.5142 1.1281 1.0542 1.0859 1.1163 2.1042 2.2356 3.4878 1.2768 7.4128 1.5424 8.7865 1.7450 1.7716 2.1927 2.6910 1.1180 1.0464 1.1113 2.4135 6.7045 5.7369 6.1516 6.2076 1.0379 1.0576 1.0974 1.1072 1.0984 1.0850 1.0881 1.0921 1.0878 1.0964 1.0952 1.1017 1.0978 0.0011 0.0001 0.0007 0.0098 0.0235 0.0547 0.0708 0.1663 0.1661 0.1973 0.1410 0.2674 0.3986 0.4240 0.5722 1.0870 0.9010 0.7259 1.4227 1.4405 0.6818 0.7890 0.7594 0.7816 0.6170 1.5037 0.5346 1.8939 0.6261 0.8664 1.6188 0.8597 2.2377 0.7816 0.7478 3.3744 0.7819 1.3996 1.3503 1.0128 1.0424 1.0559 0.9015 0.8537 0.9009 0.9264 1.8635 1.9863 3.3345 1.3190 7.7390 1.6504 9.9367 1.9741 2.0281 2.6768 3.3066 1.4151 1.3318 1.4152 3.1428 9.7356 8.4762 9.2318 9.5679 5.4424 5.6438 6.0601 6.1549 6.2760 6.2242 6.2530 6.3238 6.3157 6.3988 6.4452 6.4958 6.5508 0.1935 0.2539 0.0915 0.8232 4.8578 1.5150 5.4189 0.8005 0.5240 3.6521 0.9686 0.0072 2.7057 0.0678 9.8582 4.9143 7.5692 0.3017 0.1509 13.6017 29.4249 39.6920 12.7616 49.3826 67.3876 17.9076 0.0014 39.9416 0.1660 1.6490 33.4378 1.8169 53.9233 0.0213 0.8726 0.3835 0.0258 84.2680 1.1677 7.6625 10.7635 7.6017 4.7117 0.0009 0.9167 2.8692 186.2692 0.2431 165.1294 0.2690 73.8670 31.7111 0.2914 25.4609 13.4350 8.6992 153.4056 32.7397 14.0118 8.4993 8.5137 127.0356 129.7792 0.6328 0.3686 21.9519 22.9533 19.1974 15.2167 11.1299 4.8896 1.7327 16.7151 8.0605 43.4908 19.3291 22.8127 5.9988 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 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