Gaussian 09 GINC-KIMIK2027 CBGUSER 000254953 EM64L-G09RevD.01 13-Feb-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 154.1051 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,8,7,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.2,11.2/rA:23ONN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s5;;s3s7;s7;s7;s4s9;s4s10;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16968.inp" -scrdir="/scratch/" chk=000254953.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 000254953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 6 23 3 5 17 8 11 12 6 13 14 15 16 8 9 10 18 11 19 12 20 21 22 1.4303 0.9769 1.3579 1.4896 1.0268 1.3096 1.3591 1.359 1.5417 1.1096 1.1179 1.1083 1.1027 1.4751 1.4067 1.4042 1.0978 1.4023 1.086 1.4026 1.09 1.0962 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 5 2 11 2 2 2 6 6 13 1 1 1 5 5 15 8 8 9 3 3 7 7 7 11 7 7 12 4 4 9 4 4 10 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 5 17 17 8 12 6 13 14 13 14 14 5 15 16 15 16 16 9 10 10 7 18 18 11 19 19 12 20 20 9 21 21 10 22 22 110.9602 113.3381 120.0428 114.0746 120.0646 117.7466 107.7445 111.6824 111.2589 110.9715 109.1629 106.0262 109.1533 103.2496 110.1827 111.6519 112.7371 109.4512 118.9635 122.3828 118.6526 118.833 125.9114 115.2553 118.7786 121.0552 120.1659 118.8559 120.4074 120.7365 122.9993 115.91 121.0907 122.9668 115.9413 121.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 5 17 3 3 3 17 17 17 2 2 12 12 11 11 2 2 2 13 13 13 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 20 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 3 3 5 5 5 5 5 5 8 8 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 15 16 8 8 6 13 14 6 13 14 7 18 9 21 10 22 1 15 16 1 15 16 1 15 16 3 18 3 18 11 19 11 19 12 20 12 20 4 21 4 21 4 22 4 22 70.907 -170.2082 -53.3975 -163.717 -24.0091 -127.6277 110.2571 -8.0031 90.189 -31.9262 -150.1864 -173.952 5.8153 -0.0388 179.9758 0.0259 179.9901 -173.679 72.8102 -50.889 -51.1253 -164.6361 71.6646 65.3751 -48.1357 -171.835 -162.9851 17.2233 17.4101 -162.3815 -179.7591 0.4354 -0.1395 -179.9449 179.7337 -0.4436 0.1277 179.9504 0.0974 -179.9179 179.9047 -0.1106 -0.0724 179.9653 -179.8945 0.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 3988 LenP2D= 13672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.57D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00259 0.00407 0.00981 0.01177 0.01728 0.01982 0.02022 0.02045 0.02054 0.02076 0.02105 0.02119 0.02191 0.02518 0.02964 0.04122 0.04933 0.05349 0.05967 0.09395 0.11710 0.12589 0.13940 0.15635 0.15881 0.16000 0.16000 0.16003 0.16006 0.16588 0.21248 0.21848 0.22002 0.22158 0.22655 0.22946 0.23694 0.25019 0.27909 0.28696 0.31818 0.32656 0.32821 0.33329 0.33930 0.34076 0.34107 0.34803 0.34882 0.35194 0.35722 0.41207 0.42610 0.43274 0.43822 0.44860 0.46221 0.49135 0.50997 0.51951 0.52614 0.66926 RFO step: Lambda=-1.67293771D-07. 1 2 3 0.00193313 0.00000341 0.00000000 0.00000202 0.00000148 0.00000148 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 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 2.77299 1.87171 2.57291 2.76612 1.94664 2.50155 2.58361 2.59348 2.93097 2.09326 2.08484 2.08188 2.10079 2.76615 2.68978 2.69464 2.09512 2.66678 2.07210 2.65949 2.06672 2.07185 2.07152 1.91296 2.05894 2.11109 2.09329 2.08823 2.02953 1.97271 1.88835 1.89339 1.92477 1.89776 1.88472 1.94590 1.83417 1.94865 1.90778 1.92819 1.89594 2.09574 2.14427 2.04318 2.11124 2.12826 2.04367 2.08576 2.10517 2.09226 2.08085 2.08970 2.11263 2.16107 2.01851 2.10360 2.16598 2.01410 2.10311 1.19780 -3.02051 -0.96834 3.01836 0.08978 -1.40265 2.74384 0.70338 1.52818 -0.60851 -2.64898 3.11624 -0.02102 -0.00025 3.14114 0.00013 -3.14109 3.06640 1.04621 -1.03915 -1.10057 -3.12076 1.07708 0.96286 -1.05733 3.14050 3.12997 -0.01575 -0.01043 3.12704 -3.13940 0.00212 0.00107 -3.14061 3.13925 -0.00324 -0.00118 3.13951 -0.00036 3.14143 3.14131 -0.00008 0.00061 -3.14138 -3.14007 0.00113 0.00006 -0.00002 -0.00016 0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00007 0.00009 0.00001 -0.00010 0.00010 0.00001 0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00035 -0.00004 -0.00007 0.00004 -0.00002 0.00003 0.00004 0.00005 0.00005 -0.00001 -0.00007 -0.00005 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00006 0.00029 0.00031 0.00023 0.00022 -0.00002 -0.00016 0.00040 0.00021 -0.00014 -0.00016 -0.00016 -0.00030 -0.00002 0.00005 0.00003 0.00019 0.00004 0.00001 0.00003 -0.00004 -0.00008 0.00000 0.00008 0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00212 0.00199 0.00206 0.00237 -0.00228 -0.00207 -0.00208 -0.00222 0.00253 0.00253 0.00238 0.00008 0.00071 0.00004 0.00003 -0.00006 -0.00005 -0.00060 -0.00042 -0.00061 -0.00029 -0.00011 -0.00030 -0.00066 -0.00048 -0.00067 -0.00027 -0.00088 -0.00023 -0.00084 0.00009 -0.00003 0.00005 -0.00007 -0.00011 -0.00001 -0.00007 0.00003 -0.00004 -0.00002 0.00008 0.00010 0.00008 0.00006 -0.00003 -0.00004 0.00013 -0.00002 -0.00026 -0.00005 0.00015 -0.00009 -0.00002 -0.00001 0.00000 -0.00006 -0.00003 0.00000 0.00002 0.00017 0.00005 0.00000 0.00002 0.00008 0.00003 0.00008 0.00001 0.00000 0.00000 0.00036 0.00028 0.00018 -0.00042 0.00016 0.00003 0.00031 -0.00044 0.00004 0.00004 -0.00013 0.00017 0.00001 0.00020 0.00015 -0.00012 -0.00014 -0.00010 -0.00002 0.00000 0.00002 0.00002 0.00005 -0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00132 0.00131 0.00138 0.00064 0.00049 -0.00009 -0.00004 -0.00003 0.00013 0.00018 0.00019 0.00010 0.00017 0.00004 -0.00008 -0.00006 0.00010 0.00070 0.00052 0.00080 0.00038 0.00021 0.00049 0.00054 0.00037 0.00064 0.00034 0.00028 0.00030 0.00024 -0.00002 0.00007 0.00001 0.00010 0.00001 -0.00013 -0.00003 -0.00016 -0.00002 0.00010 -0.00011 0.00001 0.00005 -0.00011 0.00019 0.00003 0.00014 -0.00007 -0.00061 -0.00009 0.00009 -0.00005 -0.00004 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00012 0.00003 -0.00001 -0.00002 0.00006 0.00001 0.00003 0.00000 0.00001 0.00000 0.00042 0.00058 0.00050 -0.00018 0.00038 0.00001 0.00015 -0.00003 0.00025 -0.00009 -0.00029 0.00002 -0.00028 0.00018 0.00020 -0.00009 0.00005 -0.00005 0.00000 0.00003 -0.00003 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00345 0.00330 0.00344 0.00301 -0.00179 -0.00216 -0.00212 -0.00225 0.00267 0.00271 0.00257 0.00018 0.00088 0.00009 -0.00005 -0.00012 0.00005 0.00010 0.00010 0.00019 0.00009 0.00009 0.00018 -0.00012 -0.00011 -0.00003 0.00006 -0.00060 0.00007 -0.00060 0.00007 0.00003 0.00007 0.00003 -0.00010 -0.00013 -0.00009 -0.00013 -0.00007 0.00008 -0.00003 0.00011 0.00013 -0.00005 0.00016 -0.00002 2.77313 1.87163 2.57230 2.76603 1.94672 2.50150 2.58357 2.59351 2.93101 2.09325 2.08485 2.08188 2.10074 2.76628 2.68981 2.69464 2.09510 2.66684 2.07211 2.65952 2.06673 2.07186 2.07151 1.91338 2.05952 2.11159 2.09311 2.08861 2.02954 1.97286 1.88832 1.89364 1.92468 1.89747 1.88474 1.94562 1.83435 1.94886 1.90769 1.92824 1.89589 2.09573 2.14430 2.04316 2.11118 2.12831 2.04369 2.08577 2.10518 2.09224 2.08087 2.08969 2.11262 2.16106 2.01852 2.10360 2.16597 2.01406 2.10315 1.20125 -3.01722 -0.96490 3.02136 0.08799 -1.40481 2.74173 0.70113 1.53084 -0.60580 -2.64641 3.11642 -0.02014 -0.00017 3.14109 0.00001 -3.14104 3.06649 1.04631 -1.03896 -1.10048 -3.12066 1.07726 0.96274 -1.05745 3.14048 3.13003 -0.01635 -0.01036 3.12644 -3.13933 0.00215 0.00113 -3.14058 3.13915 -0.00338 -0.00127 3.13938 -0.00043 3.14151 3.14128 0.00004 0.00074 -3.14143 -3.13991 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000029 0.006203 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801152e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 6 23 3 5 17 8 11 12 6 13 14 15 16 8 9 10 18 11 19 12 20 21 22 1.4674 0.9905 1.3615 1.4638 1.0301 1.3238 1.3672 1.3724 1.551 1.1077 1.1032 1.1017 1.1117 1.4638 1.4234 1.4259 1.1087 1.4112 1.0965 1.4073 1.0937 1.0964 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 5 2 11 2 2 2 6 6 13 1 1 1 5 5 15 8 8 9 3 3 7 7 7 11 7 7 12 4 4 9 4 4 10 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 5 17 17 8 12 6 13 14 13 14 14 5 15 16 15 16 16 9 10 10 7 18 18 11 19 19 12 20 20 9 21 21 10 22 22 109.6043 117.9685 120.9566 119.9364 119.6466 116.2835 113.0279 108.1946 108.4831 110.2814 108.7337 107.9865 111.4921 105.0903 111.6496 109.308 110.4769 108.6296 120.0768 122.8573 117.0658 120.9652 121.9404 117.0939 119.5051 120.6172 119.8777 119.2239 119.7313 121.0448 123.8201 115.6524 120.5275 124.1016 115.3993 120.4991 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 23 5 17 3 3 3 17 17 17 2 2 12 12 11 11 2 2 2 13 13 13 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 6 3 3 5 5 5 5 5 5 8 8 11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 15 16 8 8 6 13 14 6 13 14 7 18 9 21 10 22 1 15 16 1 15 16 1 15 16 3 18 3 18 11 19 11 19 12 20 12 20 4 21 4 21 4 22 4 68.629 -173.0627 -55.482 172.9391 5.144 -80.3659 157.2107 40.3007 87.5582 -34.8653 -151.7753 178.5472 -1.2046 -0.0145 179.9743 0.0073 -179.9713 175.6916 59.9431 -59.5387 -63.0578 -178.8063 61.7119 55.1678 -60.5807 179.9375 179.3341 -0.9025 -0.5974 179.166 -179.8742 0.1212 0.0611 -179.9434 179.8659 -0.1858 -0.0675 179.8808 -0.0208 179.9909 179.9837 -0.0046 0.0349 -179.9876 -179.9127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.1051 AuxInfo=1/0/N:9,10,11,12,5,6,8,7,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.2,11.2/rA:23ONN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s5;;s3s7;s7;s7;s4s9;s4s10;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.704626 0.000000 4.668229 1.357855 0.000000 9.483963 6.405801 5.078174 0.000000 2.422658 1.489574 2.380159 7.345097 0.000000 1.430267 2.448532 3.490335 8.396725 1.541658 0.000000 7.026564 3.656211 2.398807 2.821268 4.764812 5.838983 0.000000 5.904134 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6.686839 4.280432 2.919228 2.455588 5.135963 5.605437 1.425944 2.537890 2.430296 0.000000 9.055264 6.090199 4.874676 1.367188 7.293154 7.786474 2.448674 3.789220 1.411199 2.767525 0.000000 7.959821 5.683920 4.323129 1.372411 6.527463 6.931565 2.444065 3.806944 2.760975 1.407342 2.326898 0.000000 2.787820 2.093371 3.298529 8.439688 1.107707 2.196292 5.705259 4.401735 6.899175 6.105288 8.140823 7.504389 0.000000 2.700787 2.093730 2.575706 7.325794 1.103249 2.172996 4.870548 3.881240 6.227583 4.889583 7.285497 6.227085 1.788550 0.000000 2.051515 2.771681 2.970665 7.194214 2.179286 1.101685 4.891209 4.038769 6.157032 4.909175 7.154689 6.157139 3.099554 2.501309 0.000000 2.143079 2.790977 3.631536 8.335057 2.201783 1.111691 5.734402 4.554347 6.845209 6.132723 8.032930 7.456855 2.557139 3.100960 1.797789 0.000000 4.381890 1.030116 2.087531 6.896683 2.169956 3.066878 4.022332 2.561772 4.945237 4.891009 6.305189 6.259596 2.400494 2.992552 3.461429 2.980523 0.000000 6.186566 2.595223 2.129416 4.928075 4.045972 4.765532 2.202305 1.108689 2.693272 3.506279 4.099742 4.646332 4.609030 4.501067 4.635884 4.752574 2.372970 0.000000 8.332645 4.939440 4.053568 3.426888 6.336221 6.927087 2.195011 2.734563 1.096506 3.437954 2.176114 3.856586 7.006285 6.606485 6.536518 6.949218 4.831091 2.458693 0.000000 5.870377 3.923085 2.626989 3.436736 4.502315 4.935977 2.185459 2.776651 3.429177 1.093663 3.860798 2.182710 5.510593 4.099873 4.220910 5.614089 4.712812 3.869194 4.357594 0.000000 10.062557 7.002064 5.849558 2.090231 8.265240 8.757575 3.448255 4.680869 2.182965 3.863476 1.096376 3.305070 9.073577 8.311115 8.145487 8.930196 7.113038 4.804077 2.514339 4.956428 0.000000 8.240258 6.364652 5.016101 2.091827 7.028676 7.361865 3.444781 4.710265 3.856652 2.179038 3.302082 1.096199 8.034401 6.594286 6.526023 7.988767 7.045132 5.629774 4.951715 2.527712 4.173704 0.000000 0.990465 4.111007 5.008000 9.839222 2.753035 2.027212 7.339442 6.216697 8.621648 7.441064 9.742625 8.756904 2.637622 3.079214 2.885497 2.393549 4.539369 6.588412 8.860626 6.654394 10.730099 9.083922 0.000000 2.6865753 0.3150745 0.2919169 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4016 LenP2D= 13748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.53D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -549.974158762435 -549.998208732819 -0.024049970384 -550.095404963233 -0.097196230414 -550.102338397918 -0.006933434685 -550.141482722142 -0.039144324224 -550.143759910855 -0.002277188712 -550.143785069440 -0.000025158585 -550.143830109039 -0.000045039599 -550.143832326978 -0.000002217939 -550.143771423409 0.000060903569 -550.143771333719 0.000000089690 -550.143771549209 -0.000000215490 -550.143771568572 -0.000000019363 -550.143771577859 -0.000000009287 -550.143771578623 -0.000000000764 -550.143771578659 -0.000000000037 -550.143771578674 -0.000000000015 -550.143771579 17 5.479215032200e+02 -2.533034888727e+03 8.099056845245e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60627469e+00 1.65577082e+00 -7.77523944e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019405637 -0.020713530 0.000245352 0.014479881 -0.018294725 -0.018765719 -0.005830727 -0.000177001 0.008730576 -0.013614768 -0.003706104 0.000813317 -0.000908031 0.001671613 0.012328778 -0.005269120 -0.005218533 0.002106523 0.017006098 0.012307528 -0.003908141 -0.018668842 -0.007121703 0.000102370 -0.006901316 0.001992332 0.000630175 0.000657542 -0.012914131 0.002833912 -0.004818910 0.001912062 -0.000598379 0.001569590 -0.003749405 0.000494087 0.001610662 0.003196297 0.000033139 -0.001703861 0.012206231 0.004143328 -0.004652261 0.006943756 -0.003001116 -0.004558159 0.006820390 0.002084115 -0.002055839 0.007829673 0.002664893 0.005638359 0.006086239 -0.000998086 0.000795521 0.006490935 -0.001922102 0.002551873 -0.000395088 0.000447210 -0.000116654 0.000029022 -0.000063542 0.000085383 0.000268011 0.000110975 0.005297939 0.004536132 -0.008511664 0.020713530 0.007616804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -550.152938377453 -550.154209260765 -0.001270883312 -550.154183764600 0.000025496165 -550.154219291514 -0.000035526914 -550.154220653293 -0.000001361779 -550.154246430364 -0.000025777071 -550.154246430360 0.000000000004 -550.154246502348 -0.000000071988 -550.154246569955 -0.000000067607 -550.154246583248 -0.000000013293 -550.154246584341 -0.000000001093 -550.154246584383 -0.000000000042 -550.154246584390 -0.000000000007 -550.154246584 13 5.475665215630e+02 -2.531478619083e+03 8.093273454394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772466 -14.060066 -14.050691 -13.988344 -9.955207 -9.948998 -9.937846 -9.931883 -9.929406 -9.927459 -9.911712 -9.906048 -0.946314 -0.937428 -0.853478 -0.789408 -0.732011 -0.685076 -0.670159 -0.608873 -0.577769 -0.564796 -0.548295 -0.492616 -0.469463 -0.464340 -0.438598 -0.417569 -0.415487 -0.409178 -0.387150 -0.376284 -0.363088 -0.356504 -0.344819 -0.335171 -0.312701 -0.289877 -0.268204 -0.243445 -0.234868 -0.233468 -0.193712 -0.188083 -0.083320 -0.042165 -0.005256 0.018331 0.039930 0.085072 0.096864 0.098959 0.110880 0.112871 0.124654 0.131944 0.145958 0.153292 0.156919 0.162446 0.165624 0.182230 0.191089 0.210017 0.218842 0.234306 0.237667 0.258914 0.262141 0.282274 0.287316 0.292030 0.297795 0.305271 0.326778 0.330410 0.342043 0.350059 0.358315 0.365975 0.372868 0.381305 0.384408 0.400071 0.401534 0.434057 0.447857 0.448845 0.454663 0.490382 0.510149 0.533380 0.566509 0.580549 0.590725 0.615490 0.631806 0.637695 0.647960 0.658977 0.660837 0.682257 0.690108 0.751727 0.777352 0.811113 0.847477 0.850692 0.859693 0.875348 0.919284 0.932408 0.966441 0.972488 1.009095 1.017515 1.035171 1.050173 1.078827 1.112457 1.131923 1.168170 1.185752 1.247350 1.295430 1.317551 1.376897 1.478307 1.510922 1.611417 22.303370 22.450200 22.515280 22.532667 22.588885 22.624200 22.678136 22.722900 31.386408 31.511084 31.519811 41.458472 29.119221 22.047935 22.047113 22.046939 15.960138 15.957987 15.954302 15.955551 15.955830 15.955745 15.954313 15.954080 2.078175 2.502620 1.818731 1.843124 1.732685 1.655880 1.768946 1.686431 1.522054 1.543510 1.584286 1.324350 1.315465 1.464204 1.380748 1.363160 1.332524 1.446421 1.357816 1.211606 1.422187 1.233274 1.399225 1.321920 1.419587 1.931071 1.454914 1.850319 2.009158 1.305495 1.876209 1.718015 1.785306 1.416961 1.767632 1.567802 1.265510 1.302468 1.721670 1.443907 1.237670 1.676705 1.640347 1.529363 1.390359 1.454460 1.378071 1.220229 1.368787 1.371844 1.569130 1.127438 1.295594 1.386038 1.865230 1.293878 1.393847 1.181745 0.913257 1.399719 1.570352 1.313759 1.560390 2.096710 1.655865 2.079220 1.875564 2.235131 2.222324 1.715035 1.706789 1.991948 1.893707 2.598563 2.324860 1.785848 2.496846 2.255447 2.049473 2.552749 2.104682 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85948 0.94890 0.90720 0.99915 1.16417 1.26748 0.23513 0.43252 0.48538 1.15916 0.83129 0.82897 0.69023 0.91227 0.97181 1.19941 0.09385 0.17823 0.45686 1.15986 0.83019 0.89807 0.75926 0.87193 1.15030 0.85241 -0.04842 0.25886 0.24935 1.15982 0.83031 0.89487 0.74515 1.10920 0.95035 0.84652 0.23325 -0.03907 0.28732 1.17435 0.81423 0.74095 0.59830 0.82080 0.90981 0.90313 0.10595 0.18981 0.10060 1.17445 0.81430 0.74975 0.58607 0.79972 0.86692 0.90829 0.12856 0.14946 0.11920 1.17442 0.81403 0.76613 0.37471 0.90549 0.91991 0.76358 -0.12963 -0.22709 0.17566 1.17429 0.81422 0.75657 0.51106 0.87554 0.90306 0.84428 0.04429 0.21952 0.24523 1.17437 0.81407 0.75060 0.54913 0.90889 0.92734 0.78361 -0.00002 0.17977 0.24984 1.17436 0.81405 0.75230 0.55197 0.93516 0.91272 0.77132 0.11551 0.07235 0.21519 1.17444 0.81419 0.76885 0.48843 0.94293 0.87602 0.76012 0.17211 0.11181 0.21926 1.17444 0.81417 0.76776 0.49582 0.87866 0.93574 0.76336 0.13092 0.14465 0.22678 0.51360 0.28847 0.50890 0.23557 0.51439 0.24081 0.51419 0.30385 0.49563 0.22791 0.51302 0.28537 0.51395 0.26613 0.51113 0.22880 0.51683 0.24757 0.51668 0.24674 0.49077 0.17339 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 O N N N C C C C C C C C H H H H H H H H H H H -0.431786 -0.322087 0.018188 -0.017713 -0.357941 -0.296713 0.462788 -0.388046 -0.337606 -0.314937 -0.328177 -0.332295 0.197933 0.255528 0.244802 0.181960 0.276462 0.201610 0.219926 0.260073 0.235600 0.236584 0.335848 0.00000 1.94784629e+00 1.68853651e+00 -9.06993789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9509 4.2918 -2.3053 6.9459 -73.7240 -65.0545 -74.9591 5.3834 -5.8804 -0.8143 -2.4781 6.1914 -3.7132 5.3834 -5.8804 -0.8143 125.6257 9.4860 4.8907 -24.2241 76.1577 -57.2275 -1.0006 2.3046 -4.0435 4.4252 -3838.1912 -392.2794 -250.7466 93.0709 -48.2267 90.2873 45.8043 119.2476 64.6581 -776.0754 -769.1142 -112.0240 78.1660 14.4174 27.2576 0 -550.1542466 7.89E-9 5.187E-5 -1.8424114,4.6031196,-2.7607082,4.0024497,-4.3719509,-0.6053794 C01 [X(C8H11N3O1)] 1.9478463 1.6885365 -0.9069938 @ 0.000040071 -0.000005151 -0.000086512 -0.000214869 -0.000208910 0.000087322 0.000094867 0.000170512 -0.000077546 0.000008964 0.000020059 -0.000012411 0.000010840 0.000040199 -0.000023206 0.000005721 -0.000013815 0.000037266 -0.000048039 -0.000048839 0.000004841 0.000087349 -0.000010499 0.000022680 0.000018175 0.000019490 -0.000011991 0.000023486 0.000022650 -0.000007659 -0.000035019 -0.000022604 0.000026030 -0.000023001 -0.000014376 0.000019153 -0.000006319 0.000002987 0.000003690 0.000011215 -0.000004441 0.000019040 -0.000010271 0.000016620 -0.000002105 -0.000018059 0.000004169 -0.000012047 0.000060317 0.000053768 -0.000017794 -0.000010544 -0.000006542 -0.000012340 -0.000001013 0.000006704 -0.000000683 -0.000000482 -0.000001297 -0.000005183 -0.000001710 0.000002335 0.000000129 -0.000005188 0.000004197 0.000000449 0.000013509 -0.000027216 0.000048879 154.1051 AuxInfo=1/0/N:9,10,11,12,5,6,8,7,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.2,11.2/rA:23ONN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s5;;s3s7;s7;s7;s4s9;s4s10;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000254953 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,8,7,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.2,11.2/rA:23ONN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s5;;s3s7;s7;s7;s4s9;s4s10;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32521.inp" -scrdir="/scratch/" chk=000254953-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 000254953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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| 0.000220 0.000057 0.070499 0.025745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.562295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.4305448225 142 332 142 44 44 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 23 23 23 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 0 154.1051 AuxInfo=1/0/N:9,10,11,12,5,6,8,7,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.2,11.2/rA:23ONN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s5;;s3s7;s7;s7;s4s9;s4s10;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.798594 0.000000 4.471410 1.361526 0.000000 9.072523 6.487745 5.162568 0.000000 2.495309 1.463769 2.421924 7.508670 0.000000 1.467400 2.514842 3.201224 7.937256 1.551004 0.000000 6.696489 3.675559 2.426721 2.875012 4.845474 5.420290 0.000000 5.693421 2.321454 1.323762 4.338472 3.640364 4.337294 1.463785 0.000000 8.006672 4.822600 3.710939 2.451206 6.112569 6.670381 1.423371 2.501399 0.000000 6.686840 4.280432 2.919228 2.455587 5.135963 5.605437 1.425944 2.537889 2.430295 0.000000 9.055264 6.090198 4.874675 1.367187 7.293153 7.786474 2.448673 3.789220 1.411199 2.767524 0.000000 7.959822 5.683920 4.323129 1.372411 6.527464 6.931566 2.444065 3.806944 2.760974 1.407342 2.326897 0.000000 2.787820 2.093371 3.298530 8.439688 1.107708 2.196292 5.705259 4.401735 6.899175 6.105288 8.140823 7.504389 0.000000 2.700787 2.093730 2.575707 7.325794 1.103249 2.172996 4.870548 3.881240 6.227583 4.889583 7.285496 6.227085 1.788550 0.000000 2.051515 2.771681 2.970666 7.194214 2.179285 1.101685 4.891209 4.038769 6.157032 4.909176 7.154689 6.157140 3.099554 2.501309 0.000000 2.143080 2.790977 3.631536 8.335057 2.201783 1.111691 5.734402 4.554347 6.845209 6.132723 8.032930 7.456856 2.557139 3.100960 1.797789 0.000000 4.381890 1.030116 2.087531 6.896682 2.169956 3.066878 4.022332 2.561772 4.945237 4.891008 6.305189 6.259596 2.400494 2.992552 3.461429 2.980523 0.000000 6.186566 2.595223 2.129415 4.928075 4.045972 4.765533 2.202305 1.108690 2.693272 3.506278 4.099742 4.646332 4.609029 4.501067 4.635884 4.752574 2.372969 0.000000 8.332646 4.939441 4.053569 3.426888 6.336221 6.927087 2.195012 2.734564 1.096506 3.437954 2.176114 3.856586 7.006285 6.606485 6.536519 6.949218 4.831092 2.458693 0.000000 5.870377 3.923085 2.626989 3.436736 4.502315 4.935977 2.185460 2.776651 3.429177 1.093663 3.860798 2.182710 5.510593 4.099872 4.220909 5.614089 4.712811 3.869194 4.357594 0.000000 10.062557 7.002064 5.849559 2.090231 8.265240 8.757576 3.448255 4.680869 2.182966 3.863476 1.096376 3.305070 9.073578 8.311116 8.145487 8.930197 7.113038 4.804077 2.514339 4.956428 0.000000 8.240259 6.364652 5.016101 2.091827 7.028676 7.361866 3.444781 4.710264 3.856652 2.179038 3.302081 1.096199 8.034401 6.594286 6.526023 7.988767 7.045132 5.629774 4.951716 2.527712 4.173703 0.000000 0.990464 4.111007 5.008000 9.839222 2.753035 2.027211 7.339441 6.216697 8.621648 7.441064 9.742625 8.756904 2.637622 3.079214 2.885497 2.393549 4.539369 6.588411 8.860626 6.654393 10.730099 9.083922 0.000000 C8H11N3O 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 0 154.1051 AuxInfo=1/0/N:9,10,11,12,5,6,8,7,4,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.2,11.2/rA:23ONN2N2CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;s2;s1s5;;s3s7;s7;s7;s4s9;s4s10;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6865763 0.3150745 0.2919169 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= 4465 NPrTT= 22863 LenC2= 4016 LenP2D= 13748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.53D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -549.984852490685 -549.994872969157 -0.010020478472 -550.100290962884 -0.105417993727 -550.107876098769 -0.007585135885 -550.151219235962 -0.043343137193 -550.154177088833 -0.002957852871 -550.154206024821 -0.000028935988 -550.154260180892 -0.000054156071 -550.154263927084 -0.000003746192 -550.154241026183 0.000022900901 -550.154240871062 0.000000155121 -550.154241160322 -0.000000289260 -550.154241172283 -0.000000011961 -550.154241183012 -0.000000010730 -550.154241184215 -0.000000001203 -550.154241184252 -0.000000000037 -550.154241184270 -0.000000000018 -550.154241184 17 5.475665049279e+02 -2.531478693804e+03 8.093274028689e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015708. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 7.37D+02 2.41D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 2.88D+02 2.82D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 1.33D+00 1.22D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.34D-03 5.12D-03. 44 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.69D-07 5.96D-05. 4 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.13D-11 4.62D-07. 1 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 7.54D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.872 11.769 108.031 14.486 -9.648 60.271 431.640 28.632 212.838 45.484 -26.057 94.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651.300S 2018-02-13T19:49:16.000+01:00 -18.77246 -14.06007 -14.05069 -13.98835 -9.95520 -9.94900 -9.93785 -9.93188 -9.92941 -9.92747 -9.91171 -9.90605 -0.94631 -0.93743 -0.85348 -0.78941 -0.73201 -0.68508 -0.67016 -0.60887 -0.57777 -0.56480 -0.54830 -0.49262 -0.46946 -0.46434 -0.43860 -0.41757 -0.41549 -0.40918 -0.38715 -0.37629 -0.36309 -0.35651 -0.34482 -0.33517 -0.31270 -0.28987 -0.26820 -0.24345 -0.23486 -0.23347 -0.19371 -0.18808 -0.08332 -0.04217 -0.00526 0.01834 0.03993 0.08507 0.09686 0.09896 0.11088 0.11287 0.12466 0.13194 0.14596 0.15329 0.15691 0.16244 0.16562 0.18224 0.19109 0.21002 0.21885 0.23432 0.23767 0.25891 0.26218 0.28227 0.28731 0.29203 0.29780 0.30527 0.32681 0.33038 0.34205 0.35006 0.35830 0.36599 0.37288 0.38127 0.38442 0.40003 0.40152 0.43404 0.44788 0.44883 0.45465 0.49039 0.51013 0.53339 0.56649 0.58055 0.59072 0.61548 0.63178 0.63768 0.64797 0.65900 0.66085 0.68227 0.69011 0.75171 0.77736 0.81111 0.84748 0.85069 0.85970 0.87535 0.91928 0.93241 0.96645 0.97250 1.00910 1.01752 1.03519 1.05018 1.07883 1.11247 1.13193 1.16818 1.18575 1.24736 1.29543 1.31756 1.37689 1.47829 1.51092 1.61142 22.30337 22.45020 22.51528 22.53266 22.58889 22.62420 22.67813 22.72290 31.38641 31.51108 31.51981 41.45848 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 O N N N C C C C C C C C H H H H H H H H H H H -0.431799 -0.322115 0.018190 -0.017686 -0.357897 -0.296698 0.462884 -0.388060 -0.337619 -0.314981 -0.328240 -0.332335 0.197920 0.255516 0.244796 0.181947 0.276466 0.201611 0.219941 0.260104 0.235614 0.236591 0.335846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.095953 -0.045648 0.018190 -0.017686 0.095540 0.130046 0.462884 -0.186449 -0.117678 -0.054877 -0.092625 -0.095744 0.00000 -1.94051409e+00 -1.92363702e+00 3.94079725e-02 2.14872085e+02 1.17688104e+01 1.08030978e+02 1.44864494e+01 -9.64769031e+00 6.02714335e+01 -6.2939 -4.5687 -0.0005 -0.0004 -0.0002 5.6280 32.6933 37.0687 77.6355 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 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 32.5952 37.0630 77.6183 106.9024 118.4498 194.0677 260.9405 278.6715 289.9563 311.2224 321.8671 371.7598 440.3687 495.2417 535.1978 569.4077 626.0263 661.9428 743.9153 792.1338 822.2487 861.2699 882.5107 900.4940 955.7388 962.0785 963.5456 982.3772 991.8709 1027.6037 1054.3120 1072.8217 1084.2930 1168.6621 1202.6298 1213.0228 1249.3313 1292.2152 1299.9946 1303.9171 1330.1739 1350.9173 1352.1116 1378.7870 1406.1912 1449.0433 1464.0750 1477.3573 1500.4609 1535.6151 1573.8717 1588.6656 2958.5056 2980.7069 2999.6951 3078.4397 3099.8458 3119.3921 3130.8781 3144.2821 3171.6006 3396.5544 3564.0440 4.3462 4.7520 2.0304 6.0392 3.8829 2.1454 4.5537 2.6404 4.1410 1.4085 4.9675 2.5316 5.0078 1.4626 3.2106 3.0746 5.9375 6.9588 3.3006 1.1843 1.3836 4.0882 1.2792 1.5246 6.9830 3.1695 1.4496 1.4313 3.1766 4.3789 2.0880 1.5001 1.5975 3.7537 1.6175 1.3248 1.7334 1.3651 1.5369 1.9881 1.6014 1.2493 1.4575 1.2664 2.1138 1.0877 1.8768 1.0877 1.6546 7.2655 5.9727 5.6696 1.0692 1.0866 1.0636 1.0955 1.1002 1.0869 1.0894 1.0975 1.0959 1.0753 1.0664 0.0027 0.0038 0.0072 0.0407 0.0321 0.0476 0.1827 0.1208 0.2051 0.0804 0.3032 0.2061 0.5722 0.2114 0.5418 0.5873 1.3710 1.7965 1.0762 0.4378 0.5511 1.7867 0.5870 0.7284 3.7581 1.7285 0.7929 0.8138 1.8413 2.7244 1.3675 1.0173 1.1066 3.0206 1.3784 1.1485 1.5941 1.3430 1.5304 1.9916 1.6694 1.3433 1.5699 1.4185 2.4626 1.3456 2.3703 1.3987 2.1948 10.0944 8.7169 8.4308 5.5139 5.6880 5.6385 6.1166 6.2290 6.2313 6.2916 6.3931 6.4949 7.3090 7.9809 1.3622 0.1570 8.2224 2.1493 0.2450 40.2243 8.6180 36.1619 12.5192 154.2315 4.8748 0.4064 3.5310 84.0890 36.3598 45.7399 12.6865 1.2602 1.2793 5.5636 32.9115 4.3976 8.1378 51.7710 12.3292 115.0617 6.0494 0.7010 2.2557 56.7358 0.3176 8.9853 4.3789 110.0951 81.9032 3.4014 29.3228 6.6215 6.7127 4.2505 0.6339 33.9799 35.4807 1.2024 23.2197 8.0850 10.1988 4.8187 50.7901 80.7305 224.6888 66.3801 63.7802 58.4563 66.3533 6.8930 25.6965 11.4490 28.8717 36.7016 6.5209 10.2819 10.2232 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.23 0.17 -0.02 -0.02 -0.13 -0.02 -0.03 -0.11 -0.01 -0.10 0.09 0.05 -0.02 -0.13 0.01 0.19 0.11 -0.03 -0.04 -0.04 -0.02 -0.01 -0.09 -0.05 0.00 0.00 -0.07 -0.10 -0.01 0.06 -0.03 0.06 -0.03 -0.13 0.05 0.10 -0.09 -0.18 0.24 -0.11 -0.25 -0.15 0.29 0.10 -0.23 0.22 0.25 0.12 0.00 -0.14 -0.03 0.03 -0.10 -0.09 0.05 -0.02 -0.13 -0.14 -0.03 0.10 -0.01 0.09 -0.06 -0.19 0.07 0.16 0.14 0.19 0.19 0.09 -0.01 0.22 -0.01 0.00 -0.17 -0.01 0.00 -0.14 -0.03 0.01 0.08 -0.01 0.03 -0.04 0.10 -0.05 0.05 -0.02 0.00 -0.04 -0.02 0.00 -0.08 -0.06 0.05 0.18 0.01 -0.04 -0.21 -0.07 0.05 0.24 0.01 -0.04 -0.14 -0.05 0.08 -0.03 -0.04 0.08 0.00 0.14 -0.09 0.04 0.15 -0.10 0.01 -0.02 0.02 -0.11 -0.04 0.01 -0.04 -0.09 0.08 0.31 0.05 -0.08 -0.38 -0.10 0.09 0.41 0.03 -0.07 -0.26 0.07 0.02 0.23 0.10 0.12 -0.01 0.00 0.00 -0.01 0.02 -0.04 0.03 -0.03 0.04 -0.04 0.04 0.06 -0.02 -0.10 -0.15 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