Gaussian 09 GINC-KIMIK2124 CBGUSER 000092681 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.60509999999988 0 1 AuxInfo=1/0/N:10,12,8,13,7,11,9,1,6,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:16ClS1O1O1NN2C3C3C3C3C3C3C2HHH/rB:;;;s3s4;;s5;s7;s6s8;s7;s1s9;s10s11;s2s6;s8;s10;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14619.inp" -scrdir="/scratch/" chk=000092681.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 000092681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 11 13 5 5 7 9 13 8 10 9 14 11 12 15 12 16 1.7264 1.5942 1.2547 1.2547 1.4201 1.4012 1.1792 1.3949 1.3949 1.3948 1.0881 1.3948 1.3948 1.0871 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 9 5 5 8 7 7 9 6 6 8 7 7 12 1 1 9 10 10 11 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 13 8 10 10 9 14 14 8 11 11 12 15 15 9 12 12 11 16 16 122.0435 118.9809 118.9757 113.1626 120.0252 119.9826 119.9922 120.0048 121.2775 118.7175 118.697 121.3015 120.0016 120.0031 122.0192 117.9778 121.3324 118.6717 119.9959 120.0025 119.1157 120.8818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 2 2 13 13 6 6 4 4 -1 -2 180.7456 estimate D2E/DX2|estimate D2E/DX2 179.0013 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 3 3 4 4 13 13 5 5 10 10 5 5 8 8 7 7 14 14 6 6 8 8 7 7 15 15 1 1 9 9 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 8 10 8 10 8 11 9 14 9 14 12 15 12 15 6 11 6 11 1 12 1 12 11 16 11 16 10 16 10 16 -179.9969 -0.0065 -0.0085 179.9819 89.9942 -90.0345 179.9953 -0.2077 0.0048 179.8018 -179.9953 0.0099 -0.0048 -179.9996 179.9565 -0.0151 0.1544 -179.8173 0.0113 -179.9455 179.9822 0.0254 0.0151 179.9998 -179.9899 -0.0052 -179.9834 0.0322 -0.0254 179.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 4278 NPrTT= 21601 LenC2= 3792 LenP2D= 12911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.32D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01426 0.01662 0.01943 0.02065 0.02152 0.02156 0.02157 0.02157 0.02158 0.02167 0.02172 0.03193 0.05816 0.09673 0.11247 0.14198 0.16001 0.16002 0.16775 0.22421 0.23801 0.24984 0.25023 0.25026 0.25227 0.25760 0.29348 0.35048 0.35141 0.35163 0.38768 0.42449 0.43151 0.45772 0.46440 0.46501 0.47022 0.52197 0.56231 0.77200 0.81528 1.38205 RFO step: Lambda=-1.01195007D-06. 1 2 3 0.00058153 0.00000402 0.00000000 0.00000350 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.40578 3.06397 2.43688 2.43681 2.80982 2.58348 2.28497 2.65723 2.66818 2.68308 2.06476 2.70285 2.66174 2.06400 2.65893 2.06599 2.17199 2.05370 2.05749 3.14058 2.06680 2.07639 2.13999 2.07987 2.09925 2.10406 2.10210 2.11573 2.06536 2.06543 2.09327 2.12448 2.07876 2.08455 2.11987 2.09584 2.10282 2.08453 3.13957 3.14054 3.14089 -0.00053 0.00028 -3.14114 1.65728 -1.48468 -3.14101 0.00048 0.00039 -3.14130 3.14091 -0.00016 -0.00049 -3.14157 3.14131 0.00007 -0.00019 -3.14143 -0.00070 3.14153 3.14054 -0.00042 0.00013 -3.14099 3.14119 0.00008 -3.14063 0.00049 0.00032 3.14145 0.00008 0.00005 0.00042 0.00044 -0.00003 0.00022 0.00063 0.00004 0.00004 0.00000 -0.00001 0.00013 -0.00004 0.00000 0.00000 0.00001 -0.00009 0.00004 0.00005 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00004 0.00005 0.00000 -0.00005 -0.00002 -0.00007 0.00009 -0.00005 0.00002 0.00004 0.00000 0.00003 -0.00003 0.00009 -0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00013 0.00027 0.00027 0.00022 -0.00020 0.00031 0.00008 0.00006 0.00004 -0.00002 0.00014 -0.00004 0.00002 0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00089 -0.00006 -0.00011 0.00017 -0.00015 -0.00003 0.00018 0.00007 -0.00008 0.00002 -0.00007 -0.00019 0.00026 -0.00007 0.00004 0.00003 0.00000 0.00008 -0.00008 0.00075 -0.00224 -0.00034 -0.00031 0.00030 0.00032 0.00008 -0.00036 -0.00008 -0.00008 -0.00011 -0.00010 0.00007 -0.00002 0.00009 0.00000 -0.00036 0.00006 -0.00036 0.00006 0.00047 0.00042 0.00005 -0.00001 -0.00004 -0.00008 0.00006 0.00001 -0.00006 -0.00002 -0.00001 0.00004 -0.00014 -0.00002 0.00033 0.00036 -0.00041 0.00044 0.00021 0.00003 0.00004 -0.00006 -0.00002 0.00017 -0.00009 -0.00001 -0.00003 0.00001 -0.00039 0.00017 0.00022 0.00031 0.00001 -0.00004 0.00003 0.00003 -0.00012 0.00009 0.00009 0.00000 -0.00009 -0.00003 -0.00030 0.00033 -0.00011 0.00007 0.00004 0.00002 0.00012 -0.00014 -0.00024 0.00044 0.00047 0.00055 -0.00057 -0.00049 -0.00001 0.00034 0.00021 0.00019 0.00013 0.00011 0.00013 -0.00001 0.00021 0.00007 -0.00015 -0.00049 -0.00013 -0.00047 0.00017 0.00020 0.00051 0.00054 -0.00017 -0.00021 -0.00002 -0.00007 -0.00018 -0.00014 -0.00021 -0.00016 0.00013 0.00011 0.00060 0.00062 -0.00019 0.00024 0.00053 0.00010 0.00009 -0.00002 -0.00004 0.00031 -0.00013 0.00001 0.00002 0.00005 -0.00040 0.00019 0.00021 -0.00059 -0.00005 -0.00015 0.00020 -0.00012 -0.00015 0.00027 0.00016 -0.00008 -0.00007 -0.00011 -0.00049 0.00059 -0.00018 0.00011 0.00007 0.00002 0.00020 -0.00022 0.00052 -0.00180 0.00014 0.00024 -0.00026 -0.00016 0.00007 -0.00002 0.00013 0.00011 0.00002 0.00001 0.00020 -0.00003 0.00030 0.00007 -0.00051 -0.00043 -0.00049 -0.00041 0.00064 0.00061 0.00056 0.00053 -0.00020 -0.00029 0.00003 -0.00006 -0.00024 -0.00015 -0.00021 -0.00012 3.40590 3.06408 2.43749 2.43743 2.80963 2.58372 2.28550 2.65733 2.66828 2.68306 2.06472 2.70316 2.66162 2.06400 2.65895 2.06604 2.17159 2.05389 2.05770 3.14000 2.06675 2.07624 2.14019 2.07976 2.09911 2.10432 2.10225 2.11565 2.06529 2.06533 2.09278 2.12507 2.07858 2.08466 2.11995 2.09586 2.10302 2.08431 3.14009 3.13874 3.14103 -0.00029 0.00001 -3.14130 1.65735 -1.48469 -3.14089 0.00059 0.00042 -3.14129 3.14111 -0.00019 -0.00019 -3.14150 3.14080 -0.00036 -0.00068 3.14134 -0.00006 -3.14105 3.14110 0.00011 -0.00007 -3.14128 3.14122 0.00002 -3.14087 0.00034 0.00011 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000625 0.000113 0.002020 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.916573e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 11 13 5 5 7 9 13 8 10 9 14 11 12 15 12 16 1.8023 1.6214 1.2895 1.2895 1.4869 1.3671 1.2092 1.4061 1.4119 1.4198 1.0926 1.4303 1.4085 1.0922 1.407 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0006|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 4 9 5 5 8 7 7 9 6 6 8 7 7 12 1 1 9 10 10 11 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 13 8 10 10 9 14 14 8 11 11 12 15 15 9 12 12 11 16 16 124.446 117.6686 117.8854 179.942 118.4192 118.9684 122.6124 119.168 120.2784 120.5536 120.4413 121.2223 118.3364 118.3406 119.9356 121.7238 119.1042 119.4359 121.4599 120.0828 120.4826 119.4346 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 2 13 6 4 -1 179.8842 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 3 4 4 13 13 5 5 10 10 5 5 8 8 7 7 14 14 6 6 8 8 7 7 15 15 1 1 9 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 8 10 8 10 8 11 9 14 9 14 12 15 12 15 6 11 6 11 1 12 1 12 11 16 11 16 10 16 10 179.9596 -0.0301 0.0158 -179.9739 94.9552 -85.0656 -179.9668 0.0276 0.0225 -179.9831 179.9611 -0.0093 -0.0282 -179.9985 179.9836 0.0038 -0.0108 180.0094 -0.0401 -180.0037 179.9395 -0.0241 0.0073 -179.9655 179.9771 0.0043 -179.9449 0.0281 0.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.60509999999988 AuxInfo=1/0/N:10,12,8,13,7,11,9,1,6,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:16ClS1O1O1NN2C3C3C3C3C3C3C2HHH/rB:;;;s3s4;;s5;s7;s6s8;s7;s1s9;s10s11;s2s6;s8;s10;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.459592 0.000000 6.628418 7.434253 0.000000 6.642173 6.344084 2.195209 0.000000 5.936032 6.359408 1.254655 1.254719 0.000000 3.033271 2.773307 5.955640 4.977348 4.843402 0.000000 4.515933 5.389162 2.305990 2.305983 1.420146 3.685829 0.000000 4.017016 4.256124 3.570049 2.728165 2.438216 2.405377 1.394868 0.000000 2.725892 3.576872 4.721553 4.122220 3.714563 1.401205 2.415998 1.394819 0.000000 3.992858 5.886354 2.727367 3.569729 2.437703 4.190616 1.394880 2.415898 2.789653 0.000000 1.726415 4.289467 4.941063 4.941470 4.209951 2.437169 2.789806 2.415933 1.394839 2.415961 0.000000 2.690149 5.415580 4.121439 4.721514 3.714215 3.706578 2.415988 2.789623 2.415898 1.394819 1.394857 0.000000 3.439501 1.594219 6.471080 5.421159 5.357069 1.179225 4.265262 3.016178 2.157270 4.779401 3.050254 4.289414 0.000000 4.867724 4.220551 3.934596 2.447114 2.687161 2.605005 2.169236 1.088094 2.141949 3.410459 3.393202 3.877518 3.091812 0.000000 4.823010 6.883134 2.459945 3.945877 2.698628 5.277357 2.176085 3.414230 3.876238 1.087072 3.387030 2.133048 5.843104 4.330196 0.000000 2.841351 6.166429 4.768140 5.675578 4.581136 4.597007 3.395136 3.876660 3.406967 2.145461 2.164280 1.087130 5.131435 4.964612 2.433787 0.000000 0.9058580 0.3968976 0.2950075 -14.07365 -10.02880 -10.01141 -10.00902 -9.99477 -9.96158 -9.95915 -9.95776 -9.22792 -7.72584 -7.05354 -7.04001 -7.03884 -5.74873 -5.74123 -5.73776 -1.15879 -0.98796 -0.97892 -0.87387 -0.83662 -0.77680 -0.76058 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0.00666 -0.09659 0.01537 -0.04493 -0.13969 -0.10229 -0.01753 -0.19169 -0.05839 -0.04864 0.03791 -0.05768 -0.05425 -0.03993 0.03277 0.00973 -0.00747 -0.03190 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00015 -0.00004 -0.00042 0.00001 -0.00017 -0.00010 -0.00033 -0.00046 -0.00012 0.00009 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00032 0.00005 0.00298 0.02910 -0.00319 0.00216 0.04439 -0.05838 -0.01177 -0.04476 -0.12338 0.03158 -0.00294 0.04000 -0.00029 -0.00378 0.07192 -0.04875 0.20285 0.00242 -0.03930 0.01014 0.00735 -0.15914 -0.00493 -0.00266 -0.01292 0.00566 -0.01957 -0.00033 -0.00103 0.01867 0.00194 -0.00048 -0.01973 0.00065 -0.00471 0.01104 -0.06838 -0.00257 -0.00844 0.04376 -0.06340 0.04758 -0.02302 -0.01889 -0.06312 0.08681 0.02084 -0.05653 -0.12386 0.01907 0.01010 -0.02424 -0.05542 -0.03921 0.00986 0.03850 0.05185 0.05736 -0.10077 0.05883 0.01860 0.07245 0.06581 -0.03742 0.06530 0.01433 -0.02166 0.00676 0.04926 0.04035 0.02286 -0.03681 0.10618 0.05240 -0.03281 0.00948 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-0.17636 0.22982 -0.80344 -0.00627 0.17783 -0.71313 -0.54902 0.63560 0.21802 -0.69111 -0.52203 -1.06870 0.10984 0.68275 0.69729 1.66425 -1.08851 1.03778 0.97856 1.00230 0.17310 0.45781 0.61705 0.94883 -0.14370 -0.16475 0.76107 0.70754 -0.17960 -0.61274 1.43342 0.99413 0.25136 0.33310 -1.64411 -0.47233 -2.19986 -0.42264 1.19003 -0.51205 -0.55239 -0.78420 0.28222 0.07303 0.90856 0.02033 -0.48204 0.53258 0.51468 0.21668 -0.53829 -0.02773 -0.11372 1.15461 -1.64003 -1.32791 0.15034 2.00794 -1.33349 2.36880 2.04395 -1.55715 0.28243 2.64079 -0.30038 -0.47959 0.01182 -0.00071 -0.01937 -0.01098 0.05703 0.08403 -0.10422 -0.25536 -0.06473 -0.03283 0.03273 -0.16665 -0.07118 -0.01777 0.09179 -0.06102 -0.03411 -0.00425 -0.05681 -0.01900 -0.05286 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22402 0.97478 1.00927 1.09503 0.92057 1.78778 1.79839 1.80217 0.22786 0.22707 0.22722 0.74047 0.87485 0.91756 0.60834 0.81962 0.93537 0.74108 1.22729 0.97835 1.00740 1.10495 0.81400 1.79940 1.80162 1.79436 0.21106 0.21056 0.21220 0.70670 0.73752 0.63905 0.63601 0.68283 0.46652 1.13268 0.85887 0.98640 0.92112 1.05523 1.23046 1.03286 0.26681 0.36499 0.34375 1.13268 0.85888 0.98644 0.92016 1.36971 0.90815 1.04110 0.44042 0.18721 0.34798 1.15951 0.83051 0.89743 0.58362 1.01368 0.97849 0.98201 0.15321 0.10083 0.27739 1.15943 0.83061 0.86960 0.67723 0.97953 1.00800 1.05909 -0.00351 0.11605 0.18584 1.17427 0.81397 0.77054 0.28738 0.83450 0.92373 0.86958 -0.08644 -0.19175 0.16401 1.17431 0.81397 0.75295 0.56763 0.89991 0.95817 0.78721 0.13363 0.23082 0.19964 1.17429 0.81393 0.75952 0.33930 0.87556 0.90486 0.83471 -0.17779 -0.27959 0.16451 1.17434 0.81404 0.75582 0.56077 0.95441 0.90766 0.77098 0.15821 0.10182 0.19714 1.17435 0.81382 0.74661 0.70761 0.84673 0.90748 0.85056 0.04502 0.08586 0.24861 1.17435 0.81404 0.75454 0.50817 0.90074 0.94512 0.78768 -0.09337 0.14955 0.19970 1.17458 0.81380 0.80799 0.59659 0.83935 0.85280 0.87025 0.14565 0.16469 0.21720 0.50485 0.18147 0.50860 0.19311 0.51221 0.21759 2.3054 2.6087 -0.4243 3.5072 -105.0956 -84.3681 -87.6116 -6.0079 -0.8022 -1.4359 -12.7372 7.9903 4.7468 -6.0079 -0.8022 -1.4359 -62.0589 19.6160 21.4867 -35.9829 17.3152 11.0924 -45.2056 -3.3494 1.7884 -0.1771 -3245.8126 -1221.5436 -252.5118 -0.8027 53.6289 9.9866 -66.5194 67.4016 -41.1565 -722.8624 -532.4146 -247.6633 -6.8471 34.7280 10.5038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.60509999999988 AuxInfo=1/0/N:10,12,8,13,7,11,9,1,6,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:16ClS1O1O1NN2C3C3C3C3C3C3C2HHH/rB:;;;s3s4;;s5;s7;s6s8;s7;s1s9;s10s11;s2s6;s8;s10;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.916555 0.000000 6.769989 8.696216 0.000000 6.772244 7.300393 2.281859 0.000000 6.073345 7.482780 1.289543 1.289504 0.000000 3.042717 2.830534 6.032567 5.027904 4.904650 0.000000 4.586453 6.433789 2.377919 2.380583 1.486892 3.690382 0.000000 4.106397 5.066362 3.639794 2.760912 2.485597 2.419054 1.406147 0.000000 2.793114 4.197653 4.813999 4.180508 3.789728 1.367120 2.437049 1.419824 0.000000 4.094874 7.057184 2.771110 3.651727 2.497604 4.226654 1.411941 2.472023 2.859544 0.000000 1.802260 5.088980 5.003237 5.004468 4.271087 2.437603 2.784196 2.447326 1.430286 2.439382 0.000000 2.778566 6.464569 4.178716 4.802020 3.781350 3.724177 2.421927 2.838974 2.475102 1.408535 1.407047 0.000000 3.696076 1.621382 7.155245 5.941147 5.978688 1.209153 4.850425 3.515662 2.576273 5.435802 3.535923 4.881903 0.000000 4.980365 4.897495 3.969340 2.421722 2.689454 2.678482 2.172641 1.092622 2.187909 3.454981 3.447264 3.931417 3.521550 0.000000 4.968236 8.149064 2.433461 3.980106 2.700481 5.318543 2.173860 3.451272 3.951429 1.092219 3.440024 2.189704 6.527693 4.340865 0.000000 2.896609 7.218476 4.850019 5.779017 4.671312 4.600035 3.421759 3.932123 3.458142 2.177510 2.164938 1.093276 5.693270 5.024631 2.537479 0.000000 0.9151029 0.3276412 0.2412608 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= 146 146 146 146 146 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4278 NPrTT= 21601 LenC2= 3725 LenP2D= 12616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 143 143 143 143 145 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1385.36622897251 -1385.27999297546 0.086235997050 -1385.58725659318 -0.307263617721 -1385.53323081513 0.054025778052 -1385.64777032927 -0.114539514139 -1385.66216146489 -0.014391135623 -1385.66398573144 -0.001824266554 -1385.66561305504 -0.001627323602 -1385.66582255625 -0.000209501206 -1385.66582436520 -0.000001808949 -1385.66585894234 -0.000034577141 -1385.66585865271 0.000000289630 -1385.66585895865 -0.000000305940 -1385.66585894897 0.000000009682 -1385.66585919160 -0.000000242631 -1385.66585919833 -0.000000006726 -1385.66585919861 -0.000000000287 -1385.66585919870 -0.000000000086 -1385.66585919871 -0.000000000010 -1385.66585919872 -0.000000000013 -1385.66585920 20 1.382186782306e+03 -5.066941063713e+03 1.401237398915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491740. IVT= 90022 IEndB= 90022 NGot= 4160749568 MDV= 4093048541 LenX= 4093048541 LenY= 4093024996 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.07009652e-01 1.02635298e+00 -1.66933520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 0.033172869 0.015836346 0.001726305 0.007668986 -0.007143580 -0.008758018 -0.036129628 0.032264291 -0.016454241 0.005259121 -0.048966194 0.015592287 -0.003932650 -0.002765676 0.000023050 -0.045509598 0.046236997 0.074116632 0.024429567 0.012776107 0.000258904 -0.000648395 -0.011394225 0.004052919 -0.029557372 0.013057077 0.018326082 -0.007018576 0.016539156 -0.006138282 -0.017584674 0.002666058 -0.002514485 -0.007033536 0.003590895 -0.002594565 0.083485481 -0.070972824 -0.077715344 -0.003080855 -0.003060697 0.001102699 -0.006149460 -0.002490225 -0.000326122 0.002628720 0.003826495 -0.000697820 0.083485481 0.028034030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1385.71354675821 -1385.71361949574 -0.000072737537 -1385.71361713325 0.000002362490 -1385.71362074956 -0.000003616305 -1385.71360987275 0.000010876809 -1385.71359643087 0.000013441880 -1385.71360958479 -0.000013153919 -1385.71361041670 -0.000000831914 -1385.71361048987 -0.000000073164 -1385.71361050964 -0.000000019774 -1385.71361051054 -0.000000000899 -1385.71361051062 -0.000000000075 -1385.71361051061 0.000000000005 -1385.71361051 13 1.381100406598e+03 -4.989905430460e+03 1.363504365761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491740. IVT= 90022 IEndB= 90022 NGot= 4160749568 MDV= 4093048541 LenX= 4093048541 LenY= 4093024996 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.745878 -88.107928 -18.819645 -18.819582 -14.230938 -14.077945 -10.030148 -10.027498 -10.018441 -10.003746 -9.970177 -9.968152 -9.966533 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0.974238 1.010645 1.022980 1.107332 1.174570 1.202922 1.249674 1.305996 1.353910 1.385436 1.528332 1.730257 5.079690 5.081607 5.160371 5.838084 5.869455 5.874824 7.396556 8.810702 22.215118 22.367026 22.478951 22.525000 22.582170 22.629869 22.713467 31.322720 31.451642 41.429598 41.537947 191.640707 217.713856 137.016841 121.095971 29.116574 29.116820 22.046767 22.041763 15.954282 15.956665 15.955354 15.954475 15.953238 15.954567 15.954385 21.398398 18.391796 20.478954 20.497732 20.498416 17.449468 17.467318 17.468208 2.499644 2.818198 2.110557 1.886252 2.303750 2.039614 2.071672 2.187526 2.077698 1.990066 1.546542 2.352114 1.690319 1.521610 1.696667 2.078978 2.430854 1.256667 1.250831 2.302141 1.825074 1.520241 1.318317 1.560041 1.766610 2.415040 1.366805 2.425907 2.387511 1.771273 2.579080 1.927578 1.807035 2.461205 1.638082 1.854397 2.219125 2.576063 2.031129 2.760298 2.782621 2.039828 2.065616 1.347122 1.518546 1.748993 2.459059 1.645709 1.596155 2.381303 2.247243 1.219919 1.369681 1.256591 1.955402 1.854848 1.482333 1.411105 1.823214 1.433383 1.869842 2.101252 1.732877 2.175787 1.492199 2.052259 2.171113 1.571208 2.247859 2.032390 2.594701 1.548594 2.104179 2.517528 2.722267 2.606307 2.592425 2.796934 2.396878 2.993407 2.631707 2.687081 2.592041 2.376476 2.684334 2.808637 2.773654 2.659860 2.599381 2.285546 2.595097 2.338615 3.915654 2.571146 3.022830 2.998061 2.956208 2.920912 2.950396 3.124858 2.920547 3.268203 2.762411 3.264485 2.734149 3.642667 4.008835 3.101989 4.870262 5.368474 13.845985 13.845677 13.933855 16.515741 16.566296 16.525082 29.749592 34.873126 57.410569 57.401340 57.409959 57.407480 57.394686 57.396584 57.383099 80.066866 80.068580 105.851701 105.838303 495.205852 561.971556 1.381100406598D+03 PT980.100S 2017-06-19T20:51:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O N N C C C C C C C H H H 0.065803 0.229101 -0.193175 -0.192733 0.023310 0.118118 0.440221 -0.518243 0.590706 -0.395175 -0.426664 -0.140530 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0.90276 0.93831 0.97424 1.01065 1.02298 1.10733 1.17457 1.20292 1.24967 1.30600 1.35391 1.38544 1.52833 1.73026 5.07969 5.08161 5.16037 5.83808 5.86946 5.87482 7.39656 8.81070 22.21512 22.36703 22.47895 22.52500 22.58217 22.62987 22.71347 31.32272 31.45164 41.42960 41.53795 191.64071 217.71386 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 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74385 1.22399 0.97502 1.00956 1.09610 0.92260 1.78607 1.79901 1.80205 0.22835 0.22729 0.22759 0.71399 0.87943 0.91175 0.61949 0.85267 0.95242 0.74109 1.22728 0.97845 1.00740 1.10474 0.81435 1.79298 1.79922 1.80260 0.21254 0.21113 0.21044 0.62116 0.70436 0.74756 0.41825 0.63735 0.78153 1.13277 0.85881 0.99271 0.93024 1.04703 1.19803 1.03858 0.27271 0.35716 0.36740 1.13277 0.85881 0.99278 0.92978 1.37533 0.87417 1.03451 0.45013 0.18180 0.36481 1.15966 0.83047 0.89490 0.64567 0.99094 0.95553 0.96296 0.15195 0.07780 0.30878 1.15898 0.83128 0.83329 0.50528 1.03339 1.06273 1.05150 -0.23301 0.10781 0.32907 1.17439 0.81399 0.76948 0.34712 0.81073 0.91939 0.84515 -0.12032 -0.22458 0.22080 1.17435 0.81400 0.75522 0.58433 0.89380 0.96948 0.76070 0.13866 0.20625 0.20715 1.17428 0.81417 0.76006 0.25167 0.86493 0.89303 0.85334 -0.14117 -0.32227 0.18973 1.17438 0.81407 0.75630 0.57015 0.95753 0.91010 0.74734 0.15250 0.08887 0.20777 1.17448 0.81386 0.74685 0.73353 0.81889 0.89475 0.82334 0.03909 0.09751 0.24907 1.17437 0.81408 0.75504 0.52542 0.89591 0.95502 0.76802 -0.09716 0.12817 0.22128 1.17452 0.81431 0.79953 0.76849 0.92668 0.83663 0.78625 0.21102 0.21499 0.20986 0.50157 0.18340 0.50431 0.19810 0.50848 0.22051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O N N C C C C C C C H H H 0.028754 0.187570 -0.195440 -0.194884 0.021335 0.319684 0.443855 -0.503927 0.662242 -0.379010 -0.391366 -0.140164 -0.742278 0.315033 0.297587 0.271009 0.00000 4.70065129e-01 1.13906233e+00 -1.31995354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1948 2.8952 -0.3355 3.1500 -110.0383 -85.1304 -87.4997 -3.6144 0.6877 -0.2644 -15.8155 9.0924 6.7231 -3.6144 0.6877 -0.2644 -109.1222 36.5265 7.0315 -54.9763 31.0696 -1.4694 -54.6053 -0.1710 -1.8969 -0.3387 -4177.9569 -1393.6015 -107.5835 222.1088 8.0671 197.0068 62.7061 1.2855 73.0373 -909.7925 -645.7702 -264.8144 27.8488 5.7441 79.7143 0 -1385.7136105 9.571E-9 1.793E-4 -11.7584226,6.7599456,4.998477,-2.6872445,0.5112792,-0.1965774 C01 [X(C7H3Cl1N2O2S1)] 0.4700651 1.1390623 -0.1319954 @ 0.000089377 0.000009785 -0.000008581 0.000046415 -0.000011486 0.000027312 -0.000373180 0.000208300 -0.000053964 -0.000069293 -0.000426494 0.000013032 0.000454359 0.000264989 0.000049421 -0.000604041 -0.000184728 -0.000012476 -0.000017864 -0.000006159 -0.000028340 0.000039034 -0.000045061 0.000000401 -0.000007618 0.000173273 0.000021376 0.000050219 0.000151953 -0.000014925 -0.000120334 0.000111041 -0.000016446 -0.000051737 -0.000058840 0.000017430 0.000596187 -0.000149700 0.000016086 -0.000036542 0.000009560 -0.000011760 -0.000036776 -0.000057630 0.000004072 0.000041794 0.000011197 -0.000002638 211.60509999999988 AuxInfo=1/0/N:10,12,8,13,7,11,9,1,6,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:16ClS1O1O1NN2C3C3C3C3C3C3C2HHH/rB:;;;s3s4;;s5;s7;s6s8;s7;s1s9;s10s11;s2s6;s8;s10;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092681 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H3ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.60509999999988 0 1 AuxInfo=1/0/N:10,12,8,13,7,11,9,1,6,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:16ClS1O1O1NN2C3C3C3C3C3C3C2HHH/rB:;;;s3s4;;s5;s7;s6s8;s7;s1s9;s10s11;s2s6;s8;s10;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1397.inp" -scrdir="/scratch/" chk=000092681-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 000092681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000603 0.000181 0.176272 0.042671 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.089160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.5870104653 152 348 152 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.60509999999988 AuxInfo=1/0/N:10,12,8,13,7,11,9,1,6,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:16ClS1O1O1NN2C3C3C3C3C3C3C2HHH/rB:;;;s3s4;;s5;s7;s6s8;s7;s1s9;s10s11;s2s6;s8;s10;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.916555 0.000000 6.769990 8.696217 0.000000 6.772244 7.300393 2.281859 0.000000 6.073345 7.482780 1.289544 1.289503 0.000000 3.042716 2.830534 6.032567 5.027905 4.904650 0.000000 4.586453 6.433789 2.377919 2.380583 1.486893 3.690383 0.000000 4.106397 5.066362 3.639795 2.760912 2.485597 2.419054 1.406147 0.000000 2.793114 4.197653 4.814000 4.180509 3.789729 1.367119 2.437049 1.419824 0.000000 4.094874 7.057185 2.771110 3.651727 2.497604 4.226654 1.411941 2.472024 2.859545 0.000000 1.802260 5.088981 5.003237 5.004468 4.271087 2.437603 2.784196 2.447326 1.430286 2.439381 0.000000 2.778565 6.464570 4.178717 4.802020 3.781351 3.724177 2.421928 2.838975 2.475103 1.408535 1.407047 0.000000 3.696076 1.621383 7.155245 5.941147 5.978687 1.209153 4.850425 3.515661 2.576272 5.435802 3.535923 4.881903 0.000000 4.980365 4.897496 3.969340 2.421722 2.689454 2.678483 2.172641 1.092622 2.187909 3.454981 3.447264 3.931418 3.521550 0.000000 4.968237 8.149065 2.433462 3.980106 2.700482 5.318543 2.173860 3.451272 3.951430 1.092219 3.440023 2.189704 6.527692 4.340866 0.000000 2.896610 7.218477 4.850019 5.779017 4.671312 4.600035 3.421759 3.932123 3.458142 2.177510 2.164938 1.093275 5.693269 5.024631 2.537479 0.000000 C7H3ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.60509999999988 AuxInfo=1/0/N:10,12,8,13,7,11,9,1,6,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.2,11.1,12.1,13.1/rA:16ClS1O1O1NN2C3C3C3C3C3C3C2HHH/rB:;;;s3s4;;s5;s7;s6s8;s7;s1s9;s10s11;s2s6;s8;s10;s12;/rC:;;;;;;;;;;;;;;;; 0.9151030 0.3276411 0.2412608 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= 4278 NPrTT= 21601 LenC2= 3725 LenP2D= 12616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 145 145 145 145 145 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1385.42195756105 -1385.52136859763 -0.099411036582 -1385.68233781446 -0.160969216829 -1385.59015091313 0.092186901325 -1385.68553496391 -0.095384050773 -1385.70916958365 -0.023634619746 -1385.71237478854 -0.003205204885 -1385.71339981838 -0.001025029846 -1385.71346344039 -0.000063622008 -1385.71346712348 -0.000003683090 -1385.71358793599 -0.000120812509 -1385.71358776695 0.000000169040 -1385.71358802153 -0.000000254576 -1385.71358813286 -0.000000111332 -1385.71358820379 -0.000000070926 -1385.71358820666 -0.000000002879 -1385.71358820694 -0.000000000274 -1385.71358820695 -0.000000000007 -1385.71358820695 -0.000000000005 -1385.71358820696 -0.000000000010 -1385.71358821 20 1.381100605553e+03 -4.989905846729e+03 1.363504642504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491984. IVT= 90266 IEndB= 90266 NGot= 4160749568 MDV= 4093048297 LenX= 4093048297 LenY= 4093024752 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= 11628 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69406841. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.04D-14 1.96D-09 XBig12= 8.94D+02 2.08D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.04D-14 1.96D-09 XBig12= 4.44D+02 4.68D+00. 48 vectors produced by pass 2 Test12= 1.04D-14 1.96D-09 XBig12= 1.83D+00 2.28D-01. 48 vectors produced by pass 3 Test12= 1.04D-14 1.96D-09 XBig12= 3.67D-03 1.39D-02. 48 vectors produced by pass 4 Test12= 1.04D-14 1.96D-09 XBig12= 6.29D-06 5.15D-04. 20 vectors produced by pass 5 Test12= 1.04D-14 1.96D-09 XBig12= 2.96D-09 6.43D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.96D-09 XBig12= 4.86D-13 7.60D-08. 1 vectors produced by pass 7 Test12= 1.04D-14 1.96D-09 XBig12= 1.59D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 263 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.780 23.015 141.995 0.012 0.011 43.227 567.029 101.063 345.190 0.038 0.052 60.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.200S 2017-06-19T20:52:19.000+02:00 -100.74586 -88.10792 -18.81965 -18.81958 -14.23094 -14.07795 -10.03015 -10.02749 -10.01844 -10.00374 -9.97018 -9.96815 -9.96653 -9.22469 -7.70947 -7.05074 -7.03683 -7.03591 -5.73316 -5.72324 -5.72251 -1.12993 -0.97495 -0.93365 -0.86022 -0.82093 -0.77744 -0.74933 -0.73037 -0.66716 -0.65094 -0.59765 -0.53670 -0.50533 -0.49691 -0.48874 -0.47443 -0.45328 -0.44244 -0.43393 -0.41326 -0.40158 -0.38704 -0.38026 -0.37171 -0.33537 -0.30757 -0.30056 -0.28657 -0.27594 -0.27320 -0.25765 -0.24646 -0.23576 -0.15814 -0.11179 -0.07957 -0.05681 -0.05042 -0.01958 0.01814 0.03807 0.06286 0.09410 0.10661 0.11533 0.13259 0.14342 0.15630 0.17734 0.18695 0.19688 0.21405 0.24212 0.25052 0.26506 0.27256 0.28317 0.28977 0.29490 0.31537 0.31726 0.33546 0.34274 0.34979 0.35472 0.35888 0.36460 0.38124 0.41599 0.43935 0.45282 0.46172 0.49611 0.50085 0.51404 0.54204 0.55451 0.55528 0.56550 0.57158 0.58074 0.62682 0.62932 0.64213 0.65612 0.67688 0.69391 0.70082 0.71503 0.72117 0.76891 0.79688 0.81684 0.83953 0.87123 0.88564 0.90273 0.93831 0.97420 1.01063 1.02300 1.10737 1.17456 1.20288 1.24965 1.30603 1.35395 1.38543 1.52835 1.73027 5.07964 5.08158 5.16041 5.83803 5.86943 5.87482 7.39658 8.81068 22.21512 22.36703 22.47896 22.52501 22.58218 22.62987 22.71347 31.32272 31.45163 41.42960 41.53795 191.64072 217.71387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O O N N C C C C C C C H H H 0.028822 0.187591 -0.195428 -0.194879 0.021311 0.319666 0.443923 -0.503912 0.662282 -0.379036 -0.391503 -0.140240 -0.742229 0.315018 0.297583 0.271031 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 S O O N N C C C C C C C 0.028822 0.187591 -0.195428 -0.194879 0.021311 0.319666 0.443923 -0.188894 0.662282 -0.081453 -0.391503 0.130791 -0.742229 0.00000 -2.93095576e-01 1.20428777e+00 1.20090954e-03 2.43779523e+02 2.30152247e+01 1.41994666e+02 1.19182801e-02 1.13135429e-02 4.32270367e+01 -8.6524 -3.4813 -2.8195 -0.0020 0.0015 0.0016 18.5068 46.0590 79.1019 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 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 18.5026 46.0117 79.0933 86.6341 169.8421 216.2866 236.4629 298.2679 301.4122 326.2305 401.0547 423.3670 450.8128 451.4657 507.9401 548.9708 573.6487 651.0849 700.7306 705.3627 727.9435 797.5073 835.2483 933.2710 966.4409 973.3385 1037.8495 1084.2692 1132.6660 1211.5421 1242.8487 1276.7286 1364.5071 1377.9770 1424.7467 1463.7296 1563.0737 1602.9406 2196.6991 3173.8874 3188.9861 3195.9007 20.1390 14.1593 8.3316 10.4510 16.2577 7.1670 12.2080 19.2356 6.5424 13.9286 11.9351 8.2426 3.7483 9.8314 7.7935 5.8418 6.6880 7.6822 6.3519 11.2899 3.7558 11.6934 1.3960 1.5201 5.3110 1.3512 6.7452 1.9288 1.4204 8.2060 1.4930 3.1505 6.1151 11.7963 5.1557 3.5568 6.9578 8.3486 12.9065 1.0902 1.0930 1.0966 0.0041 0.0177 0.0307 0.0462 0.2763 0.1975 0.4022 1.0083 0.3502 0.8734 1.1311 0.8705 0.4488 1.1806 1.1847 1.0373 1.2967 1.9187 1.8376 3.3095 1.1726 4.3819 0.5738 0.7801 2.9227 0.7542 4.2807 1.3360 1.0736 7.0967 1.3588 3.0257 6.7081 13.1971 6.1662 4.4898 10.0156 12.6386 36.6943 6.4704 6.5490 6.5990 0.2092 0.0000 0.0023 3.2966 2.6900 1.1910 0.9570 0.2831 1.2616 0.7575 0.1236 0.2322 7.6939 2.7136 11.3129 0.0073 14.5081 18.0488 23.0694 42.1079 1.4977 34.7044 28.4394 36.2033 16.5023 1.4783 87.0490 6.6534 4.1360 333.7384 6.2514 20.6320 6.6968 81.2546 57.4325 102.8269 24.2504 37.0209 1605.5068 2.1420 7.9020 6.7385 17 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 -0.13 -0.31 0.00 -0.24 0.49 0.00 0.12 0.21 0.00 0.28 0.09 0.00 0.17 0.10 0.00 0.13 -0.33 0.00 0.10 0.00 0.00 0.15 -0.11 0.00 0.08 -0.21 0.00 -0.02 0.01 0.00 -0.04 -0.19 0.00 -0.09 -0.08 0.00 -0.05 0.07 0.00 0.24 -0.11 0.00 -0.06 0.10 0.00 -0.18 -0.08 0.00 0.00 0.00 -0.12 0.00 0.00 0.23 0.00 0.00 0.59 0.00 0.00 -0.55 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.28 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.15 0.00 0.00 0.28 0.00 0.00 0.03 0.00 0.00 -0.40 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 -0.41 0.00 0.00 0.37 0.00 0.00 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