Gaussian 09 GINC-KIMIK2066 CBGUSER 000145078 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 74.06020000000001 0 1 AuxInfo=1/0/N:5,3,4,6,2,1/E:(2,3)/CRV:2.3,3.3,4.2,6.1/rA:11N1CC3C3CC2HHHHH/rB:;s2;s2s3;s2;s1s2;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25901.inp" -scrdir="/scratch/" chk=000145078.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145078 1 2 3 4 5 6 7 8 9 10 11 14 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 3 4 5 5 5 6 3 4 5 6 4 7 8 9 10 11 1.1604 1.4229 1.4229 1.512 1.4323 1.3011 1.0605 1.0605 1.0969 1.097 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 4 2 3 2 2 2 9 9 10 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 6 5 6 6 7 7 8 8 9 10 11 10 11 11 114.9929 124.7188 114.997 124.7177 111.8131 148.2245 148.9812 148.2286 148.9781 110.5813 110.5757 113.2365 107.9124 107.1538 107.1532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 1 1 6 6 2 2 10 10 -1 -2 179.9945 estimate D2E/DX2|estimate D2E/DX2 180.0031 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 5 6 5 6 3 3 3 4 4 4 6 6 6 7 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 4 7 7 8 8 9 10 11 9 10 11 9 10 11 8 -76.024 69.2396 76.0363 -69.233 89.9684 -150.5676 -30.302 150.5566 -89.9793 30.2863 -59.7353 59.7287 179.9943 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1070 LenP2D= 4332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.01581 0.02640 0.02705 0.04910 0.05725 0.05797 0.07132 0.09485 0.10346 0.15848 0.16001 0.16017 0.16073 0.17316 0.17740 0.29570 0.31956 0.33924 0.34023 0.34592 0.36652 0.38454 0.38474 0.40737 0.56230 1.24478 RFO step: Lambda=-1.36720005D-06. 1 2 3 0.00119149 0.00000191 0.00000000 0.00000236 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.25920 2.93538 2.93536 2.89917 2.76751 2.50487 2.05097 2.05097 2.08791 2.08788 2.08459 2.12228 2.05396 2.12233 2.05406 1.98412 2.51532 2.63786 2.51530 2.63787 1.93563 1.93559 1.91964 1.88512 1.89335 1.89328 3.13683 3.14799 -1.28241 1.31442 1.28252 -1.31463 1.57024 -2.61840 -0.52414 2.61962 -1.56903 0.52524 -1.04649 1.04805 -3.14087 0.00000 0.00039 -0.00001 -0.00001 -0.00008 0.00018 0.00008 0.00015 0.00015 0.00014 0.00015 0.00013 0.00005 -0.00018 0.00003 -0.00016 0.00014 -0.00011 0.00012 -0.00010 0.00012 0.00014 0.00015 -0.00013 -0.00014 -0.00001 -0.00001 -0.00029 -0.00009 0.00000 0.00005 -0.00002 -0.00008 -0.00004 -0.00003 -0.00003 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00057 0.00057 -0.00027 -0.00013 0.00003 -0.00011 -0.00011 -0.00023 -0.00022 -0.00011 0.00031 -0.00068 0.00028 -0.00062 0.00045 -0.00027 0.00019 -0.00026 0.00018 -0.00045 -0.00045 0.00047 0.00027 0.00008 0.00009 -0.00181 -0.00099 0.00009 0.00039 -0.00013 -0.00048 0.00008 -0.00017 -0.00004 0.00008 -0.00017 -0.00004 0.00011 -0.00014 -0.00001 -0.00003 0.00030 -0.00013 -0.00014 -0.00052 0.00041 0.00006 0.00047 0.00047 0.00062 0.00065 0.00043 0.00030 -0.00105 0.00025 -0.00118 0.00093 -0.00096 0.00101 -0.00096 0.00101 0.00135 0.00139 -0.00130 -0.00099 -0.00027 -0.00023 -0.00101 -0.00080 0.00249 0.00312 -0.00261 -0.00289 -0.00043 0.00014 -0.00011 -0.00015 0.00041 0.00017 -0.00048 0.00008 -0.00016 0.00004 0.00028 0.00044 0.00043 -0.00079 0.00028 0.00010 0.00036 0.00036 0.00039 0.00043 0.00032 0.00061 -0.00172 0.00053 -0.00180 0.00138 -0.00123 0.00120 -0.00123 0.00118 0.00090 0.00094 -0.00083 -0.00072 -0.00019 -0.00015 -0.00281 -0.00179 0.00258 0.00351 -0.00274 -0.00337 -0.00035 -0.00003 -0.00015 -0.00007 0.00024 0.00012 -0.00037 -0.00006 -0.00018 0.00001 2.25948 2.93582 2.93579 2.89838 2.76780 2.50497 2.05133 2.05133 2.08830 2.08831 2.08491 2.12289 2.05223 2.12287 2.05226 1.98550 2.51409 2.63906 2.51408 2.63905 1.93654 1.93653 1.91882 1.88440 1.89316 1.89313 3.13402 3.14620 -1.27983 1.31794 1.27977 -1.31800 1.56990 -2.61844 -0.52429 2.61955 -1.56878 0.52537 -1.04686 1.04799 -3.14105 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000122 0.003220 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961263e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 3 4 5 5 5 6 3 4 5 6 4 7 8 9 10 11 1.1955 1.5533 1.5533 1.5342 1.4645 1.3255 1.0853 1.0853 1.1049 1.1049 1.1031 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 3 3 4 4 5 2 4 2 3 2 2 2 9 9 10 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 6 5 6 6 7 7 8 8 9 10 11 10 11 11 121.5978 117.6831 121.6008 117.6891 113.6816 144.1173 151.1384 144.1163 151.1386 110.9037 110.9013 109.9875 108.0093 108.4807 108.4768 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A16 1 6 2 10 -1 179.727 -DE/DX|=|-0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 5 6 5 6 3 3 3 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 7 7 8 8 9 10 11 9 10 11 9 10 11 -73.4767 75.3108 73.4829 -75.3229 89.9683 -150.0235 -30.0308 150.0933 -89.8986 30.0942 -59.9595 60.0486 -179.9587 -DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:5,3,4,6,2,1/E:(2,3)/CRV:2.3,3.3,4.2,6.1/rA:11N1CC3C3CC2HHHHH/rB:;s2;s2s3;s2;s1s2;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.592628 0.000000 3.598449 1.422906 0.000000 3.598443 1.422919 1.301100 0.000000 3.452629 1.511978 2.475622 2.475689 0.000000 1.160364 1.432265 2.529329 2.529328 2.438609 0.000000 4.296309 2.390628 1.060530 2.276544 3.255973 3.330581 0.000000 4.296293 2.390648 2.276510 1.060512 3.256123 3.330576 3.118800 0.000000 3.541350 2.157587 2.993320 3.356827 1.096862 2.711089 3.538098 4.248710 0.000000 3.541234 2.157635 3.356896 2.993498 1.097018 2.711023 4.248727 3.538390 1.773900 0.000000 4.486357 2.191222 2.630244 2.630265 1.097947 3.406805 3.262489 3.262561 1.766063 1.766182 0.000000 6.7366521 3.2532840 2.5644011 -9.89356 -0.89586 -0.84443 -0.67929 -0.59510 -0.54569 -0.51219 -0.43258 -0.39850 -0.37785 -0.34065 -0.32952 -0.29870 -0.29559 -0.27620 -0.24899 -0.06664 -0.00293 -0.00199 0.07412 0.09579 0.11676 0.12562 0.12729 0.13658 0.16997 0.18180 0.18786 0.20309 0.23877 0.24357 0.30185 0.30189 0.30390 0.32131 0.36148 0.37833 0.38216 0.39759 0.43043 0.48552 0.49976 0.49995 0.53532 0.63058 0.63674 0.68461 0.69738 0.86130 0.88325 0.90795 0.97922 1.04208 1.08878 1.09576 1.16147 1.19563 1.28487 1.33847 22.30126 22.54231 22.62638 22.64626 22.65288 31.49931 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 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0.32991 -0.70257 -0.00230 -0.56868 2.10266 0.21287 -0.00007 0.21891 0.00000 0.95589 -0.09480 -0.66500 -0.67946 0.00041 -0.67399 0.00003 -0.07657 0.00001 -0.73581 0.04238 -0.24262 -0.00253 0.68865 1.02502 0.00064 -0.31620 -0.00012 0.00010 -0.19539 -1.79488 0.22709 -0.47949 2.38213 -0.00924 0.37434 0.04362 0.00000 0.50839 -0.06970 -0.06136 -0.14081 -0.00003 0.07591 0.01830 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.16036 0.82967 0.94781 0.72887 1.08561 0.82905 0.82855 0.15513 0.20634 0.21667 1.17404 0.81421 0.74775 0.29707 0.84871 0.90556 0.96500 0.00220 -0.08120 0.04986 1.17428 0.81412 0.75862 0.49223 0.84495 0.84012 0.96288 0.14468 0.15393 0.11469 1.17428 0.81412 0.75862 0.49223 0.84495 0.84011 0.96288 0.14469 0.15394 0.11469 1.17423 0.81423 0.73009 0.70355 0.92606 0.86911 0.93322 0.21606 0.11108 0.24522 1.17461 0.81359 0.78818 0.30401 0.96385 0.79405 0.79062 0.14144 0.24097 0.22334 0.51090 0.19854 0.51091 0.19852 0.51247 0.25590 0.51241 0.25602 0.51201 0.26259 4.2669 -0.3574 0.0002 4.2819 -42.7867 -34.0674 -31.6407 2.1690 0.0003 -0.0006 -6.6218 2.0975 4.5243 2.1690 0.0003 -0.0006 21.0600 6.1941 0.0002 -0.5088 1.3653 -0.0002 3.2612 6.1097 -0.0008 -0.0008 -467.0038 -215.7618 -74.6129 12.4231 -0.0024 3.0394 -0.0046 0.0001 -0.0012 -99.1516 -71.0501 -42.6705 -0.0012 -0.0019 9.7044 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:5,3,4,6,2,1/E:(2,3)/CRV:2.3,3.3,4.2,6.1/rA:11N1CC3C3CC2HHHHH/rB:;s2;s2s3;s2;s1s2;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.660007 0.000000 3.652668 1.553336 0.000000 3.653879 1.553326 1.325523 0.000000 3.561753 1.534172 2.695141 2.695172 0.000000 1.195517 1.464505 2.582895 2.582968 2.510644 0.000000 4.320448 2.514486 1.085326 2.335552 3.480582 3.370361 0.000000 4.322936 2.514471 2.335553 1.085326 3.480639 3.370495 3.226556 0.000000 3.664317 2.187242 3.214702 3.564188 1.104875 2.794897 3.763882 4.464715 0.000000 3.666699 2.187199 3.563900 3.214177 1.104858 2.795520 4.464486 3.763180 1.787817 0.000000 4.573551 2.174284 2.806508 2.806833 1.103118 3.449853 3.475143 3.475783 1.791733 1.791675 0.000000 5.8025095 3.1833278 2.3945130 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1065 LenP2D= 4297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.18D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -247.683394382770 -247.704239094778 -0.020844712009 -247.746538516460 -0.042299421682 -247.602405887467 0.144132628993 -247.776457913581 -0.174052026114 -247.787444736458 -0.010986822877 -247.787483696051 -0.000038959593 -247.787487589115 -0.000003893064 -247.787505181319 -0.000017592204 -247.787505188288 -0.000000006969 -247.787505193731 -0.000000005443 -247.787505200938 -0.000000007206 -247.787505202401 -0.000000001464 -247.787505202460 -0.000000000059 -247.787505202468 -0.000000000007 -247.787505202 15 2.472753907760e+02 -9.693748577412e+02 2.775642244861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67874702e+00 -1.40600995e-01 7.79025538e-05 1 2 3 4 5 6 7 8 9 10 11 7 6 6 6 6 6 1 1 1 1 1 -0.074526409 0.010435064 -0.000000469 -0.054527154 -0.093639767 -0.000003198 0.042040348 0.053986424 0.043644175 0.042033114 0.053978950 -0.043619075 -0.011211845 -0.025978468 -0.000089891 0.048771665 -0.000846084 0.000002249 0.004884126 0.003542027 0.015665142 0.004889103 0.003545765 -0.015678587 -0.003133205 -0.005037939 0.004096205 -0.003090640 -0.004999796 -0.004014301 0.003870898 0.005013824 -0.000002250 0.093639767 0.032315399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -247.813590275294 -247.814587013929 -0.000996738635 -247.814593291047 -0.000006277118 -247.814601502280 -0.000008211233 -247.814608285523 -0.000006783243 -247.814608946184 -0.000000660661 -247.814645826034 -0.000036879850 -247.814645809979 0.000000016054 -247.814645836093 -0.000000026113 -247.814645839508 -0.000000003415 -247.814645841835 -0.000000002327 -247.814645841966 -0.000000000131 -247.814645841971 -0.000000000006 -247.814645842 13 2.464894689576e+02 -9.546036127224e+02 2.707209709234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 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 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 -14.009723 -9.981312 -9.954719 -9.954008 -9.942788 -9.905625 -0.848066 -0.822190 -0.677710 -0.587018 -0.537861 -0.497857 -0.423757 -0.389668 -0.378832 -0.341987 -0.320624 -0.299992 -0.287942 -0.261434 -0.257397 -0.068915 -0.015901 -0.012342 0.060628 0.084003 0.096994 0.107694 0.115747 0.138513 0.160443 0.165676 0.175860 0.212592 0.224874 0.238557 0.278839 0.288756 0.296681 0.314944 0.344684 0.376069 0.377364 0.389108 0.395262 0.421078 0.480424 0.491790 0.534695 0.595438 0.627966 0.648467 0.689395 0.827707 0.851013 0.899170 0.937473 1.047190 1.080438 1.084088 1.127686 1.166666 1.259338 1.320600 22.300057 22.485486 22.606742 22.618571 22.623831 31.487119 22.048010 15.961116 15.953308 15.958272 15.948936 15.956481 1.736681 2.101130 1.474863 1.537610 1.300127 1.159416 1.238866 0.974031 1.132395 1.342648 1.245940 1.877425 1.483311 1.355271 1.458900 1.302239 1.760354 1.792291 1.357656 1.167301 1.521709 1.165871 1.418722 1.082858 1.096447 0.942638 0.967406 1.174057 1.395376 1.161429 1.777924 1.268557 1.308824 1.522403 2.285402 1.409668 1.591173 1.466932 1.455218 2.520550 1.680183 1.480205 1.929090 2.117961 2.121253 3.240557 1.767354 4.082331 2.937887 3.195365 3.166221 3.030447 2.554413 2.616651 2.861238 2.657736 2.842285 3.886068 57.410582 57.386496 57.395539 57.407175 57.390199 80.061167 2.464894689576D+02 PT203S 2017-07-21T21:08:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C H H H H H 0.011965 0.276802 -0.300489 -0.300505 -0.722835 -0.234649 0.290557 0.290564 0.231621 0.231562 0.225408 0.00000 -9.90562 -0.84807 -0.82219 -0.67771 -0.58702 -0.53786 -0.49786 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0.39289 -0.27844 -0.01512 2.36538 0.27282 0.28791 -0.00215 0.47991 -0.07689 -0.03051 -0.13086 0.00005 -0.08801 0.01572 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.16044 0.82963 0.95355 0.74890 1.05225 0.82569 0.83021 0.16673 0.21854 0.23460 1.17429 0.81432 0.73539 0.43109 0.80520 0.86733 0.92783 0.00515 -0.06355 0.12041 1.17446 0.81416 0.76258 0.52315 0.80364 0.81294 0.95224 0.16419 0.15788 0.09141 1.17446 0.81416 0.76258 0.52316 0.80371 0.81290 0.95223 0.16423 0.15787 0.09140 1.17425 0.81431 0.72784 0.71398 0.93052 0.84951 0.93273 0.21575 0.10978 0.23267 1.17469 0.81373 0.79178 0.33239 0.94128 0.78447 0.77662 0.11057 0.24123 0.22117 0.50033 0.22619 0.50033 0.22620 0.50816 0.25797 0.50817 0.25798 0.50868 0.26535 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C H H H H H -0.020541 0.182551 -0.256660 -0.256708 -0.701334 -0.187937 0.273475 0.273469 0.233872 0.233844 0.225967 0.00000 1.72740682e+00 -2.13606355e-01 -1.02494386e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3906 -0.5429 -0.0026 4.4241 -43.2649 -33.5300 -31.7825 2.9347 0.0070 -0.0008 -7.0724 2.6625 4.4099 2.9347 0.0070 -0.0008 18.9532 3.5648 -0.0093 0.0929 0.2585 -0.0283 3.4070 6.3510 -0.0025 0.0032 -479.2586 -244.5064 -76.2164 13.6644 0.1409 3.8803 -0.0150 0.0778 -0.0104 -106.0836 -73.1332 -46.3846 -0.0251 0.0262 11.0009 0 -247.8146458 7.671E-9 1.919E-4 -5.2581872,1.9795033,3.2786839,2.1818587,0.0052136,-0.0006175 C01 [X(C5H5N1)] 1.7274068 -0.2136064 -0.0010249 @ -0.000406938 -0.000018018 -0.000095260 0.000420743 -0.000506323 -0.000078032 -0.000128621 0.000144366 -0.000102226 -0.000115824 0.000122971 0.000097692 -0.000133289 0.000354939 -0.000006470 0.000283207 0.000306037 0.000186377 0.000017753 -0.000055578 0.000184675 0.000026996 -0.000057632 -0.000180994 -0.000045670 -0.000160416 0.000060024 -0.000054215 -0.000171602 -0.000068227 0.000135859 0.000041256 0.000002439 74.06020000000001 AuxInfo=1/0/N:5,3,4,6,2,1/E:(2,3)/CRV:2.3,3.3,4.2,6.1/rA:11N1CC3C3CC2HHHHH/rB:;s2;s2s3;s2;s1s2;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000145078 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 74.06020000000001 0 1 AuxInfo=1/0/N:5,3,4,6,2,1/E:(2,3)/CRV:2.3,3.3,4.2,6.1/rA:11N1CC3C3CC2HHHHH/rB:;s2;s2s3;s2;s1s2;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16844.inp" -scrdir="/scratch/" chk=000145078-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145078 1 2 3 4 5 6 7 8 9 10 11 14 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 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 (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| 0.000506 0.000190 0.003864 0.001781 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.328431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 189.5785023905 70 164 70 21 21 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:5,3,4,6,2,1/E:(2,3)/CRV:2.3,3.3,4.2,6.1/rA:11N1CC3C3CC2HHHHH/rB:;s2;s2s3;s2;s1s2;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.660007 0.000000 3.652668 1.553336 0.000000 3.653879 1.553327 1.325523 0.000000 3.561753 1.534172 2.695141 2.695173 0.000000 1.195517 1.464505 2.582895 2.582969 2.510644 0.000000 4.320449 2.514487 1.085326 2.335552 3.480583 3.370361 0.000000 4.322936 2.514471 2.335554 1.085326 3.480639 3.370495 3.226556 0.000000 3.664317 2.187241 3.214701 3.564188 1.104875 2.794897 3.763883 4.464715 0.000000 3.666699 2.187199 3.563900 3.214177 1.104858 2.795521 4.464486 3.763180 1.787817 0.000000 4.573552 2.174285 2.806508 2.806833 1.103118 3.449854 3.475144 3.475783 1.791733 1.791675 0.000000 C5H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:5,3,4,6,2,1/E:(2,3)/CRV:2.3,3.3,4.2,6.1/rA:11N1CC3C3CC2HHHHH/rB:;s2;s2s3;s2;s1s2;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;; 5.8025080 3.1833270 2.3945126 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= 1081 NPrTT= 5601 LenC2= 1065 LenP2D= 4297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.18D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -247.723739861182 -247.723780946355 -0.000041085173 -247.767694792791 -0.043913846435 -247.682788503637 0.084906289154 -247.809168688099 -0.126380184462 -247.814562928018 -0.005394239919 -247.814611504860 -0.000048576842 -247.814613351322 -0.000001846463 -247.814648300698 -0.000034949376 -247.814648217054 0.000000083645 -247.814648322779 -0.000000105725 -247.814648325223 -0.000000002444 -247.814648326996 -0.000000001773 -247.814648327753 -0.000000000757 -247.814648327754 -0.000000000002 -247.814648328 15 2.464894530427e+02 -9.546035321846e+02 2.707209284237e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 939524096 MDV= 936401014 LenX= 936401014 LenY= 936395673 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3986368. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.86D-15 2.78D-09 XBig12= 1.06D+02 6.25D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.86D-15 2.78D-09 XBig12= 1.06D+02 2.57D+00. 33 vectors produced by pass 2 Test12= 2.86D-15 2.78D-09 XBig12= 7.82D-01 1.57D-01. 33 vectors produced by pass 3 Test12= 2.86D-15 2.78D-09 XBig12= 5.81D-04 6.94D-03. 20 vectors produced by pass 4 Test12= 2.86D-15 2.78D-09 XBig12= 7.55D-08 4.35D-05. 4 vectors produced by pass 5 Test12= 2.86D-15 2.78D-09 XBig12= 3.85D-12 4.92D-07. 1 vectors produced by pass 6 Test12= 2.86D-15 2.78D-09 XBig12= 2.53D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 157 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.020 4.556 47.190 0.023 -0.009 45.827 128.746 6.560 68.973 0.113 -0.033 91.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT120S 2017-07-21T21:09:13.000+02:00 -14.00972 -9.98131 -9.95472 -9.95401 -9.94279 -9.90562 -0.84807 -0.82219 -0.67771 -0.58702 -0.53786 -0.49786 -0.42376 -0.38967 -0.37883 -0.34199 -0.32062 -0.29999 -0.28794 -0.26143 -0.25740 -0.06892 -0.01590 -0.01234 0.06063 0.08400 0.09699 0.10769 0.11575 0.13851 0.16044 0.16568 0.17586 0.21259 0.22487 0.23855 0.27884 0.28876 0.29668 0.31494 0.34468 0.37607 0.37737 0.38911 0.39526 0.42108 0.48042 0.49179 0.53470 0.59543 0.62796 0.64847 0.68941 0.82771 0.85101 0.89917 0.93747 1.04719 1.08044 1.08409 1.12769 1.16667 1.25933 1.32060 22.30006 22.48549 22.60674 22.61857 22.62383 31.48712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C H H H H H -0.020544 0.182537 -0.256661 -0.256709 -0.701321 -0.187928 0.273476 0.273470 0.233871 0.233843 0.225965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C -0.020544 0.182537 0.016814 0.016761 -0.007641 -0.187928 0.00000 -1.73060420e+00 1.85872597e-01 1.81389538e-05 6.50200622e+01 4.55584132e+00 4.71900460e+01 2.27934871e-02 -9.11472629e-03 4.58269972e+01 -14.3276 -10.1108 -6.4147 0.0006 0.0006 0.0010 153.6882 172.3829 221.0567 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 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 153.6529 172.3824 221.0562 344.3367 351.0675 548.8132 558.4179 628.8027 668.2138 750.9169 818.7429 907.8622 968.7787 985.6862 1067.2182 1160.0894 1212.4612 1389.7800 1466.6228 1471.4304 1646.0994 2174.3354 2987.2262 3081.3402 3100.0298 3232.5589 3286.2024 1.0464 5.3216 3.9278 2.3537 2.7571 5.0530 4.0516 1.6894 2.9512 3.7535 1.4606 1.3558 1.4850 1.4606 1.5734 4.1131 5.4151 1.1995 1.0442 1.0511 5.1583 12.6311 1.0354 1.1000 1.1002 1.0862 1.1504 0.0146 0.0932 0.1131 0.1644 0.2002 0.8967 0.7444 0.3936 0.7764 1.2470 0.5769 0.6584 0.8212 0.8361 1.0558 3.2614 4.6902 1.3651 1.3234 1.3409 8.2350 35.1841 5.4436 6.1533 6.2293 6.6874 7.3196 0.2549 2.0514 0.1416 1.7931 4.9244 2.0169 8.2549 80.1396 46.3216 0.0066 0.0884 6.4686 1.6395 25.7125 1.5364 23.6309 6.6085 12.5280 11.3564 13.5293 21.5073 14.7858 20.1922 19.4996 17.7538 3.4284 0.1645 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.01 0.02 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 0.02 0.02 -0.04 0.02 -0.49 -0.11 0.29 0.49 0.11 0.29 0.00 0.00 -0.57 0.10 0.38 0.00 -0.01 -0.18 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.26 -0.11 0.00 -0.01 -0.14 0.00 -0.30 0.07 0.00 -0.30 0.08 0.00 0.37 -0.20 0.00 0.37 -0.20 0.00 0.29 0.12 0.00 0.00 0.00 0.26 0.00 0.00 -0.20 0.21 -0.04 0.03 -0.21 0.04 0.03 0.00 0.00 0.02 0.00 0.00 -0.22 0.53 -0.10 0.12 -0.53 0.10 0.12 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