Gaussian 09 GINC-KIMIK2079 CBGUSER 000193872 EM64L-G09RevD.01 21-Oct-2017 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 146.07979999999998 0 1 AuxInfo=1/0/N:9,7,6,10,5,11,8,4,2,3,1/CRV:6.3,7.3,10.1,11.1/rA:24O1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s4;s2s3s10;s5;s6;s6;s7;s7;s7;s9;s9;s9;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5007.inp" -scrdir="/scratch/" chk=000193872.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 11 24 11 8 10 21 6 7 8 12 9 13 14 15 16 17 18 19 20 11 22 23 1.2164 1.3799 0.9961 1.2054 1.4167 1.4692 1.0197 1.5419 1.5285 1.53 1.1182 1.5244 1.1101 1.1088 1.0969 1.0951 1.1008 1.0972 1.1 1.0952 1.5137 1.1296 1.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 11 8 8 10 6 6 6 7 7 8 5 5 5 9 9 13 5 5 5 15 15 16 1 1 4 6 6 6 18 18 19 4 4 4 11 11 22 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 10 21 21 7 8 12 8 12 12 9 13 14 13 14 14 15 16 17 16 17 17 4 5 5 18 19 20 19 20 20 11 22 23 22 23 23 3 10 10 112.2718 118.742 120.0341 114.7951 111.5051 108.4653 109.078 108.5953 108.5632 110.6401 112.7629 109.6413 108.8869 110.1034 109.693 105.4892 111.5073 111.6202 111.2666 107.6922 106.7239 107.7979 119.8391 125.3786 114.7049 110.8092 112.1681 112.0903 106.7122 107.1016 107.6659 114.3864 109.6034 109.5879 108.2663 108.5556 106.1061 119.7212 111.7486 128.5118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 24 24 10 10 21 21 8 8 8 21 21 21 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 7 7 12 12 5 5 5 13 13 13 14 14 14 4 4 22 22 23 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 10 1 5 1 5 11 22 23 11 22 23 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1.6015 -179.8276 12.1154 -170.9157 162.5235 -20.5076 100.246 -21.5414 -137.6013 -51.6596 -173.4469 70.4932 170.5915 -66.3477 48.6001 -69.8761 53.1847 168.1325 50.7022 173.7629 -71.2892 -176.6873 -56.1867 64.2826 63.8574 -175.642 -55.1727 -56.4945 64.006 -175.5247 -82.7618 100.4632 38.5782 -138.1968 157.6336 -19.1414 -178.0128 62.8413 -58.4249 59.1843 -59.9616 178.7722 -56.4771 -175.623 63.1108 8.8083 -172.7779 131.3254 -50.2608 -113.9061 64.5077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 21591 LenC2= 4069 LenP2D= 14189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.71D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00169 0.00201 0.00307 0.00395 0.00419 0.00770 0.01788 0.01965 0.03476 0.03585 0.04151 0.04220 0.04648 0.04794 0.05343 0.05484 0.05523 0.05536 0.05596 0.05684 0.06335 0.08529 0.10619 0.12325 0.12558 0.15331 0.15510 0.15787 0.15940 0.16001 0.16037 0.16066 0.16113 0.16522 0.17481 0.21941 0.22108 0.23330 0.24943 0.25681 0.27308 0.28131 0.28952 0.29452 0.29890 0.30410 0.31458 0.31678 0.32223 0.32570 0.32776 0.33625 0.33774 0.33994 0.34083 0.34201 0.34816 0.35882 0.37184 0.43177 0.44635 0.48266 0.48896 0.80989 0.99776 RFO step: Lambda=-6.21698284D-09. 1 2 0.00073459 0.00000031 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.40271 2.65734 1.87955 2.35499 2.61498 2.76340 1.93029 2.93691 2.92870 2.90536 2.09879 2.91603 2.09156 2.09381 2.08871 2.08848 2.08647 2.08827 2.08914 2.09194 2.86560 2.09369 2.09403 1.91561 2.10114 2.12256 2.05945 1.93920 1.91371 1.89385 1.90355 1.90423 1.90908 1.98496 1.88224 1.88840 1.91823 1.91612 1.87006 1.94955 1.92604 1.91644 1.88882 1.88562 1.89605 2.11390 2.14035 2.02891 1.93602 1.94085 1.94316 1.87677 1.87998 1.88432 1.98154 1.93570 1.93640 1.88699 1.88559 1.83047 2.13686 1.95805 2.18828 0.00142 -3.14101 -0.00505 3.12934 3.12750 -0.02130 3.12335 0.99462 -1.03239 -0.00951 -2.13825 2.11793 3.03995 -1.11120 0.90614 -1.13771 0.99433 3.01166 0.94648 3.07852 -1.18733 -3.09712 -0.99509 1.09452 1.07455 -3.10660 -1.01699 -1.00983 1.09220 -3.10138 -1.04545 2.10347 1.08155 -2.05271 -3.12026 0.02865 -3.12725 1.06817 -1.03392 1.04391 -1.04385 3.13724 -1.00882 -3.09658 1.08451 0.00351 -3.13895 2.15910 -0.98336 -2.15195 0.98877 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00007 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00011 -0.00008 0.00002 -0.00009 -0.00003 0.00004 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00013 -0.00004 -0.00011 0.00009 -0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00011 0.00005 0.00022 0.00017 0.00035 0.00116 0.00124 0.00122 0.00104 0.00112 0.00110 0.00024 0.00021 0.00026 0.00025 0.00022 0.00027 0.00022 0.00019 0.00024 0.00027 0.00026 0.00026 0.00034 0.00033 0.00033 0.00026 0.00025 0.00025 -0.00029 -0.00047 -0.00029 -0.00047 -0.00022 -0.00040 0.00007 0.00011 0.00010 0.00009 0.00014 0.00013 0.00006 0.00010 0.00009 -0.00070 -0.00055 -0.00064 -0.00049 -0.00069 -0.00053 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00004 0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00005 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00003 0.00005 -0.00010 -0.00003 0.00004 0.00011 0.00031 0.00034 0.00034 0.00017 0.00020 0.00020 -0.00009 -0.00007 -0.00008 -0.00005 -0.00003 -0.00004 -0.00010 -0.00008 -0.00010 0.00021 0.00020 0.00020 0.00021 0.00021 0.00021 0.00018 0.00018 0.00018 -0.00078 -0.00085 -0.00076 -0.00083 -0.00071 -0.00077 0.00017 0.00016 0.00016 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00002 0.00004 -0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00007 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00013 -0.00010 0.00003 -0.00012 -0.00007 0.00008 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00004 0.00007 0.00001 -0.00010 0.00009 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00015 -0.00005 0.00019 0.00021 0.00046 0.00147 0.00158 0.00156 0.00121 0.00132 0.00130 0.00015 0.00015 0.00018 0.00020 0.00019 0.00023 0.00011 0.00011 0.00014 0.00048 0.00047 0.00046 0.00055 0.00054 0.00053 0.00045 0.00043 0.00043 -0.00107 -0.00132 -0.00105 -0.00130 -0.00092 -0.00117 0.00024 0.00028 0.00027 0.00025 0.00028 0.00027 0.00022 0.00026 0.00025 -0.00068 -0.00051 -0.00069 -0.00052 -0.00072 -0.00056 2.40273 2.65736 1.87954 2.35497 2.61494 2.76344 1.93030 2.93698 2.92866 2.90536 2.09877 2.91605 2.09155 2.09380 2.08871 2.08849 2.08647 2.08828 2.08915 2.09193 2.86558 2.09369 2.09401 1.91564 2.10112 2.12269 2.05934 1.93923 1.91360 1.89378 1.90363 1.90429 1.90910 1.98495 1.88224 1.88840 1.91823 1.91610 1.87009 1.94954 1.92608 1.91646 1.88879 1.88564 1.89602 2.11389 2.14034 2.02893 1.93602 1.94086 1.94315 1.87673 1.88000 1.88432 1.98150 1.93577 1.93641 1.88689 1.88568 1.83044 2.13691 1.95801 2.18826 0.00141 -3.14086 -0.00510 3.12953 3.12771 -0.02084 3.12482 0.99620 -1.03083 -0.00830 -2.13693 2.11923 3.04010 -1.11105 0.90632 -1.13751 0.99452 3.01189 0.94659 3.07862 -1.18719 -3.09664 -0.99463 1.09498 1.07511 -3.10606 -1.01646 -1.00938 1.09263 -3.10095 -1.04652 2.10215 1.08050 -2.05402 -3.12119 0.02748 -3.12701 1.06845 -1.03365 1.04415 -1.04357 3.13751 -1.00860 -3.09632 1.08476 0.00283 -3.13946 2.15841 -0.98389 -2.15267 0.98822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002814 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.907577e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 11 24 11 8 10 21 6 7 8 12 9 13 14 15 16 17 18 19 20 11 22 23 1.2715 1.4062 0.9946 1.2462 1.3838 1.4623 1.0215 1.5541 1.5498 1.5374 1.1106 1.5431 1.1068 1.108 1.1053 1.1052 1.1041 1.1051 1.1055 1.107 1.5164 1.1079 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 11 8 8 10 6 6 6 7 7 8 5 5 5 9 9 13 5 5 5 15 15 16 1 1 4 6 6 6 18 18 19 4 4 4 11 11 22 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 10 21 21 7 8 12 8 12 12 9 13 14 13 14 14 15 16 17 16 17 17 4 5 5 18 19 20 19 20 20 11 22 23 22 23 23 3 10 10 109.7565 120.3867 121.6138 117.9976 111.1077 109.6477 108.5097 109.0654 109.1043 109.3824 113.7299 107.8444 108.1972 109.9063 109.7855 107.1466 111.7011 110.3539 109.8041 108.2215 108.0382 108.6359 121.1176 122.6332 116.2479 110.9256 111.2025 111.3346 107.531 107.7148 107.9634 113.5341 110.9074 110.9478 108.1163 108.0366 104.8781 122.4328 112.1881 125.3791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 24 24 10 10 21 21 8 8 8 21 21 21 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 7 7 12 12 5 5 5 13 13 13 14 14 14 4 4 22 22 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 11 11 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 3 10 1 5 1 5 11 22 23 11 22 23 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 2 3 2 3 2 0.0813 -179.9668 -0.2892 179.298 179.1924 -1.2204 178.9549 56.9875 -59.1518 -0.5451 -122.5125 121.3482 174.1763 -63.6668 51.9181 -65.1862 56.9707 172.5556 54.2291 176.386 -68.0291 -177.452 -57.0146 62.7112 61.5674 -177.9952 -58.2694 -57.859 62.5784 -177.6958 -59.8998 120.5199 61.9684 -117.6119 -178.7779 1.6418 -179.1784 61.2019 -59.2393 59.8114 -59.8083 179.7505 -57.8013 -177.421 62.1378 0.2012 -179.8486 123.7071 -56.3426 -123.2978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,7,6,10,5,11,8,4,2,3,1/CRV:6.3,7.3,10.1,11.1/rA:24O1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s4;s2s3s10;s5;s6;s6;s7;s7;s7;s9;s9;s9;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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3.952252 3.102019 0.000000 2.785951 2.426412 2.457806 1.462331 3.851043 4.801825 4.761693 2.469910 4.794304 0.000000 4.286000 1.406203 1.246209 2.491740 4.961503 5.952008 5.914648 3.786430 5.736614 1.516408 0.000000 3.347247 4.341150 6.044811 2.525654 1.110631 2.178258 2.182221 2.174998 2.784732 3.987974 4.802563 0.000000 2.729505 6.433872 7.391038 3.955574 2.166703 1.106805 2.803296 2.711611 2.183849 5.000739 6.314040 3.078630 0.000000 4.027469 6.630714 8.070996 4.467226 2.172218 1.107994 2.713696 3.474087 2.183185 5.794150 6.881385 2.542139 1.782066 0.000000 3.384090 5.501885 6.749890 3.484431 2.211419 3.531713 1.105296 2.792888 4.788825 4.614022 5.634912 2.530012 3.821473 3.736080 0.000000 4.061558 6.578236 8.023398 4.437615 2.194262 2.785578 1.105175 3.482924 4.204257 5.759562 6.835213 2.540247 3.149455 2.476595 1.790817 0.000000 2.772651 6.433221 7.387755 3.957676 2.186425 2.822816 1.104114 2.736562 4.287147 4.997889 6.311792 3.096972 2.614338 3.069213 1.787882 1.794530 0.000000 4.475972 6.587008 7.766729 4.766583 3.549139 2.195536 4.749963 4.091186 1.105065 5.771408 6.722399 3.800512 2.534878 2.520858 5.684191 4.866562 4.959603 0.000000 3.223022 5.023922 6.010407 3.220729 2.875790 2.199384 4.327673 2.792959 1.105525 4.053581 5.002764 3.152468 2.539265 3.109556 5.048273 4.817629 4.560506 1.783072 0.000000 4.367807 5.235729 6.798789 3.802477 2.863256 2.202172 4.259694 3.519305 1.107007 4.973071 5.669969 2.602020 3.112444 2.555770 4.967380 4.400314 4.831913 1.786363 1.789560 0.000000 3.236128 2.164889 3.839829 1.021467 2.648659 3.767423 3.735120 2.107167 3.789165 2.141078 2.593746 2.240735 4.404893 4.524668 3.621142 4.482849 4.404753 4.883588 3.472896 3.586872 0.000000 2.757405 3.169777 2.761218 2.126561 4.217651 4.848760 5.251997 2.773373 4.648234 1.107931 2.138185 4.501784 4.898278 5.919959 5.296083 6.247103 5.341895 5.495769 3.731791 4.976901 2.889757 0.000000 2.789097 3.166497 2.761762 2.127201 4.219890 5.291434 4.804237 2.788328 5.541524 1.108112 2.137278 4.503940 5.344359 6.259284 4.510378 5.870443 4.890810 6.509086 4.852509 5.821223 2.884766 1.756670 0.000000 5.830281 0.994616 2.413539 3.625981 5.764798 6.779965 6.749457 5.004917 6.416874 3.291815 1.977931 5.223783 7.401489 7.536191 6.389703 7.479961 7.401078 7.409191 5.873033 6.003339 3.116667 3.953540 3.950861 0.000000 1.9264558 0.4830341 0.4605607 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= 134 134 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 21591 LenC2= 3998 LenP2D= 13769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.44D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.956460465324 -553.864702208672 0.091758256652 -554.164628237705 -0.299926029033 -554.127755825308 0.036872412398 -554.254032288022 -0.126276462714 -554.292552883210 -0.038520595188 -554.292850830267 -0.000297947058 -554.293129035526 -0.000278205259 -554.293135616426 -0.000006580900 -554.293226058459 -0.000090442034 -554.293226084017 -0.000000025558 -554.293226278054 -0.000000194038 -554.293226312745 -0.000000034691 -554.293226339948 -0.000000027203 -554.293226340733 -0.000000000785 -554.293226340767 -0.000000000035 -554.293226340788 -0.000000000021 -554.293226341 17 5.521686805429e+02 -2.596275629343e+03 8.399442279902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66613986e-01 7.90222223e-01 -1.35178271e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000234863 -0.025185157 0.065879361 0.019356444 0.017065550 -0.013639054 -0.060579506 -0.001165411 0.035520929 -0.003733788 0.000730583 0.010648136 0.001936507 -0.002271161 -0.002230757 0.008513179 0.003204750 0.003029384 0.004064914 -0.006645529 0.003949862 -0.009686935 0.019937513 -0.071361398 -0.004535635 0.008031562 0.004842777 0.000291606 -0.019629879 0.000178217 0.036344918 -0.003625524 -0.021348980 -0.002274052 0.001353057 0.006306522 -0.001009125 -0.001783465 -0.001329975 -0.000253958 -0.001197841 -0.001246629 -0.001648548 -0.004912334 -0.002433790 0.005389352 0.002942595 -0.003247637 -0.001169937 0.001308879 0.002379988 0.002670146 0.005378100 0.001388564 -0.001513260 -0.001171265 0.000095969 0.000882988 -0.000871207 -0.007994774 0.005110036 -0.000874041 -0.003109868 0.002603962 0.009018201 -0.012592883 0.001632050 0.004898997 0.005199321 -0.002156493 -0.004536971 0.001116716 0.071361398 0.016479374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.306727169243 -554.306743024062 -0.000015854819 -554.306743042853 -0.000000018791 -554.306743075865 -0.000000033012 -554.306743136298 -0.000000060433 -554.306743137850 -0.000000001552 -554.306743137878 -0.000000000028 -554.306743137921 -0.000000000043 -554.306743137918 0.000000000004 -554.306743138 9 5.516899416987e+02 -2.547154054657e+03 8.156256193805e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O 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 -18.837100 -18.788841 -18.730298 -14.033637 -10.063545 -9.997058 -9.965895 -9.915401 -9.894291 -9.886775 -9.883225 -1.040883 -0.961690 -0.945196 -0.851663 -0.736119 -0.697863 -0.657555 -0.593284 -0.577828 -0.552701 -0.521801 -0.479579 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|23 H 1S|2S|24 H 1S|2S 1.13251 0.85920 0.97168 0.85853 1.31061 1.03515 1.03324 0.46534 0.37240 0.23683 1.13235 0.85943 0.95191 0.88273 1.16918 1.22929 1.05124 0.40624 0.48313 0.28265 1.13256 0.85913 0.97980 0.85345 1.07970 1.05576 1.23584 0.22259 0.37830 0.41885 1.15916 0.83114 0.82581 0.70463 0.94736 1.15679 1.01137 0.09511 0.45122 0.21521 1.17433 0.81408 0.72516 0.58756 0.86094 0.87605 0.88340 0.08809 0.04333 0.12019 1.17431 0.81427 0.72566 0.62098 0.87590 0.85425 0.92018 0.14758 0.05427 0.17953 1.17425 0.81432 0.72502 0.70419 0.90289 0.86694 0.93356 0.20850 0.14419 0.23534 1.17458 0.81404 0.78996 0.26594 0.88250 0.73521 0.85067 0.03945 0.15573 0.04536 1.17425 0.81437 0.72400 0.69063 0.91374 0.87434 0.91600 0.22696 0.14543 0.21980 1.17423 0.81431 0.73669 0.62809 0.78704 0.97246 0.91483 0.02296 0.20860 0.12937 1.17469 0.81396 0.81156 0.24141 0.90911 0.72590 0.78420 0.09481 0.16568 0.09853 0.51679 0.29288 0.51017 0.25877 0.51404 0.28655 0.51098 0.27333 0.51069 0.27565 0.50728 0.24873 0.51067 0.26933 0.51124 0.25812 0.51084 0.28840 0.48506 0.16627 0.50133 0.21863 0.50149 0.21866 0.46869 0.13740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.275486 -0.448157 -0.215968 -0.397800 -0.173134 -0.366914 -0.709194 0.246565 -0.699517 -0.388569 0.180159 0.190325 0.231055 0.199402 0.215698 0.213661 0.243985 0.220007 0.230646 0.200763 0.348671 0.280043 0.279844 0.393915 0.00000 9.13278214e-02 6.12207003e-01 -1.61474649e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2321 1.5561 -4.1043 4.3955 -70.6777 -66.9024 -66.7710 -0.7384 4.0380 1.7472 -2.5607 1.2146 1.3461 -0.7384 4.0380 1.7472 34.7532 14.7920 -4.6219 -13.7550 16.6223 -30.3874 -28.3189 16.1319 1.2765 9.6500 -2662.7307 -521.2443 -327.1586 -49.3703 91.5602 -0.5967 1.8195 -18.7772 -1.3633 -468.8030 -388.5759 -142.8482 -20.8808 -11.1636 -12.8937 0 -554.3067431 4.434E-9 8.155E-6 -1.9037934,0.9030227,1.0007706,-0.5489593,3.002175,1.2990275 C01 [X(C7H13N1O3)] 0.0913278 0.612207 -1.6147465 @ 0.000001487 -0.000001045 0.000007124 0.000008838 -0.000001810 -0.000009106 0.000020930 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AuxInfo=1/0/N:9,7,6,10,5,11,8,4,2,3,1/CRV:6.3,7.3,10.1,11.1/rA:24O1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s4;s2s3s10;s5;s6;s6;s7;s7;s7;s9;s9;s9;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000193872 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:9,7,6,10,5,11,8,4,2,3,1/CRV:6.3,7.3,10.1,11.1/rA:24O1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s4;s2s3s10;s5;s6;s6;s7;s7;s7;s9;s9;s9;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6203.inp" -scrdir="/scratch/" chk=000193872-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000126 0.000037 0.062536 0.017132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.849770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.5317615464 136 316 136 43 43 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,7,6,10,5,11,8,4,2,3,1/CRV:6.3,7.3,10.1,11.1/rA:24O1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s4;s2s3s10;s5;s6;s6;s7;s7;s7;s9;s9;s9;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853486 0.000000 5.204604 2.325968 0.000000 2.313012 2.631646 3.676576 0.000000 2.467519 4.809251 6.158473 2.482020 0.000000 3.042279 5.843821 7.106952 3.559107 1.554145 0.000000 3.044205 5.811769 7.068371 3.524732 1.549803 2.559697 0.000000 1.271461 4.010350 4.895247 1.383790 1.537448 2.527040 2.514412 0.000000 3.680508 5.564964 6.832236 3.704421 2.593590 1.543098 3.952252 3.102019 0.000000 2.785951 2.426412 2.457806 1.462331 3.851043 4.801825 4.761692 2.469910 4.794304 0.000000 4.286000 1.406203 1.246209 2.491739 4.961503 5.952008 5.914648 3.786430 5.736613 1.516407 0.000000 3.347247 4.341150 6.044811 2.525653 1.110631 2.178258 2.182221 2.174998 2.784732 3.987974 4.802562 0.000000 2.729505 6.433871 7.391038 3.955574 2.166702 1.106804 2.803296 2.711611 2.183848 5.000738 6.314039 3.078630 0.000000 4.027469 6.630714 8.070996 4.467227 2.172218 1.107995 2.713696 3.474088 2.183185 5.794150 6.881385 2.542139 1.782067 0.000000 3.384090 5.501886 6.749891 3.484431 2.211420 3.531712 1.105296 2.792889 4.788825 4.614022 5.634912 2.530012 3.821473 3.736080 0.000000 4.061558 6.578236 8.023399 4.437615 2.194263 2.785578 1.105175 3.482924 4.204257 5.759562 6.835213 2.540247 3.149455 2.476595 1.790817 0.000000 2.772650 6.433221 7.387754 3.957676 2.186425 2.822815 1.104114 2.736562 4.287147 4.997888 6.311792 3.096971 2.614337 3.069213 1.787883 1.794531 0.000000 4.475971 6.587008 7.766729 4.766583 3.549138 2.195535 4.749962 4.091185 1.105064 5.771408 6.722398 3.800511 2.534877 2.520857 5.684191 4.866562 4.959602 0.000000 3.223022 5.023923 6.010407 3.220729 2.875790 2.199384 4.327673 2.792959 1.105525 4.053581 5.002764 3.152469 2.539265 3.109557 5.048274 4.817630 4.560506 1.783072 0.000000 4.367807 5.235729 6.798789 3.802477 2.863256 2.202172 4.259694 3.519305 1.107007 4.973071 5.669969 2.602020 3.112444 2.555771 4.967380 4.400314 4.831913 1.786362 1.789560 0.000000 3.236128 2.164890 3.839829 1.021466 2.648658 3.767422 3.735119 2.107166 3.789164 2.141078 2.593746 2.240735 4.404892 4.524668 3.621141 4.482848 4.404752 4.883587 3.472896 3.586872 0.000000 2.757405 3.169777 2.761218 2.126561 4.217650 4.848759 5.251996 2.773372 4.648234 1.107931 2.138184 4.501784 4.898277 5.919959 5.296083 6.247103 5.341894 5.495768 3.731791 4.976901 2.889756 0.000000 2.789097 3.166498 2.761763 2.127201 4.219889 5.291433 4.804236 2.788327 5.541524 1.108112 2.137278 4.503940 5.344359 6.259284 4.510378 5.870442 4.890810 6.509085 4.852509 5.821223 2.884767 1.756670 0.000000 5.830281 0.994615 2.413539 3.625981 5.764798 6.779965 6.749457 5.004916 6.416874 3.291815 1.977930 5.223782 7.401489 7.536191 6.389702 7.479961 7.401077 7.409190 5.873033 6.003338 3.116667 3.953540 3.950862 0.000000 C7H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:9,7,6,10,5,11,8,4,2,3,1/CRV:6.3,7.3,10.1,11.1/rA:24O1OO1NCCCC3CCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s4;s2s3s10;s5;s6;s6;s7;s7;s7;s9;s9;s9;s4;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9264560 0.4830341 0.4605607 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= 21591 LenC2= 3998 LenP2D= 13769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.44D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.961464749853 -553.752546973000 0.208917776853 -554.154530152611 -0.401983179611 -554.160494270222 -0.005964117611 -554.255912781728 -0.095418511506 -554.304820794835 -0.048908013108 -554.306391818822 -0.001571023986 -554.306720675640 -0.000328856818 -554.306750391838 -0.000029716198 -554.306753567959 -0.000003176121 -554.306699917304 0.000053650655 -554.306699949510 -0.000000032206 -554.306699990914 -0.000000041405 -554.306700043387 -0.000000052473 -554.306700053331 -0.000000009944 -554.306700053759 -0.000000000428 -554.306700053797 -0.000000000038 -554.306700053803 -0.000000000006 -554.306700054 18 5.516901777915e+02 -2.547154418768e+03 8.156257793764e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.33D-15 1.33D-09 XBig12= 1.18D+02 4.63D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.33D-15 1.33D-09 XBig12= 6.48D+01 3.29D+00. 72 vectors produced by pass 2 Test12= 5.33D-15 1.33D-09 XBig12= 1.61D-01 1.06D-01. 72 vectors produced by pass 3 Test12= 5.33D-15 1.33D-09 XBig12= 5.94D-05 1.02D-03. 37 vectors produced by pass 4 Test12= 5.33D-15 1.33D-09 XBig12= 7.13D-09 1.49D-05. 3 vectors produced by pass 5 Test12= 5.33D-15 1.33D-09 XBig12= 1.02D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 5.33D-15 1.33D-09 XBig12= 1.94D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.617 2.926 78.537 -1.323 5.868 83.651 170.844 5.636 119.396 -2.330 27.349 159.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.900S 2017-10-21T22:27:37.000+02:00 -18.83710 -18.78884 -18.73028 -14.03363 -10.06355 -9.99704 -9.96590 -9.91540 -9.89429 -9.88677 -9.88322 -1.04088 -0.96169 -0.94519 -0.85166 -0.73612 -0.69786 -0.65755 -0.59328 -0.57783 -0.55270 -0.52180 -0.47958 -0.45204 -0.44601 -0.43065 -0.41139 -0.39972 -0.37836 -0.37591 -0.37283 -0.36405 -0.35196 -0.33496 -0.31957 -0.31475 -0.30020 -0.29666 -0.28934 -0.28188 -0.25684 -0.22287 -0.20076 -0.07183 -0.02309 0.01360 0.06381 0.08426 0.09375 0.10018 0.10917 0.12410 0.12965 0.14352 0.15323 0.15951 0.16715 0.17146 0.17874 0.17959 0.18567 0.19245 0.20047 0.20592 0.21173 0.22950 0.24701 0.25619 0.26743 0.27123 0.28169 0.29647 0.30819 0.31981 0.32802 0.35262 0.36099 0.37700 0.39297 0.40893 0.42150 0.42397 0.45443 0.46341 0.48937 0.50444 0.50946 0.51956 0.53381 0.57007 0.58078 0.59440 0.65839 0.67673 0.68761 0.71963 0.75900 0.77535 0.80603 0.81257 0.83241 0.86806 0.87538 0.89195 0.90624 0.95721 0.99039 1.02174 1.03726 1.04472 1.05418 1.07548 1.09821 1.10994 1.13174 1.15390 1.16454 1.20275 1.23773 1.33412 1.37646 1.45714 1.55746 1.65287 1.73142 22.35641 22.42833 22.55920 22.56354 22.61263 22.64997 22.66752 31.48930 41.41896 41.50469 41.57571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.275535 -0.448117 -0.215953 -0.397786 -0.173119 -0.366854 -0.709215 0.246719 -0.699509 -0.388532 0.180090 0.190310 0.231027 0.199364 0.215682 0.213665 0.243961 0.219993 0.230627 0.200751 0.348642 0.280043 0.279829 0.393919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.275535 -0.054198 -0.215953 -0.049145 0.017191 0.063537 -0.035906 0.246719 -0.048138 0.171340 0.180090 0.00000 8.20258873e-03 7.89224376e-01 1.53867652e+00 1.13616832e+02 2.92557849e+00 7.85368948e+01 -1.32306715e+00 5.86836102e+00 8.36510860e+01 -17.3750 -5.8645 -0.5876 0.0003 0.0008 0.0008 17.0934 39.2319 46.2523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7289 39.1327 46.1428 83.3970 100.6116 144.4136 194.9055 215.3049 221.0478 249.2774 277.8454 286.4214 361.8161 429.5679 491.5723 534.1832 542.5823 592.9062 637.3769 651.8177 722.7556 782.6443 808.0218 843.9890 914.0403 962.0105 977.8803 1012.3641 1030.5766 1077.1805 1089.7671 1102.4293 1107.6750 1170.5235 1207.3474 1208.3178 1255.6140 1273.4483 1299.9592 1316.7601 1328.7849 1357.2114 1384.6707 1391.1672 1457.6392 1460.8529 1471.2850 1475.1620 1478.7304 1481.8545 1485.4721 1608.6263 1684.0767 2962.8844 2973.5620 2983.0020 2985.4981 2989.3283 3024.3877 3039.6755 3070.9306 3076.3096 3078.8637 3092.1099 3530.9993 3560.6172 3.7236 5.2881 5.7955 2.4542 4.8245 2.0313 2.0571 1.1093 1.6220 4.1425 2.8724 3.7088 3.5932 3.2976 1.8715 4.8560 4.0198 1.1169 2.5462 1.4430 4.9961 2.2629 1.7883 2.4117 3.0909 1.2285 2.0457 1.5926 3.0061 2.1187 2.0773 2.3558 2.3860 2.3342 1.1786 1.6211 1.3025 1.2455 2.1035 1.5179 1.4612 1.6057 1.2067 1.2164 1.1043 1.0722 1.1264 1.5011 1.0556 1.0517 1.2031 6.2652 9.1931 1.0823 1.0363 1.0391 1.0576 1.0602 1.0989 1.1003 1.1004 1.0998 1.1000 1.1003 1.0644 1.0783 0.0006 0.0048 0.0073 0.0101 0.0288 0.0250 0.0460 0.0303 0.0467 0.1517 0.1306 0.1793 0.2771 0.3585 0.2665 0.8164 0.6972 0.2313 0.6094 0.3612 1.5377 0.8167 0.6879 1.0121 1.5215 0.6698 1.1526 0.9617 1.8811 1.4484 1.4535 1.6869 1.7248 1.8843 1.0122 1.3945 1.2098 1.1901 2.0944 1.5506 1.5201 1.7427 1.3631 1.3871 1.3824 1.3482 1.4366 1.9246 1.3600 1.3607 1.5641 9.5521 15.3615 5.5980 5.3986 5.4475 5.5540 5.5821 5.9223 5.9899 6.1140 6.1326 6.1434 6.1985 7.8189 8.0549 0.0815 8.9932 0.3724 0.6287 1.0420 0.0669 2.4921 0.9878 2.6713 1.9716 5.0719 10.1016 4.1304 5.7592 42.8206 8.8397 50.8950 42.3976 0.8453 194.6509 3.1763 2.9644 14.8675 12.7814 37.2956 10.5045 0.7542 8.2298 5.0058 150.6118 88.0307 10.4572 2.2661 0.5258 7.3125 25.0427 2.8042 1.0528 35.9535 24.0649 2.2598 4.3922 6.3214 16.9723 4.9914 2.1621 94.1534 160.6743 17.2990 15.5168 122.8464 123.0575 266.0572 28.6180 36.7856 16.5790 53.6051 21.0376 4.8024 1.7621 50.2441 29.9547 59.6614 28.1471 31.5445 57.0067 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.07 0.02 -0.04 0.13 -0.06 -0.04 0.15 -0.06 -0.01 -0.14 0.06 -0.02 -0.04 0.00 0.08 0.08 0.01 -0.15 -0.01 -0.11 -0.01 -0.09 0.03 0.22 0.04 0.09 0.00 -0.15 0.08 -0.03 0.06 -0.02 -0.02 -0.12 0.04 0.07 0.15 -0.02 0.07 0.13 -0.02 -0.23 -0.10 -0.11 -0.16 0.03 -0.14 -0.15 0.07 -0.15 0.29 0.13 0.10 0.23 -0.01 0.11 0.24 -0.03 0.12 -0.01 -0.14 0.06 -0.08 -0.30 0.01 0.11 -0.17 0.23 -0.06 0.26 -0.12 -0.02 0.20 -0.08 0.04 -0.18 0.09 -0.02 0.24 -0.13 0.03 -0.17 0.10 0.01 0.07 0.00 -0.04 -0.02 -0.05 0.07 0.06 0.10 0.00 0.05 0.00 -0.10 -0.02 -0.14 0.03 -0.21 0.11 0.01 -0.01 0.00 0.00 0.14 -0.04 -0.02 -0.09 -0.02 -0.04 -0.02 -0.05 0.11 0.12 0.10 0.09 0.07 0.13 0.04 0.00 0.14 -0.13 -0.08 -0.18 -0.10 -0.03 -0.14 -0.12 0.06 -0.18 0.05 -0.29 0.16 -0.05 -0.38 0.05 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