Gaussian 09 GINC-KIMIK2019 CBGUSER 000189183 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:11,10,8,9,4,6,7,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3/rA:24NC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s2;s2;s6;s7;s8s9;s1;s3;s3;s4;s5;s6;s7;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14670.inp" -scrdir="/scratch/" chk=000189183.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 000189183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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 R24 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 11 3 11 18 5 6 7 4 12 13 5 14 15 8 16 9 17 10 19 10 20 21 22 23 24 1.498 1.489 1.027 1.472 1.4049 1.4066 1.5027 1.1178 1.1125 1.338 1.0938 1.0924 1.3974 1.0884 1.3962 1.088 1.398 1.0888 1.3992 1.0887 1.0876 1.1028 1.1029 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 5 5 6 1 1 1 4 4 12 3 3 5 2 2 4 2 2 8 2 2 9 6 6 10 7 7 10 8 8 9 1 1 1 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 18 18 6 7 7 4 12 13 12 13 13 5 14 14 4 15 15 8 16 16 9 17 17 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 111.4536 109.143 109.0357 121.2043 119.3832 119.4098 109.0945 107.8229 113.2328 108.607 111.6496 106.2366 122.9394 114.7392 122.301 123.5736 114.6877 121.7337 120.1385 119.9296 119.9309 120.1398 119.9315 119.9271 120.2637 119.784 119.9523 120.2521 119.8505 119.8974 119.7946 120.1289 120.0764 109.5074 108.4361 115.2065 106.85 108.1629 108.3608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 18 18 18 3 3 3 18 18 18 6 6 7 7 5 5 7 7 5 5 6 6 1 1 12 12 13 13 3 3 14 14 2 2 16 16 2 2 17 17 6 6 19 19 7 7 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 12 13 4 12 13 22 23 24 22 23 24 4 15 4 15 8 16 8 16 9 17 9 17 5 14 5 14 5 14 2 15 2 15 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 -177.8765 64.3503 -52.8841 -57.3884 -175.1615 67.604 -63.222 -179.4696 58.9363 176.2269 59.9792 -61.6148 40.9744 -139.828 -139.6347 39.5629 179.6302 -0.0209 0.2394 -179.4117 -179.8517 0.6052 -0.4497 -179.9929 145.3077 -36.3031 -97.4143 80.9748 19.3969 -162.2139 178.2624 -0.8804 -0.0068 -179.1496 0.0594 -179.9539 179.7105 -0.3028 0.3624 -179.6629 179.9056 -0.1197 -0.1501 179.8902 179.8633 -0.0965 -0.0612 179.8986 179.9642 -0.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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= 3931 LenP2D= 13563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.03D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00281 0.00409 0.00521 0.01644 0.01735 0.01789 0.02018 0.02059 0.02070 0.02086 0.02105 0.02113 0.02120 0.02124 0.02134 0.02910 0.05024 0.06495 0.06743 0.07318 0.09943 0.11977 0.13137 0.15460 0.15994 0.16000 0.16000 0.16004 0.16008 0.16026 0.16068 0.16109 0.16281 0.21318 0.21998 0.22012 0.22019 0.22502 0.23351 0.23645 0.25331 0.31853 0.32293 0.32555 0.32629 0.33360 0.33386 0.33855 0.34136 0.34507 0.34794 0.34957 0.34971 0.35036 0.35085 0.35462 0.36219 0.41612 0.41691 0.43401 0.44999 0.45548 0.46087 0.48441 0.59018 RFO step: Lambda=-4.94288824D-08. 1 2 3 0.00194378 0.00000185 0.00000000 0.00000136 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.79624 2.78462 1.94186 2.79321 2.69338 2.69070 2.85552 2.09987 2.11641 2.57706 2.07613 2.08145 2.66251 2.07041 2.66712 2.07398 2.67709 2.07130 2.67114 2.07091 2.07047 2.09064 2.08690 2.11328 2.00683 1.94490 1.96992 2.15045 2.07416 2.05857 1.93192 1.86461 1.98192 1.90839 1.91693 1.85680 2.16642 2.00065 2.11607 2.22192 2.00895 2.05231 2.10920 2.09200 2.08198 2.11666 2.07726 2.08926 2.10296 2.08936 2.09087 2.09541 2.09222 2.09555 2.08355 2.09899 2.10064 1.91108 1.91313 1.99942 1.87592 1.87414 1.88599 3.03465 0.95842 -1.08302 -0.97866 -3.05489 1.18685 -1.10253 3.12680 1.00367 2.92305 0.86920 -1.25393 0.00170 3.13989 -3.14133 -0.00315 3.13785 -0.00361 -0.00232 3.13941 -3.13885 0.00239 0.00137 -3.14057 2.20876 -0.92273 -2.02487 1.12682 0.00649 -3.12501 3.13101 -0.00711 -0.02133 3.12375 0.00175 -3.14091 -3.13998 0.00054 0.00016 -3.14142 -3.14108 0.00053 -0.00016 3.14044 -3.14069 -0.00008 -0.00078 -3.14138 3.14079 0.00019 -0.00010 -0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00003 -0.00002 -0.00028 0.00007 0.00002 -0.00011 0.00006 0.00008 0.00002 0.00005 0.00004 -0.00010 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00022 0.00004 0.00009 0.00001 -0.00010 0.00029 -0.00004 0.00003 -0.00014 0.00003 -0.00021 0.00012 0.00004 -0.00015 0.00010 0.00008 -0.00018 0.00003 -0.00004 0.00002 0.00007 -0.00005 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00005 0.00012 0.00002 0.00007 -0.00010 -0.00006 -0.00032 -0.00029 -0.00002 -0.00007 -0.00004 0.00023 0.00025 0.00013 0.00010 -0.00009 -0.00021 -0.00024 0.00041 0.00039 0.00050 0.00048 0.00025 0.00038 0.00017 0.00030 -0.00022 -0.00024 -0.00014 -0.00015 0.00196 0.00139 0.00200 0.00143 0.00168 0.00111 -0.00072 -0.00070 -0.00010 -0.00008 -0.00007 -0.00009 -0.00020 -0.00022 0.00001 -0.00013 0.00003 -0.00011 -0.00006 -0.00017 -0.00004 -0.00015 0.00009 0.00020 0.00023 0.00034 -0.00026 -0.00013 -0.00006 0.00009 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00017 0.00006 0.00015 -0.00002 0.00002 0.00000 0.00007 0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00008 0.00011 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00003 0.00015 -0.00011 0.00000 -0.00006 0.00005 -0.00004 -0.00023 -0.00025 -0.00021 0.00020 0.00018 0.00021 -0.00003 0.00002 0.00015 -0.00042 -0.00037 -0.00024 -0.00004 0.00006 -0.00020 -0.00010 -0.00013 -0.00030 0.00002 -0.00015 0.00012 0.00021 -0.00003 0.00006 0.00109 0.00111 0.00115 0.00117 0.00106 0.00108 0.00000 -0.00010 -0.00002 -0.00013 -0.00001 0.00003 0.00016 0.00020 0.00002 0.00014 -0.00007 0.00006 0.00000 0.00008 -0.00004 0.00004 0.00000 -0.00008 -0.00013 -0.00021 -0.00037 -0.00016 -0.00008 -0.00020 0.00007 0.00003 -0.00011 0.00010 0.00006 0.00002 0.00004 0.00003 -0.00007 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00014 0.00029 0.00019 0.00007 0.00003 -0.00010 0.00036 -0.00002 0.00004 -0.00016 0.00000 -0.00026 0.00009 -0.00004 -0.00004 0.00010 0.00003 -0.00013 0.00004 -0.00004 0.00000 0.00006 -0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00000 -0.00005 0.00005 -0.00004 -0.00003 0.00008 0.00009 0.00001 0.00002 0.00001 -0.00005 -0.00010 -0.00054 -0.00054 -0.00023 0.00013 0.00013 0.00044 0.00022 0.00014 0.00025 -0.00051 -0.00058 -0.00048 0.00037 0.00045 0.00030 0.00038 0.00012 0.00008 0.00019 0.00015 -0.00010 -0.00003 -0.00016 -0.00009 0.00305 0.00250 0.00315 0.00260 0.00274 0.00219 -0.00072 -0.00080 -0.00013 -0.00021 -0.00008 -0.00006 -0.00004 -0.00002 0.00003 0.00001 -0.00004 -0.00006 -0.00006 -0.00009 -0.00008 -0.00011 0.00009 0.00012 0.00010 0.00013 2.79587 2.78446 1.94178 2.79301 2.69345 2.69073 2.85541 2.09997 2.11647 2.57709 2.07617 2.08148 2.66244 2.07043 2.66711 2.07399 2.67713 2.07130 2.67112 2.07090 2.07046 2.09067 2.08689 2.11331 2.00698 1.94519 1.97011 2.15052 2.07419 2.05847 1.93228 1.86459 1.98196 1.90823 1.91692 1.85654 2.16651 2.00061 2.11603 2.22202 2.00898 2.05219 2.10924 2.09196 2.08198 2.11673 2.07722 2.08924 2.10300 2.08937 2.09082 2.09542 2.09218 2.09559 2.08351 2.09895 2.10072 1.91117 1.91314 1.99945 1.87594 1.87409 1.88589 3.03411 0.95788 -1.08325 -0.97853 -3.05476 1.18729 -1.10231 3.12694 1.00392 2.92255 0.86861 -1.25441 0.00207 3.14034 -3.14103 -0.00276 3.13797 -0.00353 -0.00213 3.13956 -3.13895 0.00236 0.00121 -3.14066 2.21182 -0.92023 -2.02172 1.12942 0.00923 -3.12282 3.13029 -0.00791 -0.02145 3.12353 0.00167 -3.14097 -3.14002 0.00052 0.00018 -3.14141 -3.14113 0.00047 -0.00022 3.14035 -3.14077 -0.00019 -0.00069 -3.14126 3.14090 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000013 0.006741 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163437e-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 R24 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 11 3 11 18 5 6 7 4 12 13 5 14 15 8 16 9 17 10 19 10 20 21 22 23 24 1.4797 1.4736 1.0276 1.4781 1.4253 1.4239 1.5111 1.1112 1.12 1.3637 1.0986 1.1015 1.4089 1.0956 1.4114 1.0975 1.4167 1.0961 1.4135 1.0959 1.0956 1.1063 1.1043 1.1183 -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 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 3 3 11 5 5 6 1 1 1 4 4 12 3 3 5 2 2 4 2 2 8 2 2 9 6 6 10 7 7 10 8 8 9 1 1 1 22 22 23 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 18 18 6 7 7 4 12 13 12 13 13 5 14 14 4 15 15 8 16 16 9 17 17 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 114.9831 111.4346 112.8682 123.2119 118.8407 117.9474 110.6907 106.8344 113.5558 109.343 109.8317 106.3869 124.1268 114.6286 121.242 127.3066 115.1041 117.589 120.8485 119.8629 119.2886 121.2759 119.0182 119.7059 120.4909 119.7113 119.7978 120.0583 119.8756 120.0661 119.3789 120.2631 120.358 109.4968 109.6141 114.5585 107.4825 107.3804 108.0593 -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 11 11 11 18 18 18 3 3 3 18 18 18 6 6 7 7 5 5 7 7 5 5 6 6 1 1 12 12 13 13 3 3 14 14 2 2 16 16 2 2 17 17 6 6 19 19 7 7 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 12 13 4 12 13 22 23 24 22 23 24 4 15 4 15 8 16 8 16 9 17 9 17 5 14 5 14 5 14 2 15 2 15 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 173.8728 54.9135 -62.0525 -56.073 -175.0323 68.0017 -63.1702 179.1525 57.5063 167.4786 49.8013 -71.8449 0.0976 179.9025 -179.9851 -0.1802 179.7853 -0.2069 -0.1327 179.8751 -179.843 0.1369 0.0787 -179.9414 126.5528 -52.8685 -116.0166 64.5621 0.3717 -179.0496 179.3934 -0.4072 -1.2219 178.9775 0.1 -179.9611 -179.9077 0.0312 0.0089 -179.99 -179.9709 0.0302 -0.0092 179.9341 -179.9481 -0.0048 -0.0447 -179.988 179.9543 -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 0 134.1137 AuxInfo=1/0/N:11,10,8,9,4,6,7,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3/rA:24NC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s2;s2;s6;s7;s8s9;s1;s3;s3;s4;s5;s6;s7;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856613 0.000000 1.497987 3.873288 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6.762337 5.298513 4.335905 2.453071 2.447142 1.416655 1.413509 0.000000 1.473556 6.253547 2.490523 3.805959 4.895576 6.766135 7.341381 8.156903 8.644171 9.009791 0.000000 2.092048 4.542072 1.111201 2.151845 3.225510 5.076698 5.659572 6.466399 6.937531 7.289106 2.675303 0.000000 2.183669 4.134932 1.119957 2.164703 2.657196 5.075037 4.962299 6.436788 6.352475 6.990714 2.837850 1.786414 0.000000 2.730069 2.839332 2.207721 1.098641 2.149627 2.835333 4.237862 4.205498 5.259045 5.252500 4.106268 2.580427 3.119066 0.000000 3.866726 2.186197 2.735426 2.112878 1.101457 3.496723 2.644077 4.651127 4.054204 4.882102 4.985813 3.457196 2.376460 3.104901 0.000000 4.817481 2.187887 4.261207 2.807173 2.795147 1.095614 3.440151 2.166986 3.920578 3.439737 6.247842 4.640535 4.954792 2.188542 3.873089 0.000000 6.092765 2.178980 5.043186 4.053672 2.690186 3.436494 1.097504 3.912960 2.175248 3.439597 7.299867 5.703585 4.731088 4.730137 2.363510 4.349642 0.000000 1.027588 4.727882 2.087290 2.666791 3.559553 5.205542 5.796992 6.526828 7.012141 7.332872 2.098615 2.968608 2.556590 2.964655 3.806972 4.792906 5.866154 0.000000 7.248649 3.454271 6.668949 5.168545 4.723009 2.171944 3.911538 1.096085 3.436989 2.179813 8.700625 7.062309 7.227368 4.673690 5.621958 2.488181 5.009042 7.096329 0.000000 8.163463 3.459419 7.205489 5.949315 4.673782 3.920913 2.175732 3.439107 1.095876 2.179697 9.496147 7.812981 7.088800 6.288080 4.724720 5.016452 2.501122 7.872779 4.346199 0.000000 8.634107 3.954235 7.850204 6.377603 5.431499 3.445264 3.441958 2.184451 2.182631 1.095645 10.080822 8.361312 8.085900 6.276328 5.956332 4.341687 4.346501 8.374833 2.513523 2.516284 0.000000 2.117428 6.650546 2.777355 4.114136 5.302298 7.081334 7.797884 8.479319 9.090290 9.397839 1.106320 2.494363 3.239854 4.302185 5.455238 6.482562 7.797724 2.989832 8.969838 9.973079 10.465965 0.000000 2.117417 6.955811 3.430501 4.575936 5.679213 7.359997 8.068707 8.713632 9.324107 9.617113 1.104339 3.685586 3.830749 4.726863 5.832214 6.778134 8.075019 2.396019 9.186052 10.192171 10.663612 1.782575 0.000000 2.189009 6.552873 2.817497 4.241886 5.120937 7.265680 7.483970 8.656276 8.844266 9.371694 1.118302 3.065352 2.708833 4.775644 4.965581 6.887403 7.276873 2.606845 9.302853 9.607438 10.457643 1.792674 1.798848 0.000000 4.0355521 0.3758096 0.3524177 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= 134 134 134 134 134 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 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= 3923 LenP2D= 13505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.00D-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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.766180647083 -442.840122347461 -0.073941700378 -442.956228148513 -0.116105801051 -442.958029660189 -0.001801511676 -442.960575193678 -0.002545533489 -442.960645342984 -0.000070149306 -442.960658820970 -0.000013477986 -442.960706160603 -0.000047339633 -442.960706123030 0.000000037573 -442.960706301295 -0.000000178265 -442.960706329146 -0.000000027850 -442.960706331018 -0.000000001872 -442.960706331259 -0.000000000242 -442.960706331284 -0.000000000025 -442.960706331273 0.000000000011 -442.960706331 15 4.409731579711e+02 -2.102045114727e+03 6.813794044521e+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= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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. -2.21892493e-01 -3.06393049e-01 3.99339746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006368232 -0.015520582 0.000174498 -0.008922536 -0.005211781 0.001125892 -0.006476514 0.008434209 -0.008855553 -0.019646232 0.002053833 -0.000749237 0.019497581 -0.004167591 0.005183188 -0.001948229 0.006712554 -0.000720230 0.001212709 -0.004590814 0.001959066 0.000910390 0.010452970 0.000896178 0.007456860 -0.007472501 -0.002523740 0.010320096 0.002431909 -0.000942546 0.001697914 0.012639781 -0.008881204 -0.001947557 0.003196682 0.003445263 0.001339405 -0.001815339 0.002500936 0.002057720 0.001664782 -0.002300706 -0.004936949 -0.005204701 -0.000301166 -0.003906641 0.002427428 0.001977322 -0.002116507 -0.005300373 -0.000745151 0.003118089 0.003927234 0.002388369 0.001400674 0.004697873 0.001090027 0.003708979 -0.003244702 -0.001186357 0.005390439 0.001561849 -0.000065533 0.000496319 -0.001235354 -0.001370551 -0.001804028 0.000497549 0.000874601 -0.000533752 -0.006934917 0.007026633 0.019646232 0.005813847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.968767801879 -442.968788134616 -0.000020332737 -442.968788103135 0.000000031481 -442.968788230677 -0.000000127541 -442.968788237888 -0.000000007211 -442.968788239590 -0.000000001703 -442.968788239657 -0.000000000067 -442.968788239680 -0.000000000023 -442.968788239678 0.000000000002 -442.968788240 9 4.405667854933e+02 -2.090915380924e+03 6.760289062029e+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= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.977772 -9.922136 -9.915478 -9.909593 -9.905336 -9.905092 -9.904553 -9.903818 -9.903503 -9.902966 -9.900680 -0.816169 -0.776545 -0.718351 -0.674104 -0.671094 -0.619088 -0.572862 -0.549046 -0.534991 -0.494584 -0.462477 -0.436200 -0.411619 -0.407625 -0.393565 -0.379683 -0.376801 -0.369456 -0.346893 -0.333491 -0.329100 -0.324135 -0.314169 -0.296935 -0.292472 -0.262024 -0.224798 -0.195326 -0.164112 -0.063732 -0.035316 0.015781 0.074223 0.095939 0.105633 0.110120 0.110229 0.121177 0.129882 0.134126 0.139988 0.141588 0.156757 0.170954 0.175523 0.186579 0.197575 0.209694 0.218101 0.224381 0.236928 0.249475 0.258608 0.269192 0.273658 0.283538 0.295452 0.297915 0.317186 0.321426 0.329591 0.342379 0.349071 0.352213 0.367869 0.372884 0.373771 0.378831 0.396464 0.404132 0.412180 0.427971 0.431828 0.439474 0.456322 0.460924 0.478809 0.492557 0.537888 0.552625 0.565725 0.585857 0.604780 0.623596 0.648025 0.665942 0.693769 0.721750 0.735275 0.763070 0.828706 0.861405 0.890968 0.910812 0.936248 0.952313 0.961483 0.977727 1.005126 1.022897 1.038690 1.063711 1.080822 1.098549 1.126175 1.143758 1.178787 1.205230 1.277087 1.293005 1.326075 1.427557 1.465611 1.494926 22.296661 22.482215 22.537797 22.556097 22.563855 22.621601 22.659475 22.690922 22.748133 22.779214 31.486200 22.049996 15.958634 15.955409 15.958814 15.955746 15.955651 15.956356 15.954668 15.954983 15.954805 15.955517 1.761412 1.490620 1.551455 1.586596 1.599574 1.563595 1.503696 1.398343 1.497080 1.292320 0.984250 1.215716 1.289924 1.308688 1.257966 1.268579 1.194212 1.188238 1.137716 1.218239 1.076066 1.164696 1.261765 1.466600 1.340023 1.071546 1.130055 1.227409 1.626434 1.371686 1.372369 1.493188 1.066008 1.210725 1.148654 1.289676 1.459680 1.223194 1.201804 1.146542 1.310167 1.162392 1.149108 1.127914 0.999675 1.257395 1.205073 1.332156 1.721673 1.061536 1.158571 1.310218 1.180173 1.315278 1.331546 1.403289 1.189064 1.437908 1.215424 1.419580 1.416942 1.457259 2.101057 1.578573 1.619227 1.651190 1.854302 1.850341 1.507353 1.890435 1.867003 2.391922 1.898348 2.048876 1.920510 1.958236 1.589187 1.532927 2.235711 2.158901 2.121383 2.210643 2.482994 2.826943 2.726635 2.000931 2.291037 2.377524 2.400578 2.443500 2.448258 2.975086 2.951928 2.921401 2.979734 2.988318 2.887284 2.982432 2.887216 2.627221 3.024524 2.669179 2.744051 2.698502 2.603003 2.588884 2.553222 2.667573 2.886649 2.708871 2.729215 2.849569 3.153513 3.046822 57.409599 57.404438 57.398354 57.405682 57.403574 57.397515 57.390134 57.396316 57.396668 57.379062 80.073907 4.405667854933D+02 PT828.500S 2017-10-24T17:28:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C H H H H H H H H H H H H H -0.293103 0.431203 -0.438255 -0.198749 -0.332522 -0.411602 -0.413684 -0.235649 -0.228935 -0.245341 -0.640636 0.220502 0.197451 0.272590 0.233242 0.248927 0.240952 0.251516 0.228270 0.228260 0.231882 0.228234 0.228257 0.197192 0.00000 -9.90509 -9.90455 -9.90382 -9.90350 -9.90297 -9.90068 -0.81617 -0.77655 -0.71835 -0.67410 -0.67109 -0.61909 -0.57286 -0.54905 -0.53499 -0.49458 -0.46248 -0.43620 -0.41162 -0.40762 -0.39357 -0.37968 -0.37680 -0.36946 -0.34689 -0.33349 -0.32910 -0.32414 -0.31417 -0.29694 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-0.23125 -1.56038 0.32968 0.53049 0.37266 -0.58716 0.01993 -0.05473 0.26507 -0.04482 0.07202 -0.12471 -0.05060 -0.12430 -0.00839 -0.02906 -0.12917 0.01141 -0.11247 0.05319 0.03632 0.01524 -0.00593 0.00422 0.02054 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 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 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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0.73237 0.65789 0.86207 0.89233 0.88121 0.07842 0.17754 0.16708 1.17444 0.81404 0.75409 0.50636 0.90253 0.92865 0.74913 0.00398 0.11645 0.23510 1.17442 0.81400 0.75653 0.51538 0.91096 0.92551 0.76780 0.03716 0.17192 0.26409 1.17438 0.81403 0.75130 0.55826 0.92707 0.91861 0.76664 0.11751 0.12351 0.24024 1.17440 0.81405 0.75293 0.55022 0.91884 0.92510 0.76374 0.07486 0.17488 0.25101 1.17442 0.81412 0.75518 0.52510 0.91413 0.93168 0.75747 -0.01584 0.13735 0.24094 1.17442 0.81414 0.75478 0.52745 0.92448 0.92122 0.75922 0.06373 0.05342 0.24294 1.17442 0.81417 0.75580 0.52735 0.93369 0.90682 0.76038 0.14151 -0.00876 0.23904 1.17429 0.81444 0.73388 0.68041 0.79999 0.92815 0.94625 0.08904 0.21467 0.24340 0.51080 0.27561 0.51258 0.29668 0.51540 0.24324 0.51588 0.26301 0.51757 0.25608 0.51628 0.25762 0.50465 0.23436 0.51623 0.25968 0.51634 0.25860 0.51590 0.25594 0.51283 0.26123 0.51280 0.26327 0.51101 0.29912 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.297764 0.491370 -0.437459 -0.184772 -0.337777 -0.391550 -0.400029 -0.234549 -0.235805 -0.244421 -0.624529 0.213588 0.190739 0.241361 0.221113 0.226341 0.226100 0.260990 0.224093 0.225062 0.228155 0.225947 0.223931 0.189865 0.00000 -1.75420631e-01 -3.46353474e-01 1.70664328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4459 -0.8803 0.4338 1.0780 -57.1219 -62.4535 -69.2979 3.5300 -0.4738 -1.7770 5.8358 0.5043 -6.3401 3.5300 -0.4738 -1.7770 30.3875 -0.0530 1.7563 26.0693 -8.1002 10.0702 -8.6972 2.5893 -0.5036 -3.7035 -3373.6611 -351.3162 -131.9721 3.9280 6.9854 -8.9121 1.3173 2.5158 15.9484 -677.8801 -640.6325 -92.7829 -1.6847 4.9955 -17.4990 0 -442.9687882 4.099E-9 2.733E-5 4.3387988,0.374914,-4.7137129,2.6244649,-0.3522847,-1.3211255 C01 [X(C10H13N1)] -0.1754206 -0.3463535 0.1706643 @ 0.000002582 -0.000114128 -0.000032555 -0.000058876 -0.000024351 -0.000018055 -0.000020454 0.000099537 0.000100538 -0.000007693 -0.000021438 -0.000004657 0.000041584 0.000025445 -0.000022637 0.000030344 0.000008598 0.000015173 0.000017891 0.000003178 0.000003916 -0.000032761 0.000003767 -0.000002983 0.000000437 0.000006791 -0.000002658 0.000018581 -0.000016378 0.000008187 0.000062229 0.000027379 -0.000003516 -0.000002214 -0.000011026 -0.000024777 -0.000005710 -0.000009708 -0.000008364 -0.000004559 0.000007970 0.000017862 -0.000004312 -0.000003435 0.000009372 -0.000001864 0.000003462 0.000000829 -0.000000237 -0.000001474 -0.000004458 -0.000009878 0.000018403 -0.000032536 0.000004095 0.000001007 0.000007319 -0.000004289 -0.000004261 -0.000001341 -0.000004220 0.000005574 -0.000000302 -0.000011228 0.000001749 -0.000004765 -0.000003650 -0.000007027 0.000002234 -0.000005795 0.000000365 -0.000001826 134.1137 AuxInfo=1/0/N:11,10,8,9,4,6,7,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3/rA:24NC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s2;s2;s6;s7;s8s9;s1;s3;s3;s4;s5;s6;s7;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189183 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,10,8,9,4,6,7,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3/rA:24NC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s2;s2;s6;s7;s8s9;s1;s3;s3;s4;s5;s6;s7;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15220.inp" -scrdir="/scratch/" chk=000189183-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 000189183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 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| 0.000121 0.000032 0.021718 0.009527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.3509023408 136 316 136 40 40 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 0 134.1137 AuxInfo=1/0/N:11,10,8,9,4,6,7,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3/rA:24NC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s2;s2;s6;s7;s8s9;s1;s3;s3;s4;s5;s6;s7;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866253 0.000000 1.479705 3.942522 0.000000 2.460265 2.547138 1.511076 0.000000 3.589734 1.478103 2.540728 1.363723 0.000000 5.319610 1.425274 4.598013 3.087185 2.554218 0.000000 6.016601 1.423854 5.030495 3.793001 2.498513 2.441506 0.000000 6.700890 2.464942 6.003249 4.493319 3.837984 1.408942 2.815457 0.000000 7.270982 2.471023 6.344994 5.009498 3.806535 2.825050 1.411378 2.443288 0.000000 7.571565 2.858594 6.762337 5.298513 4.335906 2.453071 2.447143 1.416655 1.413509 0.000000 1.473556 6.253548 2.490523 3.805960 4.895576 6.766135 7.341381 8.156903 8.644171 9.009791 0.000000 2.092048 4.542072 1.111201 2.151846 3.225509 5.076697 5.659571 6.466399 6.937531 7.289106 2.675303 0.000000 2.183669 4.134933 1.119957 2.164703 2.657196 5.075037 4.962299 6.436788 6.352475 6.990715 2.837849 1.786413 0.000000 2.730070 2.839332 2.207721 1.098642 2.149627 2.835332 4.237861 4.205497 5.259045 5.252500 4.106269 2.580427 3.119067 0.000000 3.866727 2.186198 2.735426 2.112878 1.101457 3.496723 2.644077 4.651128 4.054204 4.882102 4.985813 3.457196 2.376461 3.104901 0.000000 4.817480 2.187887 4.261206 2.807172 2.795146 1.095614 3.440150 2.166986 3.920577 3.439737 6.247842 4.640534 4.954792 2.188541 3.873089 0.000000 6.092765 2.178981 5.043186 4.053672 2.690186 3.436494 1.097505 3.912960 2.175248 3.439597 7.299867 5.703586 4.731089 4.730138 2.363510 4.349642 0.000000 1.027588 4.727883 2.087291 2.666792 3.559553 5.205542 5.796992 6.526828 7.012141 7.332872 2.098616 2.968608 2.556590 2.964656 3.806972 4.792906 5.866154 0.000000 7.248649 3.454271 6.668948 5.168545 4.723009 2.171944 3.911538 1.096084 3.436990 2.179813 8.700625 7.062309 7.227368 4.673689 5.621958 2.488181 5.009042 7.096329 0.000000 8.163463 3.459419 7.205488 5.949314 4.673782 3.920913 2.175732 3.439107 1.095876 2.179696 9.496147 7.812981 7.088800 6.288080 4.724720 5.016452 2.501122 7.872779 4.346198 0.000000 8.634108 3.954235 7.850203 6.377603 5.431500 3.445265 3.441958 2.184452 2.182632 1.095645 10.080823 8.361312 8.085900 6.276328 5.956333 4.341687 4.346502 8.374834 2.513523 2.516283 0.000000 2.117427 6.650547 2.777356 4.114137 5.302298 7.081334 7.797884 8.479319 9.090290 9.397840 1.106319 2.494363 3.239854 4.302186 5.455238 6.482562 7.797724 2.989832 8.969838 9.973079 10.465966 0.000000 2.117416 6.955811 3.430501 4.575936 5.679213 7.359996 8.068707 8.713632 9.324107 9.617113 1.104339 3.685585 3.830749 4.726864 5.832214 6.778133 8.075018 2.396018 9.186052 10.192171 10.663613 1.782575 0.000000 2.189008 6.552872 2.817497 4.241886 5.120936 7.265679 7.483970 8.656276 8.844265 9.371693 1.118302 3.065352 2.708832 4.775644 4.965581 6.887402 7.276872 2.606845 9.302852 9.607437 10.457643 1.792674 1.798848 0.000000 C10H13N 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 0 134.1137 AuxInfo=1/0/N:11,10,8,9,4,6,7,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3/rA:24NC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s2;s2;s6;s7;s8s9;s1;s3;s3;s4;s5;s6;s7;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.0355520 0.3758096 0.3524177 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= 3923 LenP2D= 13505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.00D-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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.784905434057 -442.853251150026 -0.068345715968 -442.963535921458 -0.110284771432 -442.965558549543 -0.002022628085 -442.968431222427 -0.002872672885 -442.968826809104 -0.000395586676 -442.968835565050 -0.000008755946 -442.968836821994 -0.000001256945 -442.968798055532 0.000038766463 -442.968798106136 -0.000000050604 -442.968798129409 -0.000000023273 -442.968798180205 -0.000000050796 -442.968798181858 -0.000000001653 -442.968798181942 -0.000000000084 -442.968798181953 -0.000000000011 -442.968798181951 0.000000000003 -442.968798182 16 4.405667190918e+02 -2.090915190783e+03 6.760287711683e+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= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691312. 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= 5.12D-15 1.33D-09 XBig12= 4.58D+02 1.69D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.12D-15 1.33D-09 XBig12= 9.89D+01 2.35D+00. 72 vectors produced by pass 2 Test12= 5.12D-15 1.33D-09 XBig12= 2.85D-01 6.44D-02. 72 vectors produced by pass 3 Test12= 5.12D-15 1.33D-09 XBig12= 5.86D-05 9.79D-04. 34 vectors produced by pass 4 Test12= 5.12D-15 1.33D-09 XBig12= 9.73D-09 1.14D-05. 4 vectors produced by pass 5 Test12= 5.12D-15 1.33D-09 XBig12= 6.52D-13 7.15D-08. 1 vectors produced by pass 6 Test12= 5.12D-15 1.33D-09 XBig12= 2.71D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.343 2.940 107.904 9.002 2.178 61.936 341.270 18.888 217.565 26.476 8.398 95.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT686.700S 2017-10-24T17:31:54.000+02:00 -13.97777 -9.92214 -9.91548 -9.90960 -9.90534 -9.90509 -9.90455 -9.90383 -9.90350 -9.90297 -9.90069 -0.81617 -0.77654 -0.71835 -0.67411 -0.67110 -0.61909 -0.57286 -0.54905 -0.53499 -0.49458 -0.46247 -0.43620 -0.41162 -0.40763 -0.39357 -0.37969 -0.37680 -0.36946 -0.34690 -0.33349 -0.32910 -0.32414 -0.31417 -0.29694 -0.29247 -0.26203 -0.22480 -0.19533 -0.16411 -0.06373 -0.03532 0.01577 0.07423 0.09594 0.10562 0.11012 0.11022 0.12118 0.12987 0.13412 0.13998 0.14159 0.15676 0.17095 0.17553 0.18658 0.19758 0.20970 0.21810 0.22438 0.23692 0.24947 0.25861 0.26915 0.27362 0.28353 0.29545 0.29789 0.31716 0.32141 0.32959 0.34239 0.34905 0.35220 0.36785 0.37287 0.37376 0.37884 0.39648 0.40415 0.41218 0.42796 0.43181 0.43946 0.45631 0.46092 0.47878 0.49254 0.53789 0.55262 0.56574 0.58586 0.60478 0.62360 0.64802 0.66603 0.69376 0.72173 0.73528 0.76305 0.82870 0.86140 0.89097 0.91081 0.93623 0.95231 0.96147 0.97769 1.00512 1.02290 1.03873 1.06370 1.08081 1.09855 1.12615 1.14376 1.17878 1.20524 1.27707 1.29297 1.32607 1.42753 1.46561 1.49492 22.29666 22.48221 22.53779 22.55609 22.56385 22.62160 22.65947 22.69092 22.74812 22.77921 31.48620 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.297797 0.491292 -0.437361 -0.184864 -0.337766 -0.391395 -0.400080 -0.234590 -0.235804 -0.244390 -0.624546 0.213581 0.190722 0.241383 0.221124 0.226319 0.226117 0.260986 0.224113 0.225053 0.228140 0.225953 0.223935 0.189875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.036811 0.491292 -0.033058 0.056519 -0.116642 -0.165076 -0.173963 -0.010477 -0.010751 -0.016250 0.015217 0.00000 1.81554498e-01 -3.58485787e-01 -1.35744308e-01 1.98343313e+02 2.94009420e+00 1.07903604e+02 9.00241604e+00 2.17795863e+00 6.19361373e+01 -3.5036 0.0005 0.0006 0.0006 5.4684 17.1782 38.4638 65.7933 73.3002 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 38.3819 65.7734 73.2708 107.8392 152.2435 217.5267 251.1732 282.8859 319.0154 377.2365 404.1751 479.8132 524.5084 605.4481 616.2670 667.2383 697.2318 760.3172 815.7670 841.5133 854.3221 921.7510 947.2415 959.3339 976.5271 983.3586 988.7337 997.7395 1027.4338 1074.5050 1090.1763 1125.8662 1127.4641 1156.5374 1171.9058 1191.1260 1217.5682 1226.5224 1283.3458 1298.0787 1332.0956 1352.9905 1386.2715 1434.0257 1440.6608 1446.1055 1465.4687 1473.6404 1485.5115 1493.5859 1584.6488 1612.0975 1666.0502 2852.8949 2871.6869 2965.2318 3011.6113 3075.5552 3075.7809 3112.8434 3115.6253 3124.8029 3137.3970 3148.2793 3164.0206 3464.0341 3.1599 3.7329 2.2644 2.6307 3.0276 1.3253 2.1494 3.0921 3.7081 3.0445 2.7867 2.9748 3.5522 3.8766 6.4211 1.3890 1.7424 1.6337 3.1410 1.6023 1.4343 1.4992 2.1744 1.7587 1.3790 1.1784 6.0623 1.2672 2.1574 1.9169 1.5212 1.6658 1.7529 3.3643 1.0607 1.1210 1.3478 1.9883 1.3325 1.5199 1.2696 1.4610 5.5952 1.1625 2.2169 1.1921 1.0729 1.0778 2.3087 1.0469 5.8131 5.9934 6.1647 1.0693 1.0571 1.0866 1.0752 1.0920 1.0970 1.0894 1.0868 1.0859 1.0912 1.0958 1.1015 1.0751 0.0027 0.0095 0.0072 0.0180 0.0413 0.0369 0.0799 0.1458 0.2223 0.2553 0.2682 0.4035 0.5758 0.8372 1.4368 0.3644 0.4991 0.5564 1.2315 0.6685 0.6168 0.7505 1.1495 0.9536 0.7748 0.6714 3.4917 0.7432 1.3418 1.3040 1.0652 1.2440 1.3128 2.6513 0.8583 0.9371 1.1772 1.7623 1.2931 1.5089 1.3274 1.5758 6.3352 1.4085 2.7109 1.4688 1.3576 1.3791 3.0018 1.3760 8.6005 9.1771 10.0819 5.1276 5.1364 5.6289 5.7456 6.0858 6.1144 6.2195 6.2157 6.2471 6.3286 6.3991 6.4969 7.6009 0.3666 1.1532 3.8625 1.3190 1.7044 2.1124 0.6881 0.9109 1.4459 6.6834 0.0224 7.0695 7.8315 11.2194 0.0135 113.9836 41.1876 69.9222 0.8967 0.9813 0.8396 1.2038 17.2200 24.9916 1.9964 46.8645 0.3031 18.6497 2.6061 6.8078 5.0725 2.9041 5.7664 52.1062 0.0659 0.2099 3.5976 1.4738 1.3728 3.8403 3.8583 19.7014 3.5187 3.1614 6.4330 37.7358 9.9042 5.0456 17.4865 15.2535 1.9522 7.8373 1.0820 67.9284 205.2363 35.5756 55.0088 23.7260 34.7762 16.2723 18.2677 0.6809 13.5613 45.5747 24.7692 1.4759 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.08 -0.08 0.01 0.03 0.08 0.01 0.11 0.09 0.00 0.09 0.07 0.01 0.06 0.14 -0.04 0.01 0.15 0.06 0.01 -0.07 -0.03 -0.02 0.06 0.06 -0.02 -0.17 0.01 -0.04 -0.11 -0.04 -0.11 -0.13 0.06 0.29 0.03 -0.01 0.09 0.29 -0.01 0.09 -0.05 0.03 0.06 0.23 -0.07 0.02 0.29 0.09 0.02 -0.12 -0.11 -0.24 -0.03 -0.07 -0.04 0.11 0.10 -0.04 -0.29 0.01 -0.06 -0.18 0.04 0.04 -0.22 -0.08 -0.26 -0.26 -0.08 -0.13 0.03 -0.13 0.03 0.00 0.01 -0.06 0.07 0.02 -0.10 0.05 0.00 -0.13 0.19 0.00 -0.11 0.10 0.08 -0.03 0.00 -0.03 -0.01 0.05 0.11 0.04 -0.09 -0.01 0.06 -0.04 0.06 0.08 -0.12 -0.08 0.19 -0.16 0.11 -0.15 0.03 0.06 -0.09 -0.04 -0.02 -0.13 0.30 -0.02 -0.11 0.00 0.12 -0.07 -0.01 -0.09 -0.03 0.10 -0.21 0.06 0.03 0.16 0.06 -0.16 -0.04 0.09 -0.05 0.08 0.14 -0.20 -0.03 0.17 -0.17 -0.23 0.31 -0.18 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