Gaussian 09 GINC-KIMIK2069 CBGUSER 000147560 EM64L-G09RevD.01 22-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 192.19609999999994 0 1 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26SN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1359.inp" -scrdir="/scratch/" chk=000147560.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147560 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 32 14 14 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 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 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 2 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 11 5 11 11 25 26 5 6 7 8 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.7149 1.7161 1.3809 1.3144 1.3598 1.0147 1.0146 1.379 1.4785 1.4362 1.5325 1.0973 1.0965 1.3948 1.3949 1.0946 1.0945 1.0952 1.395 1.0875 1.3949 1.0875 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 11 25 1 1 5 2 2 4 4 4 4 8 8 15 5 5 9 6 6 6 17 17 18 7 7 12 7 7 13 1 1 2 9 9 14 10 10 14 12 12 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 25 26 26 5 6 6 4 7 7 8 15 16 15 16 16 9 10 10 17 18 19 18 19 19 12 20 20 13 21 21 2 3 3 14 22 22 14 23 23 13 24 24 89.1771 108.85 121.7832 121.7769 116.4399 109.5918 119.7765 130.6316 115.9294 121.0404 123.0302 112.6858 110.677 110.2447 108.7218 108.6675 105.5725 120.0025 119.9963 120.0011 111.3331 110.0777 111.1775 108.0957 107.9283 108.108 119.9931 120.9173 119.0895 120.0038 120.9202 119.076 116.4517 119.2305 124.3178 120.0022 120.0014 119.9964 119.9968 120.0072 119.996 120.003 119.9933 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 11 11 5 5 25 25 26 26 1 1 6 6 1 1 1 5 5 5 2 2 4 4 4 4 4 15 15 15 16 16 16 5 5 10 10 5 5 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 11 11 5 5 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 2 3 4 7 1 3 1 2 1 2 2 7 2 7 8 15 16 8 15 16 9 10 9 10 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 0.0586 -179.9519 -0.0436 -179.9516 0.0351 179.9471 0.0137 179.9165 -0.0819 -179.9822 179.9854 0.0851 -0.0666 -179.9766 179.9456 0.0355 -89.9899 31.9888 148.4139 89.997 -148.0244 -31.5992 -89.9009 90.1139 90.0047 -89.9805 -59.8657 -179.7187 60.513 177.0579 57.2048 -62.5634 62.6208 -57.2323 -177.0005 -179.9861 0.0187 -0.001 -179.9961 179.9955 -0.0776 0.0103 179.9373 -0.0142 179.9938 179.9811 -0.0109 -0.0046 179.988 -179.9329 0.0597 0.0199 -179.9961 -179.9881 -0.0041 -0.0105 -179.9945 179.9969 0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5877 LenP2D= 19712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00338 0.00642 0.01351 0.01521 0.02032 0.02141 0.02156 0.02157 0.02158 0.02158 0.02161 0.02162 0.02195 0.02223 0.02233 0.02307 0.02473 0.03151 0.04167 0.05416 0.05534 0.05551 0.09927 0.13026 0.14207 0.14901 0.15527 0.15998 0.16000 0.16009 0.16028 0.16053 0.16116 0.16164 0.16353 0.16780 0.21997 0.22011 0.22399 0.23374 0.23993 0.25194 0.25401 0.27548 0.29620 0.31174 0.31408 0.34095 0.34254 0.34311 0.34478 0.34687 0.35131 0.35269 0.35271 0.35372 0.35432 0.36375 0.41206 0.42179 0.43011 0.45182 0.45204 0.46400 0.46472 0.46518 0.47076 0.49150 0.52924 0.54769 0.59707 RFO step: Lambda=-1.57864663D-07. 1 2 3 0.00185562 0.00000172 0.00000000 0.00000121 0.00000014 0.00000014 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 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 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 3.46605 3.48757 2.67999 2.49109 2.60300 1.91757 1.92250 2.63552 2.84883 2.80355 2.93476 2.09364 2.08866 2.68960 2.68818 2.08815 2.08920 2.08789 2.66403 2.06792 2.66817 2.06817 2.67479 2.07120 2.67161 2.07122 2.07072 1.51877 1.96410 2.12976 2.05937 2.09378 1.91837 2.06086 2.30250 2.02310 2.04474 2.21492 1.99333 1.90974 1.88989 1.89682 1.91722 1.85161 2.07432 2.14321 2.06545 1.94064 1.93064 1.93523 1.89170 1.87580 1.88786 2.10890 2.06533 2.10893 2.10715 2.09448 2.08061 2.00004 2.09919 2.18381 2.10038 2.08874 2.09407 2.10134 2.08705 2.09468 2.08270 2.10069 2.09970 0.01854 -3.07200 -0.00481 -3.12899 0.02644 3.13884 -0.01035 3.11286 -0.07057 3.09037 3.09616 -0.02609 -0.02934 -3.13845 3.05171 -0.05740 -1.35168 0.77873 2.78954 1.85443 -2.29834 -0.28753 -0.50457 2.61485 2.60419 -0.55958 -1.03389 -3.13674 1.05199 3.11182 1.00897 -1.08549 1.09312 -1.00973 -3.10418 -3.13353 0.01579 0.02924 -3.10463 3.13353 -0.05528 -0.03012 3.06425 -0.00789 3.13674 3.12578 -0.01277 0.00971 3.13460 -3.08504 0.03986 -0.01315 -3.14010 3.12540 -0.00156 0.01224 3.13921 -3.11258 0.01439 0.00002 0.00006 0.00008 -0.00004 0.00001 -0.00002 0.00000 -0.00013 0.00004 -0.00008 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00006 -0.00007 0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00033 0.00005 -0.00016 -0.00004 -0.00001 0.00000 -0.00008 0.00010 -0.00004 -0.00006 -0.00010 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00010 -0.00007 0.00007 -0.00001 0.00013 0.00014 -0.00025 -0.00007 0.00005 0.00002 -0.00004 0.00010 0.00019 -0.00007 -0.00014 -0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00011 0.00002 0.00001 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00009 -0.00012 -0.00003 0.00016 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00030 -0.00064 0.00030 -0.00005 -0.00004 -0.00008 -0.00022 0.00015 0.00047 0.00008 0.00083 0.00044 0.00026 0.00031 0.00068 0.00073 -0.00146 -0.00149 -0.00139 -0.00191 -0.00194 -0.00184 0.00032 0.00040 0.00028 0.00035 0.00017 0.00012 0.00011 0.00011 0.00006 0.00006 0.00028 0.00023 0.00023 -0.00005 0.00001 -0.00013 -0.00006 0.00005 -0.00002 0.00013 0.00006 0.00005 0.00006 -0.00002 -0.00001 -0.00005 -0.00009 0.00002 -0.00002 0.00003 0.00006 0.00002 0.00004 -0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00020 0.00019 0.00006 0.00005 -0.00003 0.00001 -0.00009 0.00007 -0.00013 0.00002 0.00002 -0.00011 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00007 0.00010 -0.00035 0.00028 0.00009 0.00011 -0.00023 -0.00001 -0.00018 0.00018 -0.00012 -0.00008 0.00002 0.00006 0.00003 0.00009 -0.00007 0.00001 0.00006 -0.00006 0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00006 0.00002 0.00012 -0.00015 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00069 0.00119 -0.00046 -0.00035 0.00048 0.00020 0.00011 -0.00001 0.00176 0.00189 0.00011 0.00024 -0.00082 -0.00050 -0.00140 -0.00108 -0.00091 -0.00097 -0.00089 -0.00029 -0.00035 -0.00027 0.00130 0.00122 0.00098 0.00090 0.00008 0.00013 0.00011 0.00022 0.00027 0.00025 0.00005 0.00011 0.00008 0.00000 0.00013 0.00008 0.00020 0.00000 -0.00025 -0.00008 -0.00033 -0.00003 0.00002 -0.00016 -0.00011 0.00004 -0.00001 0.00029 0.00024 -0.00001 0.00002 -0.00006 -0.00004 0.00000 -0.00002 0.00005 0.00002 -0.00026 0.00053 0.00024 -0.00010 0.00000 -0.00004 0.00001 -0.00017 0.00017 -0.00017 -0.00004 -0.00008 -0.00007 0.00003 -0.00005 -0.00003 -0.00005 -0.00002 -0.00007 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00008 0.00003 0.00004 -0.00028 0.00027 0.00022 0.00025 -0.00048 -0.00008 -0.00013 0.00021 -0.00016 0.00002 0.00022 0.00000 -0.00011 0.00005 -0.00007 0.00005 0.00003 -0.00005 0.00005 -0.00007 0.00000 0.00004 0.00004 -0.00002 -0.00006 0.00008 -0.00003 0.00004 -0.00003 -0.00010 0.00009 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00039 0.00055 -0.00016 -0.00040 0.00044 0.00012 -0.00011 0.00014 0.00223 0.00197 0.00095 0.00068 -0.00055 -0.00019 -0.00071 -0.00035 -0.00237 -0.00247 -0.00228 -0.00220 -0.00230 -0.00211 0.00162 0.00162 0.00125 0.00125 0.00025 0.00025 0.00022 0.00033 0.00033 0.00030 0.00034 0.00034 0.00031 -0.00005 0.00014 -0.00005 0.00014 0.00005 -0.00027 0.00005 -0.00027 0.00002 0.00009 -0.00018 -0.00011 -0.00001 -0.00010 0.00031 0.00022 0.00002 0.00008 -0.00005 0.00001 -0.00003 -0.00008 0.00006 0.00001 3.46579 3.48810 2.68022 2.49099 2.60300 1.91752 1.92251 2.63535 2.84900 2.80338 2.93472 2.09356 2.08860 2.68963 2.68813 2.08812 2.08914 2.08787 2.66396 2.06790 2.66817 2.06821 2.67477 2.07119 2.67158 2.07121 2.07070 1.51869 1.96413 2.12980 2.05909 2.09405 1.91859 2.06111 2.30202 2.02301 2.04461 2.21513 1.99317 1.90977 1.89010 1.89681 1.91711 1.85166 2.07424 2.14326 2.06548 1.94059 1.93069 1.93516 1.89169 1.87584 1.88790 2.10888 2.06526 2.10902 2.10712 2.09452 2.08058 1.99994 2.09928 2.18382 2.10038 2.08876 2.09404 2.10135 2.08707 2.09465 2.08271 2.10070 2.09968 0.01893 -3.07145 -0.00497 -3.12939 0.02688 3.13896 -0.01046 3.11300 -0.06834 3.09234 3.09710 -0.02540 -0.02989 -3.13864 3.05100 -0.05775 -1.35405 0.77626 2.78726 1.85223 -2.30064 -0.28964 -0.50295 2.61647 2.60544 -0.55833 -1.03364 -3.13649 1.05221 3.11215 1.00930 -1.08519 1.09346 -1.00939 -3.10387 -3.13358 0.01593 0.02919 -3.10448 3.13358 -0.05555 -0.03008 3.06398 -0.00787 3.13683 3.12560 -0.01289 0.00970 3.13451 -3.08473 0.04008 -0.01312 -3.14003 3.12535 -0.00155 0.01222 3.13913 -3.11252 0.01439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000024 0.007487 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.960360e-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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 11 5 11 11 25 26 5 6 7 8 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.8342 1.8455 1.4182 1.3182 1.3774 1.0147 1.0173 1.3947 1.5075 1.4836 1.553 1.1079 1.1053 1.4233 1.4225 1.105 1.1056 1.1049 1.4097 1.0943 1.4119 1.0944 1.4154 1.096 1.4138 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 5 11 11 25 1 1 5 2 2 4 4 4 4 8 8 15 5 5 9 6 6 6 17 17 18 7 7 12 7 7 13 1 1 2 9 9 14 10 10 14 12 12 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 25 26 26 5 6 6 4 7 7 8 15 16 15 16 16 9 10 10 17 18 19 18 19 19 12 20 20 13 21 21 2 3 3 14 22 22 14 23 23 13 24 24 87.0188 112.5348 122.0264 117.9934 119.9645 109.9143 118.0788 131.9236 115.915 117.155 126.9055 114.2095 109.4202 108.2825 108.6796 109.8485 106.0897 118.8497 122.797 118.3416 111.1908 110.6177 110.8805 108.3862 107.4756 108.1665 120.8309 118.3346 120.8331 120.7307 120.0048 119.2101 114.5938 120.2747 125.1231 120.3428 119.6758 119.9812 120.3978 119.5792 120.0161 119.3301 120.3606 120.3039 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 4 4 11 11 5 5 25 25 26 26 1 1 6 6 1 1 1 5 5 5 2 2 4 4 4 4 4 15 15 15 16 16 16 5 5 10 10 5 5 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 11 11 5 5 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 2 3 4 7 1 3 1 2 1 2 2 7 2 7 8 15 16 8 15 16 9 10 9 10 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 1.0625 -176.0127 -0.2754 -179.2781 1.5151 179.8426 -0.5931 178.354 -4.0433 177.0653 177.3967 -1.4947 -1.681 -179.8199 174.8501 -3.2888 -77.4457 44.6177 159.8291 106.2512 -131.6855 -16.474 -28.9098 149.8198 149.2089 -32.0615 -59.2376 -179.722 60.2747 178.2939 57.8095 -62.1938 62.6313 -57.8531 -177.8564 -179.5379 0.9048 1.6754 -177.8819 179.5382 -3.1672 -1.726 175.5686 -0.4521 179.722 179.0942 -0.7318 0.5562 179.5995 -176.7597 2.2837 -0.7533 -179.9147 179.0721 -0.0893 0.7015 179.8634 -178.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.19609999999994 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26SN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.584996 0.000000 2.659483 2.364771 0.000000 1.714940 2.339625 3.737138 0.000000 2.535440 1.380947 3.505943 1.378951 0.000000 2.765002 3.776853 5.149196 1.478470 2.596653 0.000000 3.929545 2.452567 4.787882 2.474515 1.436209 3.125648 0.000000 3.570354 4.583062 5.895341 2.506403 3.449653 1.532481 3.801512 0.000000 4.771184 3.309456 5.570206 3.334816 2.451885 3.766861 1.394847 4.696456 0.000000 4.771377 3.311026 5.571563 3.334603 2.451865 3.766045 1.394914 3.900840 2.416018 0.000000 1.716063 1.314450 1.359779 2.408601 2.192655 3.856587 3.550537 4.661117 4.397086 4.398586 0.000000 6.116573 4.564865 6.873849 4.595160 3.729598 4.798184 2.415959 5.516070 1.394959 2.789663 5.727496 0.000000 6.116717 4.565944 6.874860 4.595047 3.729594 4.797650 2.416067 4.856779 2.789875 1.394866 5.728590 2.415970 0.000000 6.688568 5.077855 7.440854 5.110005 4.225938 5.238060 2.789729 5.585131 2.416108 2.415872 6.288420 1.394892 1.394788 0.000000 2.839509 4.422267 5.414562 2.129722 3.407500 1.097329 4.089588 2.152242 4.565513 4.844051 4.237355 5.630613 5.858823 6.200442 0.000000 3.636614 4.130741 5.811421 2.123736 2.813254 1.096543 2.866829 2.150961 3.164647 3.551214 4.476747 4.025412 4.336043 4.538491 1.747166 0.000000 4.038032 4.453182 6.023987 2.785378 3.310343 2.183371 3.367110 1.094593 4.387762 3.111765 4.775361 5.051030 3.993110 4.884661 3.073715 2.520029 0.000000 4.495275 5.609321 6.929201 3.444517 4.408606 2.167510 4.592356 1.094518 5.304738 4.640824 5.692728 5.969782 5.388616 6.007340 2.467609 2.466571 1.772102 0.000000 3.326042 4.727038 5.635462 2.788184 3.833229 2.181877 4.466268 1.095191 5.496757 4.547044 4.547159 6.419450 5.627778 6.476016 2.518906 3.071703 1.770768 1.772725 0.000000 4.629133 3.379092 5.393490 3.398593 2.689765 3.880815 2.164922 5.078554 1.087463 3.407621 4.294284 2.145579 3.877238 3.395376 4.462540 3.296202 4.986017 5.666803 5.832344 0.000000 4.629668 3.381545 5.395685 3.398586 2.689791 3.880074 2.165083 3.684620 3.407709 1.087548 4.296853 3.877109 2.145420 3.395146 4.960200 3.938157 2.787038 4.508115 4.120573 4.316818 0.000000 6.879309 5.375214 7.600700 5.405272 4.603783 5.538359 3.400208 6.368514 2.154207 3.875751 6.500285 1.086088 3.400152 2.154095 6.254671 4.670330 5.990401 6.733278 7.308412 2.466743 4.963188 0.000000 6.879526 5.376789 7.602265 5.405109 4.603755 5.537583 3.400328 5.328729 3.875961 2.154185 6.501953 3.400165 1.086087 2.153995 6.617027 5.141226 4.343724 5.796323 6.037404 4.963316 2.466563 4.297029 0.000000 7.768601 6.139256 8.497405 6.172777 5.311996 6.206806 3.875787 6.474638 3.400256 3.400112 7.364832 2.154037 2.154053 1.086058 7.149150 5.442986 5.739740 6.792376 7.396598 4.289617 4.289474 2.480796 2.480856 0.000000 2.805045 3.277220 1.014702 4.222544 4.269304 5.519272 5.628326 6.223881 6.414812 6.416056 2.081367 7.753078 7.754024 8.342418 5.614381 6.286509 6.483868 7.215828 5.823991 6.178562 6.180639 8.467393 8.468880 9.411010 0.000000 3.610327 2.644595 1.014649 4.475765 3.968757 5.935340 5.078528 6.673042 5.796983 5.798765 2.081260 7.018078 7.019439 7.555466 6.289340 6.506086 6.682166 7.729262 6.467201 5.646486 5.649291 7.716783 7.718905 8.571901 1.725103 0.000000 1.0725299 0.4167373 0.3432274 -9.91132 -9.90188 -9.89845 -9.89675 -9.89628 -9.89613 -9.89498 -9.89487 -9.87699 -7.71430 -5.73568 -5.73094 -5.72514 -0.91234 -0.83522 -0.78192 -0.75690 -0.71240 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10729 -14.01835 -13.97746 -9.97968 -9.91591 -9.91132 -9.90188 -9.89845 -9.89675 -9.89628 -9.89613 -9.89498 -9.89487 -9.87699 -7.71430 -5.73568 -5.73094 -5.72514 -0.91234 -0.83522 -0.78192 -0.75690 -0.71240 -0.68642 -0.67447 -0.63603 -0.57659 -0.55753 -0.54355 -0.52427 -0.51473 -0.47809 -0.45191 -0.44509 -0.41055 -0.40717 -0.39537 -0.38204 -0.37674 -0.37252 -0.36979 -0.33848 -0.33626 -0.32135 -0.31126 -0.30045 -0.29905 -0.28919 -0.26600 -0.24010 -0.22318 -0.22058 -0.21488 -0.16588 -0.03214 -0.03073 -0.01556 0.01159 0.03703 0.05901 0.09811 0.10088 0.10975 0.11399 0.11735 0.13889 0.13994 0.14073 0.14913 0.16154 0.16699 0.18244 0.18796 0.19586 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74100 1.22742 0.97677 1.00757 1.08541 0.80488 1.79847 1.79473 1.80652 0.20983 0.21040 0.20914 0.71357 0.66599 0.81009 0.42746 0.36939 0.82202 1.15968 0.83039 0.88199 0.71090 0.92956 1.08943 0.94132 -0.08124 0.25053 0.29111 1.15899 0.83143 0.81596 0.70469 0.96843 0.99240 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0.51905 0.23064 0.51918 0.23133 0.52098 0.24827 0.52109 0.24746 0.52086 0.24673 0.49433 0.18751 0.48825 0.17941 1.7271 -0.4451 0.1074 1.7868 -69.9708 -87.8666 -86.8485 7.1573 -1.4964 0.1295 11.5912 -6.3046 -5.2866 7.1573 -1.4964 0.1295 -14.7660 32.2570 -3.6397 10.1179 55.4676 -9.8422 -36.6023 9.2843 -0.2400 -11.0161 -2457.0172 -1048.4964 -380.6536 204.1968 -46.2872 111.3855 -35.9540 -10.3219 7.7530 -613.2459 -557.3255 -257.1282 -9.9482 -25.9369 1.1794 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 0 192.19609999999994 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26SN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677454 0.000000 2.804747 2.392583 0.000000 1.834152 2.384354 3.886342 0.000000 2.655518 1.418187 3.602842 1.394657 0.000000 2.870491 3.855632 5.326903 1.507536 2.650897 0.000000 4.116110 2.476443 4.859408 2.575077 1.483576 3.294085 0.000000 3.560172 4.789870 6.082298 2.569950 3.656327 1.553007 4.218525 0.000000 5.079266 2.886361 5.175103 3.772700 2.502878 4.597530 1.423274 5.628637 0.000000 4.907025 3.748175 6.070184 3.157724 2.551636 3.290863 1.422523 3.855318 2.443682 0.000000 1.845542 1.318227 1.377446 2.533387 2.276383 4.006051 3.633469 4.840616 4.175262 4.788267 0.000000 6.431797 4.275912 6.545798 4.989959 3.806407 5.575809 2.463681 6.507837 1.409744 2.821620 5.576319 0.000000 6.298305 4.899961 7.275209 4.544454 3.839754 4.560501 2.463704 5.055451 2.820206 1.411934 6.050146 2.441843 0.000000 6.959155 5.121403 7.488472 5.310181 4.337215 5.566809 2.854236 6.274932 2.450895 2.452010 6.388359 1.415438 1.413757 0.000000 2.967609 4.429075 5.584024 2.147276 3.390284 1.107907 4.151414 2.177479 5.332213 4.269930 4.359176 6.339418 5.477661 6.406340 0.000000 3.780713 4.164767 5.972582 2.130658 2.802113 1.105273 2.931016 2.190680 4.157992 2.672239 4.607761 4.929339 3.763095 4.772622 1.768567 0.000000 4.002841 4.721016 6.196979 2.847990 3.585782 2.207598 3.918821 1.105000 5.335501 3.356133 4.957058 6.109760 4.488699 5.766853 3.106161 2.564319 0.000000 4.516933 5.806093 7.129808 3.516079 4.597062 2.200740 4.986744 1.105556 6.371045 4.420486 5.880860 7.118613 5.445151 6.728563 2.508384 2.525452 1.792746 0.000000 3.230844 4.945736 5.809817 2.850933 4.054562 2.203561 4.895642 1.104862 6.287805 4.731683 4.714038 7.291625 6.004119 7.178752 2.540454 3.111813 1.781854 1.790151 0.000000 4.955951 2.535725 4.555741 3.991995 2.679733 5.048141 2.168322 6.181613 1.094297 3.429164 3.760731 2.183169 3.914276 3.447195 5.662038 4.770868 5.985667 7.000650 6.708259 0.000000 4.674399 4.090542 6.233931 2.938210 2.790169 2.738538 2.185961 2.937602 3.439967 1.094430 4.912278 3.914789 2.167845 3.436346 3.790938 2.242278 2.335561 3.457515 3.855843 4.337424 0.000000 7.233786 4.915899 7.026971 5.913466 4.674461 6.576928 3.452568 7.570790 2.172241 3.917612 6.204297 1.096034 3.436993 2.180652 7.281749 5.939490 7.192452 8.189974 8.330283 2.513311 5.010574 0.000000 7.021129 5.859529 8.202468 5.235739 4.721955 4.996290 3.452040 5.237362 3.916085 2.173175 6.947852 3.437406 1.096045 2.179522 5.911294 4.155737 4.597457 5.447481 6.238511 5.010010 2.487359 4.346341 0.000000 8.052623 6.186784 8.536739 6.387686 5.432931 6.560510 3.950012 7.209767 3.444566 3.445400 7.466102 2.184509 2.182387 1.095778 7.382168 5.704597 6.667386 7.577949 8.151132 4.355580 4.339785 2.516999 2.515000 0.000000 2.940171 3.302357 1.014733 4.388757 4.373039 5.719316 5.721698 6.390234 6.125387 6.877493 2.099884 7.511599 8.137798 8.423142 5.832972 6.482924 6.612952 7.405561 5.962388 5.520733 6.938653 8.010009 9.031134 9.484420 0.000000 3.737144 2.619689 1.017343 4.567385 3.999126 6.057603 5.048124 6.842709 5.112001 6.324950 2.061027 6.406637 7.411454 7.456622 6.396325 6.592145 6.849336 7.906377 6.648438 4.367989 6.624239 6.755654 8.384486 8.455918 1.759515 0.000000 0.9633457 0.4203769 0.3028099 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= 168 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5832 LenP2D= 19420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -932.790314403925 -932.748612020244 0.041702383681 -932.985108533444 -0.236496513200 -932.922774032204 0.062334501240 -933.097241980208 -0.174467948003 -933.105482647919 -0.008240667711 -933.107059450204 -0.001576802285 -933.107281163818 -0.000221713614 -933.107299777032 -0.000018613214 -933.107302399347 -0.000002622315 -933.107255587412 0.000046811935 -933.107255833951 -0.000000246539 -933.107255799218 0.000000034733 -933.107255904353 -0.000000105135 -933.107255912990 -0.000000008637 -933.107255913291 -0.000000000301 -933.107255913340 -0.000000000049 -933.107255913341 -0.000000000001 -933.107255913 18 9.305355909985e+02 -4.087569332697e+03 1.275507500321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.79488829e-01 -1.75118027e-01 4.22484889e-02 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.059064910 -0.038896277 0.010222307 -0.005108889 0.016931534 -0.004689540 0.024120205 0.017485463 -0.004123649 -0.033263597 -0.006277143 0.006058153 0.010401742 -0.012259076 0.003261624 -0.006706704 -0.008665655 0.002207896 -0.010104384 0.001694622 -0.000238123 -0.000444531 -0.005076715 -0.002567833 -0.003404630 0.003099671 0.011783441 -0.003248118 -0.003241495 -0.011649478 0.005316536 0.039960741 -0.010309582 -0.005895979 0.002527657 0.009200880 -0.005509797 -0.002047351 -0.009611998 -0.013410063 0.000590650 -0.000237030 0.004244308 -0.002231814 0.004394064 -0.005820680 0.002494575 0.002391574 -0.004144388 0.002955981 -0.003330842 -0.002373208 -0.007419983 0.000620914 0.005602704 -0.000690849 -0.003377962 0.005330017 0.000901314 0.003111033 0.005418204 -0.000586915 -0.003156103 -0.003542586 0.001545555 0.005585437 -0.003345969 -0.001300584 -0.005739290 -0.006952343 0.000273931 -0.000169043 0.000757556 -0.002024579 0.000579736 -0.006980314 0.000256745 -0.000216587 0.059064910 0.011898674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.134161090587 -933.134183281615 -0.000022191028 -933.134182024717 0.000001256899 -933.134183491256 -0.000001466540 -933.134277052156 -0.000093560900 -933.134277265120 -0.000000212964 -933.134277156254 0.000000108866 -933.134277290388 -0.000000134134 -933.134277295635 -0.000000005247 -933.134277295707 -0.000000000072 -933.134277295715 -0.000000000008 -933.134277295711 0.000000000004 -933.134277296 12 9.293236100488e+02 -4.035666802339e+03 1.250274085771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -88.108507 -14.028370 -13.987012 -9.995801 -9.934749 -9.930159 -9.913176 -9.909483 -9.900937 -9.900344 -9.900089 -9.899180 -9.894484 -9.888548 -7.710139 -5.732123 -5.728033 -5.721025 -0.895312 -0.830699 -0.769754 -0.737444 -0.698419 -0.679687 -0.667305 -0.635102 -0.579213 -0.550302 -0.541977 -0.520548 -0.512658 -0.478236 -0.447178 -0.439790 -0.409940 -0.401038 -0.390255 -0.378117 -0.370409 -0.366135 -0.362778 -0.341615 -0.334392 -0.320969 -0.315428 -0.306245 -0.294357 -0.288271 -0.273292 -0.241419 -0.221808 -0.218723 -0.213054 -0.171362 -0.053255 -0.031314 -0.020844 -0.015541 0.031521 0.041685 0.073286 0.087212 0.108013 0.110963 0.115690 0.121607 0.135820 0.145540 0.151680 0.159143 0.164882 0.166741 0.177508 0.184154 0.203262 0.213013 0.220427 0.231527 0.238656 0.245293 0.256427 0.266329 0.270284 0.273588 0.292702 0.295467 0.303286 0.310327 0.332552 0.338610 0.342326 0.344492 0.360392 0.362880 0.370447 0.383438 0.391647 0.397596 0.401453 0.404285 0.418966 0.424933 0.433605 0.439329 0.449372 0.455970 0.460923 0.476548 0.502269 0.513234 0.524458 0.533557 0.540129 0.551110 0.577665 0.585356 0.594352 0.618886 0.633204 0.636996 0.650354 0.677577 0.683226 0.699378 0.733255 0.743850 0.773607 0.805409 0.860372 0.889973 0.908032 0.913352 0.935812 0.944048 0.960418 0.963179 0.995160 1.005004 1.047845 1.079177 1.082191 1.104451 1.113972 1.128353 1.139383 1.159933 1.214000 1.231326 1.300075 1.334410 1.342248 1.403777 1.473661 1.501397 5.102687 5.124721 5.227950 7.438644 22.311865 22.449314 22.489364 22.562734 22.574839 22.605098 22.645704 22.683443 22.691967 22.747037 22.789025 31.451769 31.554399 191.697961 121.095916 22.046726 22.045958 15.956758 15.954691 15.955130 15.954224 15.957713 15.955551 15.954476 15.956222 15.955867 15.954379 15.957698 18.391922 17.453916 17.459170 17.470856 1.868730 1.911792 1.510197 1.778985 1.805283 1.697749 1.607902 1.762604 1.507443 1.599479 1.440321 1.677814 1.410911 1.389443 1.329449 1.356861 1.443365 1.095341 1.369350 1.337896 1.334456 1.293941 1.283799 1.286470 1.565268 1.089690 1.201149 1.252930 1.369742 1.509980 1.348369 1.672252 1.647241 1.359242 1.506443 1.562744 1.554234 1.420751 1.897244 1.810527 2.044823 1.826229 1.782622 1.112334 1.294220 1.348786 1.249282 1.499515 1.119787 1.177602 1.186889 1.227552 1.453211 1.061717 1.263348 1.086727 1.899746 1.327534 1.065240 1.063287 1.505223 1.023464 1.215651 1.265672 1.394181 1.460750 1.648992 1.495644 1.375991 1.320901 1.681877 2.018575 1.467059 1.867041 1.489806 1.688650 1.445881 1.609927 1.959910 2.163039 1.818485 1.589935 1.898331 1.829609 1.980339 2.400869 2.347450 2.455214 2.547296 1.814728 2.504808 2.015936 2.188339 2.192286 2.236505 2.147132 2.395563 2.546312 2.304897 2.082794 2.694253 2.139000 2.505884 2.271613 2.719550 2.227723 2.166027 2.747703 2.576714 2.617807 2.694789 2.827570 3.082930 2.979281 2.917905 2.845057 2.801348 2.799142 2.976823 3.090793 3.027272 2.522609 2.652867 2.548861 2.560068 2.668876 2.624246 3.096150 2.727118 2.944944 2.710409 2.831425 3.436096 2.811453 3.963402 2.961191 13.841113 13.893072 13.872727 29.782459 57.409262 57.401541 57.408271 57.406031 57.408730 57.400318 57.389129 57.393048 57.397024 57.394943 57.380246 80.072515 80.070302 495.270135 9.293236100488D+02 PT3517.200S 2017-07-22T14:03:59.000+02:00 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 S N N C C C C C C C C C C C H H H H H H H H H H H H 0.319356 -0.003670 -0.572220 -0.307709 0.171927 -0.480705 0.393267 -0.679531 -0.413253 -0.419856 -0.275717 -0.226202 -0.231515 -0.247634 0.214179 0.236381 0.237758 0.221363 0.218871 0.250307 0.249490 0.230756 0.231449 0.232412 0.318160 0.332337 0.00000 -9.93016 -9.91318 -9.90948 -9.90094 -9.90034 -9.90009 -9.89918 -9.89448 -9.88855 -7.71014 -5.73212 -5.72803 -5.72102 -0.89531 -0.83070 -0.76975 -0.73744 -0.69842 -0.67969 -0.66730 -0.63510 -0.57921 -0.55030 -0.54198 -0.52055 -0.51266 -0.47824 -0.44718 -0.43979 -0.40994 -0.40104 -0.39025 -0.37812 -0.37041 -0.36614 -0.36278 -0.34161 -0.33439 -0.32097 -0.31543 -0.30624 -0.29436 -0.28827 -0.27329 -0.24142 -0.22181 -0.21872 -0.21305 -0.17136 -0.05326 -0.03131 -0.02084 -0.01554 0.03152 0.04169 0.07329 0.08721 0.10801 0.11096 0.11569 0.12161 0.13582 0.14554 0.15168 0.15914 0.16488 0.16674 0.17751 0.18415 0.20326 0.21301 0.22043 0.23153 0.23866 0.24529 0.25643 0.26633 0.27028 0.27359 0.29270 0.29547 0.30329 0.31033 0.33255 0.33861 0.34233 0.34449 0.36039 0.36288 0.37045 0.38344 0.39165 0.39760 0.40145 0.40428 0.41897 0.42493 0.43360 0.43933 0.44937 0.45597 0.46092 0.47655 0.50227 0.51323 0.52446 0.53356 0.54013 0.55111 0.57766 0.58536 0.59435 0.61889 0.63320 0.63700 0.65035 0.67758 0.68323 0.69938 0.73326 0.74385 0.77361 0.80541 0.86037 0.88997 0.90803 0.91335 0.93581 0.94405 0.96042 0.96318 0.99516 1.00500 1.04785 1.07918 1.08219 1.10445 1.11397 1.12835 1.13938 1.15993 1.21400 1.23133 1.30007 1.33441 1.34225 1.40378 1.47366 1.50140 5.10269 5.12472 5.22795 7.43864 22.31187 22.44931 22.48936 22.56273 22.57484 22.60510 22.64570 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22732 0.97817 1.00723 1.08552 0.85373 1.79573 1.79181 1.80781 0.21092 0.21145 0.20963 0.66904 0.61926 0.81613 0.48421 0.40690 0.89795 1.15968 0.83042 0.87745 0.72288 0.93125 1.07942 0.93862 -0.04572 0.26714 0.31181 1.15902 0.83143 0.81657 0.71471 0.97135 0.96873 1.22161 0.16708 0.18364 0.53795 1.17445 0.81392 0.73625 0.65840 0.76910 0.92839 0.85453 0.00760 -0.00300 0.31717 1.17436 0.81391 0.76032 0.38862 0.90541 0.84512 0.83213 -0.22798 0.01519 0.22881 1.17425 0.81421 0.72020 0.68105 0.93560 0.85236 0.88823 0.20059 0.12567 0.10499 1.17436 0.81384 0.75580 0.46081 0.89572 0.88844 0.81486 -0.11000 -0.09466 0.07240 1.17428 0.81437 0.72710 0.68250 0.92386 0.90353 0.86810 0.23329 0.19404 0.14423 1.17439 0.81399 0.75374 0.55713 0.93016 0.88340 0.79474 0.06812 0.17478 0.22378 1.17438 0.81398 0.75100 0.55891 0.91989 0.88118 0.81250 0.05072 0.20264 0.21936 1.17449 0.81418 0.77225 0.43192 0.87931 0.83267 0.81893 0.08273 0.15958 0.23130 1.17441 0.81413 0.75392 0.53062 0.91843 0.88665 0.79975 0.00201 0.15331 0.20476 1.17441 0.81413 0.75389 0.52492 0.92122 0.87922 0.80551 0.05129 0.11745 0.20792 1.17442 0.81417 0.75500 0.53007 0.93539 0.86925 0.79711 0.14621 0.05216 0.16909 0.51159 0.26073 0.51069 0.24295 0.51112 0.26784 0.51101 0.26894 0.51015 0.26743 0.51289 0.22470 0.51859 0.24197 0.51640 0.25965 0.51659 0.25978 0.51621 0.25716 0.49146 0.18226 0.48660 0.18073 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 S N N C C C C C C C C C C C H H H H H H H H H H H H 0.186142 -0.072949 -0.572088 -0.256790 0.264116 -0.497144 0.328427 -0.665289 -0.374239 -0.384553 -0.197355 -0.237992 -0.249962 -0.242867 0.227674 0.246355 0.221041 0.220041 0.222416 0.262416 0.239435 0.223953 0.223636 0.226628 0.326279 0.332669 0.00000 7.36083535e-01 1.68358614e-02 5.13802124e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8709 0.0428 0.1306 1.8760 -71.3696 -79.5023 -93.9982 8.2018 1.7347 4.0517 10.2538 2.1210 -12.3748 8.2018 1.7347 4.0517 -16.0448 46.6808 -18.2274 1.3364 61.3521 -1.5805 -22.9689 9.3445 2.0371 -6.4124 -2619.0627 -1306.2651 -273.4694 297.2451 10.2500 184.7547 -123.1088 -37.0833 -144.3969 -643.4924 -611.4381 -283.3630 -0.8089 -13.1440 35.8453 0 -933.1342773 5.636E-9 3.537E-5 7.623441,1.5769466,-9.2003876,6.0978662,1.2897092,3.0123191 C01 [X(C11H12N2S1)] 0.7360835 0.0168359 0.0513802 @ 0.000034544 -0.000049595 0.000014097 0.000079779 0.000069135 0.000025717 0.000049328 0.000012282 0.000065520 -0.000007922 0.000121081 -0.000039254 -0.000054361 -0.000169052 -0.000022771 -0.000061759 -0.000028650 0.000057857 0.000017475 -0.000002607 -0.000023142 -0.000020989 0.000010455 -0.000004173 -0.000003767 0.000001971 0.000018089 0.000021854 0.000016712 0.000038094 -0.000058905 0.000049565 -0.000029680 0.000014336 -0.000006493 -0.000001734 -0.000005243 0.000003376 -0.000000437 0.000011157 0.000003552 -0.000002829 -0.000007838 0.000006395 -0.000020717 0.000022733 -0.000033393 -0.000020527 -0.000011781 0.000004448 0.000013176 0.000000827 0.000016230 -0.000007613 -0.000005227 0.000001477 0.000011200 -0.000002074 -0.000003856 -0.000008615 0.000018296 -0.000012231 -0.000027097 0.000000473 -0.000006031 -0.000004726 -0.000000004 0.000012730 0.000002521 0.000009454 0.000001459 -0.000002115 -0.000014831 -0.000012988 -0.000037499 -0.000025554 -0.000005974 0.000006658 192.19609999999994 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26SN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000147560 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19609999999994 0 1 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26SN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16497.inp" -scrdir="/scratch/" chk=000147560-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 000147560 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 32 14 14 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 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 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 2 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 (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| 0.000156 0.000032 0.022781 0.003647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.9348455088 172 396 172 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 192.19609999999994 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26SN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677455 0.000000 2.804747 2.392583 0.000000 1.834151 2.384355 3.886342 0.000000 2.655517 1.418188 3.602841 1.394657 0.000000 2.870491 3.855632 5.326903 1.507536 2.650896 0.000000 4.116109 2.476443 4.859408 2.575077 1.483576 3.294084 0.000000 3.560171 4.789870 6.082297 2.569949 3.656327 1.553007 4.218524 0.000000 5.079266 2.886362 5.175104 3.772700 2.502878 4.597531 1.423275 5.628637 0.000000 4.907025 3.748175 6.070185 3.157724 2.551636 3.290862 1.422523 3.855317 2.443683 0.000000 1.845542 1.318227 1.377446 2.533386 2.276383 4.006050 3.633469 4.840615 4.175263 4.788267 0.000000 6.431796 4.275912 6.545798 4.989959 3.806407 5.575809 2.463681 6.507837 1.409743 2.821620 5.576319 0.000000 6.298305 4.899961 7.275209 4.544454 3.839754 4.560501 2.463704 5.055451 2.820207 1.411934 6.050146 2.441843 0.000000 6.959155 5.121404 7.488472 5.310181 4.337215 5.566810 2.854237 6.274932 2.450895 2.452011 6.388360 1.415438 1.413758 0.000000 2.967609 4.429076 5.584024 2.147275 3.390283 1.107907 4.151414 2.177478 5.332213 4.269930 4.359176 6.339417 5.477660 6.406340 0.000000 3.780713 4.164768 5.972582 2.130658 2.802114 1.105273 2.931016 2.190679 4.157993 2.672239 4.607762 4.929339 3.763095 4.772623 1.768567 0.000000 4.002841 4.721016 6.196979 2.847990 3.585782 2.207598 3.918821 1.105000 5.335501 3.356133 4.957058 6.109759 4.488698 5.766854 3.106161 2.564319 0.000000 4.516933 5.806094 7.129808 3.516080 4.597062 2.200740 4.986744 1.105556 6.371046 4.420486 5.880860 7.118613 5.445151 6.728564 2.508385 2.525452 1.792746 0.000000 3.230843 4.945736 5.809816 2.850933 4.054561 2.203561 4.895641 1.104862 6.287805 4.731682 4.714037 7.291625 6.004118 7.178752 2.540455 3.111812 1.781854 1.790152 0.000000 4.955951 2.535726 4.555742 3.991995 2.679733 5.048140 2.168321 6.181612 1.094296 3.429164 3.760732 2.183168 3.914276 3.447195 5.662037 4.770868 5.985666 7.000649 6.708258 0.000000 4.674400 4.090543 6.233932 2.938211 2.790170 2.738539 2.185961 2.937602 3.439968 1.094430 4.912279 3.914789 2.167845 3.436346 3.790938 2.242278 2.335562 3.457515 3.855843 4.337424 0.000000 7.233785 4.915899 7.026971 5.913466 4.674461 6.576928 3.452569 7.570790 2.172240 3.917612 6.204297 1.096035 3.436993 2.180652 7.281749 5.939490 7.192452 8.189974 8.330283 2.513311 5.010574 0.000000 7.021128 5.859529 8.202467 5.235739 4.721955 4.996290 3.452040 5.237362 3.916085 2.173174 6.947851 3.437406 1.096044 2.179523 5.911294 4.155737 4.597457 5.447481 6.238510 5.010010 2.487358 4.346341 0.000000 8.052623 6.186784 8.536740 6.387687 5.432932 6.560510 3.950013 7.209767 3.444566 3.445400 7.466102 2.184509 2.182388 1.095778 7.382168 5.704597 6.667387 7.577949 8.151132 4.355580 4.339785 2.516999 2.515000 0.000000 2.940171 3.302357 1.014732 4.388757 4.373038 5.719316 5.721698 6.390233 6.125387 6.877493 2.099883 7.511598 8.137798 8.423142 5.832971 6.482924 6.612951 7.405561 5.962388 5.520733 6.938653 8.010009 9.031134 9.484420 0.000000 3.737145 2.619689 1.017343 4.567385 3.999126 6.057603 5.048124 6.842709 5.112002 6.324950 2.061028 6.406637 7.411454 7.456623 6.396325 6.592146 6.849336 7.906377 6.648438 4.367990 6.624240 6.755654 8.384486 8.455919 1.759514 0.000000 C11H12N2S 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 0 192.19609999999994 AuxInfo=1/0/N:8,6,14,12,13,9,10,7,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:26SN2NC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7;s7;s1s2s3;s9;s10;s12s13;s6;s6;s8;s8;s8;s9;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9633458 0.4203769 0.3028099 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= 6328 NPrTT= 31704 LenC2= 5832 LenP2D= 19420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.00D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -932.836915583726 -932.698969527899 0.137946055827 -932.977302114053 -0.278332586154 -932.990333821923 -0.013031707870 -933.125551728915 -0.135217906992 -933.132063486590 -0.006511757675 -933.133928636720 -0.001865150131 -933.134209021134 -0.000280384413 -933.134245916581 -0.000036895447 -933.134249285791 -0.000003369209 -933.134269123950 -0.000019838160 -933.134269248136 -0.000000124186 -933.134269207526 0.000000040610 -933.134269316622 -0.000000109095 -933.134269321258 -0.000000004636 -933.134269321430 -0.000000000172 -933.134269321463 -0.000000000033 -933.134269321479 -0.000000000017 -933.134269321 18 9.293235923470e+02 -4.035666622312e+03 1.250273915135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 4.80D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.17D+02 2.24D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 5.25D-01 7.44D-02. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 3.20D-04 1.57D-03. 55 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 5.25D-08 1.80D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 8.50D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.49D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.435 -0.355 166.391 -0.927 -1.629 73.982 411.076 -19.662 342.527 -8.399 -1.119 120.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1178.700S 2017-07-23T20:52:17.000+02:00 -88.10852 -14.02837 -13.98701 -9.99581 -9.93475 -9.93016 -9.91318 -9.90948 -9.90094 -9.90034 -9.90009 -9.89918 -9.89448 -9.88855 -7.71015 -5.73213 -5.72804 -5.72104 -0.89531 -0.83070 -0.76975 -0.73745 -0.69842 -0.67969 -0.66731 -0.63510 -0.57921 -0.55030 -0.54198 -0.52055 -0.51266 -0.47823 -0.44718 -0.43979 -0.40994 -0.40104 -0.39026 -0.37812 -0.37041 -0.36614 -0.36278 -0.34162 -0.33439 -0.32097 -0.31543 -0.30624 -0.29436 -0.28827 -0.27329 -0.24142 -0.22181 -0.21873 -0.21306 -0.17136 -0.05326 -0.03131 -0.02085 -0.01555 0.03152 0.04168 0.07329 0.08721 0.10801 0.11096 0.11570 0.12160 0.13583 0.14554 0.15168 0.15914 0.16488 0.16675 0.17750 0.18416 0.20326 0.21301 0.22043 0.23153 0.23866 0.24531 0.25643 0.26633 0.27027 0.27359 0.29267 0.29547 0.30327 0.31031 0.33255 0.33860 0.34233 0.34449 0.36039 0.36289 0.37045 0.38343 0.39163 0.39759 0.40148 0.40433 0.41896 0.42492 0.43361 0.43933 0.44939 0.45597 0.46091 0.47655 0.50231 0.51328 0.52447 0.53356 0.54012 0.55109 0.57768 0.58535 0.59433 0.61890 0.63320 0.63696 0.65036 0.67754 0.68323 0.69936 0.73324 0.74384 0.77361 0.80540 0.86034 0.88998 0.90803 0.91336 0.93581 0.94406 0.96043 0.96318 0.99516 1.00500 1.04778 1.07918 1.08217 1.10446 1.11398 1.12835 1.13939 1.15997 1.21398 1.23130 1.30008 1.33440 1.34226 1.40377 1.47370 1.50138 5.10268 5.12473 5.22794 7.43863 22.31186 22.44931 22.48936 22.56273 22.57484 22.60510 22.64570 22.68344 22.69196 22.74703 22.78902 31.45177 31.55440 191.69795 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 S N N C C C C C C C C C C C H H H H H H H H H H H H 0.186221 -0.072864 -0.572072 -0.256701 0.264048 -0.497146 0.328408 -0.665282 -0.374201 -0.384523 -0.197575 -0.237988 -0.249937 -0.242889 0.227667 0.246357 0.221040 0.220040 0.222421 0.262396 0.239404 0.223965 0.223619 0.226640 0.326279 0.332673 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 S N N C C C C C C C C C C C 0.186221 -0.072864 0.086880 -0.256701 0.264048 -0.023122 0.328408 -0.001780 -0.111805 -0.145120 -0.197575 -0.014023 -0.026318 -0.016249 0.00000 -7.31087825e-01 -9.87807340e-02 2.00390858e-02 2.17435284e+02 -3.54662416e-01 1.66391084e+02 -9.26679861e-01 -1.62916372e+00 7.39824199e+01 -7.5332 -4.5406 -0.0010 0.0004 0.0011 4.0505 44.5452 82.3312 90.9608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4996 82.3234 90.9392 96.8757 127.0475 190.9720 216.7176 245.1377 273.5288 280.3717 303.2739 321.3402 376.7023 407.6601 411.4194 454.5646 486.7706 533.8397 578.4338 581.6851 615.4583 625.9702 658.6865 675.2383 702.4315 763.1681 774.7903 828.8611 853.4828 924.4263 941.9993 976.8289 988.5305 993.8854 996.9200 1030.0948 1052.9395 1064.9513 1085.8782 1134.3858 1171.4286 1178.4509 1188.8738 1254.6252 1272.1857 1303.1322 1318.2481 1332.4798 1377.8921 1388.5854 1433.0906 1468.5342 1470.5511 1479.5048 1485.0628 1542.8395 1580.2017 1584.4385 1612.7884 1630.6727 2980.7280 2983.8969 3041.7875 3080.0040 3084.5359 3122.5248 3132.9575 3150.2970 3161.3468 3169.8175 3560.7360 3713.0574 3.4673 5.7997 3.4497 4.0979 4.0513 1.0953 4.8103 3.8595 2.0782 1.8540 2.5321 4.2769 2.5947 2.2278 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