Gaussian 09 GINC-KIMIK2070 CBGUSER 000270844 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.85886099999993 0 1 AuxInfo=1/0/N:11,12,14,15,9,10,13,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:28ClClClClP4OOO1CCCCCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s1s2s5;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15230.inp" -scrdir="/scratch/" chk=000270844.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270844 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 35 35 35 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 13 13 14 15 6 7 8 13 9 10 11 16 17 12 18 19 14 20 21 15 22 23 24 25 26 27 28 1.7632 1.763 1.7984 1.7992 1.6303 1.6534 1.4674 1.9533 1.4644 1.4547 1.5268 1.107 1.1063 1.5287 1.1101 1.1078 1.5186 1.1179 1.1101 1.5195 1.113 1.1131 1.1189 1.1057 1.1092 1.1051 1.1161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 6 6 7 7 8 5 5 6 6 6 11 11 16 7 7 7 12 12 18 9 9 9 14 14 20 10 10 10 15 15 22 1 1 1 2 2 5 3 3 3 11 11 25 4 4 4 12 12 27 5 5 5 5 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 13 8 13 13 9 10 11 16 17 16 17 17 12 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 2 5 24 5 24 24 11 25 26 25 26 26 12 27 28 27 28 28 103.0105 115.3122 103.3592 118.8334 95.5021 117.7856 118.2246 117.911 102.3093 108.351 110.4823 112.2252 112.5663 110.5496 111.6882 100.2566 110.1189 111.8674 113.0825 109.085 112.6134 108.356 109.9476 109.0652 110.8314 105.7612 112.9596 109.1758 110.7373 109.7456 109.8328 104.007 107.5825 112.3559 107.751 112.7751 108.2271 107.966 109.2103 107.2499 107.4343 112.1068 111.9409 108.6852 108.6791 107.3933 107.1876 112.0635 113.1574 108.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 6 8 13 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 1 2 24 1 2 24 1 2 24 11 16 17 12 18 19 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 33.5617 164.6197 -65.4142 130.3391 1.4277 -124.5612 -155.6097 -33.8121 85.7103 99.5966 -138.6058 -19.0833 -27.1586 94.639 -145.8386 173.5304 -67.7665 53.4777 71.8555 -169.5041 -54.6595 -89.0124 31.7197 146.8627 155.0578 -84.21 30.9329 29.5768 150.3089 -94.5481 -108.8897 128.7126 14.7789 139.6354 17.2377 -96.696 15.992 -106.4056 139.6606 -70.6678 170.6155 48.1754 169.0074 50.2907 -72.1494 52.9678 -65.7488 171.8111 -68.8107 172.6664 50.1276 53.2677 -65.2552 172.2061 167.0234 48.5005 -74.0382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 43127 LenC2= 7796 LenP2D= 23028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.41D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00355 0.00461 0.00490 0.00613 0.00726 0.01121 0.01233 0.01784 0.03627 0.03766 0.04862 0.04966 0.05238 0.05512 0.05620 0.05777 0.05876 0.06001 0.06182 0.06350 0.07200 0.07579 0.08177 0.08721 0.08913 0.09979 0.11184 0.11797 0.12280 0.12703 0.13332 0.14024 0.14222 0.15296 0.15467 0.15959 0.16052 0.16265 0.16645 0.17309 0.18742 0.21521 0.22187 0.22354 0.22783 0.23257 0.23880 0.24587 0.25602 0.26482 0.27385 0.28149 0.28675 0.28888 0.30148 0.30948 0.31736 0.31905 0.31956 0.32285 0.32353 0.32598 0.32763 0.32779 0.32888 0.32961 0.32997 0.33102 0.33204 0.33844 0.35289 0.36130 0.36429 0.41520 0.46278 0.56929 0.70647 RFO step: Lambda=-1.24799227D-07. 1 2 3 0.00137364 0.00000369 0.00000000 0.00000091 0.00000032 0.00000032 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 A45 A46 A47 A48 A49 A50 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 3.50530 3.50132 3.60732 3.59499 3.27765 3.27225 2.99525 3.60457 2.81986 2.83462 2.89337 2.08701 2.08738 2.90554 2.08214 2.09006 2.88554 2.09497 2.09167 2.89367 2.09072 2.09488 2.07635 2.07712 2.07630 2.07749 2.07906 1.83746 1.98704 1.78190 2.05431 1.70541 2.05608 2.13284 2.13290 1.87036 1.87979 1.92691 1.93286 1.94228 1.91040 1.94838 1.78857 1.92542 1.94145 1.94104 1.91348 1.99408 1.90533 1.88755 1.86812 1.93140 1.87374 2.00177 1.90147 1.88638 1.90259 1.90480 1.86181 1.94305 1.92085 1.88774 1.91896 1.87689 1.91551 1.93687 1.82318 1.82577 1.96452 1.96128 1.94234 1.90942 1.82913 1.82777 1.95833 1.98198 1.94566 0.14937 2.42471 -1.62362 1.94306 -0.29247 -2.51025 3.06104 -1.07566 0.98547 1.18452 -2.95217 -0.89104 -1.03202 1.11447 -3.10758 2.55559 -1.64731 0.43766 1.55284 -2.65106 -0.61471 -1.00794 1.08273 3.11617 -3.05372 -0.96305 1.07039 1.10027 -3.09225 -1.05881 -1.59644 2.54920 0.53259 2.70061 0.56307 -1.45354 0.56230 -1.57525 2.69133 -1.00927 -3.04553 1.02818 -3.12069 1.12623 -1.08325 1.12604 -0.91022 -3.11970 -1.22230 3.03861 0.81250 0.91465 -1.10763 2.94944 2.94190 0.91962 -1.30649 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00007 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 0.00003 -0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00033 -0.00004 0.00012 0.00005 -0.00002 0.00035 -0.00004 0.00010 -0.00007 0.00007 0.00004 -0.00005 0.00003 -0.00005 0.00000 -0.00004 -0.00003 0.00001 0.00000 -0.00007 0.00000 0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00025 0.00014 -0.00023 0.00018 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00017 -0.00011 0.00005 -0.00015 0.00007 0.00008 -0.00007 -0.00008 -0.00011 0.00010 0.00006 -0.00015 0.00021 -0.00009 -0.00003 0.00012 -0.00005 0.00023 -0.00003 -0.00011 0.00014 -0.00019 -0.00007 0.00015 -0.00006 0.00010 0.00002 0.00013 -0.00034 0.00004 0.00014 -0.00011 0.00001 -0.00004 -0.00003 0.00023 -0.00012 0.00002 -0.00007 -0.00014 0.00011 -0.00183 -0.00168 -0.00173 0.00188 0.00176 0.00160 -0.00027 -0.00010 -0.00014 0.00003 0.00020 0.00016 -0.00025 -0.00008 -0.00012 0.00129 0.00142 0.00155 -0.00049 -0.00063 -0.00063 0.00100 0.00101 0.00102 0.00079 0.00080 0.00081 0.00077 0.00078 0.00079 0.00012 -0.00020 -0.00005 0.00023 -0.00009 0.00006 0.00016 -0.00016 0.00000 0.00009 -0.00012 -0.00005 -0.00005 -0.00026 -0.00019 -0.00004 -0.00025 -0.00018 0.00016 0.00022 0.00025 0.00040 0.00045 0.00048 0.00029 0.00034 0.00037 -0.00007 0.00000 -0.00013 -0.00008 -0.00003 0.00000 -0.00010 0.00011 -0.00022 -0.00004 0.00002 0.00009 -0.00006 0.00001 -0.00001 0.00003 0.00011 -0.00004 -0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00010 0.00035 -0.00008 -0.00006 -0.00029 -0.00008 -0.00002 0.00010 -0.00026 0.00029 -0.00011 0.00022 -0.00013 -0.00001 0.00001 0.00000 0.00010 0.00009 -0.00012 -0.00007 -0.00015 0.00007 0.00002 0.00005 -0.00004 0.00008 -0.00014 0.00005 0.00007 -0.00007 0.00008 0.00003 -0.00001 0.00000 0.00005 0.00000 -0.00004 -0.00001 0.00002 -0.00010 0.00008 0.00006 -0.00010 0.00005 -0.00009 0.00014 -0.00006 -0.00002 0.00016 -0.00014 -0.00196 -0.00171 -0.00165 -0.00003 -0.00054 -0.00018 0.00047 0.00046 0.00041 0.00045 0.00045 0.00040 0.00080 0.00080 0.00075 0.00134 0.00161 0.00172 -0.00015 -0.00003 -0.00008 0.00066 0.00067 0.00080 0.00034 0.00035 0.00048 0.00029 0.00029 0.00043 0.00056 0.00072 0.00062 0.00050 0.00066 0.00056 0.00062 0.00077 0.00067 -0.00020 -0.00013 -0.00015 -0.00022 -0.00015 -0.00017 -0.00032 -0.00024 -0.00027 0.00011 0.00001 0.00008 0.00002 -0.00008 -0.00002 0.00005 -0.00005 0.00002 -0.00040 -0.00003 -0.00001 -0.00002 -0.00005 0.00035 -0.00013 0.00021 -0.00028 0.00003 0.00006 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00009 -0.00002 -0.00001 -0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00015 0.00049 -0.00031 0.00012 -0.00025 -0.00006 -0.00004 0.00008 -0.00028 0.00046 -0.00021 0.00026 -0.00028 0.00007 0.00010 -0.00008 0.00003 -0.00002 -0.00001 -0.00001 -0.00030 0.00027 -0.00007 0.00002 0.00008 0.00003 0.00009 0.00002 -0.00004 0.00007 -0.00011 -0.00004 0.00015 -0.00005 0.00015 0.00002 0.00009 -0.00036 0.00006 0.00004 -0.00003 0.00007 -0.00014 0.00001 0.00013 0.00002 -0.00004 -0.00009 0.00001 -0.00002 -0.00379 -0.00339 -0.00338 0.00185 0.00122 0.00142 0.00020 0.00036 0.00027 0.00048 0.00065 0.00056 0.00055 0.00072 0.00063 0.00263 0.00303 0.00327 -0.00064 -0.00066 -0.00071 0.00166 0.00168 0.00182 0.00113 0.00115 0.00129 0.00105 0.00107 0.00122 0.00069 0.00052 0.00058 0.00074 0.00057 0.00062 0.00078 0.00061 0.00067 -0.00011 -0.00024 -0.00020 -0.00027 -0.00041 -0.00037 -0.00036 -0.00050 -0.00045 0.00027 0.00022 0.00032 0.00042 0.00037 0.00047 0.00034 0.00029 0.00039 3.50490 3.50128 3.60731 3.59496 3.27760 3.27260 2.99511 3.60478 2.81957 2.83465 2.89343 2.08705 2.08735 2.90550 2.08213 2.09005 2.88563 2.09495 2.09165 2.89360 2.09073 2.09488 2.07632 2.07712 2.07626 2.07747 2.07907 1.83731 1.98753 1.78159 2.05444 1.70515 2.05602 2.13280 2.13298 1.87008 1.88025 1.92669 1.93312 1.94200 1.91046 1.94848 1.78850 1.92545 1.94143 1.94103 1.91346 1.99377 1.90560 1.88748 1.86814 1.93148 1.87377 2.00186 1.90149 1.88634 1.90266 1.90469 1.86176 1.94319 1.92080 1.88788 1.91898 1.87698 1.91515 1.93692 1.82322 1.82573 1.96460 1.96114 1.94235 1.90955 1.82915 1.82773 1.95824 1.98199 1.94563 0.14558 2.42132 -1.62700 1.94491 -0.29125 -2.50883 3.06124 -1.07530 0.98574 1.18501 -2.95152 -0.89049 -1.03146 1.11519 -3.10696 2.55821 -1.64428 0.44093 1.55220 -2.65172 -0.61542 -1.00628 1.08441 3.11799 -3.05259 -0.96190 1.07168 1.10132 -3.09117 -1.05759 -1.59575 2.54971 0.53316 2.70135 0.56363 -1.45292 0.56308 -1.57464 2.69200 -1.00937 -3.04578 1.02798 -3.12096 1.12582 -1.08361 1.12568 -0.91072 -3.12015 -1.22203 3.03883 0.81282 0.91506 -1.10726 2.94991 2.94225 0.91992 -1.30609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.006192 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.727432e-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 2 3 4 5 5 5 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 13 13 14 15 6 7 8 13 9 10 11 16 17 12 18 19 14 20 21 15 22 23 24 25 26 27 28 1.8549 1.8528 1.9089 1.9024 1.7345 1.7316 1.585 1.9075 1.4922 1.5 1.5311 1.1044 1.1046 1.5375 1.1018 1.106 1.527 1.1086 1.1069 1.5313 1.1064 1.1086 1.0988 1.0992 1.0987 1.0994 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 6 6 7 7 8 5 5 6 6 6 11 11 16 7 7 7 12 12 18 9 9 9 14 14 20 10 10 10 15 15 22 1 1 1 2 2 5 3 3 3 11 11 25 4 4 4 12 12 27 5 5 5 5 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 13 8 13 13 9 10 11 16 17 16 17 17 12 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 2 5 24 5 24 24 11 25 26 25 26 26 12 27 28 27 28 28 105.2786 113.8492 102.0953 117.7035 97.7126 117.8047 122.2027 122.2061 107.1639 107.7039 110.4036 110.7446 111.2843 109.4578 111.634 102.4777 110.3186 111.2368 111.2137 109.6343 114.2523 109.1671 108.1487 107.0354 110.6611 107.3573 114.693 108.9463 108.0814 109.0101 109.1371 106.6736 111.3285 110.0567 108.1594 109.9481 107.5378 109.7506 110.9743 104.4605 104.6086 112.5589 112.3731 111.2881 109.4017 104.8015 104.7237 112.204 113.5589 111.4781 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 13 6 8 13 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 10 10 10 1 2 24 1 2 24 1 2 24 11 16 17 12 18 19 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 8.5584 138.9255 -93.0265 111.3291 -16.7575 -143.8266 175.3846 -61.6305 56.4634 67.8683 -169.1469 -51.0529 -59.1302 63.8546 -178.0514 146.4243 -94.3837 25.0764 88.971 -151.8943 -35.2201 -57.7508 62.036 178.5433 -174.9652 -55.1784 61.3289 63.0406 -177.1726 -60.6653 -91.4693 146.0582 30.5151 154.7338 32.2613 -83.2818 32.2175 -90.255 154.2019 -57.8269 -174.4963 58.9101 -178.8024 64.5282 -62.0654 64.5174 -52.152 -178.7456 -70.0325 174.0994 46.5526 52.4054 -63.4626 168.9906 168.5586 52.6906 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.85886099999993 AuxInfo=1/0/N:11,12,14,15,9,10,13,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:28ClClClClP4OOO1CCCCCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s1s2s5;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845138 0.000000 6.669940 4.165389 0.000000 5.966757 7.745498 10.176517 0.000000 3.089364 3.096724 5.440979 4.953157 0.000000 4.346300 3.154170 4.280219 6.221535 1.630312 0.000000 3.742300 4.144052 5.761881 4.515789 1.653433 2.570115 0.000000 3.394129 3.961072 6.704704 4.257252 1.467357 2.618524 2.688326 0.000000 5.034040 3.522645 3.249904 7.053505 2.657152 1.464378 2.838919 3.927926 0.000000 4.410321 5.428610 7.180909 3.224821 2.664893 3.757212 1.454672 3.042187 4.156906 0.000000 6.233760 4.207040 2.708831 8.288033 3.886504 2.329964 4.313019 4.935955 1.526775 5.556992 0.000000 3.856372 5.656283 8.106913 2.701348 3.265605 4.723093 2.469163 3.302972 5.286098 1.528742 6.733967 0.000000 1.763170 1.762971 5.036599 6.164881 1.953321 2.818684 2.677433 2.939534 3.306392 3.824554 4.513146 3.921432 0.000000 6.298643 3.768934 1.798429 9.333754 4.564499 3.132629 5.246175 5.600274 2.533818 6.611522 1.518603 7.599674 4.647775 0.000000 4.183222 6.162387 8.995891 1.799207 3.689574 5.191877 3.475609 3.073472 6.079221 2.541319 7.401476 1.519526 4.561358 8.241539 0.000000 5.511067 4.445407 3.993484 6.643017 2.949907 2.095388 2.549736 4.173668 1.107017 3.661594 2.198894 4.977327 3.871040 3.466774 5.881298 0.000000 4.565474 2.939795 2.805095 7.410827 2.871064 2.121771 2.959447 4.285270 1.106253 4.389272 2.202533 5.316638 2.812545 2.635374 6.248016 1.819072 0.000000 5.187242 6.069750 7.308295 3.793276 3.514768 4.356218 1.980759 4.100195 4.409275 1.110082 5.802892 2.198519 4.492524 6.934649 3.411953 3.695845 4.595033 0.000000 5.058395 5.909531 7.558012 2.833334 2.875584 3.773800 2.109920 2.877257 4.363354 1.107759 5.592071 2.211799 4.443361 6.758787 2.605159 3.839021 4.839854 1.806533 0.000000 6.538282 4.650272 3.694833 8.088505 3.941399 2.321796 4.574271 4.699659 2.157740 5.667838 1.117930 6.865469 4.919795 2.159862 7.328799 2.689867 3.059098 6.027586 5.490328 0.000000 7.134913 5.175303 2.848482 8.824011 4.730785 3.248707 4.847546 5.821477 2.172493 6.006139 1.110074 7.298669 5.386014 2.176557 8.072337 2.388830 2.780367 6.063851 6.035403 1.776572 0.000000 4.666300 6.576039 8.843544 2.824250 4.305302 5.691835 3.259397 4.409307 6.090555 2.166458 7.566658 1.112984 4.816222 8.474938 2.165738 5.655825 6.068944 2.328861 2.858536 7.758497 8.031511 0.000000 2.919536 4.940437 7.671360 3.687459 3.107117 4.634998 2.498693 3.357853 5.148124 2.186566 6.628204 1.113093 3.187927 7.300822 2.166938 5.014455 4.964778 2.802412 3.048870 6.880198 7.261564 1.754257 0.000000 2.358759 2.365182 4.813261 6.425324 2.532941 3.248502 2.562701 3.741658 3.266844 3.753131 4.590963 3.923442 1.118929 4.785236 4.889999 3.659236 2.537710 4.163941 4.563917 5.196543 5.293194 4.633529 3.136513 0.000000 7.266970 4.661127 2.374087 10.180728 5.488495 3.980212 6.244351 6.388981 3.499169 7.565030 2.189193 8.591113 5.666755 1.105705 9.152818 4.346702 3.724732 7.898229 7.614779 2.464189 2.584424 9.487842 8.334364 5.870171 0.000000 5.518017 2.871918 2.379071 9.020160 4.119946 2.886829 5.074416 5.050595 2.731660 6.453527 2.189799 7.263186 3.993591 1.109188 7.794555 3.811458 2.684976 6.924639 6.630605 2.605818 3.109148 8.201979 6.873696 4.322767 1.799639 0.000000 4.168597 6.520681 9.680958 2.376365 4.435677 6.015221 4.330191 3.772160 6.924409 3.506554 8.264571 2.189008 4.950882 8.985822 1.105100 6.808717 6.978303 4.305675 3.698435 8.227116 8.985675 2.566562 2.463899 5.300388 9.913181 8.448122 0.000000 3.918113 5.614851 8.549000 2.381091 3.113312 4.552243 3.380467 2.157413 5.636485 2.776561 6.837714 2.210998 4.188828 7.623072 1.116095 5.579602 5.896381 3.823790 2.609219 6.653532 7.595833 3.119311 2.648722 4.742237 8.470097 7.116055 1.798080 0.000000 0.6027848 0.1675559 0.1434547 -18.81319 -18.81266 -18.76566 -10.03120 -9.97829 -9.97643 -9.95752 -9.94550 -9.92422 -9.92289 -9.21716 -9.21499 -9.17532 -9.16691 -7.04325 -7.04102 -7.02897 -7.02810 -7.02669 -7.02606 -7.00064 -6.99218 -6.98737 -6.98705 -6.97900 -6.97864 -6.49658 -4.71348 -4.71254 -4.70980 -1.03457 -0.97969 -0.95274 -0.87618 -0.80359 -0.79573 -0.78768 -0.72809 -0.71411 -0.65727 -0.63402 -0.61566 -0.56369 -0.55477 -0.53329 -0.50054 -0.49033 -0.46510 -0.45650 -0.44819 -0.43835 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1.34102 1.52077 1.61159 1.70611 4.65079 4.68172 4.81704 5.85854 5.86343 5.87216 5.87472 5.89275 5.90130 5.90256 5.90930 5.91188 5.91705 5.92720 5.93257 6.28592 8.62387 8.66642 8.67551 8.71697 22.43806 22.44605 22.48242 22.55137 22.55513 22.63188 22.63603 41.45040 41.50778 41.52716 166.67338 217.50020 217.54454 217.55528 217.60742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73655 -100.73414 -100.69485 -100.68640 -76.51764 -18.81319 -18.81266 -18.76566 -10.03120 -9.97829 -9.97643 -9.95752 -9.94550 -9.92422 -9.92289 -9.21716 -9.21499 -9.17532 -9.16691 -7.04325 -7.04102 -7.02897 -7.02810 -7.02669 -7.02606 -7.00064 -6.99218 -6.98737 -6.98705 -6.97900 -6.97864 -6.49658 -4.71348 -4.71254 -4.70980 -1.03457 -0.97969 -0.95274 -0.87618 -0.80359 -0.79573 -0.78768 -0.72809 -0.71411 -0.65727 -0.63402 -0.61566 -0.56369 -0.55477 -0.53329 -0.50054 -0.49033 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10.021580 5.311620 3.962090 5.935717 6.543511 3.527576 7.270761 2.197166 8.441733 4.998711 1.099162 9.051610 4.362077 3.850066 7.386927 7.435428 2.529204 2.506929 9.295632 8.258833 4.425177 0.000000 5.207523 2.983946 2.430870 8.605288 3.758264 2.622024 4.716670 4.891855 2.853450 6.107177 2.194545 7.137063 3.395980 1.098730 7.557508 3.839992 3.253838 6.454348 6.250320 2.509887 3.108789 8.091733 6.952796 3.090560 1.814464 0.000000 4.454030 6.704337 8.515786 2.428219 4.685406 6.313135 4.265125 4.106922 7.083337 3.538253 8.508793 2.196745 5.376306 8.813431 1.099359 7.166198 6.784886 4.351478 3.758668 8.939632 9.180016 2.549802 2.485422 6.045294 9.905971 8.370830 0.000000 3.732117 5.292683 7.327661 2.427631 3.109119 4.685635 3.183138 2.302647 5.632253 2.803626 7.004570 2.214023 4.120089 7.336518 1.100194 5.738369 5.534123 3.868112 2.764819 7.321950 7.773236 3.101216 2.647934 4.917043 8.419436 6.828732 1.817891 0.000000 0.4951661 0.1877853 0.1638671 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 43127 LenC2= 7834 LenP2D= 22951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.99D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2680.17182323940 -2679.88814054427 0.283682695131 -2680.36432098170 -0.476180437432 -2680.50042667211 -0.136105690410 -2680.57821309704 -0.077786424925 -2680.58463195293 -0.006418855888 -2680.58555899556 -0.000927042631 -2680.58571802998 -0.000159034424 -2680.58572724596 -0.000009215976 -2680.58573055280 -0.000003306846 -2680.58594424200 -0.000213689197 -2680.58594406517 0.000000176831 -2680.58594431699 -0.000000251819 -2680.58594475105 -0.000000434059 -2680.58594477827 -0.000000027222 -2680.58594477896 -0.000000000689 -2680.58594477909 -0.000000000129 -2680.58594477917 -0.000000000078 -2680.58594478 18 2.673444595161e+03 -9.884098422380e+03 2.763951603583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10477109e-01 8.93791379e-01 -7.56911839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037984379 -0.023474745 -0.008536202 -0.043986276 -0.014124918 0.006597419 -0.013910606 0.005029741 -0.032991849 0.023714875 0.019585656 0.020589151 -0.058167766 0.001235798 -0.094184983 -0.024763132 0.004546912 0.018874063 0.001162977 0.020641420 -0.014634339 0.074825849 -0.059395141 0.090082741 -0.010487198 0.013887641 0.007639349 0.008252080 0.024886182 -0.008811795 -0.002067362 0.011311457 0.008328358 0.006976140 -0.000532172 -0.011574148 0.003819716 0.037520248 -0.006637344 0.002757747 -0.013822217 0.029017158 -0.014975285 -0.030739484 -0.006510820 -0.002046364 -0.002202110 -0.002400649 -0.001710134 0.003203170 -0.000505505 0.005971957 -0.003053648 0.005088886 0.002696848 -0.001095162 -0.001885340 0.001166682 0.000297453 -0.007304257 -0.002088362 -0.003419636 -0.001604881 -0.000609542 -0.002417534 0.004184787 -0.001779678 0.002330194 0.004008008 0.001418365 -0.005188895 0.012720987 0.002743648 0.000995117 -0.001671329 -0.000857691 0.005450479 0.000914035 -0.000528354 0.003008648 -0.000435995 0.004486486 0.005535546 -0.008355503 0.094184983 0.022854796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2680.63774899428 -2680.63778188804 -0.000032893758 -2680.63777903298 0.000002855061 -2680.63778267420 -0.000003641224 -2680.63778278347 -0.000000109271 -2680.63778282431 -0.000000040835 -2680.63778283077 -0.000000006467 -2680.63778283094 -0.000000000166 -2680.63778283098 -0.000000000040 -2680.63778283097 0.000000000004 -2680.63778283 10 2.672021556786e+03 -9.854716128092e+03 2.750502069373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733487 -100.733301 -100.703481 -100.679196 -76.518967 -18.813877 -18.810481 -18.766618 -10.039752 -9.979374 -9.977044 -9.971942 -9.951017 -9.936235 -9.923276 -9.211924 -9.211729 -9.182110 -9.157913 -7.038496 -7.038384 -7.023914 -7.023726 -7.023177 -7.022874 -7.007346 -6.994595 -6.994312 -6.983440 -6.970310 -6.969890 -6.489690 -4.706816 -4.706033 -4.704284 -0.984719 -0.946782 -0.901255 -0.840923 -0.789058 -0.773445 -0.770674 -0.725417 -0.709961 -0.662044 -0.636860 -0.620972 -0.566915 -0.552879 -0.530046 -0.487647 -0.475597 -0.459932 -0.446967 -0.443109 -0.435192 -0.420693 -0.409508 -0.405364 -0.401558 -0.383621 -0.372433 -0.363626 -0.358777 -0.347679 -0.346253 -0.325168 -0.320814 -0.311665 -0.307701 -0.298236 -0.293926 -0.289304 -0.273283 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74387 1.22398 0.97473 1.01138 1.09386 0.91665 1.79151 1.79870 1.79633 0.22827 0.22770 0.22804 0.77941 0.87111 0.83909 0.71709 0.87044 0.82814 0.74387 1.22397 0.97473 1.01139 1.09472 0.91583 1.79450 1.79232 1.79968 0.22811 0.22829 0.22754 0.81651 0.78897 0.88457 0.78567 0.74280 0.87663 0.74383 1.22404 0.97394 1.01237 1.07945 0.93307 1.80135 1.80253 1.78353 0.22792 0.22788 0.22927 0.89923 0.91420 0.67370 0.96835 0.99077 0.61027 0.74382 1.22405 0.97382 1.01267 1.07909 0.92927 1.79782 1.79785 1.79185 0.22830 0.22825 0.22872 0.85385 0.85488 0.77861 0.89614 0.89227 0.77258 0.74230 1.22723 0.95501 1.02597 1.03969 0.26994 1.82928 1.82921 1.83001 0.16525 0.16567 0.16523 0.55487 0.55080 0.56407 0.25052 0.26253 0.21557 1.13244 0.85938 0.93646 0.96390 1.10930 1.06453 1.22205 0.40956 0.33953 0.47253 1.13243 0.85941 0.93555 0.95190 1.08138 1.14388 1.17293 0.36123 0.41985 0.47311 1.13274 0.85901 0.96888 1.01709 1.08206 1.14055 1.08387 0.41624 0.46451 0.41470 1.17446 0.81419 0.74956 0.61158 0.87702 0.72561 0.96551 0.06913 0.05845 0.19896 1.17449 0.81420 0.75239 0.61858 0.70845 0.87613 0.97401 0.03388 0.12766 0.17993 1.17428 0.81425 0.72882 0.59684 0.86100 0.89919 0.91329 0.05792 0.13616 0.17093 1.17428 0.81427 0.72931 0.59520 0.89138 0.89107 0.89038 0.08722 0.14334 0.13289 1.17458 0.81387 0.70976 0.98500 0.81755 0.81841 0.88243 0.17526 0.17751 0.20232 1.17449 0.81411 0.73715 0.76882 0.95103 0.95525 0.66751 0.22349 0.19652 0.07483 1.17447 0.81410 0.73377 0.79216 0.90689 0.87604 0.79741 0.21903 0.13960 0.13490 0.51532 0.25246 0.50908 0.24532 0.51473 0.25152 0.50874 0.24820 0.50614 0.25700 0.50754 0.26264 0.50758 0.25598 0.50442 0.25645 0.49479 0.13139 0.51143 0.21151 0.50640 0.19599 0.51188 0.22189 0.50279 0.18031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O C C C C C C C H H H H H H H H H H H H H 0.059712 0.069906 -0.095698 -0.083815 1.356867 -0.509681 -0.531680 -0.579652 -0.244465 -0.259716 -0.352671 -0.349335 -0.756682 -0.563204 -0.588368 0.232219 0.245596 0.233752 0.243060 0.236865 0.229817 0.236439 0.239130 0.373814 0.277059 0.297606 0.266229 0.316896 0.00000 -1.17177202e+00 1.49672387e+00 -7.75066069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9783 3.8043 -1.9700 5.2177 -123.3369 -120.5623 -134.1190 -3.7356 -19.0688 3.6418 2.6691 5.4438 -8.1129 -3.7356 -19.0688 3.6418 -121.9033 15.5710 89.5291 -14.0924 -2.1429 16.0063 -6.5511 -0.4325 38.1711 -11.0187 -5819.4856 -1609.5506 -1146.3853 -147.9258 -647.5226 -23.3521 -175.9027 -346.7294 -160.5247 -1176.5277 -1204.6284 -466.3080 -41.9547 -139.8108 6.6039 0 -2680.6377828 4.226E-9 3.296E-5 1.9844393,4.0473175,-6.0317568,-2.7773308,-14.1772158,2.7075918 C01 [X(C7H13Cl4O3P1)] -1.171772 1.4967239 -0.7750661 @ 0.000004100 0.000006941 0.000018106 0.000000593 0.000011910 0.000002387 -0.000011318 -0.000000021 0.000022552 -0.000011331 0.000013843 0.000001568 -0.000019967 0.000029185 0.000176801 -0.000059437 0.000005960 -0.000120145 0.000040687 0.000006779 -0.000041974 0.000004198 0.000006008 -0.000039938 0.000070876 -0.000033040 0.000075995 -0.000061052 -0.000010814 -0.000017918 -0.000010538 0.000012232 0.000056104 0.000016530 0.000001351 -0.000018213 0.000025073 -0.000037577 -0.000048427 0.000004051 -0.000026118 -0.000056489 0.000008682 0.000027371 -0.000004542 0.000019508 0.000026983 -0.000011462 -0.000019467 -0.000026383 0.000004325 -0.000012322 0.000001328 0.000005894 0.000011321 0.000021117 0.000003612 -0.000003954 -0.000000442 -0.000016912 -0.000003097 -0.000012306 -0.000011946 0.000005275 -0.000001650 0.000002248 0.000011442 0.000010841 0.000003162 0.000006339 -0.000005426 0.000004496 -0.000007816 -0.000013407 -0.000004952 0.000005326 -0.000004687 0.000016191 -0.000014004 -0.000001270 -0.000002582 0.000000301 -0.000008705 0.000002060 304.85886099999993 AuxInfo=1/0/N:11,12,14,15,9,10,13,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:28ClClClClP4OOO1CCCCCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s1s2s5;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000270844 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H13Cl4O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.85886099999993 0 1 AuxInfo=1/0/N:11,12,14,15,9,10,13,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:28ClClClClP4OOO1CCCCCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s1s2s5;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9505.inp" -scrdir="/scratch/" chk=000270844-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 000270844 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 35 35 35 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000070 0.111237 0.031978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.767455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1751.5546715658 216 472 216 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.85886099999993 AuxInfo=1/0/N:11,12,14,15,9,10,13,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:28ClClClClP4OOO1CCCCCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s1s2s5;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061656 0.000000 5.176315 4.187033 0.000000 6.042932 7.549373 9.023637 0.000000 3.083178 3.079419 4.451338 4.911929 0.000000 4.500468 3.395604 3.758782 6.129165 1.734459 0.000000 3.381394 4.419482 4.548040 4.530458 1.731601 2.754932 0.000000 3.643159 3.687597 5.966981 4.093970 1.585016 2.782760 2.839479 0.000000 5.358876 4.504834 3.246045 6.770942 2.827291 1.492204 3.021472 4.063007 0.000000 4.345745 5.743122 5.949148 3.366042 2.831460 3.857975 1.500015 3.293721 4.035987 0.000000 6.250775 4.758130 2.839417 8.254021 4.012388 2.432987 4.436316 5.215501 1.531105 5.550426 0.000000 4.094054 6.170246 6.930111 2.810550 3.612877 5.023028 2.512903 3.716908 5.419134 1.537547 6.898605 0.000000 1.854925 1.852818 3.728435 6.306959 1.907458 2.834293 2.742878 2.995198 3.728645 4.101786 4.467553 4.507860 0.000000 5.802787 3.959048 1.908911 8.942067 4.231541 2.933558 4.846634 5.514338 2.568374 6.192116 1.526963 7.349572 4.016460 0.000000 4.242551 6.173004 7.777322 1.902385 3.816133 5.358031 3.381357 3.274298 6.090681 2.583782 7.542241 1.531261 4.798853 7.954512 0.000000 6.111400 5.425680 4.267300 6.486258 3.327534 2.109186 3.333895 4.293326 1.104399 3.964605 2.182169 5.456527 4.597206 3.517024 6.111147 0.000000 4.950578 4.631379 2.829522 6.710607 2.884865 2.143848 2.532216 4.327039 1.104594 3.625053 2.189120 4.954001 3.505647 2.871972 5.851913 1.803486 0.000000 5.063435 6.463442 5.957615 4.086093 3.628423 4.351095 2.044071 4.312208 4.143938 1.101818 5.616108 2.192107 4.759320 6.354043 3.494574 3.976634 3.564932 0.000000 4.999531 5.997097 6.447009 2.886572 2.935730 3.754686 2.150691 3.015310 4.034044 1.106011 5.556984 2.194990 4.568174 6.371264 2.686017 3.735400 3.908612 1.804499 0.000000 6.867237 5.051115 3.808519 8.489926 4.404636 2.680196 5.089720 5.344532 2.165156 6.106146 1.108611 7.467162 5.042671 2.133657 7.943079 2.480952 3.095270 6.266427 5.927482 0.000000 7.038176 5.757639 3.070080 8.852968 4.880318 3.391490 4.991638 6.139777 2.150625 5.996905 1.106863 7.406000 5.328612 2.179325 8.201823 2.504024 2.507771 5.862277 6.045473 1.785024 0.000000 5.071015 7.254956 7.715369 2.896941 4.652397 5.949504 3.385495 4.749089 6.176954 2.166267 7.674786 1.106363 5.553703 8.216001 2.161591 6.097927 5.650226 2.367105 2.728326 8.267981 8.073174 0.000000 3.354342 5.797423 6.528012 3.792646 3.660382 5.159814 2.539767 4.011591 5.557735 2.156614 6.945759 1.108561 4.063630 7.184141 2.164866 5.796187 4.954833 2.667147 3.055622 7.618504 7.459355 1.776722 0.000000 2.432778 2.422212 2.775453 6.954080 2.502426 2.998163 2.844082 3.878403 3.461860 4.310160 4.050927 4.864039 1.098756 3.476074 5.447039 4.436464 3.015749 4.732907 4.907404 4.813775 4.767476 5.816561 4.335087 0.000000 6.755415 4.707577 2.428990 10.021580 5.311620 3.962091 5.935718 6.543511 3.527576 7.270761 2.197166 8.441733 4.998711 1.099162 9.051610 4.362077 3.850066 7.386926 7.435428 2.529204 2.506929 9.295632 8.258833 4.425177 0.000000 5.207523 2.983946 2.430870 8.605288 3.758264 2.622024 4.716669 4.891855 2.853450 6.107176 2.194545 7.137062 3.395980 1.098730 7.557508 3.839992 3.253838 6.454347 6.250319 2.509888 3.108788 8.091732 6.952796 3.090560 1.814464 0.000000 4.454030 6.704338 8.515787 2.428219 4.685406 6.313135 4.265125 4.106923 7.083337 3.538254 8.508793 2.196745 5.376306 8.813431 1.099360 7.166199 6.784886 4.351478 3.758668 8.939633 9.180016 2.549802 2.485422 6.045294 9.905972 8.370830 0.000000 3.732117 5.292683 7.327661 2.427631 3.109118 4.685635 3.183138 2.302647 5.632252 2.803626 7.004570 2.214023 4.120089 7.336518 1.100194 5.738369 5.534123 3.868111 2.764818 7.321951 7.773236 3.101216 2.647934 4.917044 8.419436 6.828731 1.817892 0.000000 C7H13Cl4O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.85886099999993 AuxInfo=1/0/N:11,12,14,15,9,10,13,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:12.1,15.4/rA:28ClClClClP4OOO1CCCCCCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s1s2s5;s3s11;s4s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4951660 0.1877852 0.1638671 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= 9316 NPrTT= 43127 LenC2= 7834 LenP2D= 22951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.99D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2680.20520896104 -2678.98843815241 1.216770808634 -2680.17428102553 -1.185842873125 -2680.51075263577 -0.336471610242 -2680.57362752099 -0.062874885213 -2680.63295558903 -0.059328068040 -2680.63643584291 -0.003480253888 -2680.63726698092 -0.000831138005 -2680.63736344004 -0.000096459117 -2680.63740471364 -0.000041273599 -2680.63741497839 -0.000010264757 -2680.63785284184 -0.000437863449 -2680.63785294377 -0.000000101930 -2680.63785295420 -0.000000010433 -2680.63785338116 -0.000000426953 -2680.63785349623 -0.000000115076 -2680.63785349754 -0.000000001303 -2680.63785349771 -0.000000000171 -2680.63785349772 -0.000000000015 -2680.63785349776 -0.000000000042 -2680.63785350 20 2.672020986859e+03 -9.854714356907e+03 2.750500844985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752361. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.26D-14 1.15D-09 XBig12= 1.83D+02 3.52D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.26D-14 1.15D-09 XBig12= 6.63D+01 1.52D+00. 84 vectors produced by pass 2 Test12= 1.26D-14 1.15D-09 XBig12= 3.89D-01 1.16D-01. 84 vectors produced by pass 3 Test12= 1.26D-14 1.15D-09 XBig12= 3.18D-04 1.71D-03. 64 vectors produced by pass 4 Test12= 1.26D-14 1.15D-09 XBig12= 6.94D-08 2.61D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.15D-09 XBig12= 5.39D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.15D-09 XBig12= 1.00D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.639 1.918 139.538 8.796 7.712 127.162 252.608 5.427 228.742 9.534 17.085 259.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1521.500S 2018-03-16T12:59:46.000+01:00 -100.73352 -100.73333 -100.70347 -100.67920 -76.51899 -18.81390 -18.81051 -18.76662 -10.03976 -9.97937 -9.97705 -9.97194 -9.95102 -9.93624 -9.92327 -9.21195 -9.21175 -9.18210 -9.15791 -7.03852 -7.03841 -7.02394 -7.02375 -7.02320 -7.02289 -7.00734 -6.99459 -6.99430 -6.98344 -6.97031 -6.96989 -6.48971 -4.70683 -4.70605 -4.70430 -0.98473 -0.94679 -0.90126 -0.84094 -0.78905 -0.77346 -0.77067 -0.72542 -0.70996 -0.66205 -0.63686 -0.62097 -0.56692 -0.55288 -0.53005 -0.48765 -0.47560 -0.45994 -0.44697 -0.44311 -0.43520 -0.42070 -0.40951 -0.40537 -0.40156 -0.38362 -0.37244 -0.36363 -0.35878 -0.34768 -0.34626 -0.32517 -0.32082 -0.31168 -0.30772 -0.29825 -0.29394 -0.28933 -0.27330 -0.27079 -0.27001 -0.26728 -0.25888 -0.25674 -0.24796 -0.24288 -0.09329 -0.06452 -0.05566 -0.04550 -0.02510 -0.00375 0.01435 0.03891 0.06010 0.07842 0.08776 0.08810 0.10046 0.10169 0.10682 0.11437 0.12643 0.14495 0.14530 0.15089 0.15860 0.16713 0.17455 0.18365 0.18792 0.19576 0.21141 0.24112 0.24954 0.25683 0.26679 0.27162 0.27487 0.28126 0.28835 0.29430 0.30142 0.31292 0.32286 0.33115 0.34079 0.36289 0.37088 0.38469 0.39458 0.41265 0.42414 0.43986 0.47969 0.49514 0.52283 0.54023 0.56263 0.58095 0.59553 0.60412 0.64223 0.65743 0.67292 0.69160 0.70069 0.70296 0.71030 0.71493 0.71794 0.73133 0.74663 0.75947 0.77174 0.79882 0.80580 0.80877 0.84571 0.86748 0.87744 0.89670 0.92763 0.93420 0.95030 0.96211 0.97242 0.97912 0.99785 1.04820 1.06501 1.06811 1.08911 1.10026 1.11716 1.13429 1.14415 1.17314 1.20809 1.21942 1.25939 1.27263 1.29704 1.48476 1.54753 1.67324 4.64973 4.69257 4.74682 5.85088 5.85922 5.86764 5.87248 5.88919 5.89878 5.90556 5.91411 5.91673 5.91871 5.93236 5.93781 6.23834 8.60599 8.64410 8.65676 8.70055 22.42799 22.43823 22.46668 22.54444 22.55069 22.60974 22.62541 41.41839 41.46123 41.50383 166.60145 217.47202 217.51460 217.52786 217.57629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O C C C C C C C H H H H H H H H H H H H H 0.059670 0.069929 -0.095711 -0.083833 1.356629 -0.509573 -0.531548 -0.579636 -0.244482 -0.259909 -0.352510 -0.349197 -0.756680 -0.563347 -0.588301 0.232206 0.245609 0.233778 0.243082 0.236861 0.229796 0.236424 0.239099 0.373822 0.277078 0.297668 0.266217 0.316858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl P O O O C C C C C C C 0.059670 0.069929 -0.095711 -0.083833 1.356629 -0.509573 -0.531548 -0.579636 0.233333 0.216952 0.114146 0.126327 -0.382858 0.011399 -0.005226 0.00000 -1.23504916e+00 -1.16472496e+00 1.15382594e+00 1.68639241e+02 1.91772357e+00 1.39537907e+02 8.79604195e+00 7.71166616e+00 1.27161991e+02 -8.1685 -1.6590 -0.0012 -0.0004 0.0009 1.3910 6.1427 17.1320 36.2376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4753 16.1811 35.9904 39.5361 46.5019 57.0369 67.6386 89.6514 132.0282 143.0769 148.5324 166.1385 176.6601 203.1085 206.3429 223.9592 252.0222 285.9765 297.5393 322.6989 367.4324 395.4651 425.5462 441.5956 477.4239 582.7922 592.9287 598.9446 615.8045 669.7710 680.5048 734.4104 780.2925 811.8715 875.0233 881.5476 914.2316 917.4274 967.7506 1007.8046 1028.5967 1043.0337 1053.1701 1096.4608 1105.4831 1151.2674 1167.4883 1169.3025 1191.4708 1192.3358 1196.7314 1259.8772 1267.9839 1299.9966 1310.4205 1354.6544 1359.1925 1363.8475 1365.7079 1429.9287 1433.6483 1452.4692 1454.1431 1463.0324 1483.1094 2990.2200 2993.2131 3013.3402 3016.6588 3049.2338 3052.2972 3061.2047 3072.3680 3085.6845 3100.3294 3108.8933 3145.2391 3158.3880 8.3124 11.7859 7.5111 13.2784 10.9306 5.6992 6.6275 10.1262 4.8473 6.9183 4.6020 9.2566 4.8177 3.0571 5.3870 6.6880 3.8078 4.5581 5.1289 5.7421 3.2838 2.4437 7.5328 2.5612 3.8886 4.9099 5.1136 6.1355 6.3818 8.5831 7.2968 6.4345 1.5107 2.2032 2.0698 2.9405 3.1787 2.7139 2.2630 1.9087 1.5786 1.6600 10.6247 2.6503 1.9565 1.3235 1.1241 1.0703 1.1336 1.1452 1.1474 1.1528 1.1631 1.1667 1.1579 1.2276 1.5322 1.3215 1.4114 1.0769 1.0866 1.0975 1.0848 1.0908 1.0751 1.0605 1.0616 1.0583 1.0613 1.0831 1.0973 1.0726 1.0595 1.1082 1.1062 1.0883 1.1120 1.1117 0.0001 0.0018 0.0057 0.0122 0.0139 0.0109 0.0179 0.0480 0.0498 0.0834 0.0598 0.1505 0.0886 0.0743 0.1351 0.1976 0.1425 0.2196 0.2675 0.3523 0.2612 0.2252 0.8037 0.2943 0.5222 0.9826 1.0592 1.2968 1.4259 2.2685 1.9909 2.0448 0.5419 0.8556 0.9337 1.3464 1.5653 1.3458 1.2487 1.1422 0.9841 1.0641 6.9433 1.8773 1.4087 1.0335 0.9027 0.8622 0.9481 0.9593 0.9682 1.0781 1.1018 1.1617 1.1715 1.3273 1.6677 1.4482 1.5510 1.2974 1.3159 1.3642 1.3515 1.3756 1.3933 5.5869 5.6039 5.6618 5.6902 5.9334 6.0234 5.9222 5.8923 6.2168 6.2650 6.1975 6.4813 6.5338 0.6274 0.3516 2.5010 0.9099 0.7869 0.8518 2.3195 3.6358 5.6667 0.2287 0.3345 7.4333 7.8454 11.8985 6.4535 6.4197 6.1685 2.5937 1.8441 18.3409 2.6708 14.6925 47.6259 4.8236 19.3164 25.8252 17.2750 40.8422 55.6982 6.1157 163.4091 0.9759 25.6322 28.2917 55.4515 15.9125 255.3793 111.5312 141.6768 49.7220 12.6184 15.6873 102.9553 9.0316 8.1454 4.5477 1.4698 4.5041 0.3652 3.1224 14.3538 3.7854 7.8409 14.7717 19.4028 5.9523 3.3781 9.3391 2.9727 24.3517 13.9549 13.4014 19.4717 5.9598 15.8141 12.0766 10.9588 20.5456 25.8518 22.3079 17.0759 19.6411 22.7511 14.2059 11.6729 18.7364 3.4147 4.2566 17 17 17 17 15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.14 -0.07 -0.09 0.05 0.01 -0.02 0.10 0.01 0.11 0.00 0.25 0.07 -0.03 -0.08 -0.06 -0.09 0.00 -0.05 -0.05 -0.12 -0.07 -0.01 -0.13 -0.06 -0.10 -0.03 -0.09 -0.04 -0.10 -0.07 -0.12 0.06 -0.02 -0.10 -0.10 0.09 0.06 -0.03 -0.05 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