Gaussian 09 GINC-KIMIK2026 CBGUSER 000246772 EM64L-G09RevD.01 29-Jan-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 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21816.inp" -scrdir="/scratch/" chk=000246772.chk nprocshared=4 mem=7GB #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 000246772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 11 6 7 22 4 6 9 7 10 6 8 11 8 12 13 14 15 16 17 18 19 20 21 1.7252 1.374 1.0003 1.4066 1.4067 1.4913 1.413 1.4937 1.4057 1.3978 1.4893 1.4007 1.0876 1.1024 1.1024 1.0957 1.1002 1.1002 1.1025 1.102 1.102 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 6 3 3 7 6 6 8 1 1 3 2 2 4 5 5 7 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 6 9 9 7 10 10 8 11 11 3 5 5 4 8 8 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 111.3656 118.7238 122.484 118.7921 117.8383 122.2939 119.8678 118.3452 120.397 121.2578 118.7118 118.2566 123.0315 122.3394 114.5149 123.1457 118.9155 121.6865 119.3979 110.9295 110.9385 113.8178 106.5082 107.1462 107.1337 111.271 111.2709 112.339 107.7716 106.9647 106.9636 111.1418 111.1512 112.9728 106.5233 107.368 107.3659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 4 4 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 4 8 7 10 7 10 1 5 1 5 13 14 15 13 14 15 2 8 2 8 16 17 18 16 17 18 1 3 1 3 7 12 7 12 19 20 21 19 20 21 5 12 5 12 -0.0008 179.988 0.0032 -179.9913 -179.9908 0.0146 179.9864 -0.013 -0.0193 179.9813 120.9118 -120.9191 -0.0085 -59.0823 59.0868 179.9975 179.9971 0.0093 -0.0082 -179.9961 -60.1276 60.0734 179.9721 119.878 -119.921 -0.0223 -179.9894 0.01 0.0061 -179.9946 0.0025 -179.99 -179.9929 0.0147 -59.2903 59.1714 179.9426 120.705 -120.8333 -0.0622 179.999 -0.0083 -0.0122 179.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21173 LenC2= 4068 LenP2D= 14005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00849 0.00881 0.00908 0.01490 0.01536 0.01602 0.01971 0.02001 0.02007 0.02012 0.02036 0.02075 0.02100 0.06990 0.07091 0.07163 0.07295 0.07322 0.07407 0.13308 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16085 0.16732 0.17817 0.23637 0.25000 0.25000 0.25000 0.25034 0.25168 0.28218 0.32388 0.33336 0.33388 0.33420 0.33429 0.33464 0.33472 0.33641 0.33659 0.33871 0.33984 0.34043 0.35125 0.35755 0.41175 0.41732 0.44667 0.45430 0.47567 0.48142 0.50046 0.51252 RFO step: Lambda=-9.38213602D-06. 1 2 3 0.00159491 0.00000253 0.00000000 0.00000172 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.47511 2.66406 1.86665 2.69952 2.67503 2.87108 2.69032 2.87922 2.67550 2.66352 2.86409 2.66645 2.06815 2.08958 2.08963 2.07949 2.08935 2.08936 2.09173 2.08939 2.08944 2.08399 1.93592 2.06678 2.12189 2.09452 2.06219 2.10216 2.11884 2.03468 2.13986 2.10865 2.06394 2.05507 2.16417 2.15618 2.00332 2.12369 2.11487 2.10183 2.06648 1.93229 1.93241 1.96173 1.85613 1.88886 1.88856 1.94751 1.94716 1.97775 1.87899 1.85291 1.85296 1.94114 1.94165 1.93099 1.86047 1.89368 1.89357 0.00079 -3.14077 0.00031 -3.14110 -3.14156 0.00021 3.14124 0.00006 -0.00008 -3.14126 2.11403 -2.11501 -0.00064 -1.02785 1.02629 3.14067 3.14123 -0.00040 -0.00054 3.14101 -1.05332 1.04931 3.13950 2.08846 -2.09210 -0.00191 -3.14152 -0.00034 -0.00053 3.14065 0.00026 -3.14156 -3.14075 0.00062 -1.03520 1.03594 -3.14112 2.10577 -2.10627 -0.00014 -3.14152 0.00029 0.00011 -3.14127 0.00046 -0.00012 0.00077 0.00056 -0.00044 -0.00051 0.00003 -0.00024 -0.00011 0.00066 -0.00046 0.00002 -0.00034 -0.00018 -0.00018 -0.00030 -0.00022 -0.00023 -0.00021 -0.00016 -0.00016 -0.00024 0.00068 -0.00028 0.00032 -0.00004 -0.00011 0.00021 -0.00010 -0.00026 0.00013 0.00013 -0.00051 -0.00009 0.00060 -0.00015 -0.00014 0.00028 -0.00024 0.00025 -0.00001 0.00004 0.00004 0.00019 -0.00004 -0.00012 -0.00012 -0.00005 -0.00005 0.00029 0.00002 -0.00011 -0.00012 0.00004 0.00003 0.00026 -0.00005 -0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00132 0.00013 0.00008 -0.00028 -0.00047 -0.00016 -0.00002 -0.00009 -0.00037 -0.00006 -0.00012 -0.00013 0.00002 -0.00007 -0.00007 0.00002 -0.00006 -0.00006 -0.00004 -0.00009 -0.00009 -0.00006 -0.00041 -0.00040 -0.00019 0.00059 -0.00004 -0.00050 0.00055 -0.00041 0.00024 0.00017 -0.00023 -0.00054 0.00077 0.00012 -0.00032 0.00021 -0.00013 0.00000 0.00013 -0.00021 -0.00021 -0.00039 0.00024 0.00031 0.00031 -0.00015 -0.00015 0.00007 0.00006 0.00010 0.00010 -0.00025 -0.00024 -0.00016 0.00018 0.00026 0.00025 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00012 -0.00005 0.00001 -0.00012 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00003 0.00008 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00264 0.00005 0.00161 0.00154 -0.00112 -0.00136 0.00002 -0.00059 -0.00029 0.00161 -0.00126 0.00015 -0.00094 -0.00055 -0.00055 -0.00093 -0.00064 -0.00066 -0.00059 -0.00050 -0.00050 -0.00070 0.00427 -0.00146 0.00156 -0.00009 -0.00041 0.00102 -0.00061 -0.00128 0.00075 0.00053 -0.00224 -0.00044 0.00267 -0.00081 -0.00051 0.00132 -0.00083 0.00124 -0.00041 0.00015 0.00019 0.00120 -0.00032 -0.00069 -0.00065 -0.00032 -0.00034 0.00185 0.00006 -0.00062 -0.00071 0.00018 0.00015 0.00154 -0.00042 -0.00078 -0.00079 0.00016 0.00018 0.00009 0.00005 0.00024 0.00021 0.00008 -0.00005 -0.00007 -0.00020 -0.00033 -0.00051 -0.00039 -0.00018 -0.00036 -0.00023 -0.00007 -0.00009 -0.00004 -0.00006 -0.00046 -0.00085 -0.00072 -0.00050 -0.00088 -0.00075 -0.00012 0.00001 -0.00001 0.00011 -0.00001 0.00003 -0.00011 -0.00007 0.00048 0.00016 0.00030 0.00059 0.00027 0.00041 0.00003 -0.00001 0.00005 0.00001 0.00396 0.00019 0.00169 0.00126 -0.00159 -0.00152 0.00000 -0.00068 -0.00066 0.00155 -0.00139 0.00002 -0.00092 -0.00062 -0.00063 -0.00091 -0.00070 -0.00072 -0.00063 -0.00058 -0.00058 -0.00076 0.00386 -0.00186 0.00136 0.00050 -0.00046 0.00052 -0.00006 -0.00169 0.00099 0.00070 -0.00247 -0.00097 0.00344 -0.00069 -0.00083 0.00152 -0.00095 0.00124 -0.00029 -0.00006 -0.00002 0.00081 -0.00008 -0.00038 -0.00034 -0.00047 -0.00050 0.00191 0.00012 -0.00052 -0.00061 -0.00006 -0.00010 0.00138 -0.00024 -0.00053 -0.00054 0.00018 0.00019 0.00009 0.00005 0.00024 0.00020 0.00009 -0.00005 -0.00006 -0.00020 -0.00037 -0.00052 -0.00041 -0.00022 -0.00037 -0.00026 -0.00008 -0.00010 -0.00005 -0.00006 -0.00045 -0.00096 -0.00077 -0.00049 -0.00100 -0.00081 -0.00013 0.00001 -0.00003 0.00011 -0.00001 0.00003 -0.00011 -0.00007 0.00056 0.00015 0.00034 0.00066 0.00025 0.00044 0.00005 0.00000 0.00006 0.00002 3.47907 2.66424 1.86834 2.70078 2.67344 2.86956 2.69032 2.87854 2.67485 2.66507 2.86271 2.66646 2.06723 2.08897 2.08901 2.07858 2.08866 2.08864 2.09109 2.08881 2.08885 2.08323 1.93978 2.06492 2.12325 2.09502 2.06173 2.10268 2.11877 2.03299 2.14085 2.10935 2.06147 2.05410 2.16761 2.15549 2.00249 2.12521 2.11392 2.10307 2.06619 1.93223 1.93238 1.96254 1.85605 1.88848 1.88822 1.94704 1.94666 1.97966 1.87911 1.85238 1.85235 1.94107 1.94156 1.93236 1.86023 1.89315 1.89303 0.00096 -3.14058 0.00041 -3.14104 -3.14132 0.00042 3.14132 0.00001 -0.00014 -3.14145 2.11366 -2.11553 -0.00105 -1.02807 1.02593 3.14041 3.14115 -0.00050 -0.00059 3.14095 -1.05376 1.04835 3.13873 2.08798 -2.09310 -0.00272 3.14153 -0.00034 -0.00056 3.14076 0.00025 -3.14153 -3.14086 0.00055 -1.03464 1.03609 -3.14078 2.10643 -2.10602 0.00030 -3.14147 0.00030 0.00017 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000768 0.000216 0.005960 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.678821e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 3 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 11 6 7 22 4 6 9 7 10 6 8 11 8 12 13 14 15 16 17 18 19 20 21 1.839 1.4098 0.9878 1.4285 1.4156 1.5193 1.4237 1.5236 1.4158 1.4095 1.5156 1.411 1.0944 1.1058 1.1058 1.1004 1.1056 1.1056 1.1069 1.1057 1.1057 1.1028 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 7 4 4 6 3 3 7 6 6 8 1 1 3 2 2 4 5 5 7 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 6 9 9 7 10 10 8 11 11 3 5 5 4 8 8 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 110.92 118.4175 121.5752 120.0073 118.1545 120.4451 121.4003 116.5785 122.605 120.8165 118.2551 117.747 123.9979 123.5398 114.782 121.6783 121.1733 120.4262 118.4005 110.7119 110.7188 112.399 106.3483 108.2235 108.2067 111.584 111.5642 113.3165 107.6583 106.1638 106.1669 111.2189 111.2486 110.6374 106.5969 108.4998 108.4937 -DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 22 22 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 4 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 4 8 7 10 7 10 1 5 1 5 13 14 15 13 14 15 2 8 2 8 16 17 18 16 17 18 1 3 1 3 7 12 7 12 19 20 21 19 20 21 5 12 5 0.0452 -179.9528 0.018 -179.9717 -179.9982 0.0121 179.9795 0.0032 -0.0046 -179.9809 121.1249 -121.1813 -0.0366 -58.8915 58.8023 179.947 179.9792 -0.0229 -0.0311 179.9667 -60.3506 60.121 179.8801 119.6601 -119.8684 -0.1093 180.0039 -0.0197 -0.0303 179.9461 0.0148 -179.998 -179.9517 0.0355 -59.3127 59.3553 -179.9726 120.6518 -120.6803 -0.0082 -179.9959 0.0167 0.0061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74380 1.22406 0.97428 1.00967 1.08554 0.92020 1.78827 1.79908 1.80198 0.22790 0.22700 0.22773 0.74569 0.88363 0.90998 0.63092 0.83197 0.96706 1.13227 0.85947 0.94656 0.89187 0.98595 1.17098 1.31255 0.19025 0.39677 0.52436 1.17433 0.81388 0.75389 0.34145 0.91231 0.90972 0.78363 -0.27817 -0.10815 0.19194 1.17425 0.81397 0.74302 0.38872 0.90179 0.89736 0.83408 -0.06344 -0.05110 0.24840 1.17435 0.81394 0.75846 0.31065 0.92517 0.90584 0.77203 -0.13148 -0.37597 0.19289 1.17428 0.81378 0.73331 0.75009 0.81489 0.91698 0.88949 0.05787 0.19097 0.28102 1.17440 0.81386 0.77396 0.30893 0.82195 0.91489 0.81909 0.03280 0.00310 0.20270 1.17428 0.81404 0.74623 0.55123 0.90450 0.94071 0.80968 0.19915 0.23452 0.25626 1.17414 0.81429 0.72025 0.72935 0.94405 0.87974 0.93102 0.26745 0.14688 0.24239 1.17415 0.81427 0.72191 0.72628 0.88860 0.91952 0.93792 0.16082 0.21701 0.24247 1.17415 0.81430 0.72249 0.72023 0.89797 0.92303 0.93082 0.17165 0.24254 0.23203 0.51415 0.21911 0.50739 0.24018 0.50738 0.24019 0.51686 0.24482 0.50945 0.23847 0.50945 0.23848 0.52100 0.30014 0.50774 0.24972 0.50774 0.24974 0.51432 0.25624 0.48074 0.18849 1.9669 1.3716 0.0559 2.3985 -66.1914 -71.2226 -74.6456 7.4433 0.2778 0.2174 4.4951 -0.5360 -3.9591 7.4433 0.2778 0.2174 83.2759 -22.6098 -1.8288 5.4873 -11.1067 0.3981 14.3436 -6.4170 -0.8043 -0.0842 -1500.6614 -1047.2719 -98.5315 34.3845 -13.8468 64.9623 -2.1689 -16.9465 -3.0756 -464.9219 -285.0703 -196.1456 -1.2470 -5.9211 12.0540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018227 0.000000 2.801824 3.768541 0.000000 4.131527 2.496402 1.428524 0.000000 2.794743 3.693357 2.499937 2.888243 0.000000 1.838950 4.179901 1.415565 2.443190 1.415816 0.000000 4.612904 1.409758 2.446776 1.423656 2.456934 2.773954 0.000000 4.094602 2.376133 2.839311 2.475405 1.409476 2.403513 1.411022 0.000000 3.061092 5.067245 1.519310 2.573299 3.873091 2.542298 3.858256 4.357867 0.000000 5.360347 2.999022 2.562781 1.523619 4.411839 3.848013 2.570698 3.874144 2.996160 0.000000 3.108501 4.916379 3.892163 4.403847 1.515613 2.571800 3.846997 2.544099 5.109369 5.927428 0.000000 4.972597 2.542356 3.933202 3.450424 2.178706 3.410135 2.158176 1.094418 5.452056 4.728504 2.763433 0.000000 2.932071 5.732515 2.172402 3.304434 4.201850 2.849195 4.494906 4.848027 1.105760 3.762249 5.282821 5.923749 0.000000 2.930760 5.733108 2.172508 3.304849 4.201376 2.848721 4.495253 4.847986 1.105786 3.762765 5.281720 5.923663 1.770256 0.000000 4.161063 5.108455 2.189377 2.694035 4.686030 3.469344 4.109349 4.907221 1.100418 2.505112 6.031558 5.978135 1.787365 1.787195 0.000000 5.556445 3.756108 2.892362 2.187062 4.929280 4.219945 3.303050 4.524007 2.971494 1.105637 6.420362 5.405428 3.471843 3.901358 2.312396 0.000000 5.553952 3.758455 2.890535 2.186817 4.928508 4.218357 3.304029 4.524341 2.968317 1.105642 6.419182 5.406175 3.897605 3.469602 2.308292 1.785079 0.000000 6.293675 2.571866 3.502301 2.209454 4.951311 4.652230 2.710775 4.119620 4.096141 1.106894 6.440448 4.776063 4.839898 4.839704 3.591624 1.768907 1.768947 0.000000 3.007690 5.604369 4.246729 4.914268 2.175449 2.899220 4.496846 3.279935 5.307542 6.412828 1.105659 3.536954 5.539650 5.247357 6.280263 6.971013 6.738634 6.991446 0.000000 3.008139 5.605190 4.247886 4.915561 2.175840 2.899966 4.497789 3.280442 5.308845 6.414460 1.105683 3.537145 5.249847 5.539415 6.281958 6.741684 6.970955 6.993590 1.772964 0.000000 4.207568 4.848757 4.665755 4.899783 2.165975 3.473237 4.041694 2.632415 6.003712 6.395147 1.102801 2.388322 6.234258 6.233206 6.850043 6.953191 6.952431 6.742899 1.792328 1.792278 0.000000 6.496186 0.987791 3.973396 2.562684 4.435081 4.674635 1.989372 3.224508 5.066269 2.515408 5.760942 3.516980 5.773770 5.774329 4.893226 3.250850 3.253437 1.797033 6.414794 6.416007 5.780935 0.000000 1.3621092 0.7659626 0.4948462 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 21173 LenC2= 4057 LenP2D= 13906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.23D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.929957196945 -884.006830757983 -0.076873561038 -884.178014075644 -0.171183317662 -884.173902615653 0.004111459992 -884.187417160686 -0.013514545033 -884.188624371724 -0.001207211038 -884.188641309362 -0.000016937639 -884.188647712294 -0.000006402931 -884.188690574400 -0.000042862107 -884.188690738748 -0.000000164348 -884.188690759975 -0.000000021226 -884.188690883611 -0.000000123636 -884.188690889493 -0.000000005882 -884.188690889807 -0.000000000314 -884.188690889810 -0.000000000003 -884.188690889821 -0.000000000011 -884.188690890 16 8.813609961746e+02 -3.469438342296e+03 1.009650167896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.73822541e-01 5.39609892e-01 2.20011068e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.044384923 0.024708813 -0.000842734 0.030820135 -0.009952663 0.000629823 -0.002722477 -0.001035060 -0.000085997 -0.003195287 -0.008542264 -0.000117355 -0.000539822 -0.004115836 -0.000051703 0.032550861 -0.017174571 0.000634482 -0.006388791 0.001320303 -0.000165018 -0.001360006 0.003932262 -0.000008082 0.001313690 0.014097656 0.000142670 0.005742315 0.007978642 0.000186347 -0.012177067 -0.007967029 -0.000326656 0.000218605 -0.003333649 -0.000013343 -0.001997429 0.001300335 -0.001351615 -0.002049315 0.001294406 0.001282878 0.004310885 -0.000115828 0.000106993 0.002489605 0.002050930 -0.002270536 0.002355160 0.002028571 0.002409246 0.004236790 0.003107451 0.000117697 -0.002563685 0.000781485 0.001580896 -0.002504500 0.000795845 -0.001690428 0.003335880 -0.003041920 0.000056417 -0.007490624 -0.008117878 -0.000223983 0.044384923 0.009477796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.198423685484 -884.198528012480 -0.000104326996 -884.198511828168 0.000016184312 -884.198540882882 -0.000029054714 -884.198541667625 -0.000000784743 -884.198573781101 -0.000032113476 -884.198574016436 -0.000000235335 -884.198573912753 0.000000103683 -884.198574058250 -0.000000145497 -884.198574061265 -0.000000003015 -884.198574061409 -0.000000000144 -884.198574061414 -0.000000000005 -884.198574061418 -0.000000000004 -884.198574061 13 8.807258986207e+02 -3.441864165676e+03 9.962508735803e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.695313 -18.791813 -9.967033 -9.951109 -9.927324 -9.924185 -9.923763 -9.914377 -9.901839 -9.895548 -9.891557 -9.174394 -6.999766 -6.986708 -6.986234 -0.970036 -0.806306 -0.755550 -0.726691 -0.680375 -0.665380 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2.613592 2.558376 2.653791 2.389095 2.539934 2.979813 3.152325 2.934343 3.142729 2.886844 3.032624 2.913596 2.501643 2.710062 2.542192 2.805959 2.883559 2.699460 2.575255 2.880598 2.857809 2.896239 3.004763 3.304294 2.683872 2.661586 2.972169 5.073015 16.519555 16.579999 16.510225 34.880368 57.410432 57.411638 57.411868 57.401202 57.391630 57.391316 57.394040 57.393392 57.387165 105.845825 561.967499 8.807258986207D+02 PT431.300S 2018-01-29T12:15:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O C C C C C C C C C H H H H H H H H H H H 0.001244 -0.411017 0.505175 0.112948 0.654110 -0.622679 0.134316 -0.630606 -0.849536 -0.802951 -0.829217 0.266746 0.252436 0.252432 0.238320 0.252082 0.252073 0.178860 0.242537 0.242520 0.229434 0.330772 0.00000 -9.92419 -9.92376 -9.91438 -9.90184 -9.89555 -9.89156 -9.17439 -6.99977 -6.98671 -6.98623 -0.97004 -0.80631 -0.75555 -0.72669 -0.68038 -0.66538 -0.62595 -0.60007 -0.54106 -0.52803 -0.48203 -0.44663 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97458 1.01013 1.08609 0.92726 1.78723 1.79832 1.80213 0.22856 0.22749 0.22804 0.72505 0.86846 0.90802 0.67627 0.86152 0.98620 1.13231 0.85944 0.94860 0.89895 0.97904 1.15840 1.31683 0.19869 0.39696 0.53111 1.17439 0.81392 0.75311 0.38590 0.89914 0.90287 0.77791 -0.27570 -0.10070 0.20087 1.17432 0.81401 0.74210 0.42278 0.88851 0.88832 0.82443 -0.07014 -0.07828 0.25130 1.17440 0.81398 0.75790 0.34782 0.91657 0.89707 0.76782 -0.12460 -0.35730 0.19781 1.17444 0.81378 0.73207 0.79093 0.77471 0.89381 0.87516 0.05720 0.14575 0.27368 1.17445 0.81390 0.77071 0.34061 0.81435 0.89962 0.81576 0.04138 0.01682 0.20763 1.17431 0.81405 0.74691 0.55831 0.89751 0.93763 0.80413 0.17869 0.22926 0.25914 1.17417 0.81430 0.72031 0.73669 0.94284 0.86289 0.93093 0.25828 0.14789 0.24364 1.17419 0.81429 0.72067 0.73856 0.88030 0.91379 0.93310 0.17250 0.22615 0.23730 1.17419 0.81432 0.72305 0.72410 0.88872 0.91316 0.93148 0.17219 0.23088 0.23430 0.51126 0.22957 0.50586 0.24197 0.50585 0.24201 0.51489 0.24814 0.50743 0.24239 0.50744 0.24246 0.51632 0.29403 0.50604 0.25049 0.50603 0.25049 0.51211 0.26270 0.48629 0.17626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O C C C C C C C C C H H H H H H H H H H H -0.063222 -0.420319 0.468293 0.142656 0.608530 -0.531533 0.104765 -0.599942 -0.831945 -0.810849 -0.806382 0.259169 0.252167 0.252134 0.236973 0.250178 0.250104 0.189649 0.243464 0.243478 0.225186 0.337446 0.00000 8.95167932e-01 4.64674852e-01 2.56209062e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2753 1.1811 0.0651 2.5644 -66.5108 -71.2406 -75.0847 8.2298 0.2933 0.2328 4.4346 -0.2953 -4.1393 8.2298 0.2933 0.2328 91.5808 -23.4516 -1.6823 6.9680 -13.7372 0.5438 15.7676 -7.0854 -0.7277 -0.1344 -1558.3814 -1092.6251 -99.4942 44.7104 -14.1294 74.6127 -2.1916 -17.6533 -3.1067 -483.0277 -297.2529 -203.8610 -1.2549 -6.0887 15.0319 0 -884.1985741 7.37E-9 4.127E-4 3.2970104,-0.2195398,-3.0774705,6.1186338,0.2180765,0.1731168 C01 [X(C9H11Cl1O1)] 0.8951679 0.4646749 0.0256209 @ -0.000339253 0.000328319 -0.000003562 -0.000791309 0.000145454 -0.000025559 -0.001027807 0.001065416 -0.000004177 0.000686396 -0.000010826 0.000012182 -0.001400914 0.000297288 -0.000028977 0.001380069 -0.000643966 0.000040074 -0.000315566 -0.000086963 -0.000021252 0.000557031 -0.000902735 0.000003918 0.000041118 -0.000522516 -0.000000789 -0.000031413 -0.000290145 -0.000004927 0.000569685 0.000167015 0.000016029 0.000109127 0.000339885 0.000004441 0.000122243 -0.000002337 0.000150022 0.000125174 -0.000000890 -0.000146978 -0.000337039 0.000013704 -0.000007145 -0.000004695 -0.000159393 0.000155046 0.000003411 -0.000157221 -0.000168800 -0.000055175 0.000283422 0.000009304 0.000056902 -0.000096441 -0.000138765 0.000054252 -0.000101358 0.000139161 -0.000241795 0.000199372 -0.000001038 0.000839556 0.000134917 0.000021791 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246772 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7929.inp" -scrdir="/scratch/" chk=000246772-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001360 0.000409 0.007788 0.002161 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.075837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.6887944840 140 320 140 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018227 0.000000 2.801824 3.768541 0.000000 4.131527 2.496403 1.428523 0.000000 2.794743 3.693358 2.499937 2.888244 0.000000 1.838951 4.179901 1.415565 2.443190 1.415816 0.000000 4.612905 1.409757 2.446776 1.423657 2.456935 2.773955 0.000000 4.094602 2.376133 2.839311 2.475406 1.409477 2.403513 1.411023 0.000000 3.061093 5.067245 1.519310 2.573298 3.873091 2.542298 3.858256 4.357867 0.000000 5.360348 2.999022 2.562781 1.523620 4.411840 3.848014 2.570698 3.874145 2.996160 0.000000 3.108500 4.916379 3.892163 4.403847 1.515613 2.571800 3.846997 2.544099 5.109369 5.927428 0.000000 4.972597 2.542355 3.933202 3.450424 2.178707 3.410134 2.158176 1.094418 5.452055 4.728504 2.763434 0.000000 2.932072 5.732515 2.172403 3.304433 4.201851 2.849196 4.494906 4.848028 1.105760 3.762249 5.282821 5.923749 0.000000 2.930761 5.733108 2.172508 3.304849 4.201377 2.848721 4.495253 4.847986 1.105786 3.762765 5.281720 5.923662 1.770257 0.000000 4.161063 5.108455 2.189377 2.694035 4.686030 3.469345 4.109349 4.907221 1.100418 2.505113 6.031558 5.978134 1.787365 1.787195 0.000000 5.556446 3.756108 2.892363 2.187062 4.929281 4.219945 3.303050 4.524008 2.971494 1.105637 6.420363 5.405428 3.471844 3.901358 2.312396 0.000000 5.553952 3.758456 2.890535 2.186818 4.928508 4.218357 3.304029 4.524342 2.968317 1.105642 6.419182 5.406174 3.897605 3.469602 2.308292 1.785079 0.000000 6.293675 2.571866 3.502301 2.209454 4.951311 4.652230 2.710775 4.119620 4.096140 1.106893 6.440448 4.776062 4.839898 4.839704 3.591624 1.768906 1.768948 0.000000 3.007690 5.604369 4.246728 4.914268 2.175449 2.899220 4.496847 3.279935 5.307542 6.412828 1.105658 3.536954 5.539650 5.247357 6.280263 6.971013 6.738634 6.991446 0.000000 3.008138 5.605190 4.247886 4.915560 2.175840 2.899966 4.497789 3.280442 5.308845 6.414460 1.105683 3.537145 5.249847 5.539415 6.281957 6.741684 6.970955 6.993590 1.772964 0.000000 4.207567 4.848757 4.665755 4.899783 2.165975 3.473237 4.041694 2.632415 6.003712 6.395148 1.102802 2.388323 6.234258 6.233206 6.850044 6.953191 6.952431 6.742899 1.792327 1.792279 0.000000 6.496186 0.987791 3.973396 2.562684 4.435082 4.674635 1.989372 3.224508 5.066268 2.515407 5.760942 3.516980 5.773770 5.774328 4.893226 3.250849 3.253437 1.797033 6.414794 6.416007 5.780935 0.000000 C9H11ClO 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 0 159.5487 AuxInfo=1/0/N:11,10,9,8,5,4,3,7,6,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4;s5s7;s3;s4;s5;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3621092 0.7659625 0.4948462 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= 21173 LenC2= 4057 LenP2D= 13906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.23D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.959885001539 -884.026181164637 -0.066296163098 -884.187797818073 -0.161616653436 -884.184621044796 0.003176773277 -884.196958093083 -0.012337048287 -884.198551618600 -0.001593525517 -884.198578290409 -0.000026671810 -884.198588150105 -0.000009859696 -884.198597546077 -0.000009395972 -884.198597566514 -0.000000020437 -884.198597689631 -0.000000123117 -884.198597873593 -0.000000183962 -884.198597879950 -0.000000006358 -884.198597880516 -0.000000000566 -884.198597880529 -0.000000000013 -884.198597880536 -0.000000000006 -884.198597881 16 8.807258478717e+02 -3.441863984440e+03 9.962507442040e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.71D+02 8.78D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 6.02D+01 1.34D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.44D-01 9.14D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 1.73D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 1.43D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.62D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 1.03D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.296 0.970 125.659 0.001 -0.001 58.209 273.016 -13.982 230.260 0.001 -0.009 90.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT731.100S 2018-01-29T12:18:37.000+01:00 -100.69531 -18.79181 -9.96704 -9.95111 -9.92733 -9.92419 -9.92378 -9.91438 -9.90184 -9.89555 -9.89155 -9.17439 -6.99976 -6.98670 -6.98623 -0.97003 -0.80630 -0.75555 -0.72669 -0.68038 -0.66538 -0.62596 -0.60007 -0.54107 -0.52804 -0.48203 -0.44663 -0.42005 -0.39971 -0.38068 -0.37482 -0.37195 -0.36567 -0.36517 -0.35543 -0.34363 -0.34008 -0.32266 -0.31711 -0.30176 -0.30049 -0.26093 -0.25974 -0.21487 -0.18973 -0.03766 -0.02656 -0.00902 0.02198 0.08962 0.09246 0.10407 0.11143 0.11545 0.12438 0.14278 0.15171 0.15242 0.16639 0.17239 0.18036 0.18316 0.19384 0.21002 0.23147 0.23734 0.24193 0.25305 0.26356 0.27024 0.28352 0.29177 0.30486 0.30925 0.34250 0.35868 0.37108 0.37217 0.37695 0.38229 0.39878 0.41956 0.42567 0.42969 0.43694 0.45371 0.45599 0.46223 0.46785 0.53711 0.55808 0.56340 0.58773 0.61243 0.65372 0.70336 0.71270 0.71859 0.72504 0.73775 0.77033 0.81311 0.87194 0.89038 0.91417 0.92257 0.94743 0.95323 0.98082 1.02127 1.02478 1.07564 1.08030 1.09545 1.11125 1.11918 1.14184 1.15450 1.17701 1.19375 1.27296 1.31938 1.34530 1.35928 1.71954 5.89039 5.92541 5.96867 8.85401 22.28298 22.54969 22.57886 22.61383 22.63451 22.63817 22.68265 22.70117 22.81503 41.51970 217.76019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O C C C C C C C C C H H H H H H H H H H H -0.063317 -0.420336 0.468063 0.142427 0.608492 -0.531236 0.104867 -0.599897 -0.831892 -0.810870 -0.806364 0.259189 0.252163 0.252126 0.236986 0.250229 0.250154 0.189668 0.243453 0.243465 0.225184 0.337443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.063317 -0.082893 0.468063 0.142427 0.608492 -0.531236 0.104867 -0.340707 -0.090616 -0.120819 -0.094262 0.00000 -8.10552760e-01 -6.00672194e-01 1.17029817e-03 1.45296489e+02 9.69930725e-01 1.25659491e+02 1.14256262e-03 -1.46129191e-03 5.82090357e+01 -7.7874 -5.0774 -0.0022 -0.0012 -0.0007 9.3532 34.7439 89.7970 111.5597 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 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 33.6255 89.7703 111.5243 142.2175 151.2778 196.3879 231.8441 267.2985 278.6670 309.8819 329.2066 365.5588 369.4052 370.7612 449.1315 534.6122 550.8313 562.2104 604.0334 607.5245 729.9739 760.9926 875.5370 912.4207 986.5444 1004.8240 1021.3264 1038.4527 1047.1678 1048.2163 1073.2150 1135.2452 1157.8268 1238.5183 1331.5535 1362.7723 1397.2760 1398.6210 1402.3120 1415.9871 1449.4956 1456.8260 1461.4245 1472.0278 1478.4737 1483.5133 1499.3423 1578.4092 1625.7106 2973.0207 2982.4135 2988.5703 3049.1828 3060.1677 3061.6073 3062.1137 3093.4868 3115.3627 3158.4713 3592.3588 1.0982 3.8190 1.7905 1.1970 1.3435 2.3571 6.9214 2.1302 3.1516 1.7244 4.0018 3.1837 3.9201 4.3814 4.9883 3.1997 3.4215 4.3550 5.5239 5.1667 3.2989 3.8245 1.4584 2.2786 4.3763 1.3738 1.4025 1.7793 1.5857 1.5204 2.3837 1.6289 2.4763 1.6565 7.2210 5.5915 1.7761 1.2317 1.4061 1.4706 2.1580 1.0440 1.0455 1.2382 1.3069 1.0436 1.2200 5.5010 7.1338 1.0372 1.0366 1.0390 1.0956 1.0970 1.0992 1.0973 1.0999 1.0963 1.0922 1.0650 0.0007 0.0181 0.0131 0.0143 0.0181 0.0536 0.2192 0.0897 0.1442 0.0976 0.2555 0.2507 0.3152 0.3549 0.5929 0.5388 0.6116 0.8110 1.1875 1.1235 1.0357 1.3049 0.6587 1.1177 2.5095 0.8172 0.8620 1.1305 1.0245 0.9843 1.6176 1.2369 1.9559 1.4971 7.5433 6.1182 2.0430 1.4196 1.6291 1.7372 2.6713 1.3054 1.3156 1.5808 1.6831 1.3532 1.6159 8.0748 11.1086 5.4015 5.4327 5.4674 6.0018 6.0529 6.0704 6.0620 6.2015 6.2687 6.4194 8.0976 0.0585 0.1060 1.5395 3.8568 1.8943 1.5148 1.0475 16.5340 6.3358 98.9890 2.8977 14.3612 0.0334 1.8724 3.4709 1.6890 11.1056 5.9899 12.4219 0.0196 0.0020 24.9847 19.5762 1.8294 3.7197 38.1881 7.1018 0.2083 3.1183 8.4268 72.8750 56.1290 121.8435 40.2162 13.1957 16.9696 32.6750 14.6208 3.0497 7.0760 6.0627 25.4126 14.0666 33.7869 12.3080 0.0107 60.6095 35.1808 8.8893 42.9614 23.1507 16.6496 36.4044 17.1668 8.1044 16.9619 18.6791 19.6018 4.2964 24.3235 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.02 0.36 0.10 0.19 -0.36 -0.09 0.19 0.00 0.00 -0.47 -0.22 0.20 -0.09 0.22 -0.20 -0.09 0.00 0.00 0.46 -0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 -0.02 0.27 0.06 0.08 -0.26 -0.06 0.08 0.00 0.00 -0.39 0.10 -0.01 -0.13 -0.10 0.01 -0.13 0.00 0.00 -0.28 0.04 0.09 -0.25 -0.04 -0.08 -0.25 0.00 0.00 -0.31 0.00 0.00 0.37 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.08 -0.37 0.03 -0.44 0.36 -0.03 -0.44 0.00 0.00 0.16 -0.17 0.10 0.04 0.17 -0.10 0.04 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