Gaussian 09 GINC-KIMIK2132 CBGUSER 000091264 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.4659999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,6,7,13,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:22ClClClCCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s1s2s4;s4s5;s4;s4;s7;s7;s9;s10;s3s11s12;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11492.inp" -scrdir="/scratch/" chk=000091264.chk nprocshared=8 mem=31GB #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 000091264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 5 5 13 5 6 7 8 6 14 15 9 10 16 17 18 11 19 12 20 13 21 13 22 1.7664 1.7663 1.7209 1.4987 1.4987 1.4904 1.495 1.5006 1.0844 1.0857 1.3948 1.395 1.0958 1.0968 1.0958 1.3949 1.086 1.395 1.0869 1.3948 1.0871 1.3947 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 1 1 1 2 2 4 4 5 5 14 4 4 9 4 4 4 16 16 17 7 7 11 7 7 12 9 9 13 10 10 13 3 3 11 4 4 4 4 4 5 5 5 5 5 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 7 8 7 8 8 2 4 6 4 6 14 15 14 15 15 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 120.8225 119.0206 118.2447 116.6278 112.4994 111.9074 119.9241 117.5521 120.6997 117.5364 121.852 118.6208 116.9938 118.6488 111.7269 120.0252 119.974 120.0008 113.0505 110.9833 111.01 106.1441 107.5631 107.8149 119.9963 121.8354 118.1508 119.9941 120.7639 119.2416 120.0068 119.2133 120.7791 120.001 119.1854 120.8137 119.999 119.9999 120.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 1 1 2 2 4 4 10 10 4 4 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 1 2 1 2 14 15 14 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 14 15 14 15 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 3 12 3 12 3 11 3 11 -146.5153 0.8811 0.6889 148.0852 -6.269 140.3991 -145.3181 1.35 -100.1903 79.7995 -29.9907 149.9991 110.651 -69.3592 46.0586 165.1917 -74.9201 -22.849 96.2841 -143.8277 -164.171 -45.0379 74.8504 136.6916 -2.0453 -1.606 -140.343 179.9942 -1.5584 0.0044 178.4518 -179.9812 -0.2179 0.0087 179.7719 -0.0078 179.668 -178.5118 1.164 -0.0183 179.9455 -179.7851 0.1787 179.9882 -0.0019 0.3176 -179.6725 -179.9751 0.0149 0.0616 -179.9483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5271 LenP2D= 17187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00407 0.01651 0.02147 0.02153 0.02157 0.02157 0.02158 0.02159 0.02160 0.02166 0.02409 0.02524 0.03142 0.04192 0.04608 0.05672 0.05818 0.06027 0.10251 0.12045 0.15315 0.15828 0.15979 0.16000 0.16002 0.16029 0.16093 0.16205 0.17961 0.19767 0.21771 0.22046 0.22880 0.23487 0.24079 0.25002 0.25392 0.26812 0.28970 0.30199 0.31554 0.32752 0.33591 0.34043 0.34148 0.34183 0.34913 0.35158 0.35170 0.35265 0.35302 0.35433 0.36445 0.42256 0.42581 0.46372 0.46585 0.46948 0.50304 RFO step: Lambda=-7.50612265D-08. 1 2 3 0.00249514 0.00000287 0.00000000 0.00000235 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.49771 3.48820 3.44770 2.89976 2.95441 2.85881 2.89871 2.85868 2.06817 2.06804 2.67497 2.67925 2.08340 2.08763 2.08767 2.67049 2.07108 2.66702 2.07002 2.65971 2.06684 2.66232 2.06682 2.08418 2.07332 2.07994 2.05588 1.97210 1.93190 2.08868 2.07622 2.09565 2.06110 2.07263 2.05461 2.03749 2.05056 2.01005 2.10832 2.09639 2.07631 1.95299 1.90746 1.93032 1.89893 1.88804 1.88457 2.11133 2.09033 2.08153 2.10999 2.09117 2.08188 2.07046 2.11052 2.10220 2.07180 2.10961 2.10177 2.07822 2.07850 2.12646 -2.49352 0.00420 0.04141 2.53912 -0.04470 2.51656 -2.54269 0.01857 -1.98017 1.23288 -0.79180 2.42125 1.73515 -1.33498 0.60090 2.70534 -1.50538 -0.57446 1.52999 -2.68073 -3.11053 -1.00609 1.06638 2.45313 -0.04319 0.02958 -2.46674 -3.07353 0.06696 -0.00259 3.13790 3.07700 -0.08240 0.00556 3.12935 0.00023 3.14127 -3.14027 0.00077 -0.00606 3.13105 -3.12994 0.00717 -3.13978 -0.00077 0.00237 3.14138 -3.14053 0.00365 0.00553 -3.13348 0.00000 0.00002 0.00008 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00029 0.00014 0.00045 -0.00002 -0.00018 0.00018 -0.00006 0.00001 0.00001 0.00002 0.00006 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00025 -0.00008 -0.00001 -0.00005 0.00028 -0.00003 0.00030 0.00007 -0.00018 -0.00008 0.00026 -0.00021 -0.00008 -0.00004 -0.00003 0.00036 -0.00028 -0.00007 -0.00019 -0.00012 -0.00013 0.00019 0.00020 0.00007 0.00006 -0.00007 0.00001 0.00004 0.00000 -0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00006 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00013 0.00000 0.00013 0.00021 0.00023 -0.00024 -0.00022 0.00197 0.00168 0.00175 0.00146 0.00207 0.00178 -0.00290 -0.00287 -0.00295 -0.00274 -0.00270 -0.00278 -0.00306 -0.00303 -0.00310 -0.00071 -0.00046 -0.00063 -0.00039 -0.00017 -0.00025 0.00010 0.00002 0.00028 -0.00001 -0.00002 -0.00031 -0.00005 -0.00003 0.00003 0.00005 -0.00011 -0.00008 0.00018 0.00020 -0.00003 -0.00009 -0.00005 -0.00010 0.00011 0.00017 0.00009 0.00014 -0.00017 -0.00012 0.00005 -0.00012 0.00002 0.00006 -0.00016 0.00000 -0.00003 0.00000 -0.00008 0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00011 0.00007 0.00008 -0.00030 0.00016 -0.00003 0.00002 0.00016 -0.00015 0.00001 -0.00005 0.00004 0.00021 -0.00006 -0.00006 0.00012 -0.00010 -0.00001 0.00006 0.00008 0.00006 -0.00010 -0.00006 -0.00005 -0.00003 0.00007 -0.00005 0.00004 -0.00004 0.00001 0.00001 -0.00005 0.00003 -0.00006 0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00035 0.00007 0.00060 0.00032 0.00043 0.00028 0.00049 0.00035 0.00144 0.00123 0.00144 0.00124 0.00122 0.00102 -0.00077 -0.00080 -0.00077 -0.00070 -0.00073 -0.00070 -0.00063 -0.00065 -0.00063 0.00019 0.00008 0.00000 -0.00010 -0.00025 -0.00033 -0.00005 -0.00014 0.00016 0.00035 -0.00004 0.00015 0.00004 -0.00004 0.00012 0.00005 0.00015 0.00007 -0.00004 -0.00012 -0.00003 0.00008 0.00004 0.00015 -0.00006 -0.00017 0.00002 -0.00009 0.00013 0.00017 0.00019 0.00033 0.00000 -0.00012 0.00003 -0.00006 -0.00002 0.00001 -0.00006 0.00010 -0.00003 0.00001 -0.00005 0.00002 -0.00001 -0.00006 0.00002 -0.00006 -0.00002 0.00001 -0.00001 -0.00036 -0.00001 0.00007 -0.00036 0.00043 -0.00007 0.00032 0.00023 -0.00033 -0.00007 0.00021 -0.00017 0.00014 -0.00011 -0.00010 0.00048 -0.00038 -0.00007 -0.00013 -0.00004 -0.00007 0.00010 0.00014 0.00001 0.00003 0.00000 -0.00003 0.00008 -0.00004 -0.00004 -0.00002 0.00004 -0.00002 -0.00009 0.00009 0.00000 -0.00003 -0.00004 0.00007 0.00035 0.00020 0.00060 0.00046 0.00064 0.00051 0.00025 0.00012 0.00340 0.00291 0.00319 0.00270 0.00329 0.00280 -0.00368 -0.00367 -0.00372 -0.00344 -0.00343 -0.00348 -0.00369 -0.00368 -0.00373 -0.00052 -0.00038 -0.00063 -0.00049 -0.00042 -0.00059 0.00005 -0.00011 0.00044 0.00034 -0.00006 -0.00016 -0.00001 -0.00007 0.00015 0.00009 0.00004 -0.00001 0.00014 0.00009 -0.00007 -0.00001 -0.00001 0.00005 0.00005 0.00000 0.00011 0.00005 3.49785 3.48837 3.44789 2.90009 2.95441 2.85869 2.89874 2.85862 2.06815 2.06806 2.67491 2.67936 2.08337 2.08763 2.08762 2.67051 2.07106 2.66696 2.07004 2.65964 2.06683 2.66233 2.06681 2.08382 2.07331 2.08000 2.05553 1.97253 1.93183 2.08900 2.07645 2.09532 2.06103 2.07285 2.05444 2.03763 2.05046 2.00995 2.10880 2.09601 2.07624 1.95286 1.90742 1.93025 1.89902 1.88818 1.88459 2.11136 2.09033 2.08150 2.11007 2.09113 2.08184 2.07045 2.11056 2.10218 2.07171 2.10970 2.10177 2.07819 2.07847 2.12653 -2.49317 0.00440 0.04201 2.53958 -0.04406 2.51707 -2.54244 0.01869 -1.97677 1.23580 -0.78862 2.42395 1.73844 -1.33218 0.59722 2.70167 -1.50910 -0.57790 1.52656 -2.68421 -3.11423 -1.00977 1.06265 2.45261 -0.04357 0.02895 -2.46723 -3.07396 0.06637 -0.00254 3.13779 3.07744 -0.08206 0.00550 3.12919 0.00022 3.14120 -3.14012 0.00086 -0.00602 3.13104 -3.12980 0.00725 -3.13984 -0.00078 0.00236 3.14142 -3.14048 0.00365 0.00563 -3.13343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.007914 0.002495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.566586e-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 1 2 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 5 5 13 5 6 7 8 6 14 15 9 10 16 17 18 11 19 12 20 13 21 13 22 1.8509 1.8459 1.8244 1.5345 1.5634 1.5128 1.5339 1.5128 1.0944 1.0944 1.4155 1.4178 1.1025 1.1047 1.1047 1.4132 1.096 1.4113 1.0954 1.4075 1.0937 1.4088 1.0937 -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 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 5 5 6 6 7 1 1 1 2 2 4 4 5 5 14 4 4 9 4 4 4 16 16 17 7 7 11 7 7 12 9 9 13 10 10 13 3 3 11 4 4 4 4 4 5 5 5 5 5 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 7 8 7 8 8 2 4 6 4 6 14 15 14 15 15 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 119.4149 118.7927 119.1717 117.7935 112.993 110.6897 119.6726 118.9585 120.0717 118.0926 118.753 117.7204 116.7398 117.4887 115.1674 120.7976 120.1142 118.9639 111.8982 109.2895 110.5989 108.8005 108.1769 107.9781 120.9703 119.7668 119.2629 120.8935 119.8155 119.2832 118.6288 120.9238 120.4473 118.7052 120.8718 120.4226 119.073 119.0895 121.8374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 1 1 2 2 4 4 10 10 4 4 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 1 2 1 2 14 15 14 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 14 15 14 15 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 3 12 3 12 3 11 3 -142.8682 0.2404 2.3724 145.481 -2.5609 144.1884 -145.6854 1.0639 -113.4554 70.6391 -45.3671 138.7275 99.4167 -76.4888 34.4288 155.0045 -86.2518 -32.914 87.6617 -153.5946 -178.2205 -57.6448 61.0989 140.5541 -2.4744 1.695 -141.3335 -176.1005 3.8365 -0.1487 179.7884 176.2988 -4.7211 0.3186 179.2987 0.0134 179.9813 -179.924 0.0439 -0.3471 179.396 -179.3325 0.4106 -179.8959 -0.0442 0.136 179.9877 -179.9391 0.2092 0.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.4659999999999 AuxInfo=1/0/N:8,9,10,11,12,6,7,13,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:22ClClClCCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s1s2s4;s4s5;s4;s4;s7;s7;s9;s10;s3s11s12;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97444 1.01050 1.08897 0.90714 1.78614 1.80299 1.79920 0.22848 0.22690 0.22742 0.71460 0.93092 0.88043 0.58368 0.93163 0.86255 0.74384 1.22402 0.97453 1.01039 1.09014 0.91985 1.80110 1.78452 1.80254 0.22708 0.22849 0.22718 0.90635 0.69541 0.92257 0.89236 0.54900 0.94043 0.74381 1.22405 0.97430 1.00997 1.08740 0.92260 1.78365 1.80191 1.80349 0.22823 0.22752 0.22694 0.68771 0.91146 0.93654 0.53251 0.94775 0.95182 1.17418 0.81396 0.73889 0.39556 0.88239 0.87827 0.89466 -0.03909 -0.02462 0.01881 1.17431 0.81399 0.71670 0.80386 0.83138 0.80115 0.95860 0.12548 0.07906 0.19007 1.17416 0.81427 0.73240 0.58501 0.93732 0.90078 0.87560 0.22346 0.18667 0.11888 1.17432 0.81384 0.75570 0.39023 0.89631 0.80889 0.91521 -0.16046 0.12669 -0.25425 1.17419 0.81424 0.72762 0.69463 0.93855 0.88954 0.91152 0.22371 0.17214 0.18289 1.17434 0.81398 0.75206 0.55030 0.92315 0.79550 0.91900 0.06540 0.23953 0.18760 1.17434 0.81398 0.75258 0.53871 0.92627 0.78958 0.92209 0.10333 0.20644 0.18764 1.17434 0.81404 0.75231 0.50240 0.92966 0.79536 0.91032 0.04256 0.18666 0.09085 1.17434 0.81404 0.75237 0.51084 0.92352 0.80021 0.91118 0.00708 0.21757 0.09491 1.17436 0.81398 0.75298 0.61478 0.79914 0.85304 0.95215 -0.05984 0.21477 0.06633 0.51384 0.20827 0.51311 0.21748 0.51266 0.25567 0.51148 0.24921 0.51269 0.25593 0.51961 0.23106 0.51882 0.22958 0.51629 0.22996 0.51603 0.22930 0.3936 -2.3205 0.3862 2.3851 -107.1675 -98.2787 -89.4794 -5.0076 0.8448 -3.1146 -8.8590 0.0298 8.8291 -5.0076 0.8448 -3.1146 -23.5707 -55.0999 5.3104 -9.7613 -33.2938 6.7336 -17.1713 -18.8373 1.1683 3.6436 -4432.3278 -687.9206 -461.6919 -90.3831 23.4492 -66.4882 -8.8490 29.5946 -32.6885 -835.8398 -768.0696 -199.3843 -24.0307 10.2903 -23.5131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:8,9,10,11,12,6,7,13,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:22ClClClCCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s1s2s4;s4s5;s4;s4;s7;s7;s9;s10;s3s11s12;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040939 0.000000 8.685446 6.752096 0.000000 2.931307 2.932664 6.151359 0.000000 1.850910 1.845876 7.078042 1.534487 0.000000 2.902695 2.885394 7.085600 1.563407 1.512750 0.000000 4.231092 3.214604 4.640473 1.512816 2.631250 2.653023 0.000000 3.201053 4.257486 6.840951 1.533933 2.641019 2.652103 2.540565 0.000000 5.393050 4.133078 4.106625 2.546608 3.675095 3.163453 1.415533 3.475836 0.000000 4.679253 3.445338 4.106604 2.539889 3.327333 3.847302 1.417800 3.264984 2.440830 0.000000 6.643590 5.034353 2.793753 3.848300 4.915795 4.542128 2.461611 4.676460 1.413164 2.829468 0.000000 6.071093 4.478330 2.795122 3.841979 4.656576 5.043982 2.461052 4.519979 2.828062 1.411325 2.461247 0.000000 6.905232 5.157664 1.824444 4.327144 5.290605 5.300882 2.816030 5.078748 2.425680 2.426246 1.407456 1.408839 0.000000 3.800067 2.947436 6.805104 2.299598 2.230700 1.094428 2.850709 3.575114 2.957160 4.086991 4.223442 5.082922 5.115194 0.000000 2.985863 3.794497 8.018750 2.287700 2.239265 1.094362 3.557257 2.814689 3.986334 4.772509 5.393180 6.000507 6.233676 1.847722 0.000000 2.771825 4.583172 7.926379 2.197697 2.791126 2.781134 3.502160 1.102486 4.405078 4.257471 5.683617 5.568178 6.148576 3.833666 2.558316 0.000000 4.242808 5.083893 6.650706 2.166320 3.520818 3.128584 2.769754 1.104724 3.296631 3.623877 4.414271 4.665841 4.971106 3.884772 3.191466 1.794690 0.000000 3.456898 4.503622 6.721231 2.183075 3.127387 3.546155 2.816854 1.104745 3.937863 3.037377 4.936655 4.246735 5.038768 4.442354 3.825805 1.787688 1.787250 0.000000 5.515905 4.501605 4.964506 2.757300 3.830553 2.890396 2.178373 3.629539 1.095968 3.436078 2.170788 3.924023 3.418198 2.538392 3.525412 4.386996 3.310913 4.342343 0.000000 4.195639 3.302423 4.963978 2.746474 3.210004 4.106406 2.180475 3.269277 3.435493 1.095407 3.924812 2.168896 3.418352 4.534586 4.967200 4.125096 3.880515 2.780426 4.344488 0.000000 7.556902 5.906985 2.921838 4.731028 5.794993 5.220531 3.455540 5.526869 2.186744 3.923160 1.093727 3.448911 2.176537 4.758666 5.992859 6.492111 5.126809 5.878068 2.511020 5.018488 0.000000 6.652043 5.051514 2.923129 4.722624 5.402792 5.978624 3.455180 5.294663 3.921723 2.184520 3.448498 1.093712 2.177508 6.062412 6.938036 6.315451 5.509631 4.836968 5.017670 2.508387 4.346315 0.000000 1.2796439 0.2488279 0.2352122 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5243 LenP2D= 17031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.72D-04 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1765.53884581579 -1765.57419719876 -0.035351382974 -1765.75818953245 -0.183992333687 -1765.76018330923 -0.001993776783 -1765.80076440977 -0.040581100540 -1765.80165543700 -0.000891027226 -1765.80175642110 -0.000100984098 -1765.80176936593 -0.000012944829 -1765.80176986595 -0.000000500019 -1765.80188271369 -0.000112847743 -1765.80188299148 -0.000000277790 -1765.80188281752 0.000000173955 -1765.80188306988 -0.000000252357 -1765.80188307481 -0.000000004925 -1765.80188307504 -0.000000000232 -1765.80188307510 -0.000000000061 -1765.80188307511 -0.000000000010 -1765.80188308 17 1.760966380198e+03 -6.295286777762e+03 1.708626784154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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. 1.54864121e-01 -9.12945021e-01 1.51928037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030350704 -0.000040638 -0.019003535 -0.012623085 0.030184176 0.004410037 -0.045463975 0.008187799 0.000090944 -0.019781587 -0.013064566 -0.005913664 0.001393765 -0.007792836 0.011033880 0.013119288 -0.002808512 0.028098983 0.013592932 0.004105354 0.002887642 0.006775809 -0.014931955 -0.014356021 -0.005555094 -0.003404262 0.004331210 -0.001953675 0.002174353 -0.006532581 -0.006043851 -0.004174937 0.010888490 -0.002284560 0.004781143 -0.013186570 0.029049809 -0.005112946 0.000697507 -0.005775362 0.003391771 0.003370833 0.005922897 -0.003173833 -0.001521744 0.005817591 0.001161550 0.000229453 -0.005222418 -0.002098118 0.001223386 -0.000525137 0.000391513 -0.006494630 0.004918659 -0.001240614 0.003689301 0.003621558 0.001621848 -0.003941775 -0.004899289 -0.000454134 0.003291064 -0.004434979 0.002297845 -0.003292210 0.045463975 0.011451922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1765.81941734002 -1765.81943169832 -0.000014358306 -1765.81943149676 0.000000201568 -1765.81943179628 -0.000000299529 -1765.81943180020 -0.000000003920 -1765.81943180153 -0.000000001328 -1765.81943180158 -0.000000000046 -1765.81943180160 -0.000000000025 -1765.81943180 8 1.759943162194e+03 -6.244540767974e+03 1.683905137043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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. (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 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 -100.712058 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22400 0.97468 1.01081 1.09059 0.91447 1.78679 1.80274 1.79757 0.22879 0.22723 0.22784 0.71774 0.92387 0.85620 0.64323 0.94952 0.85660 0.74385 1.22399 0.97474 1.01071 1.09201 0.92201 1.80083 1.78331 1.80287 0.22735 0.22898 0.22736 0.89989 0.67457 0.92420 0.90784 0.57219 0.96063 0.74383 1.22402 0.97458 1.01041 1.08789 0.92811 1.78232 1.80208 1.80314 0.22889 0.22779 0.22738 0.66344 0.91018 0.92718 0.57409 0.96787 0.97185 1.17431 0.81400 0.73387 0.47724 0.86099 0.86247 0.87034 -0.03329 -0.01437 0.04309 1.17457 0.81394 0.71860 0.84183 0.79736 0.76047 0.92263 0.13499 0.08281 0.17193 1.17426 0.81428 0.73510 0.61192 0.91851 0.89499 0.85872 0.20969 0.18305 0.10094 1.17437 0.81392 0.75404 0.42072 0.88442 0.81523 0.89213 -0.17102 0.09497 -0.18577 1.17424 0.81427 0.72729 0.70704 0.93746 0.87169 0.90318 0.21304 0.16259 0.19065 1.17439 0.81401 0.75122 0.56748 0.91222 0.80247 0.89848 0.06339 0.24077 0.18922 1.17439 0.81400 0.75297 0.55696 0.91833 0.79699 0.89601 0.09797 0.20187 0.18743 1.17438 0.81408 0.75297 0.52088 0.92275 0.80318 0.89177 0.05059 0.17596 0.10144 1.17438 0.81408 0.75339 0.52479 0.91281 0.81058 0.89374 0.00112 0.21248 0.11429 1.17452 0.81399 0.75160 0.64602 0.75144 0.85056 0.92745 -0.04091 0.18794 0.04637 0.50779 0.21789 0.50797 0.22445 0.50858 0.26177 0.50827 0.26067 0.50865 0.25580 0.51473 0.23907 0.51409 0.23135 0.51150 0.23263 0.51132 0.23167 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 Cl Cl Cl C C C C C C C C C C H H H H H H H H H 0.023491 0.022667 -0.055050 0.211335 -0.419134 -0.501462 0.506984 -0.701440 -0.413645 -0.396921 -0.207996 -0.211662 -0.108974 0.274318 0.267581 0.229654 0.231061 0.235552 0.246201 0.254558 0.255871 0.257012 0.00000 2.77157094e-01 -9.95528160e-01 2.82452656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7045 -2.5304 0.7179 2.7230 -109.7854 -98.0995 -90.1845 -5.2364 1.4218 -3.7229 -10.4290 1.2570 9.1720 -5.2364 1.4218 -3.7229 -13.8341 -56.7498 20.8739 -11.1378 -37.0662 16.0904 -15.6776 -18.9589 5.8719 6.0869 -4697.4229 -751.7299 -460.5669 -95.6802 45.8038 -71.3222 13.7080 54.8696 -5.5264 -882.8203 -799.7524 -204.3788 -19.0969 17.6392 -24.5569 0 -1765.8194318 8.129E-9 3.458E-5 -7.7536768,0.934527,6.8191498,-3.8931721,1.057058,-2.7678992 C01 [X(C10H9Cl3)] 0.2771571 -0.9955282 0.2824527 @ 0.000002777 0.000017399 -0.000005603 -0.000003568 0.000014076 -0.000007037 -0.000079277 0.000017194 -0.000003175 -0.000085475 -0.000004062 -0.000112125 0.000029837 -0.000066940 0.000023902 -0.000005178 0.000016915 0.000029950 0.000015464 -0.000026147 0.000090602 0.000036624 0.000009051 0.000027209 0.000024954 0.000040892 -0.000018434 -0.000015854 -0.000006673 -0.000018376 -0.000052681 0.000018759 -0.000005266 -0.000017433 0.000013660 -0.000021863 0.000152357 -0.000030667 0.000023914 0.000008204 -0.000005392 -0.000006153 -0.000002655 0.000000420 -0.000012146 -0.000008419 0.000005638 -0.000002188 0.000007737 -0.000004005 0.000007682 -0.000011055 -0.000008565 0.000012207 -0.000006581 0.000002085 -0.000005358 0.000002717 -0.000007399 0.000000994 0.000006359 0.000010364 -0.000004349 0.000001148 -0.000006602 0.000005613 226.4659999999999 AuxInfo=1/0/N:8,9,10,11,12,6,7,13,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:22ClClClCCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s1s2s4;s4s5;s4;s4;s7;s7;s9;s10;s3s11s12;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000091264 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.4659999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,6,7,13,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:22ClClClCCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s1s2s4;s4s5;s4;s4;s7;s7;s9;s10;s3s11s12;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22662.inp" -scrdir="/scratch/" chk=000091264-Freq.chk nprocshared=8 mem=31GB #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 000091264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000146 0.000039 0.033534 0.013503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.029204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.8730047529 172 384 172 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 226.4659999999999 AuxInfo=1/0/N:8,9,10,11,12,6,7,13,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:22ClClClCCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s1s2s4;s4s5;s4;s4;s7;s7;s9;s10;s3s11s12;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040939 0.000000 8.685446 6.752096 0.000000 2.931307 2.932664 6.151360 0.000000 1.850911 1.845876 7.078043 1.534487 0.000000 2.902694 2.885394 7.085601 1.563407 1.512750 0.000000 4.231092 3.214604 4.640473 1.512817 2.631250 2.653023 0.000000 3.201054 4.257487 6.840951 1.533933 2.641020 2.652103 2.540565 0.000000 5.393050 4.133078 4.106625 2.546609 3.675096 3.163453 1.415533 3.475836 0.000000 4.679253 3.445339 4.106604 2.539890 3.327334 3.847302 1.417801 3.264984 2.440830 0.000000 6.643591 5.034353 2.793754 3.848301 4.915796 4.542128 2.461611 4.676460 1.413164 2.829468 0.000000 6.071093 4.478330 2.795122 3.841979 4.656577 5.043982 2.461052 4.519979 2.828063 1.411325 2.461248 0.000000 6.905232 5.157664 1.824445 4.327144 5.290605 5.300882 2.816030 5.078748 2.425680 2.426245 1.407456 1.408839 0.000000 3.800067 2.947436 6.805104 2.299598 2.230700 1.094428 2.850709 3.575114 2.957161 4.086992 4.223442 5.082923 5.115194 0.000000 2.985863 3.794498 8.018751 2.287700 2.239264 1.094362 3.557257 2.814689 3.986334 4.772509 5.393180 6.000507 6.233675 1.847722 0.000000 2.771825 4.583172 7.926379 2.197697 2.791126 2.781134 3.502160 1.102485 4.405078 4.257471 5.683617 5.568177 6.148575 3.833666 2.558316 0.000000 4.242808 5.083893 6.650706 2.166321 3.520818 3.128585 2.769754 1.104724 3.296631 3.623877 4.414271 4.665841 4.971106 3.884771 3.191466 1.794690 0.000000 3.456897 4.503621 6.721232 2.183075 3.127387 3.546155 2.816854 1.104744 3.937863 3.037377 4.936655 4.246735 5.038768 4.442354 3.825804 1.787687 1.787250 0.000000 5.515905 4.501605 4.964506 2.757301 3.830553 2.890397 2.178372 3.629539 1.095968 3.436078 2.170788 3.924023 3.418197 2.538393 3.525412 4.386996 3.310913 4.342343 0.000000 4.195638 3.302423 4.963979 2.746473 3.210004 4.106405 2.180475 3.269277 3.435493 1.095407 3.924812 2.168897 3.418352 4.534586 4.967200 4.125095 3.880515 2.780425 4.344488 0.000000 7.556902 5.906985 2.921838 4.731029 5.794993 5.220532 3.455540 5.526869 2.186743 3.923160 1.093727 3.448911 2.176537 4.758665 5.992858 6.492111 5.126810 5.878069 2.511019 5.018489 0.000000 6.652042 5.051513 2.923130 4.722623 5.402791 5.978624 3.455180 5.294662 3.921723 2.184519 3.448499 1.093712 2.177508 6.062412 6.938035 6.315450 5.509630 4.836968 5.017670 2.508387 4.346315 0.000000 C10H9Cl3 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 0 226.4659999999999 AuxInfo=1/0/N:8,9,10,11,12,6,7,13,4,5,3,1,2/E:(2,3)(4,5)(12,13)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:22ClClClCCCC3CC3C3C3C3C3HHHHHHHHH/rB:;;;s1s2s4;s4s5;s4;s4;s7;s7;s9;s10;s3s11s12;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2796438 0.2488279 0.2352121 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= 5886 NPrTT= 28263 LenC2= 5243 LenP2D= 17031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.72D-04 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1765.58780731119 -1765.60148726371 -0.013679952521 -1765.77424271224 -0.172755448526 -1765.77728566208 -0.003042949845 -1765.81761326884 -0.040327606760 -1765.81919597794 -0.001582709103 -1765.81932886139 -0.000132883449 -1765.81935477758 -0.000025916187 -1765.81935591335 -0.000001135775 -1765.81941637564 -0.000060462282 -1765.81941649429 -0.000000118652 -1765.81941638665 0.000000107634 -1765.81941668352 -0.000000296865 -1765.81941669172 -0.000000008202 -1765.81941669226 -0.000000000542 -1765.81941669231 -0.000000000052 -1765.81941669232 -0.000000000003 -1765.81941669 17 1.759943171237e+03 -6.244540813773e+03 1.683905221091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280394. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.74D-15 1.45D-09 XBig12= 2.95D+02 8.01D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.74D-15 1.45D-09 XBig12= 5.07D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 9.74D-15 1.45D-09 XBig12= 4.63D-01 1.42D-01. 66 vectors produced by pass 3 Test12= 9.74D-15 1.45D-09 XBig12= 7.31D-04 4.15D-03. 50 vectors produced by pass 4 Test12= 9.74D-15 1.45D-09 XBig12= 1.31D-07 3.11D-05. 7 vectors produced by pass 5 Test12= 9.74D-15 1.45D-09 XBig12= 1.76D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 9.74D-15 1.45D-09 XBig12= 3.43D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.195 -12.442 102.556 -6.972 -12.468 104.360 311.280 -28.235 181.323 -21.287 -41.648 201.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699.100S 2017-06-19T05:57:36.000+02:00 -100.71206 -100.71096 -100.70684 -10.02710 -9.97483 -9.95982 -9.93676 -9.93439 -9.92926 -9.92845 -9.92744 -9.92590 -9.90871 -9.19091 -9.18978 -9.18587 -7.01703 -7.01605 -7.01161 -7.00296 -7.00247 -7.00171 -7.00131 -6.99793 -6.99756 -0.86057 -0.81643 -0.77711 -0.75779 -0.75280 -0.69897 -0.68794 -0.65839 -0.57627 -0.56928 -0.54447 -0.51199 -0.47621 -0.45027 -0.43716 -0.43506 -0.41695 -0.39758 -0.38885 -0.38011 -0.36925 -0.36165 -0.35474 -0.34515 -0.33192 -0.32469 -0.30921 -0.29442 -0.27691 -0.27289 -0.26929 -0.26578 -0.25056 -0.24523 -0.22401 -0.06425 -0.05835 -0.05091 -0.02752 -0.01883 0.05096 0.07313 0.08411 0.09341 0.09736 0.10965 0.13407 0.13525 0.14029 0.15075 0.15280 0.16109 0.17563 0.19533 0.20190 0.20762 0.21935 0.23923 0.25208 0.26410 0.27801 0.28806 0.29613 0.31506 0.31792 0.33211 0.34578 0.35224 0.35501 0.36165 0.37118 0.37594 0.38961 0.39073 0.39796 0.40047 0.42299 0.43142 0.43842 0.45298 0.45951 0.49060 0.49536 0.51079 0.52845 0.55230 0.56381 0.59882 0.60679 0.62291 0.63021 0.68287 0.68982 0.69742 0.70000 0.72107 0.73432 0.75665 0.76623 0.78650 0.83958 0.85878 0.87580 0.91281 0.92379 0.94772 0.96279 0.98423 1.01200 1.03143 1.04434 1.08000 1.08665 1.10152 1.13931 1.17526 1.18324 1.20258 1.22753 1.23664 1.35555 1.45444 5.87094 5.87772 5.88758 5.89682 5.90202 5.90553 5.91389 5.91602 5.92908 8.68000 8.78745 8.80537 22.26579 22.43758 22.50975 22.55669 22.58307 22.58765 22.63587 22.66073 22.68604 22.76502 217.56498 217.68379 217.70735 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 Cl Cl Cl C C C C C C C C C C H H H H H H H H H 0.023481 0.022683 -0.055052 0.211418 -0.419120 -0.501507 0.506928 -0.701530 -0.413598 -0.396937 -0.207964 -0.211689 -0.108977 0.274318 0.267586 0.229668 0.231073 0.235569 0.246195 0.254575 0.255854 0.257027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl C C C C C C C C C C 0.023481 0.022683 -0.055052 0.211418 -0.419120 0.040397 0.506928 -0.005219 -0.167403 -0.142362 0.047890 0.045339 -0.108977 0.00000 2.38906946e-01 -1.01586691e+00 2.41974952e-01 1.86195248e+02 -1.24419550e+01 1.02555558e+02 -6.97209684e+00 -1.24681570e+01 1.04360165e+02 -8.4616 -0.0036 -0.0035 -0.0017 4.4764 7.9966 38.8517 54.8488 71.0101 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 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