Gaussian 09 GINC-KIMIK2077 CBGUSER 000264809 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:10,8,5,11,9,7,6,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1C3C3C3CC3C3CC3CC3HHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s3;s6;s5;s7s9;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5894.inp" -scrdir="/scratch/" chk=000264809.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 4 3 4 6 7 8 5 10 12 13 9 14 11 15 16 17 18 11 22 19 20 21 23 1.2105 1.4084 1.4996 1.402 1.4065 1.4917 1.5174 1.5225 1.1094 1.1104 1.3951 1.0899 1.3945 1.0885 1.1063 1.0969 1.0991 1.4001 1.0876 1.097 1.0949 1.1003 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 7 1 1 2 4 4 4 10 10 12 2 2 9 3 3 11 3 3 3 16 16 17 6 6 11 5 5 5 19 19 20 7 7 9 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 6 6 7 8 8 2 5 5 10 12 13 12 13 13 9 14 14 11 15 15 16 17 18 17 18 18 11 22 22 19 20 21 20 21 21 9 23 23 120.6006 120.0053 119.3852 119.0812 121.0056 119.9107 122.1709 122.9889 114.8402 112.0371 109.9349 108.7289 110.4269 110.0928 105.3948 120.4693 119.9469 119.5812 120.5104 119.6702 119.8179 111.156 113.0193 111.4691 106.7954 106.7678 107.2945 119.676 120.1938 120.1301 111.5411 111.5485 111.061 107.9294 106.5119 108.0292 120.2495 119.9004 119.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 12 12 12 13 13 13 2 2 14 14 3 3 15 15 6 6 22 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 7 8 7 8 1 5 1 5 9 14 9 14 11 15 11 15 16 17 18 16 17 18 10 12 13 10 12 13 19 20 21 19 20 21 19 20 21 11 22 11 22 9 23 9 23 7 23 7 23 179.9591 -0.6153 1.0525 -179.5218 -53.5341 126.4586 125.3792 -54.6281 -0.4963 178.9144 -179.4162 -0.0055 -0.9042 179.5347 179.6637 0.1026 46.0703 166.1408 -72.9164 -134.5087 -14.4382 106.5046 16.4397 139.6236 -105.4697 -163.5529 -40.369 74.5377 67.2973 -171.9249 -51.3514 -55.6085 65.1692 -174.2572 -171.577 -50.7993 69.7743 -0.2251 179.6558 -179.6379 0.243 0.192 -179.6334 179.7524 -0.073 0.3785 -179.796 -179.5025 0.3231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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= 4095 NPrTT= 20770 LenC2= 3929 LenP2D= 13892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.85D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00204 0.00425 0.00694 0.01544 0.01757 0.02043 0.02083 0.02094 0.02117 0.02123 0.02135 0.02147 0.03573 0.04105 0.05467 0.05589 0.05653 0.06700 0.07224 0.09559 0.12583 0.15624 0.15911 0.15982 0.15992 0.16001 0.16002 0.16004 0.16072 0.16176 0.16596 0.22016 0.22153 0.22467 0.23646 0.24559 0.25023 0.26316 0.30381 0.30947 0.32433 0.32611 0.32676 0.33610 0.33738 0.33922 0.34041 0.34202 0.34299 0.34524 0.34863 0.35017 0.35123 0.36136 0.40300 0.43046 0.44158 0.45632 0.46064 0.48084 0.58010 0.85414 RFO step: Lambda=-5.52217042D-09. 1 2 3 0.00130032 0.00000187 0.00000000 0.00000179 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.39696 2.72015 2.84428 2.69501 2.68279 2.86613 2.91016 2.90666 2.09580 2.09578 2.65869 2.06676 2.66631 2.07183 2.08580 2.08688 2.08592 2.67039 2.06964 2.08478 2.08800 2.08480 2.07085 2.12663 2.07706 2.07950 2.05967 2.16273 2.06079 2.12674 2.08307 2.07338 1.96981 1.89800 1.89758 1.92334 1.92410 1.84665 2.12720 2.08724 2.06874 2.13353 2.06629 2.08337 1.94841 1.92317 1.94750 1.90506 1.83210 1.90506 2.08033 2.09913 2.10373 1.93695 1.92760 1.93706 1.89705 1.86647 1.89699 2.08859 2.09397 2.10063 -3.13972 0.00193 0.00077 -3.14076 0.00927 -3.13245 -3.13123 0.01024 -0.00117 3.14087 3.13935 -0.00179 0.00015 3.14150 -3.14151 -0.00015 1.01397 3.13385 -1.03008 -2.12756 -0.00768 2.11158 -0.00204 2.13780 -2.14254 3.13968 -1.00367 0.99917 1.03632 3.14143 -1.03664 -1.08929 1.01583 3.12094 -3.12126 -1.01614 1.08897 0.00062 -3.14081 -3.14142 0.00033 -0.00071 3.14112 3.14113 -0.00023 0.00032 -3.14151 -3.14143 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00007 -0.00005 -0.00006 0.00003 0.00003 -0.00002 0.00006 -0.00004 -0.00005 0.00009 -0.00028 0.00007 0.00014 0.00003 -0.00003 -0.00002 0.00005 0.00003 -0.00004 0.00001 -0.00005 -0.00005 0.00004 -0.00010 0.00015 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00007 -0.00007 0.00006 0.00013 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00077 0.00103 0.00074 0.00100 -0.00006 0.00005 -0.00004 0.00008 0.00000 -0.00005 0.00006 0.00001 -0.00029 -0.00049 -0.00048 -0.00036 -0.00055 -0.00054 0.00020 0.00032 0.00026 -0.00005 0.00007 0.00001 0.00180 0.00168 0.00177 0.00167 0.00155 0.00164 0.00150 0.00138 0.00147 0.00004 0.00008 -0.00007 -0.00003 -0.00002 0.00002 0.00003 0.00007 0.00000 -0.00004 -0.00004 -0.00008 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00007 -0.00001 0.00007 -0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00006 0.00003 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00016 0.00009 -0.00013 0.00011 0.00027 0.00028 0.00025 0.00025 0.00010 -0.00005 0.00012 -0.00003 0.00008 0.00015 -0.00015 -0.00008 -0.00022 -0.00016 -0.00015 0.00003 0.00009 0.00010 -0.00021 -0.00026 -0.00025 -0.00022 -0.00027 -0.00026 0.00084 0.00086 0.00087 0.00085 0.00087 0.00089 0.00095 0.00097 0.00098 0.00000 -0.00008 0.00015 0.00007 0.00001 -0.00003 -0.00006 -0.00010 -0.00005 -0.00001 0.00003 0.00007 -0.00001 -0.00003 0.00009 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00008 -0.00021 0.00000 0.00010 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00007 0.00011 0.00005 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00008 -0.00010 0.00002 0.00012 0.00000 0.00001 -0.00001 -0.00015 0.00004 -0.00009 0.00009 0.00104 0.00131 0.00099 0.00125 0.00003 0.00000 0.00009 0.00005 0.00008 0.00010 -0.00009 -0.00008 -0.00051 -0.00065 -0.00063 -0.00032 -0.00046 -0.00044 -0.00001 0.00006 0.00000 -0.00027 -0.00019 -0.00025 0.00264 0.00253 0.00264 0.00252 0.00242 0.00252 0.00245 0.00235 0.00245 0.00004 0.00000 0.00008 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 2.39696 2.72012 2.84437 2.69501 2.68279 2.86613 2.91019 2.90664 2.09577 2.09581 2.65869 2.06675 2.66628 2.07184 2.08582 2.08690 2.08587 2.67039 2.06964 2.08479 2.08800 2.08477 2.07085 2.12662 2.07709 2.07948 2.05965 2.16277 2.06076 2.12672 2.08308 2.07339 1.96983 1.89808 1.89737 1.92335 1.92420 1.84665 2.12718 2.08724 2.06876 2.13353 2.06627 2.08338 1.94838 1.92312 1.94749 1.90499 1.83221 1.90511 2.08033 2.09914 2.10372 1.93698 1.92761 1.93698 1.89695 1.86649 1.89711 2.08859 2.09398 2.10062 -3.13987 0.00197 0.00068 -3.14066 0.01031 -3.13114 -3.13024 0.01149 -0.00114 3.14087 3.13944 -0.00173 0.00023 -3.14159 3.14159 -0.00023 1.01346 3.13320 -1.03071 -2.12788 -0.00814 2.11114 -0.00205 2.13787 -2.14254 3.13941 -1.00387 0.99892 1.03895 -3.13922 -1.03400 -1.08677 1.01825 3.12346 -3.11881 -1.01379 1.09143 0.00067 -3.14081 -3.14134 0.00037 -0.00071 3.14111 3.14111 -0.00026 0.00026 -3.14156 -3.14145 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.006904 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.698712e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 4 3 4 6 7 8 5 10 12 13 9 14 11 15 16 17 18 11 22 19 20 21 23 1.2684 1.4394 1.5051 1.4261 1.4197 1.5167 1.54 1.5381 1.109 1.109 1.4069 1.0937 1.4109 1.0964 1.1038 1.1043 1.1038 1.4131 1.0952 1.1032 1.1049 1.1032 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 7 1 1 2 4 4 4 10 10 12 2 2 9 3 3 11 3 3 3 16 16 17 6 6 11 5 5 5 19 19 20 7 7 9 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 6 6 7 8 8 2 5 5 10 12 13 12 13 13 9 14 14 11 15 15 16 17 18 17 18 18 11 22 22 19 20 21 20 21 21 9 23 23 121.8467 119.0069 119.1464 118.0102 123.9154 118.0744 121.8529 119.3509 118.7961 112.8618 108.7474 108.7234 110.1995 110.2427 105.805 121.8795 119.5902 118.5303 122.2423 118.3896 119.3681 111.6355 110.1896 111.5834 109.152 104.9714 109.1518 119.1939 120.2711 120.535 110.9793 110.4435 110.9851 108.6929 106.9409 108.6897 119.6671 119.9758 120.357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 1 1 2 2 2 4 4 4 12 12 12 13 13 13 2 2 14 14 3 3 15 15 6 6 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 7 8 7 8 1 5 1 5 9 14 9 14 11 15 11 15 16 17 18 16 17 18 10 12 13 10 12 13 19 20 21 19 20 21 19 20 21 11 22 11 22 9 23 9 23 7 23 7 -179.8929 0.1108 0.0441 -179.9522 0.5309 -179.4762 -179.4061 0.5869 -0.0672 179.9588 179.8715 -0.1024 0.0085 -180.0053 180.005 -0.0088 58.0962 179.5562 -59.0192 -121.9001 -0.4401 120.9846 -0.1167 122.487 -122.7584 179.8901 -57.5061 57.2484 59.3766 -180.0091 -59.395 -62.4116 58.2027 178.8168 -178.8349 -58.2205 62.3936 0.0357 -179.9553 -179.9901 0.019 -0.0404 179.9729 179.9736 -0.0131 0.0182 -179.9952 -179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,8,5,11,9,7,6,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1C3C3C3CC3C3CC3CC3HHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s3;s6;s5;s7s9;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376446 0.000000 3.037966 1.408445 0.000000 1.210538 1.499638 2.526464 0.000000 2.401680 2.542279 3.673595 1.517377 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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 1 O 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 1.13246 0.85920 0.97398 0.85363 1.32001 1.06116 1.02183 0.39454 0.27117 0.28877 1.17430 0.81381 0.75376 0.43189 0.90647 0.92038 0.80400 -0.07549 -0.13419 0.18570 1.17438 0.81384 0.75889 0.38972 0.91863 0.90350 0.76658 -0.10175 -0.10747 0.17357 1.17456 0.81370 0.79123 0.36694 0.93917 0.79809 0.75486 0.07012 0.09405 0.10913 1.17424 0.81417 0.72765 0.61905 0.88363 0.90176 0.90608 0.08129 0.16244 0.19927 1.17435 0.81401 0.75420 0.52579 0.93380 0.91914 0.77772 0.09275 0.12727 0.24604 1.17437 0.81401 0.75414 0.52968 0.92094 0.92735 0.77961 0.10796 0.16491 0.24476 1.17413 0.81428 0.72074 0.73541 0.94004 0.88314 0.93456 0.25301 0.16466 0.23036 1.17437 0.81413 0.75374 0.51677 0.91911 0.93033 0.77740 0.00355 0.14067 0.22909 1.17420 0.81436 0.72427 0.68238 0.86612 0.92147 0.93773 0.14249 0.20103 0.23327 1.17440 0.81411 0.75761 0.51252 0.94114 0.91345 0.76341 0.14780 -0.01652 0.21612 0.50806 0.24537 0.50668 0.26560 0.51976 0.24615 0.51959 0.23688 0.50361 0.22000 0.51417 0.25700 0.51046 0.25782 0.51308 0.26424 0.51460 0.26565 0.50877 0.24774 0.51940 0.24547 0.51887 0.24866 -1.0249 1.5616 -1.8021 2.5954 -62.0674 -60.9831 -69.9695 3.9232 -2.5867 4.3123 2.2726 3.3569 -5.6295 3.9232 -2.5867 4.3123 -36.2779 0.5624 -6.0290 -12.5812 9.0046 -10.8904 -1.5066 -0.3560 -0.2354 1.7110 -1685.7888 -622.3366 -187.7908 8.1487 9.6407 1.1040 -8.6769 2.1114 -21.4795 -383.0481 -345.1449 -144.2524 6.7314 -3.0804 6.6632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,8,5,11,9,7,6,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1C3C3C3CC3C3CC3CC3HHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s3;s6;s5;s7s9;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426799 0.000000 2.937661 1.439441 0.000000 1.268419 1.505128 2.573664 0.000000 2.428033 2.621067 3.956685 1.539988 0.000000 3.691588 1.426139 2.469164 2.527880 2.943390 0.000000 4.350830 2.450890 1.419670 3.850014 5.069459 2.797723 0.000000 2.771048 2.609338 1.516692 3.079950 4.618070 3.891476 2.518430 0.000000 4.897233 2.476421 2.867906 3.836578 4.347027 1.406920 2.441594 4.382612 0.000000 2.776848 3.960024 5.138305 2.564758 1.538140 4.471782 6.388319 5.452369 5.878031 0.000000 5.160963 2.849470 2.478616 4.353818 5.242019 2.432239 1.410949 3.839166 1.413109 6.711072 0.000000 3.148598 2.868163 4.239072 2.167807 1.109048 2.844985 5.194508 5.068050 4.163615 2.184927 5.182160 0.000000 3.149788 2.865944 4.232677 2.167487 1.109038 2.849075 5.189329 5.058322 4.166545 2.185472 5.180823 1.769169 0.000000 3.988765 2.184122 3.461459 2.723619 2.515188 1.093681 3.891343 4.786182 2.155324 4.027421 3.416513 2.239827 2.251518 0.000000 5.031132 3.441687 2.167389 4.735070 6.055437 3.894079 1.096364 2.680911 3.432083 7.298864 2.170269 6.218745 6.211913 4.987681 0.000000 2.513649 2.935925 2.180161 3.051249 4.533005 4.271021 3.270677 1.103760 4.917839 5.184695 4.511183 5.200329 4.884607 5.052827 3.469920 0.000000 3.860962 3.503238 2.162411 4.162221 5.693922 4.630094 2.575052 1.104327 4.836186 6.556647 3.985939 6.099107 6.086498 5.616251 2.262666 1.799337 0.000000 2.518407 2.940872 2.179558 3.061007 4.547968 4.274150 3.264811 1.103821 4.916767 5.200993 4.506294 4.908908 5.206585 5.058075 3.460842 1.751057 1.799385 0.000000 2.730678 4.256906 5.291497 2.827301 2.190444 4.928489 6.593424 5.419460 6.314266 1.103217 7.037895 2.552554 3.107223 4.600753 7.436613 5.240583 6.505608 4.951173 0.000000 3.872318 4.792464 6.070788 3.519397 2.184938 5.049646 7.243315 6.504394 6.426533 1.104921 7.409156 2.518322 2.519092 4.394791 8.206005 6.252092 7.607425 6.269918 1.794236 0.000000 2.732465 4.256060 5.287106 2.827539 2.190529 4.931461 6.590126 5.411052 6.316879 1.103230 7.037676 3.106900 2.553174 4.606928 7.431709 4.927406 6.494509 5.247698 1.772990 1.794211 0.000000 5.844060 3.465285 3.963097 4.703097 4.942333 2.175401 3.438555 5.477701 1.095204 6.476072 2.183793 4.624460 4.630415 2.481417 4.341747 5.995099 5.906723 5.993932 6.976987 6.874826 6.981574 0.000000 6.237777 3.945257 3.463889 5.449664 6.306037 3.429987 2.176400 4.694823 2.182428 7.790197 1.095848 6.196421 6.195339 4.325386 2.496159 5.395534 4.637732 5.388702 8.121281 8.459337 8.121244 2.523370 0.000000 1.9795478 0.7660638 0.5580677 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= 132 132 133 133 133 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 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= 4095 NPrTT= 20770 LenC2= 3921 LenP2D= 13775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.10D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.606997668272 -462.643675816540 -0.036678148269 -462.784820648689 -0.141144832148 -462.204156375022 0.580664273667 -462.796905374958 -0.592748999936 -462.856847348585 -0.059941973627 -462.857153893504 -0.000306544919 -462.857245997456 -0.000092103952 -462.857259798771 -0.000013801315 -462.857343201121 -0.000083402350 -462.857343060700 0.000000140421 -462.857343387489 -0.000000326789 -462.857343399524 -0.000000012035 -462.857343420732 -0.000000021208 -462.857343421096 -0.000000000364 -462.857343421128 -0.000000000032 -462.857343421133 -0.000000000005 -462.857343421 17 4.610379386101e+02 -2.236144043491e+03 7.326676961293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03228107e-01 6.14363478e-01 -7.08981669e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030887650 -0.054569372 0.043737383 0.002757131 0.000123049 0.002033002 -0.006119502 -0.007100762 0.000275546 -0.029963529 0.050827219 -0.037959639 0.005592765 0.006639701 -0.007192310 0.005100392 0.008128906 -0.000126528 0.000624286 -0.004259366 -0.000949853 0.009467624 -0.015781258 0.004619493 -0.005429249 0.008157389 0.001982735 0.008360776 -0.001287207 0.003677925 -0.012135605 0.005197212 -0.000968275 -0.001906101 -0.000055855 0.002632150 -0.001241577 -0.000063302 0.000375598 0.002440705 0.003258986 0.001043353 -0.002139871 -0.004339801 -0.001421398 -0.001025550 0.000549818 -0.002306578 -0.005257212 -0.000593329 -0.001590048 0.003213685 -0.000756840 -0.004835764 -0.000557467 -0.004076498 -0.002959479 0.003232740 0.004543214 -0.003101619 0.000284247 -0.000134320 0.002247733 -0.002024413 0.004776261 0.001203849 -0.004161925 0.000816155 -0.000417274 0.054569372 0.013226287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.869274604328 -462.869301435873 -0.000026831545 -462.869301458593 -0.000000022720 -462.869301478254 -0.000000019660 -462.869301531138 -0.000000052885 -462.869301531530 -0.000000000391 -462.869301531550 -0.000000000020 -462.869301531555 -0.000000000006 -462.869301532 8 4.604307137356e+02 -2.218880555118e+03 7.244820431612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.748694 -9.985448 -9.929352 -9.922406 -9.918896 -9.918158 -9.914654 -9.911006 -9.905426 -9.883063 -9.880845 -0.943648 -0.788115 -0.711585 -0.705070 -0.683557 -0.624760 -0.589440 -0.560790 -0.529895 -0.488029 -0.452320 -0.425114 -0.412838 -0.412246 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2.495064 2.548365 2.715461 2.670196 2.600584 2.638183 2.963611 2.591104 3.031332 2.642338 2.632476 2.776519 2.805620 2.905160 5.176966 57.412697 57.411526 57.408167 57.409845 57.402891 57.395152 57.381563 57.388980 57.395198 57.381462 105.843825 4.604307137356D+02 PT1728.500S Mon Mar 5 23:21:24 2018 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 C C C C C C C C C C H H H H H H H H H H H H -0.176745 0.219367 0.310115 0.088145 -0.469583 -0.365080 -0.417735 -0.850328 -0.259175 -0.697312 -0.224040 0.246576 0.227722 0.234092 0.243532 0.276389 0.228829 0.231715 0.222677 0.219750 0.243487 0.235126 0.232476 0.00000 -9.91816 -9.91465 -9.91101 -9.90543 -9.88306 -9.88084 -0.94365 -0.78812 -0.71159 -0.70507 -0.68356 -0.62476 -0.58944 -0.56079 -0.52990 -0.48803 -0.45232 -0.42511 -0.41284 -0.41225 -0.39451 -0.37532 -0.36952 -0.36188 -0.33463 -0.33107 -0.32697 -0.31714 -0.31494 -0.31267 -0.30034 -0.29696 -0.23599 -0.22585 -0.19515 -0.09181 -0.04340 -0.00725 0.08518 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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 1 O 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 1.13253 0.85915 0.97445 0.87645 1.30869 1.10817 0.94937 0.40866 0.24595 0.36345 1.17437 0.81382 0.74810 0.51029 0.89413 0.91298 0.79247 -0.05320 -0.18407 0.23289 1.17447 0.81386 0.76136 0.41471 0.91637 0.91237 0.72151 -0.11022 -0.14098 0.18469 1.17467 0.81369 0.79094 0.37173 0.91868 0.86946 0.65744 0.04820 0.04673 0.18490 1.17425 0.81416 0.72424 0.64338 0.87399 0.88950 0.91577 0.08778 0.17190 0.18917 1.17439 0.81397 0.75371 0.56519 0.93617 0.92904 0.74292 0.05145 0.12080 0.24964 1.17441 0.81404 0.75422 0.54113 0.91888 0.92818 0.76302 0.09922 0.16200 0.25387 1.17419 0.81429 0.72563 0.72238 0.94252 0.85649 0.93383 0.21002 0.15353 0.24832 1.17439 0.81412 0.75225 0.53839 0.91544 0.93574 0.76199 0.00375 0.12610 0.24546 1.17423 0.81435 0.72343 0.69620 0.85250 0.92258 0.93273 0.13915 0.19009 0.24401 1.17444 0.81412 0.75957 0.52360 0.94186 0.91795 0.73543 0.13926 -0.02483 0.23622 0.50863 0.26084 0.50860 0.26033 0.51948 0.23478 0.51622 0.24914 0.50441 0.24604 0.51368 0.28023 0.50436 0.24569 0.50893 0.26078 0.51095 0.28119 0.50895 0.26090 0.51572 0.25264 0.51557 0.25261 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 C C C C C C C C C C H H H H H H H H H H H H -0.226877 0.158217 0.351841 0.123555 -0.484145 -0.337282 -0.408948 -0.781200 -0.267609 -0.689270 -0.217615 0.230533 0.231069 0.245735 0.234640 0.249545 0.206089 0.249950 0.230293 0.207864 0.230151 0.231646 0.231816 0.00000 -6.84554397e-01 8.75261329e-01 8.50393101e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7400 2.2247 0.2161 2.8326 -62.4196 -62.2859 -68.2400 5.5512 0.2944 -0.3073 1.8956 2.0293 -3.9249 5.5512 0.2944 -0.3073 -45.1085 13.1932 26.1556 -18.5374 14.8610 11.5703 3.7515 -1.1892 9.9108 -2.6983 -1785.1767 -742.2787 -103.6824 -24.0654 40.2887 -35.3028 -15.5220 39.5824 -15.1739 -428.0423 -343.5601 -149.6466 -6.9137 15.3150 -13.9115 0 -462.8693015 9.526E-9 6.317E-6 1.4093059,1.5087258,-2.9180317,4.1271766,0.2188644,-0.2284654 C01 [X(C10H12O1)] -0.6845544 0.8752613 0.0850393 @ -0.000000596 0.000002276 -0.000000152 -0.000025073 0.000000100 0.000003458 0.000005382 0.000004514 -0.000004596 0.000012841 -0.000001099 0.000003269 0.000017058 -0.000000481 0.000012650 0.000004057 0.000000868 -0.000003149 0.000000154 0.000003174 0.000000982 0.000014751 -0.000008713 -0.000016893 0.000000073 -0.000002411 -0.000000412 -0.000002174 0.000001871 0.000008982 0.000001785 -0.000005373 0.000000467 -0.000004907 -0.000006848 -0.000004721 -0.000002818 0.000006305 -0.000004654 -0.000003442 -0.000001392 0.000000290 -0.000000248 -0.000002550 -0.000001785 -0.000004260 0.000000735 0.000005659 -0.000004146 -0.000001120 0.000001934 -0.000005182 0.000006795 0.000004132 0.000005294 0.000010517 -0.000003388 0.000000477 0.000001330 0.000004600 -0.000008372 -0.000005403 -0.000005998 -0.000001096 -0.000001147 0.000000001 0.000000443 -0.000001947 -0.000000677 136.1064 AuxInfo=1/0/N:10,8,5,11,9,7,6,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1C3C3C3CC3C3CC3CC3HHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s3;s6;s5;s7s9;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264809 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,8,5,11,9,7,6,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1C3C3C3CC3C3CC3CC3HHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s3;s6;s5;s7s9;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14410.inp" -scrdir="/scratch/" chk=000264809-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 000264809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000049 0.030697 0.007562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.490788e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.0984945340 134 312 134 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 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 0 136.1064 AuxInfo=1/0/N:10,8,5,11,9,7,6,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1C3C3C3CC3C3CC3CC3HHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s3;s6;s5;s7s9;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426799 0.000000 2.937661 1.439441 0.000000 1.268418 1.505128 2.573664 0.000000 2.428032 2.621067 3.956684 1.539988 0.000000 3.691588 1.426139 2.469164 2.527880 2.943390 0.000000 4.350830 2.450890 1.419671 3.850014 5.069459 2.797723 0.000000 2.771049 2.609338 1.516693 3.079950 4.618069 3.891476 2.518430 0.000000 4.897234 2.476421 2.867906 3.836578 4.347027 1.406920 2.441595 4.382612 0.000000 2.776848 3.960024 5.138305 2.564758 1.538141 4.471783 6.388319 5.452369 5.878032 0.000000 5.160963 2.849470 2.478616 4.353818 5.242019 2.432240 1.410950 3.839166 1.413109 6.711072 0.000000 3.148598 2.868163 4.239072 2.167807 1.109049 2.844984 5.194508 5.068050 4.163615 2.184928 5.182159 0.000000 3.149787 2.865944 4.232677 2.167487 1.109039 2.849075 5.189329 5.058322 4.166545 2.185472 5.180823 1.769169 0.000000 3.988765 2.184122 3.461459 2.723620 2.515188 1.093681 3.891344 4.786182 2.155324 4.027422 3.416513 2.239827 2.251518 0.000000 5.031133 3.441687 2.167389 4.735070 6.055437 3.894079 1.096364 2.680911 3.432083 7.298864 2.170268 6.218745 6.211913 4.987680 0.000000 2.513650 2.935925 2.180161 3.051249 4.533005 4.271021 3.270677 1.103760 4.917839 5.184696 4.511182 5.200329 4.884607 5.052826 3.469920 0.000000 3.860962 3.503238 2.162411 4.162221 5.693921 4.630093 2.575052 1.104327 4.836186 6.556648 3.985939 6.099107 6.086498 5.616250 2.262666 1.799337 0.000000 2.518408 2.940872 2.179559 3.061007 4.547968 4.274151 3.264811 1.103821 4.916767 5.200994 4.506294 4.908908 5.206585 5.058075 3.460842 1.751056 1.799385 0.000000 2.730678 4.256906 5.291496 2.827300 2.190444 4.928488 6.593424 5.419459 6.314266 1.103216 7.037895 2.552554 3.107223 4.600753 7.436613 5.240582 6.505608 4.951173 0.000000 3.872317 4.792464 6.070788 3.519398 2.184939 5.049646 7.243315 6.504394 6.426534 1.104921 7.409156 2.518323 2.519093 4.394792 8.206005 6.252093 7.607425 6.269919 1.794237 0.000000 2.732465 4.256060 5.287106 2.827539 2.190529 4.931461 6.590127 5.411052 6.316879 1.103230 7.037677 3.106901 2.553174 4.606929 7.431709 4.927406 6.494509 5.247699 1.772990 1.794211 0.000000 5.844060 3.465286 3.963097 4.703097 4.942334 2.175402 3.438555 5.477701 1.095204 6.476072 2.183793 4.624460 4.630416 2.481417 4.341746 5.995099 5.906723 5.993933 6.976987 6.874827 6.981575 0.000000 6.237777 3.945257 3.463889 5.449665 6.306037 3.429987 2.176400 4.694823 2.182428 7.790198 1.095848 6.196420 6.195339 4.325386 2.496158 5.395534 4.637732 5.388702 8.121281 8.459338 8.121244 2.523370 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:10,8,5,11,9,7,6,3,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:23O1C3C3C3CC3C3CC3CC3HHHHHHHHHHHH/rB:;s2;s1s2;s4;s2;s3;s3;s6;s5;s7s9;s5;s5;s6;s7;s8;s8;s8;s10;s10;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9795480 0.7660637 0.5580677 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= 4095 NPrTT= 20770 LenC2= 3921 LenP2D= 13775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.10D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.626051609973 -462.624954101145 0.001097508828 -462.778048326334 -0.153094225189 -462.818279345000 -0.040231018666 -462.867207275311 -0.048927930311 -462.869048104340 -0.001840829029 -462.869418364169 -0.000370259829 -462.869460153505 -0.000041789336 -462.869462124023 -0.000001970519 -462.869336051657 0.000126072367 -462.869336188687 -0.000000137030 -462.869336163205 0.000000025482 -462.869336230001 -0.000000066796 -462.869336240885 -0.000000010884 -462.869336240950 -0.000000000065 -462.869336240992 -0.000000000042 -462.869336240998 -0.000000000006 -462.869336241 17 4.604305269450e+02 -2.218880200039e+03 7.244818423195e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 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= 5.22D-15 1.39D-09 XBig12= 2.95D+02 9.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 8.06D+01 1.75D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.53D-01 7.07D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 9.14D-05 1.02D-03. 38 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 1.17D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.65D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 7.20D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 321 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.522 -6.029 122.866 0.048 0.012 58.321 263.410 -29.848 255.616 0.263 -0.110 91.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.500S Mon Mar 5 23:25:22 2018 -18.74870 -9.98544 -9.92936 -9.92241 -9.91891 -9.91817 -9.91466 -9.91101 -9.90542 -9.88307 -9.88084 -0.94365 -0.78812 -0.71159 -0.70507 -0.68356 -0.62476 -0.58944 -0.56079 -0.52990 -0.48803 -0.45233 -0.42512 -0.41284 -0.41224 -0.39451 -0.37532 -0.36952 -0.36188 -0.33463 -0.33107 -0.32697 -0.31714 -0.31495 -0.31268 -0.30035 -0.29696 -0.23599 -0.22585 -0.19515 -0.09181 -0.04340 -0.00725 0.08516 0.08795 0.09830 0.11102 0.11324 0.12444 0.13485 0.14478 0.15826 0.16618 0.16717 0.17034 0.18395 0.18954 0.19384 0.19761 0.21378 0.22714 0.24064 0.24815 0.25186 0.27306 0.27457 0.28363 0.28481 0.30489 0.30764 0.32418 0.33773 0.35394 0.35424 0.36289 0.36595 0.37184 0.37892 0.39847 0.40006 0.41132 0.42610 0.44003 0.45143 0.46230 0.47186 0.48476 0.49583 0.52864 0.54807 0.58219 0.59665 0.61980 0.64454 0.65339 0.69999 0.74030 0.76219 0.78049 0.83216 0.88787 0.90024 0.91907 0.93071 0.95581 0.98270 0.99370 1.01796 1.07615 1.07685 1.08079 1.09736 1.11455 1.11869 1.16152 1.17761 1.19463 1.24875 1.30281 1.36449 1.40722 1.46732 1.69566 22.29521 22.51143 22.55970 22.57618 22.61755 22.63952 22.66240 22.68386 22.69739 22.77576 41.55727 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 C C C C C C C C C C H H H H H H H H H H H H -0.226889 0.158108 0.351812 0.123611 -0.484151 -0.337275 -0.408880 -0.781219 -0.267586 -0.689320 -0.217591 0.230525 0.231057 0.245731 0.234627 0.249564 0.206107 0.249967 0.230292 0.207870 0.230160 0.231661 0.231819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.226889 0.158108 0.351812 0.123611 -0.022569 -0.091544 -0.174253 -0.075580 -0.035925 -0.020999 0.014228 0.00000 6.28725428e-01 -9.20034713e-01 8.49511435e-03 1.46522091e+02 -6.02931258e+00 1.22865561e+02 4.79951523e-02 1.24277880e-02 5.83212576e+01 -13.6163 -0.0006 0.0002 0.0007 11.7482 12.4756 18.0329 86.0343 128.4082 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 18.0012 86.0300 128.4045 171.2584 187.3037 208.2849 228.3511 308.2012 312.2916 380.2339 417.4201 463.5546 476.2855 548.5054 577.2132 637.7559 715.9357 725.9102 756.3384 792.9467 821.5849 874.8791 942.4322 955.8353 994.1067 996.0446 1012.8942 1040.6866 1056.4386 1067.2219 1085.2540 1138.3924 1180.4031 1206.9955 1221.7420 1251.3093 1287.3049 1324.4423 1370.9550 1395.6250 1403.8894 1423.4519 1443.6584 1448.5164 1465.8688 1467.3357 1476.5574 1477.3606 1561.2806 1594.8414 1610.8795 2971.0006 2989.6793 2997.3433 3019.7340 3078.1029 3087.8930 3092.6843 3102.1963 3123.0315 3137.1122 3152.7177 3168.9897 4.5999 1.9613 2.4161 3.3478 1.3218 1.0959 2.5791 3.6369 4.4415 4.8320 3.0686 3.7074 2.7374 5.8058 2.3700 5.2814 4.0138 2.3599 1.3223 4.7077 1.4729 1.3097 4.1502 1.3720 1.6060 1.3429 1.5611 1.5743 2.3099 1.6750 2.7477 1.7271 1.0928 2.9015 2.4135 1.1820 1.4759 1.8689 5.5727 1.2154 1.2863 1.7182 1.1508 1.0471 1.2207 1.0394 2.1585 1.1164 5.9908 7.5706 5.9953 1.0598 1.0366 1.0366 1.0984 1.0954 1.1012 1.1000 1.0998 1.0864 1.0894 1.0941 1.0991 0.0009 0.0086 0.0235 0.0579 0.0273 0.0280 0.0792 0.2035 0.2552 0.4116 0.3150 0.4694 0.3659 1.0291 0.4652 1.2656 1.2121 0.7327 0.4457 1.7440 0.5858 0.5906 2.1718 0.7385 0.9351 0.7850 0.9436 1.0046 1.5189 1.1240 1.9067 1.3187 0.8971 2.4905 2.1225 1.0904 1.4410 1.9316 6.1711 1.3948 1.4937 2.0512 1.4131 1.2944 1.5454 1.3186 2.7727 1.4356 8.6039 11.3453 9.1662 5.5118 5.4588 5.4869 5.9014 6.1149 6.1864 6.1990 6.2362 6.2429 6.3165 6.4074 6.5032 2.8642 1.0300 0.0178 0.7558 0.1144 1.9252 2.2482 4.3839 5.9510 0.9415 0.9354 4.4814 5.7513 0.6124 0.2415 9.1440 0.5519 9.5884 82.2242 2.7709 0.5613 0.1556 51.5153 0.0010 2.1902 0.0475 5.1825 12.1466 6.3217 0.1020 2.6841 7.5672 0.8190 37.8543 95.0932 0.1787 9.0746 41.1265 12.2343 26.9470 20.6436 2.7461 14.3048 11.6265 27.3207 12.1472 27.2004 5.5115 75.8612 58.5216 25.4559 30.7506 22.3224 30.9503 10.3030 9.0143 30.9871 26.3667 32.3069 6.1163 11.3082 31.3711 19.3650 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.36 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.24 0.00 0.00 -0.04 0.11 0.07 -0.14 -0.11 -0.07 -0.14 0.00 0.00 0.21 0.00 0.00 -0.22 0.20 0.09 -0.04 0.00 0.00 -0.42 -0.20 -0.09 -0.05 0.09 0.05 -0.23 0.00 0.00 -0.36 -0.09 -0.05 -0.22 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.11 0.11 -0.20 0.33 -0.11 0.21 0.33 0.00 0.00 0.10 0.00 0.00 -0.10 -0.03 -0.05 0.09 0.00 0.00 0.16 0.03 0.05 0.09 0.10 -0.29 -0.38 0.00 0.00 0.05 -0.10 0.29 -0.39 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 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