Gaussian 09 GINC-KIMIK2098 CBGUSER 000005504 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,11,8,9,4,6,5,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.2/rA:24NN2C3CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s5;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4468.inp" -scrdir="/scratch/" chk=000005504.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005504 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 2 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 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 R25 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 19 3 6 5 6 13 14 7 15 16 17 18 8 9 10 20 11 21 12 22 12 23 24 1.3618 1.4317 1.0126 1.3091 1.4956 1.4935 1.5361 1.094 1.0938 1.5018 1.0969 1.0968 1.0954 1.095 1.3898 1.3898 1.3948 1.0865 1.3948 1.0864 1.3948 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 4 3 1 1 2 1 1 1 6 6 13 3 3 3 7 7 15 2 2 2 4 4 17 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 19 19 6 2 5 5 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 110.0704 126.1618 123.7351 103.8613 116.8614 121.1609 121.9667 101.2542 111.295 111.6921 111.4179 111.62 109.3928 111.123 109.2401 109.3119 110.3308 110.3814 106.3291 107.8907 109.2712 109.5323 110.9299 110.958 108.2404 119.6267 119.6388 120.7346 119.635 120.9916 119.3733 119.6302 121.0029 119.3668 120.0023 120.0035 119.9942 120.0024 120.0115 119.9861 119.9955 120.0048 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 19 19 3 3 3 19 19 19 6 6 3 3 3 1 1 1 2 2 2 1 1 1 13 13 13 14 14 14 3 3 15 15 16 16 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 4 4 3 3 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 2 5 6 13 14 6 13 14 1 5 4 17 18 7 15 16 7 15 16 2 17 18 2 17 18 2 17 18 8 9 8 9 8 9 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 -0.5922 178.2279 -178.5638 0.2563 1.8768 -116.6242 120.7884 179.9076 61.4066 -61.1808 -1.0728 -179.8827 2.2043 -118.4944 123.09 -87.0627 150.9765 35.0099 91.6965 -30.2642 -146.2308 -2.4624 117.1924 -122.4531 115.9499 -124.3953 -4.0408 -121.4257 -1.771 118.5835 -89.9772 90.0041 31.3467 -148.672 148.5737 -31.445 179.9869 0.0838 0.0058 -179.8973 -179.9804 -0.0493 0.0006 179.9318 -0.0087 -179.9707 179.896 -0.0661 -0.0043 179.9738 -179.9366 0.0415 0.0051 -179.9831 179.9671 -0.021 0.0014 179.9896 -179.9766 0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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= 4656 NPrTT= 23724 LenC2= 4414 LenP2D= 15481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00083 0.00113 0.00290 0.01628 0.01710 0.02094 0.02145 0.02157 0.02161 0.02172 0.02191 0.02201 0.02242 0.02248 0.04624 0.04898 0.04915 0.05634 0.05987 0.06313 0.08249 0.08658 0.10163 0.11160 0.11578 0.13601 0.14113 0.14803 0.15798 0.16001 0.16014 0.16027 0.19733 0.21903 0.22049 0.22098 0.22742 0.23861 0.24723 0.27872 0.29639 0.31376 0.32015 0.33984 0.34049 0.34147 0.34239 0.34322 0.34421 0.34865 0.35201 0.35271 0.35277 0.35319 0.35542 0.39356 0.42248 0.42677 0.43080 0.45728 0.46894 0.47262 0.48144 0.51052 0.62646 RFO step: Lambda=-7.78962954D-09. 1 2 3 0.00175744 0.00000135 0.00000000 0.00000083 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.64985 2.80063 1.92684 2.49334 2.84885 2.86256 2.97948 2.09633 2.08714 2.88686 2.08574 2.09181 2.09070 2.08574 2.68372 2.67835 2.66780 2.07319 2.67424 2.07365 2.67541 2.07123 2.67033 2.07104 2.07067 1.90463 2.13952 2.14711 1.85185 2.02141 2.09727 2.16370 1.75736 1.94412 1.95026 1.95531 1.96254 1.89293 1.98270 1.85598 1.89679 1.93991 1.91369 1.87056 1.86503 1.89685 1.91650 1.94240 1.96247 1.87991 2.10023 2.11251 2.07045 2.10658 2.07999 2.09661 2.10899 2.08421 2.08996 2.09843 2.09183 2.09292 2.09553 2.09198 2.09567 2.08640 2.09813 2.09865 -0.13047 3.05252 -2.83547 0.34752 0.19287 -1.88304 2.27986 2.89558 0.81967 -1.30062 -0.00794 3.09049 0.13325 -1.96459 2.26630 -0.88013 -3.01944 1.25516 2.30640 0.16709 -1.84149 -0.19553 1.87285 -2.29946 1.87225 -2.34256 -0.23169 -2.27364 -0.20527 1.90561 -1.08753 2.05641 1.00478 -2.13446 3.06973 -0.06951 -3.13652 0.00185 0.00278 3.14115 3.13761 0.00397 -0.00167 -3.13531 -0.00226 3.13604 -3.14060 -0.00230 0.00003 -3.13761 3.13365 -0.00400 0.00057 3.13947 -3.13773 0.00117 0.00053 -3.13836 3.13817 -0.00072 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00000 0.00004 0.00000 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00009 0.00007 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00005 0.00012 0.00013 0.00010 0.00010 0.00010 -0.00009 -0.00009 -0.00009 -0.00001 -0.00002 0.00007 0.00009 0.00009 -0.00020 -0.00021 -0.00028 -0.00019 -0.00020 -0.00027 -0.00010 -0.00012 -0.00014 -0.00011 -0.00012 -0.00014 -0.00011 -0.00013 -0.00014 -0.00180 -0.00200 -0.00180 -0.00200 -0.00171 -0.00191 -0.00017 -0.00012 0.00003 0.00007 0.00020 0.00022 0.00001 0.00002 -0.00003 -0.00002 -0.00008 -0.00006 -0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00009 0.00001 0.00003 0.00007 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00007 0.00004 -0.00004 0.00002 0.00006 -0.00008 0.00000 0.00004 0.00004 -0.00001 -0.00002 -0.00005 0.00006 0.00001 0.00001 -0.00005 -0.00002 0.00000 0.00001 0.00003 -0.00006 0.00001 -0.00002 0.00003 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00015 0.00011 -0.00025 -0.00028 -0.00020 -0.00020 -0.00019 0.00021 0.00020 0.00021 -0.00002 0.00002 -0.00012 -0.00015 -0.00017 -0.00018 -0.00016 -0.00016 -0.00022 -0.00020 -0.00020 0.00019 0.00024 0.00027 0.00023 0.00028 0.00031 0.00015 0.00019 0.00023 -0.00043 -0.00057 -0.00041 -0.00055 -0.00046 -0.00060 -0.00014 -0.00018 0.00000 -0.00004 0.00016 0.00017 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00009 0.00002 0.00003 0.00005 -0.00002 0.00005 0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00002 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00004 0.00005 -0.00001 -0.00002 -0.00005 -0.00006 0.00005 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00006 0.00005 0.00009 0.00006 -0.00012 -0.00015 -0.00010 -0.00010 -0.00009 0.00012 0.00012 0.00012 -0.00003 0.00000 -0.00004 -0.00005 -0.00008 -0.00037 -0.00037 -0.00044 -0.00040 -0.00039 -0.00047 0.00008 0.00012 0.00014 0.00012 0.00016 0.00017 0.00003 0.00007 0.00008 -0.00222 -0.00256 -0.00220 -0.00254 -0.00217 -0.00251 -0.00031 -0.00030 0.00002 0.00003 0.00037 0.00038 0.00003 0.00005 -0.00007 -0.00001 -0.00007 -0.00002 -0.00005 -0.00002 -0.00006 -0.00004 0.00006 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00002 2.64981 2.80054 1.92685 2.49337 2.84890 2.86254 2.97953 2.09635 2.08716 2.88683 2.08573 2.09184 2.09070 2.08574 2.68376 2.67831 2.66777 2.07319 2.67427 2.07367 2.67545 2.07123 2.67028 2.07104 2.07068 1.90468 2.13955 2.14712 1.85181 2.02143 2.09728 2.16368 1.75736 1.94416 1.95031 1.95530 1.96252 1.89287 1.98264 1.85603 1.89679 1.93990 1.91367 1.87060 1.86503 1.89688 1.91646 1.94239 1.96245 1.87994 2.10020 2.11253 2.07045 2.10656 2.07997 2.09665 2.10900 2.08424 2.08991 2.09844 2.09187 2.09288 2.09552 2.09196 2.09571 2.08640 2.09807 2.09871 -0.13039 3.05258 -2.83559 0.34738 0.19277 -1.88314 2.27977 2.89570 0.81979 -1.30050 -0.00797 3.09049 0.13320 -1.96464 2.26622 -0.88051 -3.01980 1.25472 2.30600 0.16670 -1.84196 -0.19544 1.87297 -2.29932 1.87237 -2.34241 -0.23151 -2.27361 -0.20520 1.90569 -1.08975 2.05385 1.00257 -2.13701 3.06756 -0.07202 -3.13683 0.00155 0.00280 3.14118 3.13798 0.00435 -0.00164 -3.13526 -0.00233 3.13603 -3.14067 -0.00231 -0.00001 -3.13764 3.13358 -0.00404 0.00062 3.13948 -3.13773 0.00113 0.00054 -3.13832 3.13815 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.005137 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.724415e-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 R24 R25 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 19 3 6 5 6 13 14 7 15 16 17 18 8 9 10 20 11 21 12 22 12 23 24 1.4022 1.482 1.0196 1.3194 1.5075 1.5148 1.5767 1.1093 1.1045 1.5277 1.1037 1.1069 1.1063 1.1037 1.4202 1.4173 1.4117 1.0971 1.4151 1.0973 1.4158 1.096 1.4131 1.0959 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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 4 3 1 1 2 1 1 1 6 6 13 3 3 3 7 7 15 2 2 2 4 4 17 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 19 19 6 2 5 5 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 109.1272 122.5853 123.0202 106.1034 115.8183 120.1647 123.9709 100.6893 111.3899 111.7418 112.031 112.4452 108.4567 113.6002 106.3397 108.6781 111.1487 109.6463 107.1751 106.8583 108.6814 109.8073 111.2913 112.4412 107.7109 120.3343 121.0377 118.6278 120.698 119.1747 120.1271 120.8361 119.4164 119.7459 120.2311 119.8532 119.9154 120.0651 119.8617 120.0728 119.5417 120.2141 120.244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 19 19 3 3 3 19 19 19 6 6 3 3 3 1 1 1 2 2 2 1 1 1 13 13 13 14 14 14 3 3 15 15 16 16 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 4 4 3 3 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 2 5 6 13 14 6 13 14 1 5 4 17 18 7 15 16 7 15 16 2 17 18 2 17 18 2 17 18 8 9 8 9 8 9 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -7.4755 174.8966 -162.4604 19.9117 11.0506 -107.8902 130.6264 165.9043 46.9635 -74.5199 -0.455 177.072 7.6344 -112.5627 129.8495 -50.4279 -173.0011 71.9155 132.147 9.5738 -105.5096 -11.2028 107.3063 -131.7494 107.272 -134.2189 -13.2746 -130.2702 -11.7611 109.1832 -62.3108 117.8238 57.5696 -122.2958 175.8827 -3.9827 -179.7093 0.1061 0.1593 179.9747 179.7718 0.2275 -0.0958 -179.6401 -0.1293 179.682 -179.9429 -0.1315 0.0019 -179.7721 179.5447 -0.2292 0.0326 179.8782 -179.7787 0.067 0.0306 -179.815 179.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,4,6,5,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.2/rA:24NN2C3CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s5;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275799 0.000000 1.361841 1.309064 0.000000 1.431665 2.451058 2.289639 0.000000 2.487938 2.452379 1.493458 3.711123 0.000000 2.295106 1.495575 2.210987 1.536059 3.665370 0.000000 3.264560 3.275444 2.470321 4.436579 1.501831 4.431832 0.000000 4.298170 3.628274 3.291761 5.243114 2.500106 4.886757 1.389764 0.000000 3.585278 4.304857 3.292170 4.817635 2.500272 5.196652 1.389779 2.416014 0.000000 5.346047 4.847545 4.515365 6.239856 3.781895 5.966549 2.407083 1.394830 2.789788 0.000000 4.791561 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0.46872 -0.18834 0.14728 -0.42455 -0.56066 0.45500 -0.22327 0.27173 -0.01416 -0.01698 0.44510 -0.53417 0.23147 0.25732 -0.07817 0.26729 0.65110 -0.20461 -0.70016 0.09813 -0.33337 -1.01260 0.03107 1.32731 0.26782 -0.33807 -0.00359 2.27032 1.13662 0.52272 0.51873 0.24315 0.17980 -0.15844 0.95377 -0.15104 0.16719 0.39916 0.03853 -0.02820 -0.81195 -0.72654 0.25986 0.33828 0.86624 0.50264 2.76255 1.68783 -1.30404 -0.02084 0.27553 -1.09098 -0.87953 -0.38102 -0.15642 0.17983 -0.33022 -0.41256 -0.00951 -0.99987 -0.03662 -0.73433 0.06951 -0.85852 -0.21477 1.24356 0.61159 1.67444 0.00676 -1.29644 2.13122 0.48393 -0.51058 1.45479 -0.86930 -2.24445 -0.51272 2.36563 0.22496 -0.05986 0.04012 0.01047 0.12501 -0.06219 -0.00610 -0.00903 -0.01394 0.03320 0.05044 0.01083 -0.02283 -0.00001 -0.00001 -0.00006 -0.00001 -0.00018 -0.00001 -0.00010 -0.00033 0.00008 -0.00037 -0.00001 0.00002 0.00045 0.02882 -0.00883 -0.03964 -0.05043 -0.01227 0.06815 0.00479 0.00506 -0.08790 0.04227 0.06006 0.11225 -0.06071 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0.00036 0.00013 0.00006 -0.00042 0.00006 -0.00067 0.00002 0.00098 0.00217 -0.00069 0.00278 0.00061 -0.00030 -0.00332 -0.00697 0.00056 0.00064 0.00462 0.00052 -0.00812 0.00009 -0.00140 0.00679 -0.00699 0.03707 0.05667 -0.02957 -0.00009 -0.04022 0.00580 0.07493 -0.08487 0.07487 -0.03086 -0.00408 0.03078 -0.05896 0.14195 0.01247 -0.06599 0.00175 0.00237 0.00722 -0.00105 0.00048 0.00741 0.02938 0.09756 0.43295 0.18941 0.05471 -0.46652 -0.34578 -0.54967 0.00300 -0.01500 0.16041 -0.44563 -0.46940 -0.06873 -0.13603 -0.10218 0.06162 0.01494 -0.18087 -0.84489 -0.74843 0.16969 0.72244 0.17667 0.07368 -0.12481 0.40182 -0.12317 0.08489 0.14532 0.21444 0.07313 -0.30378 0.09699 0.13869 -3.15616 0.42955 -0.03835 -0.61366 0.04688 -0.02995 0.24371 -0.11328 -0.24571 -0.17002 -0.09409 0.03092 0.09161 -0.10674 -0.04837 0.37556 -0.75651 -2.23425 -1.47428 1.20654 -2.55352 -0.09314 -0.54765 0.49933 -0.25102 -0.66787 -0.03903 -0.28166 -0.20042 0.20207 0.09633 -0.85896 0.22795 -0.73366 -0.16667 0.19895 0.04534 0.51618 0.58397 0.56248 2.03124 0.87026 -0.99100 -0.30245 -0.25043 3.45284 0.24482 0.92638 0.34487 -0.08995 -2.28530 -0.29028 -0.08833 0.10106 0.00388 -0.00530 -0.09524 -0.00300 -0.03784 -0.06283 -0.00367 -0.03393 -0.00844 -0.00212 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15905 0.83124 0.82326 0.67303 1.05793 0.97706 1.12014 0.25875 0.17393 0.33481 1.15987 0.83024 0.89030 0.76267 0.89908 1.07849 0.91455 0.10164 0.29609 0.16152 1.17444 0.81404 0.78229 0.23889 0.86936 0.84609 0.84008 0.01628 0.08646 0.08461 1.17425 0.81423 0.73584 0.58713 0.86362 0.91105 0.89462 0.12820 0.12313 0.16076 1.17414 0.81412 0.72203 0.71959 0.87578 0.96006 0.89700 0.07579 0.28262 0.15182 1.17430 0.81418 0.73716 0.62947 0.88827 0.84703 0.92146 0.16858 0.11328 0.20453 1.17436 0.81394 0.76080 0.33967 0.86551 0.93340 0.80808 -0.05121 -0.22805 0.08348 1.17435 0.81402 0.75453 0.52890 0.88539 0.94303 0.80824 0.11169 0.18473 0.19010 1.17434 0.81403 0.75227 0.51996 0.88839 0.93114 0.82053 0.13678 0.15374 0.21594 1.17439 0.81412 0.75693 0.50345 0.88384 0.93815 0.80206 0.07947 0.08500 0.19248 1.17438 0.81412 0.75639 0.50157 0.88255 0.93982 0.80271 0.07728 0.10902 0.17812 1.17438 0.81415 0.75536 0.51415 0.89634 0.91858 0.81207 0.17502 -0.03098 0.21706 0.52232 0.25153 0.52212 0.25318 0.51108 0.24152 0.51560 0.27119 0.51957 0.25419 0.51948 0.25202 0.49642 0.20686 0.51855 0.22458 0.52240 0.25342 0.52075 0.24856 0.52127 0.25094 0.52070 0.24736 -0.3863 -3.2424 0.1371 3.2682 -65.2478 -67.4012 -70.3442 6.7957 0.8091 1.2004 2.4166 0.2632 -2.6798 6.7957 0.8091 1.2004 -1.0358 -12.9693 -4.0641 16.4328 -10.3004 25.1376 -2.4089 2.1371 -2.3500 -1.3868 -2258.8033 -460.6629 -309.2359 8.5731 49.6473 27.1541 5.8092 -1.9220 -1.7281 -466.9504 -453.3581 -132.5678 6.1707 9.7010 -0.9040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,4,6,5,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.2/rA:24NN2C3CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s5;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306226 0.000000 1.402238 1.319420 0.000000 1.482028 2.477343 2.350439 0.000000 2.528948 2.503814 1.514802 3.787642 0.000000 2.355660 1.507548 2.262079 1.576673 3.739980 0.000000 3.046598 3.662419 2.545834 4.386128 1.527658 4.708654 0.000000 3.620637 4.012868 3.158840 4.678586 2.557738 4.958583 1.420166 0.000000 3.799521 4.868768 3.630813 5.239872 2.564231 5.807183 1.417320 2.440171 0.000000 4.690308 5.374823 4.477427 5.712228 3.859440 6.192422 2.461085 1.411740 2.820105 0.000000 4.832416 6.044808 4.825679 6.183142 3.867531 6.894352 2.463258 2.823306 1.415149 2.444175 0.000000 5.213317 6.259884 5.173669 6.392816 4.377215 7.064099 2.849578 2.451540 2.450117 1.415768 1.413076 0.000000 2.150869 3.150373 3.027693 1.109328 4.375361 2.242470 4.673222 4.658828 5.544971 5.514330 6.283632 6.273542 0.000000 2.151492 3.310511 3.178515 1.104467 4.550638 2.243984 5.195545 5.635090 5.868668 6.618383 6.820620 7.159447 1.796172 0.000000 3.397217 2.569101 2.110347 4.446264 1.103725 4.024768 2.183716 2.862663 3.305749 4.201404 4.519254 4.881577 5.012982 5.275851 0.000000 2.899166 3.115245 2.143345 4.220777 1.106940 4.246290 2.167059 3.462278 2.637369 4.627000 4.049841 4.865727 4.970198 4.767033 1.779066 0.000000 3.025550 2.136625 2.947605 2.230849 4.339295 1.106349 5.488552 5.909776 6.499954 7.181086 7.677600 7.979532 3.054886 2.409291 4.584266 4.621972 0.000000 3.210310 2.149087 3.069789 2.243371 4.482494 1.103726 5.319816 5.296094 6.520654 6.466171 7.506012 7.486168 2.425718 2.936320 4.621637 5.140654 1.784706 0.000000 1.019638 3.236572 2.132125 2.209752 2.774054 3.336182 2.804029 3.400659 3.252214 4.237019 4.120723 4.550394 2.560681 2.702215 3.788747 3.068458 4.015316 4.108090 0.000000 3.664247 3.529123 3.016786 4.454095 2.750245 4.468512 2.177034 1.097086 3.433183 2.179760 3.920391 3.445987 4.370412 5.505975 2.780765 3.815903 5.466656 4.620951 3.709483 0.000000 3.980999 5.102508 3.853756 5.460719 2.766568 6.024653 2.177308 3.435512 1.097328 3.917411 2.178925 3.442272 5.937967 5.931890 3.552339 2.376010 6.557674 6.868185 3.472373 4.340227 0.000000 5.405983 5.929848 5.194874 6.239037 4.732678 6.664053 3.451303 2.175958 3.916141 1.096048 3.438111 2.180252 5.879413 7.192517 4.951978 5.594368 7.710512 6.767540 5.011537 2.507980 5.013442 0.000000 5.621851 6.981008 5.720171 6.989698 4.742034 7.791475 3.452439 3.919237 2.179034 3.439509 1.095948 2.179438 7.119120 7.518633 5.424655 4.729222 8.516193 8.461602 4.833973 5.016317 2.505279 4.346746 0.000000 6.196646 7.309132 6.236697 7.316253 5.472956 8.056021 3.945327 3.444693 3.444534 2.183216 2.181111 1.095752 7.101896 8.058307 5.956159 5.941233 8.995025 8.428753 5.475833 4.351645 4.348632 2.513810 2.514169 0.000000 2.2902102 0.4879713 0.4806944 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4656 NPrTT= 23724 LenC2= 4394 LenP2D= 15365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.859985909312 -496.897472745005 -0.037486835693 -496.994684497310 -0.097211752305 -496.659797784174 0.334886713136 -497.034848092424 -0.375050308250 -497.065802327790 -0.030954235366 -497.066151243766 -0.000348915976 -497.066210455814 -0.000059212048 -497.066218802808 -0.000008346994 -497.066298526451 -0.000079723643 -497.066298626300 -0.000000099849 -497.066298650668 -0.000000024368 -497.066298768144 -0.000000117476 -497.066298775001 -0.000000006856 -497.066298775276 -0.000000000275 -497.066298775308 -0.000000000033 -497.066298775302 0.000000000006 -497.066298775 17 4.953602350931e+02 -2.467929988734e+03 8.194866152758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51964845e-01 -1.27566297e+00 5.39580395e-02 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009010978 -0.025993935 -0.010581341 -0.005907104 0.005873377 0.001878564 0.016555472 0.020129265 -0.016124165 -0.015025996 -0.009196488 0.013549908 -0.001276114 -0.001035521 -0.011306488 -0.007409616 0.017397570 0.007823775 -0.014557597 0.000498979 -0.013815359 0.004428345 0.013331149 0.003338680 0.004357857 -0.011423733 0.002951240 0.004639706 0.009872856 0.004049515 0.005020074 -0.011323789 0.003149938 0.011493093 -0.001236874 0.007037239 -0.001445740 -0.005329572 0.008107416 -0.007632107 -0.005176673 -0.000304914 -0.002693036 0.003922849 0.000853614 0.000006673 -0.005773097 -0.004068954 -0.005204164 0.004815162 -0.001014503 -0.000836058 0.004549285 0.005242215 0.002643026 -0.001766461 -0.001803285 -0.004823662 0.003972912 -0.001995791 -0.003688552 -0.005159916 -0.003883270 0.003125179 0.005599611 0.002136856 0.003239600 -0.006071522 0.001366047 0.005979746 -0.000475437 0.003413062 0.025993935 0.008152164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -497.078791918902 -497.078939385563 -0.000147466662 -497.078937438953 0.000001946610 -497.078940171904 -0.000002732951 -497.078799620659 0.000140551246 -497.078799841561 -0.000000220903 -497.078799878837 -0.000000037276 -497.078800148891 -0.000000270054 -497.078800182901 -0.000000034010 -497.078800183341 -0.000000000440 -497.078800183490 -0.000000000149 -497.078800183517 -0.000000000027 -497.078800184 12 4.945121057620e+02 -2.445031290873e+03 8.084709183006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.006785 -13.962509 -9.956977 -9.931636 -9.921030 -9.913794 -9.910938 -9.910210 -9.909673 -9.909471 -9.908615 -9.906780 -0.889668 -0.781846 -0.769019 -0.717679 -0.677480 -0.671547 -0.622205 -0.556008 -0.549161 -0.533603 -0.507193 -0.470609 -0.452727 -0.424668 -0.415565 -0.409421 -0.382682 -0.376218 -0.368249 -0.359446 -0.342946 -0.334106 -0.331756 -0.316755 -0.307201 -0.299833 -0.276835 -0.230290 -0.223437 -0.200004 -0.170872 -0.043845 -0.041222 0.000300 0.061662 0.088347 0.094608 0.096207 0.106255 0.114344 0.124582 0.129405 0.135129 0.148692 0.150481 0.159138 0.161820 0.174560 0.179513 0.190263 0.203994 0.221205 0.228533 0.236056 0.248900 0.257710 0.265547 0.268373 0.280008 0.284872 0.301142 0.320830 0.325924 0.330441 0.343501 0.347740 0.357056 0.366112 0.368989 0.377637 0.390289 0.393703 0.400038 0.405678 0.410618 0.424905 0.429943 0.459465 0.466863 0.483861 0.502199 0.514891 0.534418 0.546656 0.564228 0.596270 0.602686 0.617455 0.628150 0.632631 0.652038 0.659676 0.712397 0.719062 0.753658 0.838234 0.866683 0.889577 0.909005 0.913908 0.928286 0.943841 0.960167 0.987364 1.007410 1.033108 1.036707 1.057205 1.075914 1.110344 1.158830 1.165704 1.175724 1.238272 1.302072 1.330119 1.341198 1.399341 1.478170 1.547418 22.294310 22.493055 22.526345 22.545218 22.552680 22.619359 22.636056 22.669974 22.677853 22.771507 31.491420 31.584651 22.046370 22.047663 15.956039 15.959233 15.956057 15.958046 15.956028 15.955881 15.956312 15.955182 15.955331 15.954823 1.764239 1.480086 2.040053 1.475992 1.603321 1.605937 1.571957 1.485549 1.442392 1.507984 1.585536 1.100685 1.202049 1.027272 1.224258 1.292386 1.365144 1.197066 1.278580 1.375555 1.334171 1.214604 1.193333 1.120340 1.402141 1.411018 1.375779 1.130464 1.207785 1.868274 1.715137 1.363116 1.427104 1.836148 1.358130 1.543720 1.117727 1.335276 1.042277 1.221976 1.232914 1.197798 1.156470 1.416979 1.425541 1.307178 1.329127 1.269445 1.250544 1.309788 1.136210 1.067049 1.417916 1.087630 1.290852 1.289331 1.297580 1.433441 1.159221 1.359975 1.381885 2.005603 1.415523 1.510571 1.903883 1.647495 2.006428 1.739646 1.347371 1.827694 2.223923 1.802090 1.817544 1.824954 2.016383 2.233805 2.195119 2.460674 2.053023 1.754538 1.961834 2.185295 2.088920 2.626989 2.273438 2.085636 1.984181 2.538500 2.840070 2.017059 2.229407 1.808174 2.197239 2.520100 2.453503 2.451923 2.737777 2.887676 2.938791 2.934499 2.974562 2.912503 2.981795 2.879151 2.830544 2.776495 3.014644 2.634888 2.630681 2.627212 2.548066 2.703587 2.696693 2.672785 2.752963 3.092064 2.745175 3.422252 2.954983 4.006697 57.409962 57.408785 57.410528 57.406457 57.405692 57.380110 57.399030 57.391690 57.387698 57.381733 80.072480 80.069584 4.945121057620D+02 PT1863.300S 2017-04-14T03:28:50.000+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 N C C C C C C C C C C H H H H H H H H H H H H -0.409203 -0.094465 0.247456 -0.392843 -0.672967 -0.498262 0.500004 -0.394996 -0.407125 -0.229882 -0.235972 -0.246130 0.226150 0.224703 0.247396 0.213209 0.226243 0.228495 0.296720 0.256873 0.224178 0.230689 0.227789 0.231939 0.00000 -9.91379 -9.91094 -9.91021 -9.90967 -9.90947 -9.90862 -9.90678 -0.88967 -0.78185 -0.76902 -0.71768 -0.67748 -0.67155 -0.62220 -0.55601 -0.54916 -0.53360 -0.50719 -0.47061 -0.45273 -0.42467 -0.41556 -0.40942 -0.38268 -0.37622 -0.36825 -0.35945 -0.34295 -0.33411 -0.33176 -0.31676 -0.30720 -0.29983 -0.27684 -0.23029 -0.22344 -0.20000 -0.17087 -0.04384 -0.04122 0.00030 0.06166 0.08835 0.09461 0.09621 0.10625 0.11434 0.12458 0.12941 0.13513 0.14869 0.15048 0.15914 0.16182 0.17456 0.17951 0.19026 0.20399 0.22120 0.22853 0.23606 0.24890 0.25771 0.26555 0.26837 0.28001 0.28487 0.30114 0.32083 0.32592 0.33044 0.34350 0.34774 0.35706 0.36611 0.36899 0.37764 0.39029 0.39370 0.40004 0.40568 0.41062 0.42490 0.42994 0.45946 0.46686 0.48386 0.50220 0.51489 0.53442 0.54666 0.56423 0.59627 0.60269 0.61745 0.62815 0.63263 0.65204 0.65968 0.71240 0.71906 0.75366 0.83823 0.86668 0.88958 0.90900 0.91391 0.92829 0.94384 0.96017 0.98736 1.00741 1.03311 1.03671 1.05721 1.07591 1.11034 1.15883 1.16570 1.17572 1.23827 1.30207 1.33012 1.34120 1.39934 1.47817 1.54742 22.29431 22.49305 22.52635 22.54522 22.55268 22.61936 22.63606 22.66997 22.67785 22.77151 31.49142 31.58465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00679 -13.96251 -9.95698 -9.93164 -9.92103 -9.91379 -9.91094 -9.91021 -9.90967 -9.90947 -9.90862 -9.90678 -0.88967 -0.78185 -0.76902 -0.71768 -0.67748 -0.67155 -0.62220 -0.55601 -0.54916 -0.53360 -0.50719 -0.47061 -0.45273 -0.42467 -0.41556 -0.40942 -0.38268 -0.37622 -0.36825 -0.35945 -0.34295 -0.33411 -0.33176 -0.31676 -0.30720 -0.29983 -0.27684 -0.23029 -0.22344 -0.20000 -0.17087 -0.04384 -0.04122 0.00030 0.06166 0.08835 0.09461 0.09621 0.10625 0.11434 0.12458 0.12941 0.13513 0.14869 0.15048 0.15914 0.16182 0.17456 0.17951 0.19026 0.20399 0.22120 0.22853 0.23606 0.24890 0.25771 0.26555 0.26837 0.28001 0.28487 0.30114 0.32083 0.32592 0.33044 0.34350 0.34774 0.35706 0.36611 0.36899 0.37764 0.39029 0.39370 0.40004 0.40568 0.41062 0.42490 0.42994 0.45946 0.46686 0.48386 0.50220 0.51489 0.53442 0.54666 0.56423 0.59627 0.60269 0.61745 0.62815 0.63263 0.65204 0.65968 0.71240 0.71906 0.75366 0.83823 0.86668 0.88958 0.90900 0.91391 0.92829 0.94384 0.96017 0.98736 1.00741 1.03311 1.03671 1.05721 1.07591 1.11034 1.15883 1.16570 1.17572 1.23827 1.30207 1.33012 1.34120 1.39934 1.47817 1.54742 22.29431 22.49305 22.52635 22.54522 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15917 0.83116 0.82228 0.72629 0.99301 1.07267 1.03713 0.21405 0.32006 0.25781 1.15989 0.83023 0.89064 0.77040 0.88484 1.02404 0.96964 0.02565 0.30015 0.25825 1.17452 0.81407 0.78287 0.28553 0.89295 0.80611 0.81974 -0.02295 0.12212 0.09689 1.17436 0.81425 0.73414 0.62049 0.81320 0.90793 0.89775 0.10628 0.16627 0.14678 1.17419 0.81414 0.72112 0.71062 0.85386 0.95848 0.89551 0.06452 0.26541 0.15900 1.17437 0.81420 0.73683 0.64711 0.88505 0.88519 0.85371 0.14720 0.17886 0.15724 1.17442 0.81403 0.75536 0.39784 0.86416 0.87854 0.83064 -0.03826 -0.14318 0.00526 1.17439 0.81405 0.75184 0.55711 0.88687 0.89102 0.83445 0.12569 0.20381 0.13815 1.17440 0.81406 0.75156 0.55711 0.87944 0.88376 0.84645 0.11997 0.18700 0.23012 1.17442 0.81415 0.75635 0.52072 0.87557 0.88510 0.84179 0.04229 0.11259 0.19469 1.17442 0.81416 0.75597 0.51908 0.88065 0.89038 0.83094 0.10487 0.14126 0.10765 1.17442 0.81418 0.75508 0.53495 0.89218 0.87179 0.83823 0.16488 0.04123 0.15946 0.51550 0.26744 0.51616 0.25865 0.50559 0.24513 0.50870 0.26499 0.51423 0.25990 0.51511 0.25812 0.49295 0.20411 0.51433 0.23815 0.51615 0.24736 0.51592 0.25730 0.51607 0.25689 0.51578 0.25470 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 N C C C C C C C C C C H H H H H H H H H H H H -0.433618 -0.113741 0.228147 -0.381463 -0.616856 -0.479768 0.461191 -0.377363 -0.443865 -0.217676 -0.219371 -0.246409 0.217064 0.225196 0.249287 0.226308 0.225867 0.226770 0.302944 0.247518 0.236490 0.226785 0.227041 0.229522 0.00000 3.96449048e-01 -8.73315133e-01 7.98079668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0077 -2.2197 2.0285 3.1714 -68.2004 -70.9006 -69.7641 2.7820 -3.7822 4.5033 1.4214 -1.2789 -0.1424 2.7820 -3.7822 4.5033 15.4498 2.0472 5.7181 20.1442 -17.1594 35.6951 7.5722 1.0184 6.5321 -0.2482 -2404.8227 -395.7780 -403.6164 101.1055 3.1431 120.5310 6.5530 -10.7776 -0.5681 -494.9259 -500.2706 -126.8616 28.4311 -22.3569 53.6570 0 -497.0788002 8.305E-9 1.37E-5 1.0567411,-0.9508521,-0.105889,2.068317,-2.8119888,3.3480901 C01 [X(C10H12N2)] 0.396449 -0.8733151 0.7980797 @ -0.000034061 0.000025587 0.000003776 0.000004099 0.000031559 -0.000016673 0.000021553 -0.000029569 0.000008475 0.000038634 -0.000015502 -0.000017091 -0.000020521 0.000003326 0.000024470 -0.000018250 -0.000000007 0.000005278 0.000001240 -0.000014279 -0.000031419 0.000013347 0.000007317 0.000021907 -0.000017183 0.000017749 0.000003580 -0.000015961 0.000014800 -0.000011340 0.000012034 0.000006381 0.000015129 0.000002615 -0.000028930 -0.000017399 -0.000001332 0.000005022 0.000010570 -0.000006086 -0.000000056 0.000009598 0.000003200 -0.000000970 -0.000002340 0.000003274 -0.000011386 -0.000004701 -0.000002136 -0.000001742 0.000002358 0.000005811 0.000004056 0.000000009 0.000006710 -0.000005221 0.000007475 -0.000000145 0.000001265 -0.000006344 0.000000405 -0.000008669 -0.000001662 0.000005238 -0.000001296 -0.000001799 -0.000003725 -0.000004963 -0.000002742 0.000001239 0.000005529 0.000000885 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,4,6,5,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.2/rA:24NN2C3CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s5;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000005504 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,11,8,9,4,6,5,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.2/rA:24NN2C3CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s5;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28945.inp" -scrdir="/scratch/" chk=000005504-Freq.chk nprocshared=12 mem=21GB #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 000005504 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 2 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 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| 0.000167 0.000050 0.081052 0.035452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.9694943971 144 336 144 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,4,6,5,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.2/rA:24NN2C3CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s5;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306226 0.000000 1.402238 1.319420 0.000000 1.482027 2.477343 2.350438 0.000000 2.528948 2.503814 1.514801 3.787641 0.000000 2.355659 1.507547 2.262079 1.576673 3.739980 0.000000 3.046598 3.662419 2.545834 4.386128 1.527658 4.708654 0.000000 3.620637 4.012867 3.158839 4.678585 2.557738 4.958582 1.420166 0.000000 3.799522 4.868768 3.630813 5.239871 2.564231 5.807183 1.417320 2.440171 0.000000 4.690309 5.374823 4.477427 5.712228 3.859441 6.192421 2.461085 1.411740 2.820105 0.000000 4.832416 6.044808 4.825679 6.183141 3.867531 6.894351 2.463258 2.823306 1.415148 2.444175 0.000000 5.213318 6.259884 5.173670 6.392816 4.377216 7.064099 2.849579 2.451541 2.450118 1.415768 1.413077 0.000000 2.150868 3.150372 3.027693 1.109328 4.375360 2.242468 4.673223 4.658828 5.544971 5.514330 6.283632 6.273542 0.000000 2.151491 3.310511 3.178515 1.104467 4.550637 2.243983 5.195545 5.635090 5.868668 6.618383 6.820620 7.159447 1.796172 0.000000 3.397216 2.569101 2.110347 4.446263 1.103725 4.024767 2.183716 2.862663 3.305750 4.201405 4.519254 4.881578 5.012981 5.275850 0.000000 2.899166 3.115246 2.143346 4.220776 1.106940 4.246290 2.167059 3.462277 2.637369 4.627000 4.049841 4.865729 4.970198 4.767033 1.779065 0.000000 3.025549 2.136625 2.947605 2.230849 4.339294 1.106349 5.488552 5.909775 6.499953 7.181086 7.677600 7.979532 3.054886 2.409291 4.584266 4.621971 0.000000 3.210310 2.149087 3.069789 2.243371 4.482494 1.103726 5.319816 5.296094 6.520654 6.466171 7.506011 7.486168 2.425717 2.936320 4.621636 5.140654 1.784706 0.000000 1.019638 3.236572 2.132125 2.209751 2.774054 3.336181 2.804030 3.400658 3.252215 4.237019 4.120724 4.550395 2.560681 2.702214 3.788747 3.068458 4.015316 4.108089 0.000000 3.664248 3.529123 3.016785 4.454094 2.750245 4.468512 2.177034 1.097085 3.433182 2.179760 3.920390 3.445987 4.370412 5.505975 2.780765 3.815903 5.466656 4.620951 3.709482 0.000000 3.980999 5.102508 3.853756 5.460718 2.766568 6.024652 2.177308 3.435511 1.097328 3.917411 2.178924 3.442273 5.937966 5.931889 3.552339 2.376010 6.557674 6.868185 3.472373 4.340226 0.000000 5.405983 5.929848 5.194873 6.239037 4.732678 6.664052 3.451303 2.175958 3.916141 1.096048 3.438111 2.180252 5.879413 7.192517 4.951978 5.594368 7.710512 6.767540 5.011537 2.507980 5.013442 0.000000 5.621852 6.981008 5.720171 6.989698 4.742035 7.791475 3.452439 3.919238 2.179034 3.439509 1.095948 2.179438 7.119121 7.518633 5.424656 4.729223 8.516193 8.461602 4.833974 5.016317 2.505279 4.346746 0.000000 6.196646 7.309131 6.236696 7.316253 5.472956 8.056020 3.945327 3.444693 3.444533 2.183215 2.181111 1.095751 7.101896 8.058307 5.956159 5.941233 8.995024 8.428752 5.475833 4.351644 4.348631 2.513810 2.514169 0.000000 C10H12N2 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,4,6,5,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.2/rA:24NN2C3CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s5;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2902103 0.4879714 0.4806944 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= 4656 NPrTT= 23724 LenC2= 4394 LenP2D= 15365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.898180014104 -496.931328109408 -0.033148095304 -497.011668054399 -0.080339944991 -496.743918483906 0.267749570493 -497.055677158343 -0.311758674437 -497.078428028089 -0.022750869746 -497.078640064482 -0.000212036393 -497.078676106129 -0.000036041647 -497.078682020756 -0.000005914628 -497.078845019488 -0.000162998732 -497.078845149640 -0.000000130152 -497.078845105690 0.000000043950 -497.078845288164 -0.000000182474 -497.078845292097 -0.000000003933 -497.078845292270 -0.000000000173 -497.078845292314 -0.000000000044 -497.078845292318 -0.000000000004 -497.078845292 17 4.945120140474e+02 -2.445031296793e+03 8.084709430559e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109898. IVT= 83638 IEndB= 83638 NGot= 2818572288 MDV= 2763986631 LenX= 2763986631 LenY= 2763965454 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= 10440 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 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= 5.79D-15 1.33D-09 XBig12= 2.13D+02 7.91D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 4.43D+01 1.64D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 1.71D-01 5.06D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 3.73D-05 7.84D-04. 43 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 8.50D-09 1.17D-05. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 9.07D-13 8.12D-08. 1 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 2.97D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.637 1.800 103.292 18.027 -7.554 91.258 236.743 6.363 199.032 59.429 -28.710 178.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT703.500S 2017-04-14T03:29:50.000+02:00 -14.00678 -13.96251 -9.95697 -9.93163 -9.92103 -9.91380 -9.91094 -9.91021 -9.90967 -9.90947 -9.90862 -9.90679 -0.88967 -0.78185 -0.76902 -0.71768 -0.67748 -0.67155 -0.62220 -0.55601 -0.54916 -0.53360 -0.50719 -0.47062 -0.45273 -0.42467 -0.41557 -0.40942 -0.38268 -0.37621 -0.36825 -0.35945 -0.34295 -0.33411 -0.33176 -0.31675 -0.30720 -0.29983 -0.27683 -0.23029 -0.22344 -0.20000 -0.17087 -0.04385 -0.04122 0.00030 0.06167 0.08835 0.09461 0.09622 0.10628 0.11435 0.12458 0.12940 0.13513 0.14870 0.15048 0.15914 0.16183 0.17456 0.17951 0.19026 0.20397 0.22119 0.22856 0.23608 0.24891 0.25770 0.26554 0.26842 0.28000 0.28492 0.30115 0.32083 0.32590 0.33042 0.34350 0.34771 0.35705 0.36610 0.36899 0.37763 0.39029 0.39372 0.40005 0.40566 0.41063 0.42491 0.42995 0.45947 0.46688 0.48386 0.50222 0.51490 0.53443 0.54665 0.56423 0.59625 0.60270 0.61746 0.62816 0.63263 0.65202 0.65959 0.71242 0.71909 0.75366 0.83824 0.86670 0.88960 0.90901 0.91391 0.92826 0.94384 0.96016 0.98735 1.00742 1.03310 1.03667 1.05724 1.07591 1.11037 1.15881 1.16570 1.17573 1.23827 1.30207 1.33012 1.34119 1.39939 1.47817 1.54743 22.29431 22.49306 22.52635 22.54522 22.55268 22.61936 22.63606 22.66997 22.67785 22.77150 31.49143 31.58465 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 N C C C C C C C C C C H H H H H H H H H H H H -0.433677 -0.113838 0.228245 -0.381442 -0.616847 -0.479702 0.461139 -0.377437 -0.443845 -0.217590 -0.219379 -0.246439 0.217052 0.225195 0.249293 0.226323 0.225883 0.226753 0.302932 0.247565 0.236466 0.226746 0.227057 0.229548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.130745 -0.113838 0.228245 0.060805 -0.141231 -0.027066 0.461139 -0.129872 -0.207379 0.009156 0.007678 -0.016891 0.00000 4.88508385e-01 3.04395164e-01 1.10703610e+00 1.45637302e+02 1.80004691e+00 1.03292169e+02 1.80268817e+01 -7.55376932e+00 9.12581741e+01 -13.9855 -9.0055 -0.0005 0.0004 0.0006 3.8493 19.1478 34.5549 65.8453 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 18.2780 33.8518 65.7327 127.8338 202.9372 230.5455 303.2438 345.5392 403.5340 427.0932 467.5096 540.3852 607.5048 621.3934 687.1327 710.6244 722.9613 769.8930 814.0763 830.7072 858.0924 896.4902 902.2946 924.5616 947.4008 980.0084 983.2500 990.2663 997.5171 1026.1338 1046.0429 1077.1164 1082.5969 1160.3944 1170.0533 1172.9904 1187.8044 1206.8395 1209.6273 1252.3676 1274.6343 1289.8770 1308.6228 1332.5451 1381.0471 1435.3952 1441.3784 1460.2503 1468.4143 1482.9810 1502.4289 1590.4240 1598.9760 1613.9559 2962.1050 2997.8579 3000.0134 3035.0194 3063.0296 3069.8710 3116.5162 3119.8770 3133.5291 3144.6000 3162.6857 3577.5898 3.7078 3.6653 4.1282 2.1801 3.8807 3.8705 5.2222 1.9534 2.7522 1.2142 3.3694 3.9394 4.7318 5.4578 4.0081 1.5362 3.8737 2.3206 3.2725 1.4844 1.2472 4.3258 2.1282 1.6735 2.8272 1.3897 3.2775 6.2165 1.3223 2.2118 3.3353 1.6765 1.6109 1.1652 1.1420 1.1007 1.1192 2.2732 1.1207 1.4414 1.5632 1.4478 1.5219 1.3138 7.7751 2.1776 1.9830 1.1767 1.1036 2.2174 1.1360 6.4137 6.3785 6.1380 1.0647 1.0660 1.0632 1.0958 1.1043 1.0975 1.0866 1.0870 1.0913 1.0960 1.1015 1.0793 0.0007 0.0025 0.0105 0.0210 0.0942 0.1212 0.2829 0.1374 0.2641 0.1305 0.4339 0.6778 1.0289 1.2416 1.1150 0.4571 1.1929 0.8104 1.2778 0.6035 0.5411 2.0484 1.0209 0.8428 1.4951 0.7864 1.8669 3.5917 0.7752 1.3721 2.1503 1.1460 1.1124 0.9244 0.9211 0.8923 0.9303 1.9507 0.9662 1.3320 1.4963 1.4192 1.5356 1.3745 8.7373 2.6434 2.4273 1.4784 1.4020 2.8732 1.5108 9.5584 9.6084 9.4201 5.5042 5.6446 5.6377 5.9473 6.1044 6.0942 6.2182 6.2341 6.3134 6.3856 6.4915 8.1387 0.3487 3.6659 0.9344 0.7573 8.7756 8.3547 3.4967 6.3016 3.2244 133.4654 6.9269 5.4582 2.7479 1.5813 7.7318 79.5780 5.3260 22.1364 3.3751 1.5877 0.0229 2.3000 11.7212 3.4224 14.1171 0.0631 10.8238 0.1666 0.8445 7.6148 7.8446 4.4917 8.4682 3.3433 7.7221 4.7578 0.6824 0.6269 0.8795 10.2618 67.1589 0.6000 3.7168 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