Gaussian 09 GINC-KIMIK2075 CBGUSER 000052874 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.13209999999987 0 1 AuxInfo=1/0/N:16,14,17,11,12,7,8,13,9,15,10,18,6,1,2,3,4,5/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1,18.1/rA:29O1OO1O1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s7;;s1s7;s9;s10s11;s9;s9;s6s13;s14;s15s16;s2s3s8;s7;s7;s8;s8;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17281.inp" -scrdir="/scratch/" chk=000052874.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052874 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 16 17 10 18 29 18 6 6 15 8 10 19 20 18 21 22 11 13 14 12 12 23 24 15 25 16 26 17 17 27 28 1.2279 1.3581 0.9809 1.2218 1.2542 1.2543 1.4199 1.5272 1.5212 1.0967 1.0966 1.5102 1.096 1.0963 1.4736 1.3855 1.3855 1.4932 1.3404 1.0875 1.0836 1.3949 1.0877 1.3947 1.0854 1.3949 1.3949 1.0863 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 18 4 4 5 8 8 8 10 10 19 7 7 7 18 18 21 11 11 13 1 1 7 9 9 12 10 10 11 9 9 15 9 9 16 6 6 13 14 14 17 15 15 16 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 5 15 15 10 19 20 19 20 20 18 21 22 21 22 22 13 14 14 7 12 12 12 23 23 11 24 24 15 25 25 16 26 26 13 17 17 17 27 27 16 28 28 3 8 8 111.8839 122.5335 118.7387 118.7278 113.2074 109.5286 109.5509 108.0944 108.2487 108.0732 112.6256 109.7423 109.5054 108.2867 108.1155 108.4655 119.3597 119.2807 121.3597 122.9344 121.7333 115.3312 124.6082 115.2803 120.1085 120.4521 115.9022 123.6301 119.3211 119.5091 121.1697 119.3223 123.2187 117.4452 120.0366 119.9684 119.995 120.0014 120.0174 119.9803 120.0005 122.0716 117.9278 123.7038 109.9925 126.3018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 29 29 4 4 5 5 10 10 10 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 13 13 14 14 11 11 14 14 11 11 13 13 1 1 7 7 9 9 23 23 9 9 25 25 9 9 26 26 6 6 13 13 14 14 27 27 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 8 13 17 13 17 18 21 22 18 21 22 18 21 22 1 12 1 12 1 12 2 3 2 3 2 3 12 23 12 23 15 25 15 25 16 26 16 26 11 24 11 24 10 24 10 24 6 17 6 17 17 27 17 27 16 28 16 28 15 28 15 28 -0.1892 -179.7087 179.9847 0.0095 -0.0634 179.9614 177.648 -61.6388 57.3165 56.9426 177.6558 -63.3889 -61.4337 59.2795 178.2347 1.0687 -179.3159 122.5837 -57.8009 -120.5833 59.0321 -176.8022 3.6938 61.654 -117.85 -55.6742 124.8218 160.0298 -19.3437 -20.0004 160.626 179.9672 -0.1201 -0.0019 179.9108 -179.973 -1.3599 -0.0039 178.6092 -1.0058 -179.6208 179.3738 0.7587 -179.5214 -1.0177 -0.1763 178.3275 -179.9783 -0.0031 0.1106 -179.9142 0.0145 179.682 -178.6781 0.9894 179.9889 0.0633 0.0138 -179.9118 -0.0195 179.9091 -179.6871 0.2416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 6812 LenP2D= 22276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.46D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00272 0.00365 0.00532 0.00834 0.01254 0.01923 0.01936 0.01949 0.02058 0.02143 0.02156 0.02164 0.02169 0.02177 0.02224 0.02231 0.02267 0.02835 0.03273 0.03727 0.04047 0.04673 0.04784 0.05318 0.09018 0.09209 0.09487 0.12506 0.13172 0.14072 0.15067 0.16000 0.16002 0.16077 0.16121 0.16175 0.18177 0.21183 0.21966 0.22056 0.22282 0.22931 0.23439 0.23878 0.24901 0.25006 0.25023 0.25194 0.25675 0.25970 0.27804 0.29161 0.30130 0.30653 0.31681 0.33137 0.33890 0.34071 0.34192 0.34236 0.35094 0.35158 0.35211 0.35285 0.35434 0.35687 0.36842 0.42471 0.43433 0.46162 0.46576 0.48187 0.49534 0.50333 0.51136 0.57657 0.64975 0.81639 0.86718 0.92887 RFO step: Lambda=-7.25510218D-08. 1 2 3 0.00230008 0.00000301 0.00000000 0.00000181 0.00000034 0.00000034 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 R26 R27 R28 R29 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 A44 A45 A46 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 D61 D62 D63 2.39725 2.64788 1.88214 2.36624 2.43820 2.43755 2.81336 2.90069 2.88889 2.09392 2.09848 2.85981 2.09448 2.08509 2.77695 2.68529 2.69745 2.81589 2.58626 2.07944 2.07435 2.65984 2.06821 2.66168 2.06899 2.66586 2.66939 2.06825 2.06531 1.90621 2.16828 2.05641 2.05850 1.97164 1.94228 1.91209 1.90590 1.89221 1.83406 1.95807 1.90706 1.95769 1.89336 1.90753 1.83512 2.06619 2.15190 2.06509 2.12645 2.13150 2.02505 2.22512 2.03632 2.02175 2.11317 2.03890 2.13112 2.08641 2.11479 2.08199 2.11352 2.09012 2.07954 2.07264 2.07382 2.13673 2.10501 2.09208 2.08609 2.05960 2.08935 2.13423 2.12707 1.94116 2.21476 0.02427 -3.09728 3.13816 -0.00350 -0.00379 3.13774 -2.76318 -0.66274 1.36506 1.36874 -2.81401 -0.78620 -0.65181 1.44863 -2.80675 0.14046 -3.02125 2.31175 -0.84996 -1.98216 1.13932 -2.84726 0.31562 1.32756 -1.79275 -0.66444 2.49843 3.12580 -0.01486 -0.01644 3.12608 -3.14110 -0.00037 0.00111 -3.14135 3.14152 -0.00227 -0.00072 3.13867 -0.01347 3.12604 -3.13488 0.00463 3.13739 -0.00201 -0.00512 3.13866 3.14066 -0.00087 -0.00009 3.14157 0.00006 3.14053 -3.13935 0.00112 -3.14133 0.00098 0.00019 -3.14068 0.00022 3.14107 -3.14025 0.00059 0.00002 -0.00008 0.00000 0.00007 0.00003 0.00006 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 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 0.00008 -0.00022 -0.00003 0.00013 -0.00003 0.00002 -0.00016 0.00034 0.00002 -0.00016 0.00009 -0.00017 -0.00003 -0.00001 0.00006 -0.00003 -0.00008 -0.00010 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00006 -0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00003 0.00001 -0.00012 0.00016 -0.00044 0.00039 -0.00024 0.00027 -0.00025 -0.00011 -0.00019 0.00028 0.00010 0.00021 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00001 0.00008 -0.00008 0.00000 0.00001 -0.00011 0.00010 -0.00004 0.00018 -0.00015 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00011 -0.00015 -0.00011 0.00021 -0.00011 -0.00015 -0.00036 0.00117 0.00124 0.00129 0.00136 -0.00022 -0.00010 -0.00002 -0.00077 -0.00065 -0.00057 -0.00093 -0.00081 -0.00072 0.00225 0.00188 0.00267 0.00229 0.00306 0.00268 -0.00183 -0.00206 -0.00173 -0.00196 -0.00218 -0.00241 -0.00116 -0.00107 -0.00139 -0.00130 0.00020 0.00006 0.00042 0.00027 -0.00007 -0.00027 -0.00029 -0.00050 -0.00123 -0.00112 -0.00085 -0.00074 -0.00009 -0.00020 -0.00018 -0.00029 -0.00019 -0.00027 -0.00005 -0.00013 0.00000 -0.00012 0.00021 0.00009 -0.00010 -0.00003 -0.00002 0.00005 0.00015 0.00008 0.00027 0.00020 0.00001 -0.00007 0.00003 0.00007 0.00008 0.00010 -0.00003 -0.00015 0.00001 -0.00002 0.00000 0.00013 -0.00001 0.00007 -0.00008 0.00005 0.00006 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00002 -0.00005 0.00001 0.00008 -0.00001 0.00001 0.00000 0.00006 -0.00005 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00019 -0.00002 -0.00018 0.00019 0.00001 -0.00005 0.00008 -0.00005 -0.00019 -0.00004 0.00007 -0.00004 -0.00003 -0.00008 0.00011 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00007 -0.00010 0.00002 -0.00011 0.00009 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00009 0.00010 0.00001 0.00003 -0.00005 -0.00026 -0.00022 0.00092 0.00086 0.00081 0.00074 0.00061 0.00084 0.00058 0.00037 0.00060 0.00034 0.00061 0.00084 0.00058 0.00143 0.00142 0.00155 0.00154 0.00142 0.00141 -0.00062 -0.00058 -0.00080 -0.00077 -0.00059 -0.00055 0.00052 0.00059 0.00062 0.00069 -0.00009 0.00009 -0.00018 0.00000 0.00007 0.00019 0.00017 0.00029 0.00013 0.00038 0.00014 0.00038 0.00027 0.00002 0.00020 -0.00005 0.00008 0.00015 -0.00009 -0.00003 -0.00012 0.00001 -0.00023 -0.00010 -0.00003 -0.00006 -0.00009 -0.00013 0.00008 0.00011 -0.00006 -0.00002 0.00009 -0.00029 0.00000 0.00021 0.00005 0.00012 -0.00019 0.00019 0.00003 -0.00018 0.00009 -0.00004 -0.00004 0.00006 -0.00002 0.00001 -0.00003 -0.00011 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00007 0.00002 -0.00010 0.00013 -0.00043 0.00058 -0.00026 0.00008 -0.00005 -0.00009 -0.00024 0.00036 0.00004 0.00002 -0.00005 0.00005 0.00000 -0.00006 -0.00005 0.00011 0.00001 -0.00001 -0.00001 0.00010 -0.00008 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00007 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00010 0.00025 -0.00015 -0.00040 -0.00058 0.00209 0.00210 0.00209 0.00211 0.00039 0.00074 0.00056 -0.00040 -0.00005 -0.00023 -0.00032 0.00003 -0.00015 0.00368 0.00329 0.00422 0.00383 0.00448 0.00409 -0.00245 -0.00264 -0.00254 -0.00272 -0.00277 -0.00296 -0.00064 -0.00048 -0.00077 -0.00060 0.00012 0.00015 0.00024 0.00027 0.00001 -0.00009 -0.00012 -0.00021 -0.00109 -0.00074 -0.00071 -0.00036 0.00018 -0.00019 0.00002 -0.00035 -0.00011 -0.00012 -0.00014 -0.00016 -0.00011 -0.00011 -0.00002 -0.00001 -0.00012 -0.00009 -0.00011 -0.00007 0.00023 0.00019 0.00022 0.00018 2.39735 2.64759 1.88214 2.36644 2.43825 2.43767 2.81317 2.90088 2.88893 2.09374 2.09857 2.85977 2.09444 2.08515 2.77693 2.68530 2.69742 2.81578 2.58627 2.07944 2.07436 2.65985 2.06821 2.66170 2.06899 2.66587 2.66938 2.06825 2.06530 1.90622 2.16819 2.05648 2.05852 1.97154 1.94241 1.91165 1.90648 1.89195 1.83414 1.95801 1.90697 1.95745 1.89371 1.90757 1.83514 2.06614 2.15195 2.06510 2.12639 2.13145 2.02515 2.22513 2.03631 2.02174 2.11327 2.03882 2.13110 2.08644 2.11476 2.08198 2.11350 2.09020 2.07949 2.07266 2.07385 2.13668 2.10502 2.09207 2.08609 2.05963 2.08938 2.13418 2.12697 1.94141 2.21461 0.02387 -3.09786 3.14025 -0.00140 -0.00169 3.13985 -2.76279 -0.66200 1.36562 1.36834 -2.81406 -0.78643 -0.65213 1.44866 -2.80690 0.14414 -3.01795 2.31596 -0.84613 -1.97768 1.14341 -2.84970 0.31298 1.32502 -1.79548 -0.66722 2.49547 3.12516 -0.01534 -0.01721 3.12548 -3.14099 -0.00022 0.00134 -3.14108 3.14152 -0.00236 -0.00084 3.13846 -0.01456 3.12530 -3.13559 0.00427 3.13757 -0.00219 -0.00510 3.13832 3.14055 -0.00099 -0.00023 3.14142 -0.00006 3.14042 -3.13937 0.00111 -3.14146 0.00090 0.00008 -3.14075 0.00045 3.14126 -3.14004 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.009748 0.002300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.803630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 16 17 10 18 29 18 6 6 15 8 10 19 20 18 21 22 11 13 14 12 12 23 24 15 25 16 26 17 17 27 28 1.2686 1.4012 0.996 1.2522 1.2902 1.2899 1.4888 1.535 1.5287 1.1081 1.1105 1.5133 1.1084 1.1034 1.4695 1.421 1.4274 1.4901 1.3686 1.1004 1.0977 1.4075 1.0945 1.4085 1.0949 1.4107 1.4126 1.0945 1.0929 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 18 4 4 5 8 8 8 10 10 19 7 7 7 18 18 21 11 11 13 1 1 7 9 9 12 10 10 11 9 9 15 9 9 16 6 6 13 14 14 17 15 15 16 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 5 15 15 10 19 20 19 20 20 18 21 22 21 22 22 13 14 14 7 12 12 12 23 23 11 24 24 15 25 25 16 26 26 13 17 17 17 27 27 16 28 28 3 8 8 109.2177 124.2333 117.8233 117.9434 112.9666 111.2842 109.5545 109.1999 108.4155 105.0837 112.189 109.2667 112.1674 108.4813 109.2932 105.1449 118.384 123.295 118.321 121.8366 122.1261 116.0268 127.49 116.6724 115.8376 121.0756 116.8204 122.1039 119.5425 121.1684 119.2891 121.0956 119.7552 119.149 118.7533 118.8209 122.4258 120.6084 119.8676 119.524 118.0066 119.7112 122.2822 121.8719 111.2203 126.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 29 29 4 4 5 5 10 10 10 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 13 13 14 14 11 11 14 14 11 11 13 13 1 1 7 7 9 9 23 23 9 9 25 25 9 9 26 26 6 6 13 13 14 14 27 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 18 18 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 18 18 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 8 13 17 13 17 18 21 22 18 21 22 18 21 22 1 12 1 12 1 12 2 3 2 3 2 3 12 23 12 23 15 25 15 25 16 26 16 26 11 24 11 24 10 24 10 24 6 17 6 17 17 27 17 27 16 28 16 28 15 28 15 1.3904 -177.4613 179.8032 -0.2006 -0.217 179.7792 -158.3187 -37.9723 78.2123 78.4228 -161.2308 -45.0462 -37.3462 83.0003 -160.8151 8.0479 -173.1047 132.4532 -48.6994 -113.5693 65.2781 -163.1357 18.0837 76.0634 -102.7172 -38.0699 143.1495 179.0951 -0.8517 -0.942 179.1112 -179.9719 -0.0213 0.0634 -179.9861 179.9957 -0.1303 -0.0413 179.8326 -0.7718 179.1088 -179.6155 0.2651 179.7592 -0.115 -0.2936 179.8322 179.9464 -0.0496 -0.0051 179.9989 0.0032 179.9389 -179.8715 0.0642 -179.9852 0.0564 0.0108 -179.9476 0.0126 179.9699 -179.9233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:16,14,17,11,12,7,8,13,9,15,10,18,6,1,2,3,4,5/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1,18.1/rA:29O1OO1O1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s7;;s1s7;s9;s10s11;s9;s9;s6s13;s14;s15s16;s2s3s8;s7;s7;s8;s8;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.046612 0.000000 5.054598 2.275622 0.000000 8.648749 13.311857 12.346025 0.000000 7.281907 12.160547 11.530962 2.199609 0.000000 7.457493 12.196534 11.343861 1.254214 1.254271 0.000000 2.419328 3.711142 2.853914 9.699584 8.752040 8.635638 0.000000 2.815562 2.351058 2.440933 10.985460 9.851474 9.866950 1.527216 0.000000 4.293751 8.694915 7.718079 4.701858 4.107328 3.700137 5.038403 6.365695 0.000000 1.227944 4.894164 4.365341 8.458081 7.360373 7.337390 1.521229 2.545098 3.854804 0.000000 2.820657 7.350211 6.590859 6.015374 5.033599 4.906404 3.791368 5.003768 1.473624 2.460702 0.000000 2.380419 6.213192 5.283364 7.167042 6.316992 6.116000 2.547081 3.899816 2.492348 1.493227 1.340361 0.000000 5.096535 9.782174 8.958203 3.567664 2.723103 2.438152 6.214935 7.444608 1.385468 4.907967 2.468420 3.697515 0.000000 5.136821 9.011876 7.718325 4.936367 4.937009 4.209666 5.302841 6.761347 1.385501 4.424410 2.467454 2.941892 2.415999 0.000000 6.464440 11.045552 10.070013 2.302538 2.302457 1.419896 7.412095 8.716106 2.399581 6.189902 3.747350 4.872731 1.394883 2.789770 0.000000 6.496091 10.369332 8.984682 4.116106 4.718129 3.713965 6.665673 8.140084 2.399475 5.813781 3.746566 4.327239 2.789725 1.394711 2.416074 0.000000 7.064078 11.310187 10.081798 2.721908 3.567109 2.437348 7.605390 9.021633 2.770707 6.570446 4.244330 5.125434 2.415981 2.415903 1.394922 1.394913 0.000000 4.315278 1.358064 1.221763 12.211954 11.198639 11.137820 2.527385 1.510200 7.564806 3.888960 6.292393 5.073584 8.721020 7.776000 9.931560 9.112748 10.105882 0.000000 3.115175 3.986072 2.791286 9.672588 8.820626 8.652858 1.096732 2.157546 5.134553 2.133846 4.037771 2.768129 6.302222 5.301791 7.425130 6.597023 7.552092 2.750337 0.000000 3.106612 4.040940 2.811948 9.846858 9.079359 8.844883 1.096582 2.157719 5.155538 2.135735 4.052785 2.779769 6.438154 5.185821 7.546544 6.510815 7.577625 2.785650 1.775251 0.000000 2.791487 2.612592 3.106931 11.191333 9.997471 10.054045 2.159741 1.096021 6.581973 2.807704 5.182975 4.206432 7.630131 7.029674 8.926859 8.419219 9.274734 2.126191 3.064209 2.484033 0.000000 2.742357 2.564316 3.139158 11.002021 9.717443 9.846302 2.156908 1.096275 6.534009 2.770538 5.134483 4.172462 7.477386 7.095811 8.789930 8.467516 9.228049 2.124167 2.507263 3.062501 1.778824 0.000000 2.517276 7.449877 7.016701 6.166207 4.833484 4.969085 4.163152 5.124065 2.173276 2.665325 1.087548 2.107562 2.652313 3.392868 4.035002 4.555984 4.810641 6.536960 4.544432 4.559489 5.172683 5.111335 0.000000 3.301737 6.332931 5.027391 7.365276 6.810665 6.430221 2.647898 4.157744 2.794819 2.194876 2.139962 1.083573 4.122626 2.727170 5.093747 4.047958 5.063702 5.073883 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.93797 0.74237 0.15621 0.08998 0.21542 1.17428 0.81390 0.76875 0.31617 0.85639 0.91875 0.85074 -0.09758 -0.17972 0.21421 1.17437 0.81405 0.75546 0.52889 0.91935 0.95543 0.75281 -0.06644 0.14805 0.23016 1.17435 0.81401 0.75749 0.55192 0.97051 0.91820 0.74057 0.16251 0.08481 0.20183 1.17460 0.81395 0.80773 0.21417 0.86838 0.86156 0.72868 0.10127 0.09611 0.17286 0.50997 0.23616 0.50994 0.23670 0.50806 0.22264 0.50770 0.22358 0.51380 0.20844 0.52068 0.24403 0.50902 0.18872 0.51945 0.22740 0.51791 0.23484 0.51006 0.19603 0.47827 0.14245 -3.4362 4.1330 -0.3417 5.3857 -121.4907 -108.8523 -103.1846 14.6037 -4.1059 -2.7357 -10.3149 2.3236 7.9913 14.6037 -4.1059 -2.7357 -366.7334 29.0992 2.9108 52.9629 47.7793 -12.7394 0.2766 -5.9357 -3.7570 17.2605 -10422.1328 -863.1436 -156.0431 450.2381 -222.3846 97.3117 -14.6307 11.9146 2.0929 -2237.2271 -1775.4955 -180.4187 -42.3511 -5.2529 -16.1039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:16,14,17,11,12,7,8,13,9,15,10,18,6,1,2,3,4,5/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1,18.1/rA:29O1OO1O1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s7;;s1s7;s9;s10s11;s9;s9;s6s13;s14;s15s16;s2s3s8;s7;s7;s8;s8;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113377 0.000000 4.923951 2.320366 0.000000 8.727043 13.553051 12.576385 0.000000 7.244223 12.293226 11.598125 2.280586 0.000000 7.492386 12.390265 11.504486 1.290240 1.289896 0.000000 2.447915 3.747090 2.899981 9.912619 8.867692 8.804158 0.000000 2.822231 2.405954 2.476583 11.150310 9.904069 9.984872 1.534980 0.000000 4.339363 8.800317 7.781262 4.825065 4.192698 3.799449 5.106130 6.418783 0.000000 1.268572 4.955146 4.318675 8.600336 7.411085 7.439650 1.528737 2.554300 3.893355 0.000000 2.872843 7.440335 6.589548 6.113973 5.073559 4.974258 3.834452 5.040318 1.469501 2.489728 0.000000 2.416643 6.267989 5.299090 7.356816 6.435510 6.270934 2.560580 3.909558 2.545688 1.490106 1.368591 0.000000 5.113368 9.912563 9.029326 3.647330 2.771900 2.492704 6.311538 7.508381 1.420995 4.958580 2.482737 3.784870 0.000000 5.309521 9.225672 7.951847 5.016359 5.015249 4.281137 5.481942 6.937922 1.427428 4.575015 2.549498 3.087960 2.445677 0.000000 6.502619 11.207384 10.206940 2.382069 2.383276 1.488765 7.541255 8.811091 2.443916 6.264276 3.775363 4.982042 1.407529 2.792375 0.000000 6.665295 10.617304 9.284422 4.184155 4.802924 3.782047 6.878156 8.342943 2.469450 5.978319 3.833682 4.493858 2.829365 1.408502 2.420117 0.000000 7.197694 11.555377 10.352108 2.772672 3.651563 2.496284 7.816442 9.208564 2.864971 6.724577 4.333839 5.300704 2.469948 2.450585 1.410710 1.412581 0.000000 4.250341 1.401196 1.252158 12.405720 11.259947 11.274934 2.530014 1.513347 7.615102 3.862224 6.305507 5.074553 8.785879 7.965295 10.042373 9.347370 10.323293 0.000000 3.216262 4.086803 3.234535 9.965039 9.090259 8.918200 1.108053 2.195162 5.172220 2.163091 4.063428 2.743259 6.455067 5.341749 7.593333 6.691955 7.727491 2.956789 0.000000 3.110557 3.999534 2.506483 10.071298 9.150464 9.009392 1.110468 2.174933 5.285917 2.154704 4.137963 2.853247 6.542896 5.507042 7.703803 6.864092 7.874238 2.620799 1.761058 0.000000 2.450606 2.788449 3.068716 11.083973 9.672649 9.874377 2.169642 1.108351 6.491376 2.643873 5.050507 4.111158 7.445212 7.188738 8.799935 8.593558 9.336666 2.140576 3.083785 2.662054 0.000000 3.104782 2.517433 3.266716 11.381580 10.084705 10.207381 2.202658 1.103381 6.731300 2.988148 5.357438 4.308639 7.765801 7.294184 9.073658 8.684985 9.510202 2.147343 2.481608 3.091132 1.756389 0.000000 2.489065 7.476024 6.892792 6.240018 4.818878 5.003601 4.142880 5.088449 2.195909 2.632881 1.100390 2.096802 2.652474 3.504674 4.057004 4.665198 4.906109 6.457619 4.548595 4.561751 4.890439 5.339825 0.000000 3.360652 6.401596 5.149004 7.618757 7.004423 6.650131 2.685261 4.195014 2.856122 2.213909 2.162129 1.097701 4.249357 2.856219 5.247272 4.225053 5.272140 5.130710 2.545735 2.750931 4.617044 4.637353 3.098338 0.000000 4.870994 9.883712 9.202084 3.962913 2.418088 2.682128 6.458066 7.490407 2.197013 4.993365 2.709541 4.077726 1.094452 3.451031 2.164765 3.923364 3.448042 8.842977 6.725070 6.776065 7.289540 7.701612 2.410403 4.767104 0.000000 5.203406 8.585217 7.182059 6.084962 6.089069 5.375926 4.890872 6.402818 2.188043 4.258131 2.791342 2.807356 3.441209 1.094862 3.887163 2.164458 3.434898 7.294681 4.635037 4.828698 6.784012 6.799136 3.873398 2.208124 4.365946 0.000000 7.465447 11.067882 9.601536 4.844772 5.774396 4.664591 7.376796 8.884007 3.457642 6.654963 4.718259 5.168517 3.923824 2.171898 3.415472 1.094473 2.171863 9.772302 7.085612 7.279730 9.229238 9.245718 5.632646 4.692230 5.017829 2.486845 0.000000 8.287236 12.626315 11.380930 2.428413 3.973999 2.693593 8.883448 10.289045 3.957492 7.814088 5.425918 6.382222 3.449140 3.453454 2.170914 2.199758 1.092914 11.384854 8.763245 8.915881 10.427130 10.586864 5.971632 6.304598 4.330719 4.352669 2.535797 0.000000 6.006368 0.995986 2.393479 14.356013 13.152982 13.212123 4.478296 3.272527 9.572842 5.776733 8.246192 7.030266 10.726197 9.916406 11.997003 11.292383 12.284200 1.968265 4.766442 4.546094 3.650691 3.477561 8.335553 7.069976 10.738577 9.215754 11.683452 13.343979 0.000000 1.4532490 0.1067520 0.1002238 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= 189 189 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 6741 LenP2D= 22021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.074149034484 -892.442043305314 0.632105729170 -891.020901219137 1.421142086177 -893.359412587158 -2.338511368021 -893.479697537270 -0.120284950112 -893.421796968700 0.057900568570 -893.490687062679 -0.068890093979 -893.551639524255 -0.060952461575 -893.552036635525 -0.000397111270 -893.552440320141 -0.000403684616 -893.552462451994 -0.000022131854 -893.552494038652 -0.000031586658 -893.552490038761 0.000003999891 -893.552494876061 -0.000004837300 -893.552494963675 -0.000000087614 -893.552495013763 -0.000000050088 -893.552495062276 -0.000000048513 -893.552495066431 -0.000000004155 -893.552495066589 -0.000000000158 -893.552495066616 -0.000000000027 -893.552495066637 -0.000000000021 -893.552495067 21 8.907694447705e+02 -4.391041178647e+03 1.456253535046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35191132e+00 1.62604998e+00 -1.34450098e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003512558 -0.052655949 -0.012737612 -0.017395355 -0.023682640 -0.002992136 -0.003626304 0.045718763 0.010844436 0.042697541 0.028035290 0.002702244 -0.010261960 -0.050161677 0.002495326 0.002586090 -0.001461469 0.000522225 -0.003389035 -0.005169064 -0.000666104 0.004851049 0.003394250 0.002263656 -0.036643467 -0.013992691 -0.002557221 0.002862534 0.044067936 0.009358703 0.027535553 -0.002859288 -0.000643320 -0.025482685 -0.001143562 0.000791135 0.008051931 -0.016551723 -0.000006310 0.008409427 0.028449289 -0.001133644 -0.023276419 0.015000722 -0.003058823 -0.001988228 0.006180269 -0.000317552 0.013784897 0.016142824 0.000683504 0.024751618 -0.024334599 -0.009448592 0.001083007 0.007229899 0.004539379 0.000963768 0.008602930 -0.000922305 -0.001338268 -0.006868900 -0.003143275 -0.001050477 -0.007572251 -0.001046137 -0.005652237 -0.008114326 -0.000245761 0.001902179 0.008697778 0.002475210 0.003144834 -0.004355067 0.000452246 -0.007346911 -0.000969917 -0.001181552 0.001480310 0.005310131 -0.000423263 0.006761659 -0.003794782 0.000873404 -0.009902490 0.006857826 0.002522140 0.052655949 0.015513088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.572353423532 -893.572384806558 -0.000031383026 -893.572385034906 -0.000000228348 -893.572384989346 0.000000045560 -893.572385100882 -0.000000111536 -893.572385112810 -0.000000011928 -893.572385114301 -0.000000001491 -893.572385114425 -0.000000000124 -893.572385114451 -0.000000000026 -893.572385114467 -0.000000000016 -893.572385114 10 8.895330847618e+02 -4.352891949165e+03 1.437993312958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819181 -18.812449 -18.812348 -18.776666 -18.767875 -14.222930 -10.048250 -10.004167 -9.992209 -9.964040 -9.955985 -9.954610 -9.954219 -9.952120 -9.949404 -9.936651 -9.926631 -9.924925 -1.122025 -1.025632 -0.966927 -0.961668 -0.945228 -0.836759 -0.773579 -0.747435 -0.741676 -0.713698 -0.661402 -0.657136 -0.611265 -0.581251 -0.558351 -0.529270 -0.509356 -0.495100 -0.480519 -0.473632 -0.473302 -0.461233 -0.452551 -0.439923 -0.434112 -0.424547 -0.422352 -0.406833 -0.395806 -0.383102 -0.377936 -0.369900 -0.358473 -0.354356 -0.345101 -0.340253 -0.334679 -0.320174 -0.304674 -0.285201 -0.280912 -0.275215 -0.268122 -0.250123 -0.244297 -0.243338 -0.219659 -0.151219 -0.131047 -0.071764 -0.060453 -0.054773 0.003099 0.030698 0.040833 0.065558 0.071221 0.079181 0.088907 0.099047 0.106894 0.115424 0.126996 0.129065 0.141116 0.150389 0.159427 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22.743702 31.329459 41.436851 41.441529 41.515935 41.522695 41.541241 29.116119 29.116667 29.116840 29.117313 29.117311 22.046816 15.958020 15.956453 15.954070 15.954636 15.954231 15.952970 15.954384 15.955228 15.953794 15.953309 15.955637 15.955410 2.500072 2.510679 2.820033 2.614718 2.854992 1.563828 1.703971 1.670375 1.565487 1.649908 1.792193 1.767691 1.636733 1.526866 1.875160 2.001230 1.557063 1.443983 1.708240 1.432503 1.733044 1.873675 1.188190 1.867714 1.646765 1.908655 1.584453 1.624564 1.544019 1.594882 1.068091 1.455018 1.704136 1.549193 1.647521 1.825914 1.754784 1.279810 1.366142 2.403350 2.237744 1.473332 2.389402 2.590121 2.402212 1.424792 2.344085 2.358076 1.684382 1.580986 2.197691 1.944786 1.746625 1.570338 2.544222 1.228132 1.739216 1.379876 1.606526 1.501179 1.454454 1.334313 1.621007 2.270805 1.797410 1.869408 1.955410 1.589457 1.466104 1.677640 1.674626 1.666448 1.599587 2.001364 1.547919 1.469286 1.282541 1.594424 1.407420 1.428690 1.370674 1.735191 1.357275 1.393694 1.361674 1.406767 2.125231 1.453494 2.093018 1.716104 1.542610 1.575907 1.513082 1.997275 2.170885 1.809815 1.669137 2.208030 1.889831 1.887392 2.415639 2.061967 1.519055 2.241181 1.579857 2.326101 1.681972 2.409441 3.056852 2.367392 2.581682 2.305673 2.598066 1.951387 2.287116 2.756087 3.168924 2.422785 2.364474 2.470679 2.160133 2.528942 2.603794 2.642748 2.114130 2.340490 2.390860 2.313905 2.730067 2.619365 2.526923 2.428400 2.634207 2.516477 2.591010 2.562011 2.606552 2.894054 2.901783 2.832131 2.876066 2.914023 2.954807 2.899246 2.736339 2.860022 2.781901 2.945321 2.996880 2.713909 2.802821 2.613588 2.776939 2.706068 2.710463 2.680564 2.801155 3.901786 2.893123 2.896032 2.930864 4.834856 4.765851 5.141283 5.171922 5.357202 57.410705 57.404084 57.411164 57.411034 57.406039 57.408145 57.398271 57.393446 57.376702 57.396830 57.395317 57.383543 80.066879 105.851714 105.855117 105.842967 105.845388 105.838639 8.895330847618D+02 PT4457.700S 2017-05-18T05:17:47.000+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 25 26 27 28 29 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.193227 -0.391725 -0.219727 -0.194304 -0.193388 0.028416 -0.517374 -0.484953 0.525247 0.169655 -0.262907 -0.312423 -0.532835 -0.391085 0.364122 -0.212139 -0.376203 0.160699 0.253865 0.253356 0.269301 0.268720 0.277757 0.235295 0.302258 0.253157 0.247243 0.293913 0.379288 0.00000 -14.22293 -10.04825 -10.00417 -9.99221 -9.96404 -9.95599 -9.95461 -9.95422 -9.95212 -9.94940 -9.93665 -9.92663 -9.92492 -1.12202 -1.02563 -0.96693 -0.96167 -0.94523 -0.83676 -0.77358 -0.74744 -0.74168 -0.71370 -0.66140 -0.65714 -0.61126 -0.58125 -0.55835 -0.52927 -0.50936 -0.49510 -0.48052 -0.47363 -0.47330 -0.46123 -0.45255 -0.43992 -0.43411 -0.42455 -0.42235 -0.40683 -0.39581 -0.38310 -0.37794 -0.36990 -0.35847 -0.35436 -0.34510 -0.34025 -0.33468 -0.32017 -0.30467 -0.28520 -0.28091 -0.27521 -0.26812 -0.25012 -0.24430 -0.24334 -0.21966 -0.15122 -0.13105 -0.07176 -0.06045 -0.05477 0.00310 0.03070 0.04083 0.06556 0.07122 0.07918 0.08891 0.09905 0.10689 0.11542 0.12700 0.12906 0.14112 0.15039 0.15943 0.16604 0.16745 0.17292 0.17466 0.18343 0.20374 0.20719 0.21712 0.22859 0.23002 0.23664 0.24849 0.25711 0.25926 0.26916 0.28022 0.28156 0.29315 0.29719 0.30081 0.31603 0.31924 0.32509 0.32727 0.33602 0.33670 0.34779 0.35872 0.36082 0.36467 0.37592 0.37784 0.38419 0.39358 0.42310 0.43489 0.43730 0.44813 0.45193 0.46540 0.46812 0.48622 0.48906 0.50263 0.51752 0.52653 0.53804 0.54455 0.54992 0.58929 0.59119 0.60260 0.60720 0.61975 0.63862 0.64486 0.66464 0.67472 0.69772 0.70218 0.72334 0.73123 0.74360 0.77217 0.78265 0.80241 0.81115 0.81706 0.82463 0.83789 0.87322 0.88640 0.90056 0.91635 0.92156 0.93824 0.94750 0.95988 0.97986 1.01883 1.03942 1.05538 1.07557 1.10051 1.16416 1.17577 1.20540 1.22763 1.26921 1.29865 1.35798 1.38721 1.40936 1.44480 1.53565 1.55480 1.63706 1.67451 1.73119 22.24667 22.38522 22.43080 22.49207 22.51320 22.56681 22.58873 22.61905 22.65353 22.67280 22.72202 22.74370 31.32946 41.43685 41.44153 41.51593 41.52270 41.54124 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81918 -18.81245 -18.81235 -18.77667 -18.76788 -14.22293 -10.04825 -10.00417 -9.99221 -9.96404 -9.95599 -9.95461 -9.95422 -9.95212 -9.94940 -9.93665 -9.92663 -9.92492 -1.12202 -1.02563 -0.96693 -0.96167 -0.94523 -0.83676 -0.77358 -0.74744 -0.74168 -0.71370 -0.66140 -0.65714 -0.61126 -0.58125 -0.55835 -0.52927 -0.50936 -0.49510 -0.48052 -0.47363 -0.47330 -0.46123 -0.45255 -0.43992 -0.43411 -0.42455 -0.42235 -0.40683 -0.39581 -0.38310 -0.37794 -0.36990 -0.35847 -0.35436 -0.34510 -0.34025 -0.33468 -0.32017 -0.30467 -0.28520 -0.28091 -0.27521 -0.26812 -0.25012 -0.24430 -0.24334 -0.21966 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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AuxInfo=1/0/N:16,14,17,11,12,7,8,13,9,15,10,18,6,1,2,3,4,5/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1,18.1/rA:29O1OO1O1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s7;;s1s7;s9;s10s11;s9;s9;s6s13;s14;s15s16;s2s3s8;s7;s7;s8;s8;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000052874 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13209999999987 0 1 AuxInfo=1/0/N:16,14,17,11,12,7,8,13,9,15,10,18,6,1,2,3,4,5/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1,18.1/rA:29O1OO1O1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s7;;s1s7;s9;s10s11;s9;s9;s6s13;s14;s15s16;s2s3s8;s7;s7;s8;s8;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15557.inp" -scrdir="/scratch/" chk=000052874-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052874 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000028 0.039752 0.011130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.085566e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.7931993368 202 476 202 65 65 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 29 29 29 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 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:16,14,17,11,12,7,8,13,9,15,10,18,6,1,2,3,4,5/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1,18.1/rA:29O1OO1O1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s7;;s1s7;s9;s10s11;s9;s9;s6s13;s14;s15s16;s2s3s8;s7;s7;s8;s8;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113376 0.000000 4.923951 2.320366 0.000000 8.727044 13.553051 12.576384 0.000000 7.244223 12.293226 11.598125 2.280585 0.000000 7.492386 12.390265 11.504486 1.290240 1.289896 0.000000 2.447915 3.747090 2.899981 9.912619 8.867692 8.804158 0.000000 2.822231 2.405954 2.476583 11.150311 9.904069 9.984872 1.534980 0.000000 4.339363 8.800317 7.781262 4.825065 4.192698 3.799449 5.106130 6.418783 0.000000 1.268573 4.955145 4.318675 8.600337 7.411085 7.439650 1.528737 2.554300 3.893355 0.000000 2.872842 7.440334 6.589547 6.113973 5.073560 4.974259 3.834451 5.040317 1.469501 2.489727 0.000000 2.416643 6.267989 5.299089 7.356816 6.435510 6.270935 2.560580 3.909558 2.545688 1.490106 1.368590 0.000000 5.113368 9.912562 9.029326 3.647330 2.771900 2.492705 6.311538 7.508381 1.420994 4.958580 2.482737 3.784870 0.000000 5.309521 9.225671 7.951847 5.016359 5.015248 4.281137 5.481942 6.937922 1.427427 4.575015 2.549498 3.087960 2.445676 0.000000 6.502619 11.207384 10.206939 2.382069 2.383275 1.488765 7.541255 8.811091 2.443916 6.264276 3.775364 4.982042 1.407529 2.792375 0.000000 6.665295 10.617304 9.284422 4.184155 4.802924 3.782047 6.878156 8.342943 2.469450 5.978319 3.833682 4.493858 2.829365 1.408502 2.420117 0.000000 7.197694 11.555376 10.352107 2.772673 3.651563 2.496285 7.816442 9.208564 2.864971 6.724577 4.333839 5.300704 2.469948 2.450584 1.410711 1.412581 0.000000 4.250341 1.401195 1.252159 12.405720 11.259947 11.274934 2.530014 1.513347 7.615102 3.862224 6.305507 5.074553 8.785879 7.965295 10.042373 9.347371 10.323293 0.000000 3.216262 4.086802 3.234535 9.965040 9.090259 8.918201 1.108053 2.195162 5.172220 2.163091 4.063428 2.743259 6.455067 5.341750 7.593334 6.691955 7.727490 2.956790 0.000000 3.110557 3.999534 2.506483 10.071298 9.150464 9.009392 1.110469 2.174934 5.285917 2.154704 4.137962 2.853247 6.542896 5.507042 7.703803 6.864092 7.874237 2.620799 1.761059 0.000000 2.450606 2.788449 3.068716 11.083973 9.672649 9.874377 2.169642 1.108351 6.491376 2.643872 5.050506 4.111157 7.445211 7.188738 8.799935 8.593558 9.336665 2.140576 3.083785 2.662054 0.000000 3.104781 2.517433 3.266717 11.381580 10.084705 10.207380 2.202658 1.103382 6.731300 2.988147 5.357437 4.308639 7.765801 7.294184 9.073658 8.684985 9.510201 2.147343 2.481607 3.091133 1.756389 0.000000 2.489065 7.476024 6.892792 6.240018 4.818878 5.003601 4.142880 5.088450 2.195909 2.632882 1.100391 2.096802 2.652474 3.504673 4.057004 4.665197 4.906109 6.457619 4.548596 4.561751 4.890439 5.339825 0.000000 3.360652 6.401595 5.149003 7.618757 7.004423 6.650132 2.685261 4.195013 2.856122 2.213909 2.162129 1.097701 4.249357 2.856220 5.247272 4.225054 5.272140 5.130710 2.545735 2.750930 4.617044 4.637353 3.098338 0.000000 4.870994 9.883711 9.202084 3.962913 2.418089 2.682128 6.458065 7.490406 2.197012 4.993365 2.709542 4.077725 1.094451 3.451030 2.164765 3.923363 3.448042 8.842977 6.725069 6.776064 7.289539 7.701612 2.410403 4.767104 0.000000 5.203406 8.585216 7.182058 6.084963 6.089070 5.375927 4.890872 6.402818 2.188043 4.258131 2.791342 2.807356 3.441209 1.094863 3.887164 2.164458 3.434898 7.294681 4.635037 4.828698 6.784011 6.799135 3.873398 2.208124 4.365946 0.000000 7.465447 11.067882 9.601537 4.844772 5.774396 4.664591 7.376796 8.884007 3.457642 6.654963 4.718260 5.168517 3.923825 2.171898 3.415473 1.094473 2.171862 9.772303 7.085612 7.279730 9.229238 9.245717 5.632646 4.692231 5.017829 2.486846 0.000000 8.287237 12.626315 11.380930 2.428414 3.973999 2.693594 8.883449 10.289045 3.957493 7.814089 5.425919 6.382222 3.449141 3.453454 2.170915 2.199758 1.092915 11.384855 8.763246 8.915881 10.427131 10.586864 5.971632 6.304599 4.330720 4.352669 2.535797 0.000000 6.006368 0.995986 2.393480 14.356013 13.152982 13.212123 4.478296 3.272526 9.572842 5.776733 8.246191 7.030266 10.726197 9.916406 11.997002 11.292383 12.284199 1.968264 4.766441 4.546094 3.650691 3.477562 8.335553 7.069976 10.738577 9.215753 11.683452 13.343980 0.000000 C12H11NO5 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 0 0 0 0 0 238.13209999999987 AuxInfo=1/0/N:16,14,17,11,12,7,8,13,9,15,10,18,6,1,2,3,4,5/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1,18.1/rA:29O1OO1O1O1NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;;s7;;s1s7;s9;s10s11;s9;s9;s6s13;s14;s15s16;s2s3s8;s7;s7;s8;s8;s11;s12;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4532491 0.1067520 0.1002238 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= 8515 NPrTT= 44367 LenC2= 6741 LenP2D= 22021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.085047221144 -892.347538630511 0.737508590633 -891.026089283034 1.321449347477 -893.346661504164 -2.320572221130 -893.490997873771 -0.144336369608 -893.372364146563 0.118633727209 -893.507624661751 -0.135260515189 -893.570920556850 -0.063295895098 -893.571385426301 -0.000464869451 -893.572358817941 -0.000973391640 -893.572382351341 -0.000023533401 -893.572381345990 0.000001005352 -893.572378519462 0.000002826527 -893.572381840408 -0.000003320946 -893.572381809878 0.000000030530 -893.572381892497 -0.000000082620 -893.572381937746 -0.000000045248 -893.572381940387 -0.000000002641 -893.572381940510 -0.000000000123 -893.572381940512 -0.000000000002 -893.572381940501 0.000000000011 -893.572381941 21 8.895330979845e+02 -4.352892025835e+03 1.437993346573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388178. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 8.35D+02 2.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 4.83D+02 6.67D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 9.50D-01 1.08D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 1.24D-03 3.95D-03. 75 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 2.38D-07 5.61D-05. 17 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 1.86D-11 5.64D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 5.20D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.813 -7.442 158.368 -3.116 0.070 72.424 531.393 -46.716 395.166 -7.977 1.968 118.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1377.900S 2017-05-18T05:23:40.000+02:00 -18.81918 -18.81245 -18.81235 -18.77667 -18.76788 -14.22293 -10.04825 -10.00417 -9.99221 -9.96404 -9.95599 -9.95461 -9.95422 -9.95212 -9.94941 -9.93665 -9.92663 -9.92493 -1.12202 -1.02563 -0.96693 -0.96167 -0.94523 -0.83676 -0.77358 -0.74744 -0.74168 -0.71370 -0.66140 -0.65714 -0.61126 -0.58125 -0.55835 -0.52927 -0.50936 -0.49510 -0.48052 -0.47363 -0.47330 -0.46123 -0.45255 -0.43992 -0.43411 -0.42455 -0.42235 -0.40683 -0.39581 -0.38310 -0.37794 -0.36990 -0.35847 -0.35436 -0.34510 -0.34025 -0.33468 -0.32017 -0.30467 -0.28520 -0.28091 -0.27521 -0.26812 -0.25012 -0.24430 -0.24334 -0.21966 -0.15122 -0.13105 -0.07176 -0.06045 -0.05477 0.00310 0.03070 0.04083 0.06556 0.07122 0.07918 0.08891 0.09905 0.10689 0.11542 0.12700 0.12906 0.14112 0.15039 0.15943 0.16604 0.16745 0.17292 0.17466 0.18343 0.20374 0.20718 0.21712 0.22859 0.23002 0.23664 0.24849 0.25711 0.25926 0.26916 0.28021 0.28156 0.29315 0.29719 0.30081 0.31602 0.31924 0.32509 0.32727 0.33602 0.33669 0.34780 0.35872 0.36082 0.36467 0.37592 0.37785 0.38418 0.39358 0.42309 0.43488 0.43730 0.44814 0.45193 0.46540 0.46812 0.48622 0.48907 0.50263 0.51753 0.52653 0.53804 0.54455 0.54992 0.58929 0.59119 0.60260 0.60720 0.61975 0.63863 0.64486 0.66464 0.67472 0.69772 0.70217 0.72334 0.73123 0.74359 0.77216 0.78265 0.80240 0.81115 0.81706 0.82462 0.83789 0.87322 0.88640 0.90056 0.91634 0.92156 0.93824 0.94750 0.95988 0.97986 1.01883 1.03941 1.05537 1.07557 1.10051 1.16416 1.17577 1.20540 1.22763 1.26920 1.29865 1.35799 1.38721 1.40936 1.44480 1.53565 1.55480 1.63707 1.67451 1.73119 22.24667 22.38522 22.43080 22.49207 22.51320 22.56681 22.58873 22.61905 22.65353 22.67280 22.72202 22.74370 31.32946 41.43685 41.44153 41.51593 41.52270 41.54124 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 25 26 27 28 29 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.228360 -0.411091 -0.242643 -0.199287 -0.197071 0.024072 -0.528450 -0.484860 0.517342 0.192144 -0.255435 -0.306907 -0.505281 -0.381327 0.362909 -0.197729 -0.360950 0.184654 0.243756 0.274832 0.287998 0.262494 0.276103 0.221901 0.295915 0.240294 0.243923 0.292483 0.378572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C C C C C C -0.228360 -0.032519 -0.242643 -0.199287 -0.197071 0.024072 -0.009862 0.065633 0.517342 0.192144 0.020668 -0.085006 -0.209365 -0.141034 0.362909 0.046193 -0.068468 0.184654 0.00000 1.03975218e+00 1.84936149e+00 -4.98833830e-01 2.98813363e+02 -7.44242655e+00 1.58368348e+02 -3.11638101e+00 7.02709719e-02 7.24236247e+01 -11.7086 -0.0009 0.0004 0.0005 1.4868 2.2432 14.2076 22.3671 38.0129 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9497 22.1804 38.0038 43.3055 50.5330 71.9083 92.9551 119.5786 146.0696 169.7476 176.5829 201.1253 274.3967 280.2251 285.5968 369.3456 418.0972 425.2171 479.5858 496.7233 512.6911 537.6568 550.4006 570.6095 586.6781 650.8308 655.3472 681.3076 696.7374 701.5799 767.6234 789.6277 820.2461 872.2342 877.6232 896.4515 936.9476 939.9371 950.2782 987.7653 1002.4413 1007.4761 1021.3104 1042.0962 1077.6003 1088.7393 1091.3029 1123.7300 1149.8986 1180.3746 1207.7913 1226.7030 1233.4075 1252.9965 1287.8659 1295.8629 1315.6876 1329.7647 1375.4659 1377.2202 1396.0574 1436.2925 1437.3478 1443.9820 1480.3538 1566.4165 1578.6030 1614.1505 1650.8041 1661.9112 2971.6228 3001.4589 3022.0033 3074.7320 3099.6155 3120.3902 3146.7606 3165.3010 3167.7327 3188.7207 3512.1199 8.1985 7.6190 6.7290 4.3351 13.2646 3.1399 5.8750 5.1402 2.5596 4.4274 6.5311 6.5820 7.6451 3.1159 6.7113 8.0273 5.7338 3.1854 3.2327 2.7456 2.8557 4.4074 3.3968 5.2927 4.1857 1.4366 6.5962 2.1853 5.9384 4.7740 6.4527 1.8385 1.5210 3.1869 2.3050 3.6961 3.9107 1.4849 1.4360 6.1225 1.3823 1.8904 1.3456 3.5381 2.1314 1.8774 1.7090 1.9199 1.2861 1.2070 2.4333 2.8859 1.3405 1.3367 1.8210 1.4993 1.3125 2.0954 2.8820 4.5326 5.2827 1.1738 2.8338 1.0938 2.6707 8.2122 6.1952 6.8778 5.8390 7.9678 1.0620 1.0658 1.0956 1.0947 1.0906 1.0902 1.0875 1.0937 1.0932 1.0966 1.0639 0.0009 0.0022 0.0057 0.0048 0.0200 0.0096 0.0299 0.0433 0.0322 0.0752 0.1200 0.1569 0.3391 0.1442 0.3225 0.6452 0.5905 0.3393 0.4381 0.3991 0.4423 0.7507 0.6063 1.0153 0.8488 0.3585 1.6691 0.5976 1.6985 1.3845 2.2402 0.6754 0.6029 1.4285 1.0460 1.7500 2.0227 0.7729 0.7640 3.5195 0.8184 1.1305 0.8270 2.2638 1.4582 1.3111 1.1992 1.4284 1.0019 0.9908 2.0914 2.5587 1.2015 1.2365 1.7796 1.4834 1.3386 2.1831 3.2125 5.0653 6.0661 1.4267 3.4494 1.3437 3.4483 11.8720 9.0960 10.5581 9.3751 12.9660 5.5253 5.6570 5.8954 6.0974 6.1733 6.2542 6.3449 6.4564 6.4634 6.5695 7.7321 1.4509 1.4582 0.5477 1.9194 1.5008 0.3898 1.0869 2.8390 0.9699 0.5863 1.8325 11.3618 1.4416 0.7179 2.6412 6.0300 22.7160 0.5258 12.5915 1.3411 65.4343 20.8626 27.6745 5.6608 13.5771 124.1312 14.2529 24.9092 8.7054 22.8726 17.0931 8.3373 42.0081 4.8029 12.4942 8.8476 3.3918 0.0713 6.9392 0.9661 3.4587 47.6092 41.7399 76.9660 332.4618 35.1583 21.5700 50.5726 2.3966 56.2999 158.5994 115.8693 41.7071 22.9752 26.4058 1.1226 38.2301 211.7208 6.6890 106.3533 50.5262 6.4706 42.0004 69.1556 43.1871 244.0139 1.6542 1.8725 127.0083 182.1772 38.8347 27.7214 7.3676 6.4968 0.0542 11.8633 4.0716 5.8264 8.9428 5.4409 27.4412 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.21 0.01 0.08 0.04 -0.07 -0.21 0.40 0.01 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