Gaussian 09 GINC-KIMIK2026 CBGUSER 000218473 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.59979999999985 0 1 AuxInfo=1/0/N:20,8,9,16,17,14,15,13,12,19,18,11,10,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37ClOOO1OO1CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s5s12;s11;s11;s14;s15;s1s16s17;s5s6;s19;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32407.inp" -scrdir="/scratch/" chk=000218473.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218473 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 20 18 7 11 10 12 10 13 19 19 8 9 10 21 22 23 24 25 26 14 15 13 27 28 29 30 16 31 17 32 18 33 18 34 20 35 36 37 1.7259 1.4532 1.3823 1.3803 1.4562 1.2039 1.4558 1.3819 1.2077 1.5256 1.5159 1.5541 1.0952 1.0993 1.1028 1.0989 1.0972 1.103 1.4123 1.3972 1.5247 1.1074 1.1061 1.1096 1.1056 1.3902 1.0883 1.399 1.0942 1.4022 1.0906 1.3944 1.0953 1.4869 1.1023 1.1026 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 10 13 2 2 2 8 8 9 7 7 7 21 21 22 7 7 7 24 24 25 3 3 4 2 2 14 3 3 3 13 13 27 5 5 5 12 12 29 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 5 5 6 19 19 19 35 35 36 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 12 19 8 9 10 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 4 7 7 14 15 15 13 27 28 27 28 28 12 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 6 20 20 35 36 37 36 37 37 122.5831 117.7051 118.4884 101.3183 111.8245 107.6502 113.4921 107.9264 113.7577 112.0972 110.7055 111.0748 108.1581 108.0612 106.5246 110.8076 111.7973 112.5169 107.8969 107.1002 106.4472 121.4141 109.9103 128.6524 111.4546 126.4873 122.0457 109.5948 102.1854 109.3512 112.1468 112.4646 110.5873 107.8461 110.4543 102.4831 112.3332 113.0734 110.1763 118.7818 119.5269 121.6906 118.7125 122.5226 118.7616 119.112 120.5354 120.3526 119.2928 119.4362 121.271 118.7754 119.1695 122.0551 121.8848 108.612 129.4994 112.6476 110.7116 110.7963 107.6695 107.8051 106.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 11 11 11 7 7 12 12 10 10 10 19 19 19 13 13 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 2 2 15 15 2 2 14 14 3 3 3 27 27 27 28 28 28 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 34 5 5 5 6 6 6 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 7 7 7 11 11 10 10 12 12 12 13 13 13 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 8 9 10 14 15 4 7 13 27 28 12 29 30 6 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 4 3 4 3 4 16 31 16 31 17 32 17 32 5 29 30 5 29 30 5 29 30 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 16 35 36 37 35 36 37 -179.6732 -58.4704 67.1798 175.7707 -5.496 -1.6501 179.9602 -89.1504 151.7553 34.554 101.5616 -21.5412 -138.9027 1.6722 -178.9759 -179.4532 59.681 -58.4522 60.5204 -60.3454 -178.4785 -66.5146 172.6196 54.4865 -43.6384 -164.0386 76.2332 70.2265 -50.1737 -169.9019 -165.8555 73.7443 -45.9839 -119.4946 62.2652 131.8789 -46.3613 4.9984 -173.2418 178.6603 -1.04 -0.1382 -179.8385 -178.5353 2.1373 0.0738 -179.2536 -111.2029 10.7455 136.2173 1.5518 123.5002 -111.0281 126.94 -111.1116 14.3601 0.0829 -179.8999 179.7765 -0.2063 0.0437 -179.994 179.3968 -0.6409 -179.9815 0.033 0.0013 -179.9841 179.9166 -0.098 -0.045 179.9404 -0.6541 -121.2758 120.2019 178.6326 58.011 -60.5114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 11097 LenP2D= 35220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.14D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00199 0.00226 0.00374 0.00428 0.00990 0.01106 0.02007 0.02066 0.02091 0.02106 0.02123 0.02134 0.02140 0.02159 0.02187 0.02317 0.02597 0.03777 0.04454 0.04896 0.04987 0.05399 0.05557 0.05611 0.05687 0.05801 0.05829 0.05937 0.06152 0.06999 0.07549 0.08196 0.08892 0.09927 0.11514 0.11735 0.14144 0.14913 0.15121 0.15651 0.15835 0.15966 0.15984 0.16009 0.16019 0.16051 0.16122 0.16126 0.16191 0.16485 0.16593 0.18078 0.20239 0.21756 0.21959 0.23580 0.23812 0.24812 0.24972 0.25110 0.25238 0.25576 0.25873 0.26543 0.27490 0.29258 0.29934 0.30249 0.30951 0.31699 0.32809 0.32907 0.33025 0.33098 0.33237 0.33393 0.33400 0.33468 0.33739 0.33791 0.33927 0.34042 0.34114 0.34191 0.34314 0.34710 0.34872 0.35062 0.35971 0.36816 0.37765 0.41231 0.41863 0.43732 0.44929 0.46088 0.46365 0.47136 0.48591 0.50649 0.55830 0.90055 0.93439 1.03805 RFO step: Lambda=-1.34266010D-08. 1 2 0.00113378 0.00000099 0.00000064 0.00000003 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 R30 R31 R32 R33 R34 R35 R36 R37 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45742 2.79409 2.66676 2.65661 2.81180 2.35553 2.81303 2.64831 2.36348 2.92719 2.91820 2.92701 2.08368 2.08426 2.08403 2.08582 2.08268 2.07911 2.67846 2.67580 2.88633 2.08033 2.08930 2.08317 2.08397 2.66205 2.06717 2.67257 2.06290 2.66320 2.06689 2.65576 2.06667 2.85540 2.08067 2.07853 2.08906 2.14549 2.01501 2.04724 1.79321 1.95515 1.91879 1.93466 1.86173 1.98816 1.92769 1.89943 1.92370 1.90772 1.91171 1.89313 1.89126 1.91334 1.96935 1.90381 1.89885 1.88641 2.14528 1.92320 2.21162 1.98050 2.20482 2.09781 1.95293 1.81848 1.90949 1.94211 1.90635 1.93331 1.92934 1.91983 1.82671 1.94589 1.91431 1.92425 2.10181 2.07238 2.10898 2.08334 2.14607 2.05372 2.07337 2.10337 2.10645 2.08944 2.08748 2.10626 2.07995 2.08265 2.12059 2.15308 1.92681 2.20324 1.93654 1.91470 1.90676 1.93072 1.88010 1.89410 3.13186 -1.07409 1.15512 3.00355 -0.15014 -0.00767 -3.07012 -1.41384 2.76920 0.70128 1.70533 -0.45109 -2.51796 0.03477 -3.09563 -3.10667 1.08223 -0.99182 1.08502 -1.00928 -3.08332 -1.08841 3.10049 1.02644 -0.92178 -2.99783 1.18201 1.06999 -1.00606 -3.10940 -3.11345 1.09369 -1.00965 -2.94803 0.27645 1.40298 -1.65573 -0.73726 2.48722 3.13300 -0.00330 0.00268 -3.13362 -3.13493 -0.00525 -0.00617 3.12351 -1.21833 0.92297 3.05936 0.80809 2.94938 -1.19741 2.94792 -1.19396 0.94243 0.00313 -3.13943 3.13932 -0.00324 0.00383 -3.14100 -3.12648 0.01188 3.13775 -0.00554 -0.00288 3.13702 -3.14123 0.00206 0.00363 -3.13627 -0.63885 -2.77742 1.43145 2.51433 0.37576 -1.69855 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 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 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00008 -0.00004 -0.00004 -0.00007 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00010 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 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-0.00014 -0.00005 -0.00005 0.00017 0.00016 0.00006 0.00005 0.00035 0.00030 0.00034 0.00036 0.00031 0.00035 0.00031 0.00026 0.00029 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00153 0.00183 0.00181 0.00124 0.00154 0.00151 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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-0.00004 0.00021 0.00027 0.00002 0.00007 0.00018 0.00014 0.00019 0.00022 0.00018 0.00023 0.00017 0.00013 0.00018 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00134 0.00177 0.00163 0.00106 0.00149 0.00135 3.45742 2.79420 2.66674 2.65655 2.81173 2.35552 2.81307 2.64831 2.36347 2.92717 2.91809 2.92707 2.08369 2.08426 2.08403 2.08582 2.08267 2.07913 2.67845 2.67581 2.88633 2.08033 2.08932 2.08317 2.08396 2.66205 2.06718 2.67255 2.06289 2.66321 2.06689 2.65577 2.06667 2.85542 2.08069 2.07858 2.08898 2.14535 2.01506 2.04720 1.79318 1.95513 1.91873 1.93475 1.86164 1.98827 1.92768 1.89945 1.92370 1.90770 1.91171 1.89314 1.89133 1.91339 1.96928 1.90379 1.89878 1.88645 2.14526 1.92321 2.21163 1.98056 2.20475 2.09781 1.95295 1.81851 1.90951 1.94208 1.90632 1.93329 1.92930 1.91983 1.82672 1.94587 1.91432 1.92429 2.10180 2.07239 2.10899 2.08335 2.14607 2.05371 2.07336 2.10337 2.10645 2.08943 2.08749 2.10626 2.07994 2.08264 2.12060 2.15305 1.92681 2.20327 1.93646 1.91467 1.90693 1.93043 1.88029 1.89415 3.13258 -1.07330 1.15599 3.00216 -0.15172 -0.00736 -3.06977 -1.41406 2.76897 0.70105 1.70550 -0.45087 -2.51779 0.03444 -3.09623 -3.10681 1.08209 -0.99198 1.08488 -1.00941 -3.08347 -1.08867 3.10024 1.02617 -0.92306 -2.99915 1.18065 1.06871 -1.00739 -3.11077 -3.11471 1.09238 -1.01101 -2.94798 0.27654 1.40314 -1.65552 -0.73720 2.48732 3.13278 -0.00351 0.00264 -3.13366 -3.13471 -0.00498 -0.00615 3.12358 -1.21815 0.92311 3.05955 0.80831 2.94956 -1.19718 2.94809 -1.19384 0.94260 0.00316 -3.13943 3.13934 -0.00325 0.00385 -3.14100 -3.12651 0.01183 3.13773 -0.00553 -0.00286 3.13706 -3.14124 0.00203 0.00364 -3.13628 -0.63751 -2.77565 1.43308 2.51539 0.37725 -1.69720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004568 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.270814e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 20 18 7 11 10 12 10 13 19 19 8 9 10 21 22 23 24 25 26 14 15 13 27 28 29 30 16 31 17 32 18 33 18 34 20 35 36 37 1.8296 1.4786 1.4112 1.4058 1.4879 1.2465 1.4886 1.4014 1.2507 1.549 1.5442 1.5489 1.1026 1.1029 1.1028 1.1038 1.1021 1.1002 1.4174 1.416 1.5274 1.1009 1.1056 1.1024 1.1028 1.4087 1.0939 1.4143 1.0916 1.4093 1.0938 1.4054 1.0936 1.511 1.101 1.0999 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 10 13 2 2 2 8 8 9 7 7 7 21 21 22 7 7 7 24 24 25 3 3 4 2 2 14 3 3 3 13 13 27 5 5 5 12 12 29 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 5 5 6 19 19 19 35 35 36 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 12 19 8 9 10 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 4 7 7 14 15 15 13 27 28 27 28 28 12 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 6 20 20 35 36 37 36 37 37 122.9274 115.4518 117.2979 102.7435 112.022 109.9385 110.8479 106.6694 113.9132 110.4485 108.8293 110.2202 109.3044 109.5328 108.4686 108.3613 109.6263 112.8355 109.08 108.796 108.0834 122.9155 110.1913 126.7167 113.4744 126.3266 120.1954 111.8945 104.191 109.4059 111.2745 109.2258 110.7703 110.5428 109.9984 104.663 111.4912 109.6819 110.2512 120.4246 118.7389 120.8358 119.3666 122.9605 117.6695 118.7952 120.5143 120.6905 119.716 119.604 120.6797 119.1722 119.3268 121.5009 123.3625 110.3978 126.2361 110.9554 109.7042 109.2493 110.6221 107.7218 108.5239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 11 7 7 12 12 10 10 10 19 19 19 13 13 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 2 2 15 15 2 2 14 14 3 3 3 27 27 27 28 28 28 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 34 5 5 5 6 6 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 7 7 7 11 11 10 10 12 12 12 13 13 13 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 8 9 10 14 15 4 7 13 27 28 12 29 30 6 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 4 3 4 3 4 16 31 16 31 17 32 17 32 5 29 30 5 29 30 5 29 30 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 16 35 36 37 35 36 179.4422 -61.5408 66.1833 172.0907 -8.6023 -0.4393 -175.9051 -81.007 158.6633 40.1804 97.7082 -25.8458 -144.2686 1.9919 -177.3667 -177.9989 62.007 -56.8273 62.1669 -57.8272 -176.6615 -62.3611 177.6447 58.8105 -52.8143 -171.7629 67.7241 61.3058 -57.6428 -178.1558 -178.3874 62.664 -57.8489 -168.9098 15.8391 80.3846 -94.8665 -42.2417 142.5071 179.5076 -0.1891 0.1536 -179.5431 -179.618 -0.3006 -0.3535 178.9639 -69.805 52.8822 175.2885 46.3 168.9872 -68.6065 168.9036 -68.4091 53.9971 0.1794 -179.8759 179.8696 -0.1856 0.2193 -179.9659 -179.134 0.6808 179.7798 -0.3173 -0.1648 179.7381 -179.9793 0.118 0.2079 -179.6948 -36.6034 -159.1347 82.0161 144.0608 21.5295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 283.59979999999985 AuxInfo=1/0/N:20,8,9,16,17,14,15,13,12,19,18,11,10,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37ClOOO1OO1CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s5s12;s11;s11;s14;s15;s1s16s17;s5s6;s19;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.851062 0.000000 7.024546 3.383301 0.000000 7.383749 3.022231 2.255400 0.000000 6.866986 6.058666 3.350410 4.717197 0.000000 5.120875 5.277255 3.566538 5.185222 2.265216 0.000000 6.850107 1.453215 2.404466 2.490319 5.555389 5.085593 0.000000 8.124572 2.304263 3.539091 2.968394 6.830841 6.577777 1.525631 0.000000 6.951943 2.459197 2.638970 3.729194 5.562286 4.761462 1.515881 2.543465 0.000000 6.982089 2.428281 1.380304 1.203885 4.421535 4.519976 1.554088 2.490439 2.571236 0.000000 4.478335 1.382293 3.653514 3.648277 5.625070 4.489024 2.487187 3.648892 3.040834 3.055221 0.000000 7.540804 4.632366 1.456168 2.697733 2.409304 3.546618 3.775582 4.768476 4.080949 2.427881 4.750016 0.000000 6.565763 4.950655 2.436054 3.332474 1.455840 2.726269 4.500432 5.693351 4.846357 3.211350 4.660377 1.524713 0.000000 3.987844 2.309440 5.032296 4.699483 6.760591 5.508573 3.691578 4.557704 4.290994 4.319111 1.412324 6.049661 5.796522 0.000000 3.995470 2.481889 3.199252 3.867051 4.501913 3.122252 2.999530 4.441523 3.137134 3.144769 1.397189 4.111026 3.780079 2.457809 0.000000 2.697150 3.601142 5.835390 5.696784 6.931373 5.455910 4.884533 5.892849 5.302769 5.334978 2.412087 6.692214 6.146514 1.390243 2.823241 0.000000 2.696091 3.718343 4.367677 5.041211 4.767593 3.041425 4.393245 5.810310 4.430810 4.448503 2.405683 5.022170 4.310202 2.818804 1.398969 2.446597 0.000000 1.725879 4.126480 5.542153 5.821405 6.034657 4.372968 5.145031 6.399242 5.339486 5.367223 2.752458 6.236016 5.487280 2.407423 2.410465 1.402178 1.394401 0.000000 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1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74380 1.22406 0.97416 1.01015 1.08422 0.92422 1.78785 1.79910 1.80229 0.22801 0.22735 0.22768 0.73964 0.88004 0.91429 0.62868 0.86726 0.96562 1.13228 0.85934 0.93944 0.91705 1.09725 1.07164 1.28626 0.27732 0.25544 0.44538 1.13233 0.85931 0.94565 0.89150 1.14019 1.09257 1.21284 0.32936 0.27406 0.38164 1.13245 0.85919 0.97555 0.83089 1.15345 1.17461 1.08387 0.37789 0.38743 0.19886 1.13237 0.85929 0.95318 0.86939 1.09354 1.20908 1.13548 0.28547 0.40364 0.31469 1.13241 0.85925 0.97010 0.83831 1.19663 1.07829 1.14966 0.39179 0.19497 0.39622 1.17445 0.81385 0.75138 0.46104 0.91803 0.72276 0.88362 0.03098 0.01085 -0.01346 1.17420 0.81422 0.72578 0.70793 0.84602 0.93540 0.95053 0.12170 0.22896 0.24480 1.17417 0.81425 0.72436 0.69621 0.94359 0.93857 0.85984 0.20641 0.22876 0.12991 1.17458 0.81379 0.80638 0.25523 0.76970 0.81940 0.87824 0.11174 0.10409 0.08073 1.17440 0.81396 0.77673 0.28207 0.80431 0.92040 0.83589 0.01694 -0.13664 0.15288 1.17439 0.81412 0.75181 0.60741 0.88897 0.80578 0.90720 0.08696 0.09945 0.17187 1.17437 0.81413 0.74947 0.62399 0.75154 0.94934 0.90449 0.03031 0.16367 0.14687 1.17432 0.81407 0.75025 0.54584 0.94539 0.89648 0.79854 0.13053 0.10779 0.22763 1.17427 0.81403 0.75030 0.49740 0.90425 0.94289 0.81503 -0.00487 0.15915 0.25434 1.17436 0.81407 0.75349 0.50548 0.90875 0.93073 0.78965 -0.07524 0.16312 0.22304 1.17435 0.81396 0.75012 0.55436 0.95437 0.89783 0.77593 0.20150 -0.07425 0.19004 1.17434 0.81397 0.74723 0.64034 0.82308 0.91836 0.86620 -0.05050 0.02816 0.23684 1.17459 0.81402 0.81683 0.18437 0.83867 0.86570 0.76931 0.07710 0.06988 0.09933 1.17413 0.81435 0.72777 0.70552 0.89901 0.92414 0.93874 0.17188 0.19789 0.21128 0.51270 0.27523 0.50912 0.25134 0.50644 0.23277 0.50875 0.25471 0.51088 0.26296 0.50971 0.24111 0.50853 0.24277 0.50810 0.24640 0.50213 0.22667 0.51180 0.24450 0.51357 0.22550 0.51042 0.20094 0.51445 0.23270 0.50800 0.19803 0.50465 0.23321 0.50254 0.24500 0.50307 0.24820 -0.1666 -4.6525 -1.6694 4.9458 -118.6168 -118.0383 -125.7772 -11.9840 4.3927 3.3751 2.1939 2.7725 -4.9664 -11.9840 4.3927 3.3751 -8.0163 -152.3431 18.1631 -23.9405 -87.2728 -22.3600 -0.6539 -52.9389 11.8328 4.2133 -3625.7623 -4291.3911 -642.5704 -221.3063 -57.0127 -199.8455 -6.1751 -44.4029 -90.1520 -1373.8556 -763.9030 -838.3624 21.5370 -73.8280 -50.1119 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 0 0 0 0 0 0 0 0 283.59979999999985 AuxInfo=1/0/N:20,8,9,16,17,14,15,13,12,19,18,11,10,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37ClOOO1OO1CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s5s12;s11;s11;s14;s15;s1s16s17;s5s6;s19;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038820 0.000000 8.224940 3.703422 0.000000 6.907442 2.844094 2.331204 0.000000 8.602452 6.087342 3.050297 4.370662 0.000000 6.511934 4.728746 3.219049 3.933803 2.335821 0.000000 7.046178 1.478569 2.424576 2.502285 5.057214 4.063804 0.000000 8.365280 2.365588 3.071086 3.309249 6.048999 5.449499 1.549004 0.000000 7.171796 2.506620 2.837606 3.708982 4.869959 3.627281 1.544245 2.546902 0.000000 7.216252 2.479360 1.405815 1.246493 3.989620 3.474617 1.548907 2.484951 2.592860 0.000000 4.634912 1.411191 4.353140 3.221335 6.136724 4.403829 2.538901 3.736187 3.132927 3.134408 0.000000 8.863114 4.921866 1.487943 2.738789 2.478804 3.566900 3.804000 4.357559 4.288270 2.447075 5.414915 0.000000 8.275711 5.467594 2.498359 3.234526 1.488591 2.786151 4.553020 5.469048 4.832741 3.184617 5.579570 1.527379 0.000000 4.110802 2.365149 5.725189 4.352005 7.504344 5.693148 3.761948 4.683576 4.357374 4.442883 1.417378 6.753727 6.900872 0.000000 4.121495 2.522670 4.170715 3.258563 5.242841 3.289790 3.060564 4.529862 3.286373 3.197426 1.415972 5.044126 4.840130 2.456165 0.000000 2.801286 3.680641 6.715570 5.270405 8.057392 6.078754 4.977530 6.036850 5.398884 5.484553 2.452673 7.622595 7.517648 1.408695 2.842927 0.000000 2.800213 3.780238 5.451156 4.410420 6.006721 3.914373 4.469175 5.918279 4.575057 4.534042 2.443195 6.159911 5.684825 2.822410 1.414262 2.455805 0.000000 1.829589 4.210106 6.580549 5.276381 7.385508 5.311275 5.240918 6.537120 5.466931 5.501628 2.805327 7.348295 6.972935 2.425512 2.438374 1.409307 1.405368 0.000000 7.716277 5.666776 3.325120 4.554144 1.401425 1.250702 4.759059 5.961473 4.254112 4.025274 5.530902 3.344953 2.468479 6.866820 4.502930 7.315289 5.158004 6.557877 0.000000 8.615298 6.822056 4.494015 5.998811 2.392333 2.466095 5.853475 6.976194 5.028602 5.336411 6.693565 4.556613 3.783474 7.999456 5.657973 8.397417 6.204691 7.583686 1.511013 0.000000 9.227457 3.351811 2.796050 3.697167 5.750129 5.523749 2.192863 1.102638 2.815509 2.739381 4.650037 4.000704 5.271687 5.707658 5.242852 7.026914 6.655464 7.412381 5.807060 6.712003 0.000000 8.513113 2.595047 4.040360 4.271444 6.918217 6.105123 2.172261 1.102945 2.755525 3.450502 3.947710 5.397980 6.455572 4.681304 4.906429 6.056459 6.231473 6.699715 6.678597 7.578198 1.798995 0.000000 8.499482 2.570704 3.501340 3.133604 6.516426 6.029851 2.190087 1.102820 3.504932 2.705613 3.925543 4.550953 5.705252 4.709360 4.839315 6.076072 6.177954 6.683553 6.572547 7.716224 1.801433 1.789788 0.000000 7.303227 2.687958 3.882341 4.569758 5.936871 4.565920 2.162603 2.775971 1.103768 3.523796 3.341112 5.354880 5.935398 4.305549 3.759007 5.372222 4.941269 5.618803 5.235225 5.870140 3.173725 2.526157 3.764350 0.000000 8.158780 3.444988 2.563802 4.094888 4.517711 3.741791 2.177756 2.764832 1.102105 2.862821 4.175090 3.965367 4.646715 5.436102 4.213557 6.481387 5.494466 6.485046 4.042187 4.647780 2.580570 3.069191 3.791541 1.796729 0.000000 6.451577 2.869163 3.100270 3.839020 4.452729 2.802613 2.216732 3.524321 1.100219 2.874058 2.983177 4.386043 4.570550 4.243307 2.689869 5.046955 3.828843 4.856939 3.590508 4.344259 3.822481 3.784781 4.374893 1.792021 1.782659 0.000000 9.863188 5.719067 2.056458 3.757250 2.649146 4.174305 4.450427 4.780857 4.741859 3.294410 6.326182 1.100865 2.182880 7.688021 5.982757 8.605110 7.124172 8.340256 3.664406 4.590130 4.181746 5.777318 5.056999 5.767977 4.173003 4.927137 0.000000 9.022882 4.993075 2.128271 2.460803 3.422765 4.390315 4.052400 4.421748 4.873277 2.593248 5.538513 1.105613 2.160419 6.771991 5.324895 7.667725 6.427166 7.500323 4.318171 5.604801 4.154878 5.517555 4.340708 5.888741 4.679398 5.065722 1.815909 0.000000 7.224924 4.916901 2.725753 2.737288 2.133899 2.395007 4.261628 5.376844 4.636374 2.920011 4.808428 2.186733 1.102367 6.062966 3.968672 6.567105 4.701601 5.966430 2.567799 4.042388 5.404039 6.322575 5.560962 5.705521 4.705019 4.243629 3.098745 2.573388 0.000000 8.957942 6.424912 3.444149 3.950964 2.064736 3.718422 5.556344 6.375096 5.920934 4.110016 6.515520 2.164166 1.102788 7.784097 5.763168 8.343996 6.500022 7.759227 3.264433 4.413888 6.133510 7.403205 6.501433 7.023444 5.703840 5.671237 2.575907 2.452383 1.809126 0.000000 4.983042 2.527811 6.162397 4.777883 8.255604 6.568258 3.999383 4.573693 4.725938 4.846641 2.167157 7.249672 7.586821 1.093901 3.437608 2.181921 3.916099 3.426484 7.692128 8.826385 5.660311 4.408663 4.476430 4.514976 5.775239 4.840703 8.140294 7.182949 6.819062 8.466430 0.000000 4.950676 2.854434 3.354661 2.906046 4.166944 2.240327 2.833067 4.373780 2.885498 2.661419 2.208754 4.162109 3.871683 3.463657 1.091638 3.933684 2.150735 3.411344 3.427420 4.631488 4.883063 4.901488 4.792022 3.620867 3.612775 2.167730 5.057446 4.593199 3.075450 4.842349 4.362235 0.000000 2.933870 4.543418 7.751185 6.220092 9.144400 7.162556 5.919428 6.849894 6.367602 6.483937 3.446313 8.659152 8.575537 2.178388 3.936668 1.093753 3.445968 2.180812 8.402334 9.467363 7.883796 6.774396 6.816213 6.235174 7.462150 6.067661 9.647954 8.649533 7.612442 9.376326 2.524766 5.027289 0.000000 2.933456 4.685107 5.729297 4.892273 5.704120 3.604990 5.150230 6.663050 5.097784 5.016564 3.433722 6.266267 5.538687 3.916040 2.173545 3.446391 1.093632 2.177043 4.789774 5.738125 7.289552 7.048910 6.975346 5.567706 5.894349 4.202984 7.198277 6.620643 4.551159 6.279353 5.009717 2.461523 4.348876 0.000000 9.382114 7.754768 5.132271 6.632677 2.518281 3.278079 6.755090 7.825313 6.034578 6.072668 7.628763 4.896387 3.984277 8.940742 6.554824 9.305832 7.042187 8.435352 2.164594 1.101043 7.490040 8.494879 8.508453 6.914614 5.594451 5.393343 4.807646 5.908847 4.387802 4.355458 9.782609 5.511561 10.376817 6.491553 0.000000 8.130945 6.998886 5.201644 6.494671 3.310293 2.648967 6.195084 7.428631 5.240258 5.848870 6.694482 5.423226 4.586550 7.905173 5.574081 8.157851 5.922319 7.253292 2.147949 1.099911 7.283451 7.929155 8.206499 5.960972 5.016243 4.399748 5.573395 6.439884 4.627462 5.253354 8.786239 4.649650 9.192309 5.362495 1.809743 0.000000 9.223673 6.807049 4.373075 6.194447 2.832304 3.035173 5.698857 6.653295 4.729447 5.351216 6.870037 4.608929 4.184732 8.204367 6.005525 8.741242 6.717816 8.063988 2.146309 1.105481 6.269461 7.185974 7.481394 5.499101 4.153034 4.213517 4.458021 5.707855 4.585150 4.885709 8.939383 4.990292 9.810415 6.391002 1.781963 1.790111 0.000000 0.4057682 0.1823127 0.1442634 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 11006 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1378.17595851699 -1378.14292572975 0.033032787245 -1378.43350831258 -0.290582582827 -1378.44633941998 -0.012831107405 -1378.60798415564 -0.161644735661 -1378.61242186503 -0.004437709390 -1378.61272138193 -0.000299516894 -1378.61287950870 -0.000158126769 -1378.61289292763 -0.000013418939 -1378.61283271632 0.000060211315 -1378.61283187003 0.000000846288 -1378.61283316738 -0.000001297351 -1378.61283326737 -0.000000099987 -1378.61283331696 -0.000000049587 -1378.61283331935 -0.000000002397 -1378.61283331940 -0.000000000052 -1378.61283331941 -0.000000000006 -1378.61283331944 -0.000000000032 -1378.61283332 18 1.374287975058e+03 -6.745074877371e+03 2.240342022866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55317296e-02 -1.83044097e+00 -6.56794999e-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 30 31 32 33 34 35 36 37 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042423566 0.022326750 0.005655293 -0.011533218 0.007946740 0.003252659 0.001654189 -0.001545978 -0.020574969 -0.022893500 -0.000568222 0.065637175 0.007206556 -0.016435489 0.005939648 -0.009605688 0.060229744 -0.022428861 -0.007507742 -0.006428960 0.007264918 -0.011798298 -0.001099400 0.002440865 0.009942169 -0.002824768 -0.014256508 0.011853094 0.005446014 -0.055814222 -0.006604517 0.010605492 0.004406254 -0.006614752 -0.008339746 -0.000010424 0.001784152 -0.001474987 0.015229427 0.001061082 -0.001972786 -0.000877398 0.001434490 -0.010722006 -0.003661021 0.000277336 0.007867508 0.002390817 0.008838424 -0.003634495 -0.001717718 -0.021904576 -0.011627802 -0.002978117 0.010512218 -0.047484666 0.015548173 0.017135901 -0.010481488 -0.008505630 -0.001088963 -0.005810827 -0.002250543 0.002149802 0.001971741 -0.003922233 0.003225883 -0.001124744 0.001104218 -0.003922737 0.003826922 0.000430476 -0.003136747 -0.003534916 0.000133013 -0.004719057 0.000391700 -0.001918226 0.003252286 -0.000536379 0.007867493 0.001788307 0.000359699 -0.000148703 -0.002004267 -0.004277532 0.000905957 -0.005763931 0.002893285 -0.001282720 -0.003177198 0.000451805 0.000462437 0.002431514 0.004402018 0.002513798 0.000734704 0.002379146 0.000800007 -0.002168069 0.001165230 0.000240404 -0.003053957 0.002814918 0.001028858 0.000246562 0.002698454 -0.000833599 -0.000455017 0.002148027 -0.002070998 0.065637175 0.013816770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1378.64028065977 -1378.64029404086 -0.000013381092 -1378.64029365153 0.000000389333 -1378.64029409118 -0.000000439656 -1378.64029409488 -0.000000003700 -1378.64029409635 -0.000000001470 -1378.64029409647 -0.000000000115 -1378.64029409647 0.000000000001 -1378.64029410 8 1.373063601400e+03 -6.674457105624e+03 2.205939361556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.687880 -18.822877 -18.822200 -18.788974 -18.778289 -18.776231 -10.049195 -10.040406 -9.993506 -9.979226 -9.976622 -9.962301 -9.950496 -9.921368 -9.910633 -9.908894 -9.903895 -9.901439 -9.901215 -9.896043 -9.166910 -6.992593 -6.978914 -6.978737 -1.027933 -1.021273 -0.965691 -0.950073 -0.944164 -0.795361 -0.759192 -0.740660 -0.726846 -0.692154 -0.679991 -0.651543 -0.635430 -0.627112 -0.580251 -0.557696 -0.544803 -0.528933 -0.505674 -0.483478 -0.465026 -0.454470 -0.437828 -0.436067 -0.434269 -0.424022 -0.420031 -0.414233 -0.403966 -0.402177 -0.390522 -0.381334 -0.377709 -0.372294 -0.370769 -0.359012 -0.352642 -0.350110 -0.343651 -0.341187 -0.330089 -0.329892 -0.320003 -0.317062 -0.305838 -0.300441 -0.287662 -0.278884 -0.265253 -0.254997 -0.252571 -0.247148 -0.239847 -0.226255 -0.186335 -0.067035 -0.059000 -0.037200 -0.024183 -0.000756 0.018155 0.044422 0.057515 0.073733 0.085059 0.094086 0.098642 0.105991 0.111990 0.114376 0.117549 0.124453 0.127868 0.135299 0.142865 0.146483 0.155759 0.159088 0.160338 0.162227 0.164397 0.173481 0.180344 0.185552 0.189425 0.193832 0.196542 0.214067 0.221654 0.223347 0.229834 0.235519 0.241317 0.246756 0.253402 0.266245 0.267794 0.272743 0.275679 0.282859 0.293103 0.302421 0.312125 0.313292 0.319603 0.333811 0.338928 0.345685 0.349390 0.358712 0.367263 0.372228 0.374802 0.380447 0.391489 0.397878 0.401528 0.404680 0.415159 0.423498 0.428883 0.434977 0.436568 0.454236 0.462579 0.468671 0.476116 0.491936 0.505607 0.523532 0.524954 0.537774 0.552330 0.558075 0.576889 0.607960 0.620412 0.629740 0.640689 0.668156 0.687476 0.699669 0.706867 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97445 1.01060 1.08542 0.92860 1.79107 1.79486 1.80174 0.22829 0.22801 0.22805 0.77378 0.82186 0.90343 0.74851 0.81991 0.97252 1.13233 0.85934 0.94088 0.92400 1.12915 1.01062 1.29070 0.34103 0.21541 0.45265 1.13241 0.85925 0.94986 0.90817 1.23437 1.00744 1.17045 0.45173 0.17767 0.37358 1.13254 0.85911 0.97808 0.85821 1.04163 1.26561 1.06815 0.37161 0.41240 0.21551 1.13242 0.85928 0.95346 0.88920 1.16824 1.18100 1.06340 0.38188 0.37409 0.24957 1.13250 0.85919 0.97105 0.86585 1.11337 1.05947 1.21471 0.40069 0.21173 0.43167 1.17451 0.81384 0.74680 0.50643 0.91769 0.70067 0.87730 0.01985 0.02032 0.00788 1.17424 0.81419 0.72678 0.71141 0.83581 0.93525 0.94226 0.11815 0.21099 0.24319 1.17421 0.81430 0.72413 0.71268 0.93091 0.93937 0.85432 0.20682 0.20780 0.14658 1.17468 0.81380 0.80781 0.28048 0.72871 0.80459 0.89116 0.16580 0.06724 0.05007 1.17446 0.81402 0.77680 0.29008 0.83145 0.88602 0.81371 -0.00801 -0.15315 0.17859 1.17441 0.81414 0.75090 0.60726 0.89676 0.84317 0.84980 0.08095 0.13731 0.13846 1.17440 0.81418 0.74999 0.61569 0.82433 0.98267 0.78657 0.04982 0.20627 0.10406 1.17435 0.81410 0.75003 0.55483 0.93946 0.89653 0.79043 0.16117 0.06570 0.23872 1.17431 0.81405 0.75172 0.51974 0.88990 0.95570 0.79285 -0.01455 0.16943 0.25506 1.17439 0.81412 0.75396 0.51456 0.89276 0.94450 0.77856 -0.07792 0.16673 0.22956 1.17438 0.81405 0.75194 0.54531 0.94620 0.89448 0.77452 0.18491 -0.05481 0.22518 1.17448 0.81402 0.74717 0.65184 0.82731 0.86751 0.84373 -0.03072 -0.01920 0.24461 1.17470 0.81403 0.81720 0.21669 0.76191 0.84138 0.81620 0.10922 0.05151 0.07339 1.17416 0.81435 0.72799 0.71315 0.91536 0.94032 0.89244 0.19183 0.20552 0.17014 0.50839 0.27074 0.50783 0.25306 0.50779 0.24459 0.50778 0.26199 0.50742 0.26103 0.51012 0.22710 0.51177 0.24359 0.50620 0.25601 0.50501 0.21824 0.51148 0.25499 0.51143 0.23543 0.51101 0.19484 0.51206 0.23521 0.51173 0.23138 0.50407 0.24352 0.50425 0.24586 0.50141 0.24576 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 30 31 32 33 34 35 36 37 Cl O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.078957 -0.296094 -0.264933 -0.202839 -0.252543 -0.260230 0.214692 -0.712270 -0.711119 0.215660 0.396013 -0.293154 -0.307972 -0.385309 -0.308201 -0.191215 -0.256165 -0.120761 0.323759 -0.745252 0.220865 0.239105 0.247622 0.230226 0.231547 0.262777 0.244637 0.237788 0.276754 0.233527 0.253140 0.294149 0.252723 0.256898 0.252414 0.249888 0.252831 0.00000 -3.83824682e-01 -2.53862025e+00 -7.75696088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9756 -6.4525 -1.9716 6.8172 -119.8345 -121.9810 -122.4113 -10.0581 0.2251 -3.9455 1.5744 -0.5720 -1.0024 -10.0581 0.2251 -3.9455 -17.2036 -248.1146 -11.6666 -51.7482 -97.2897 -18.7818 2.9481 -95.4612 4.2128 8.0128 -2560.0979 -6342.8755 -856.6882 -286.3994 -104.1730 -475.7618 -281.0338 -75.1073 -258.1810 -1524.5319 -568.0450 -1171.5043 -61.6547 -104.0590 -103.5208 0 -1378.6402941 7.415E-9 1.053E-5 1.1705403,-0.4252922,-0.7452481,-7.4779476,0.1673427,-2.9333999 C01 [X(C14H17Cl1O5)] -0.3838247 -2.5386203 -0.7756961 @ 0.000006213 -0.000000687 -0.000002015 -0.000004558 0.000021051 0.000025446 0.000001610 0.000012812 0.000019576 0.000000369 -0.000002405 -0.000005893 -0.000004293 -0.000001504 -0.000005061 0.000003773 -0.000022739 0.000007808 0.000023457 -0.000023930 -0.000037205 -0.000000082 0.000008015 0.000004566 -0.000011390 0.000006087 0.000013633 -0.000006622 -0.000011281 0.000003923 0.000000838 0.000003153 -0.000013562 -0.000006222 0.000011816 -0.000013664 0.000001852 -0.000005525 0.000014167 0.000004620 0.000000303 -0.000006937 -0.000001581 -0.000004097 0.000003323 0.000006807 0.000006121 -0.000001372 0.000002173 -0.000005627 -0.000002242 -0.000003162 -0.000006469 -0.000003615 -0.000011330 0.000023030 -0.000005452 -0.000051946 -0.000012257 -0.000025258 -0.000001294 0.000001756 -0.000001551 0.000000148 0.000001247 -0.000002805 0.000002118 0.000003974 -0.000000534 0.000002268 -0.000001995 -0.000002572 0.000001250 -0.000000218 -0.000000253 0.000002479 0.000002945 0.000001645 -0.000002517 0.000000563 0.000003705 -0.000003386 0.000002110 0.000003693 -0.000004940 0.000002463 0.000000621 -0.000003701 0.000001697 0.000000372 0.000002899 0.000001691 -0.000004147 0.000001922 -0.000000938 -0.000002105 0.000004159 -0.000000441 -0.000003611 0.000002704 -0.000000526 0.000001803 0.000016453 -0.000000112 0.000008406 0.000020405 -0.000007918 0.000011341 0.000008508 -0.000002161 0.000015824 283.59979999999985 AuxInfo=1/0/N:20,8,9,16,17,14,15,13,12,19,18,11,10,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37ClOOO1OO1CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s5s12;s11;s11;s14;s15;s1s16s17;s5s6;s19;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000218473 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.59979999999985 0 1 AuxInfo=1/0/N:20,8,9,16,17,14,15,13,12,19,18,11,10,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37ClOOO1OO1CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s5s12;s11;s11;s14;s15;s1s16s17;s5s6;s19;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13380.inp" -scrdir="/scratch/" chk=000218473-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218473 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000057 0.131760 0.028318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.8138353018 242 560 242 79 79 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 37 37 37 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 0 0 0 0 0 0 0 0 283.59979999999985 AuxInfo=1/0/N:20,8,9,16,17,14,15,13,12,19,18,11,10,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37ClOOO1OO1CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s5s12;s11;s11;s14;s15;s1s16s17;s5s6;s19;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038819 0.000000 8.224940 3.703423 0.000000 6.907442 2.844095 2.331204 0.000000 8.602452 6.087341 3.050296 4.370662 0.000000 6.511933 4.728746 3.219049 3.933804 2.335822 0.000000 7.046178 1.478570 2.424576 2.502286 5.057213 4.063804 0.000000 8.365279 2.365588 3.071086 3.309249 6.048999 5.449499 1.549004 0.000000 7.171795 2.506620 2.837606 3.708982 4.869959 3.627280 1.544245 2.546902 0.000000 7.216252 2.479360 1.405816 1.246493 3.989620 3.474617 1.548907 2.484951 2.592860 0.000000 4.634911 1.411191 4.353140 3.221335 6.136724 4.403829 2.538902 3.736187 3.132927 3.134408 0.000000 8.863114 4.921866 1.487943 2.738789 2.478803 3.566900 3.803999 4.357558 4.288269 2.447075 5.414915 0.000000 8.275710 5.467594 2.498360 3.234526 1.488591 2.786151 4.553020 5.469048 4.832741 3.184618 5.579570 1.527380 0.000000 4.110801 2.365149 5.725189 4.352005 7.504344 5.693148 3.761949 4.683576 4.357374 4.442883 1.417377 6.753727 6.900872 0.000000 4.121494 2.522670 4.170715 3.258563 5.242841 3.289790 3.060565 4.529862 3.286373 3.197427 1.415973 5.044126 4.840130 2.456165 0.000000 2.801286 3.680641 6.715570 5.270405 8.057392 6.078754 4.977531 6.036851 5.398884 5.484553 2.452673 7.622595 7.517648 1.408695 2.842926 0.000000 2.800212 3.780237 5.451156 4.410420 6.006721 3.914373 4.469176 5.918279 4.575057 4.534043 2.443195 6.159912 5.684825 2.822410 1.414262 2.455804 0.000000 1.829588 4.210106 6.580550 5.276382 7.385508 5.311275 5.240919 6.537120 5.466931 5.501629 2.805328 7.348296 6.972935 2.425513 2.438374 1.409307 1.405367 0.000000 7.716277 5.666776 3.325120 4.554145 1.401425 1.250703 4.759059 5.961473 4.254112 4.025274 5.530903 3.344953 2.468479 6.866821 4.502930 7.315289 5.158005 6.557878 0.000000 8.615298 6.822056 4.494015 5.998811 2.392333 2.466095 5.853475 6.976193 5.028601 5.336411 6.693565 4.556613 3.783474 7.999456 5.657973 8.397417 6.204691 7.583686 1.511013 0.000000 9.227456 3.351811 2.796050 3.697167 5.750128 5.523749 2.192862 1.102638 2.815508 2.739380 4.650037 4.000703 5.271687 5.707658 5.242851 7.026914 6.655464 7.412380 5.807059 6.712003 0.000000 8.513112 2.595048 4.040360 4.271445 6.918217 6.105123 2.172261 1.102946 2.755526 3.450502 3.947710 5.397980 6.455572 4.681304 4.906429 6.056460 6.231473 6.699716 6.678597 7.578197 1.798995 0.000000 8.499482 2.570704 3.501340 3.133604 6.516425 6.029851 2.190086 1.102819 3.504932 2.705612 3.925543 4.550952 5.705252 4.709360 4.839314 6.076072 6.177953 6.683553 6.572547 7.716223 1.801432 1.789788 0.000000 7.303227 2.687958 3.882341 4.569758 5.936871 4.565920 2.162603 2.775971 1.103769 3.523796 3.341113 5.354880 5.935398 4.305549 3.759008 5.372223 4.941269 5.618804 5.235225 5.870139 3.173725 2.526157 3.764349 0.000000 8.158780 3.444988 2.563802 4.094888 4.517711 3.741791 2.177756 2.764832 1.102104 2.862821 4.175090 3.965367 4.646716 5.436102 4.213558 6.481387 5.494466 6.485046 4.042187 4.647780 2.580570 3.069191 3.791540 1.796729 0.000000 6.451576 2.869162 3.100270 3.839021 4.452729 2.802614 2.216732 3.524320 1.100219 2.874059 2.983178 4.386043 4.570550 4.243307 2.689869 5.046956 3.828843 4.856939 3.590508 4.344258 3.822481 3.784781 4.374893 1.792021 1.782659 0.000000 9.863189 5.719067 2.056458 3.757251 2.649146 4.174306 4.450427 4.780857 4.741859 3.294411 6.326182 1.100865 2.182881 7.688021 5.982758 8.605110 7.124173 8.340257 3.664406 4.590129 4.181746 5.777318 5.056998 5.767977 4.173004 4.927137 0.000000 9.022882 4.993075 2.128272 2.460803 3.422765 4.390316 4.052400 4.421748 4.873277 2.593248 5.538513 1.105613 2.160420 6.771991 5.324895 7.667725 6.427167 7.500323 4.318171 5.604801 4.154878 5.517555 4.340708 5.888741 4.679399 5.065722 1.815909 0.000000 7.224925 4.916902 2.725752 2.737288 2.133898 2.395007 4.261628 5.376844 4.636373 2.920011 4.808429 2.186732 1.102366 6.062966 3.968673 6.567106 4.701601 5.966431 2.567799 4.042388 5.404038 6.322575 5.560962 5.705521 4.705019 4.243630 3.098745 2.573388 0.000000 8.957942 6.424913 3.444149 3.950965 2.064736 3.718422 5.556344 6.375097 5.920934 4.110017 6.515521 2.164167 1.102788 7.784097 5.763169 8.343997 6.500023 7.759228 3.264434 4.413888 6.133510 7.403205 6.501433 7.023444 5.703840 5.671238 2.575908 2.452383 1.809126 0.000000 4.983042 2.527811 6.162397 4.777883 8.255603 6.568258 3.999384 4.573693 4.725938 4.846641 2.167157 7.249672 7.586821 1.093901 3.437608 2.181921 3.916099 3.426484 7.692128 8.826384 5.660310 4.408663 4.476430 4.514976 5.775239 4.840703 8.140294 7.182949 6.819062 8.466431 0.000000 4.950676 2.854435 3.354660 2.906046 4.166943 2.240326 2.833068 4.373780 2.885497 2.661419 2.208754 4.162108 3.871682 3.463657 1.091639 3.933685 2.150735 3.411345 3.427419 4.631487 4.883062 4.901489 4.792022 3.620867 3.612774 2.167730 5.057446 4.593198 3.075450 4.842350 4.362235 0.000000 2.933869 4.543418 7.751185 6.220092 9.144400 7.162555 5.919429 6.849894 6.367602 6.483938 3.446313 8.659152 8.575537 2.178389 3.936668 1.093754 3.445967 2.180812 8.402335 9.467363 7.883796 6.774397 6.816214 6.235175 7.462150 6.067661 9.647954 8.649533 7.612442 9.376327 2.524767 5.027290 0.000000 2.933456 4.685106 5.729296 4.892273 5.704120 3.604990 5.150230 6.663050 5.097783 5.016564 3.433721 6.266267 5.538687 3.916039 2.173545 3.446391 1.093632 2.177042 4.789775 5.738125 7.289551 7.048910 6.975345 5.567706 5.894349 4.202984 7.198277 6.620643 4.551160 6.279354 5.009716 2.461523 4.348875 0.000000 9.382114 7.754768 5.132271 6.632677 2.518282 3.278080 6.755090 7.825313 6.034578 6.072669 7.628763 4.896387 3.984278 8.940743 6.554825 9.305832 7.042188 8.435352 2.164594 1.101043 7.490040 8.494879 8.508453 6.914614 5.594451 5.393344 4.807646 5.908847 4.387801 4.355458 9.782609 5.511561 10.376818 6.491553 0.000000 8.130945 6.998886 5.201644 6.494672 3.310294 2.648967 6.195084 7.428630 5.240257 5.848871 6.694482 5.423226 4.586550 7.905173 5.574081 8.157851 5.922319 7.253292 2.147949 1.099911 7.283451 7.929155 8.206498 5.960971 5.016243 4.399748 5.573395 6.439884 4.627462 5.253355 8.786238 4.649649 9.192309 5.362495 1.809743 0.000000 9.223674 6.807049 4.373075 6.194448 2.832305 3.035174 5.698858 6.653295 4.729447 5.351217 6.870038 4.608929 4.184733 8.204367 6.005526 8.741243 6.717817 8.063989 2.146309 1.105481 6.269461 7.185974 7.481393 5.499101 4.153035 4.213518 4.458021 5.707856 4.585150 4.885710 8.939384 4.990292 9.810416 6.391002 1.781963 1.790111 0.000000 C14H17ClO5 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 0 0 0 0 0 0 0 0 283.59979999999985 AuxInfo=1/0/N:20,8,9,16,17,14,15,13,12,19,18,11,10,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37ClOOO1OO1CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s5s12;s11;s11;s14;s15;s1s16s17;s5s6;s19;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4057682 0.1823127 0.1442634 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= 12561 NPrTT= 63305 LenC2= 11006 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.00D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1378.20898439099 -1378.09030116058 0.118683230412 -1378.42841290928 -0.338111748700 -1378.40707837871 0.021334530576 -1378.58965085732 -0.182572478613 -1378.63957350736 -0.049922650043 -1378.64016895426 -0.000595446897 -1378.64031532004 -0.000146365785 -1378.64034788910 -0.000032569055 -1378.64026654341 0.000081345688 -1378.64026442672 0.000002116695 -1378.64026734352 -0.000002916800 -1378.64026725704 0.000000086480 -1378.64026737152 -0.000000114484 -1378.64026737450 -0.000000002978 -1378.64026737489 -0.000000000396 -1378.64026737490 -0.000000000009 -1378.64026737493 -0.000000000031 -1378.64026737 18 1.373063409895e+03 -6.674456518236e+03 2.205939005665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468225. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.37D+02 8.37D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.35D+02 2.94D+00. 111 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.23D-01 1.25D-01. 111 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.72D-04 3.09D-03. 79 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.64D-08 2.57D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 6.01D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.48D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.042 13.669 180.059 4.650 2.097 126.050 383.575 20.300 315.573 18.467 8.049 211.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3288.300S 2017-11-29T05:33:59.000+01:00 -100.68790 -18.82288 -18.82221 -18.78897 -18.77829 -18.77624 -10.04919 -10.04042 -9.99351 -9.97923 -9.97662 -9.96229 -9.95050 -9.92137 -9.91063 -9.90890 -9.90389 -9.90144 -9.90122 -9.89605 -9.16692 -6.99261 -6.97892 -6.97875 -1.02794 -1.02128 -0.96569 -0.95007 -0.94417 -0.79537 -0.75919 -0.74066 -0.72685 -0.69215 -0.67998 -0.65154 -0.63543 -0.62711 -0.58025 -0.55769 -0.54480 -0.52893 -0.50568 -0.48348 -0.46503 -0.45448 -0.43783 -0.43607 -0.43427 -0.42402 -0.42003 -0.41424 -0.40397 -0.40218 -0.39052 -0.38133 -0.37771 -0.37229 -0.37077 -0.35901 -0.35265 -0.35011 -0.34366 -0.34119 -0.33009 -0.32989 -0.32001 -0.31706 -0.30584 -0.30044 -0.28767 -0.27888 -0.26526 -0.25499 -0.25257 -0.24715 -0.23985 -0.22624 -0.18633 -0.06704 -0.05900 -0.03719 -0.02418 -0.00076 0.01815 0.04442 0.05751 0.07373 0.08503 0.09408 0.09864 0.10598 0.11198 0.11438 0.11754 0.12445 0.12786 0.13529 0.14287 0.14648 0.15576 0.15908 0.16034 0.16223 0.16440 0.17346 0.18034 0.18555 0.18943 0.19383 0.19653 0.21407 0.22166 0.22334 0.22982 0.23549 0.24131 0.24674 0.25340 0.26625 0.26780 0.27272 0.27566 0.28285 0.29308 0.30241 0.31209 0.31329 0.31961 0.33383 0.33894 0.34570 0.34937 0.35872 0.36721 0.37222 0.37477 0.38043 0.39147 0.39784 0.40147 0.40464 0.41514 0.42342 0.42885 0.43497 0.43652 0.45421 0.46258 0.46867 0.47610 0.49191 0.50556 0.52351 0.52494 0.53775 0.55231 0.55807 0.57688 0.60792 0.62045 0.62976 0.64071 0.66813 0.68745 0.69966 0.70689 0.72196 0.73258 0.75037 0.76174 0.77593 0.79844 0.80183 0.81899 0.83661 0.85590 0.86072 0.88154 0.88972 0.89703 0.90714 0.91755 0.93330 0.94312 0.96330 0.96806 0.99687 1.00004 1.00910 1.02263 1.03956 1.05844 1.07144 1.07426 1.09249 1.09788 1.10578 1.12349 1.14347 1.15638 1.16459 1.17899 1.19556 1.21839 1.23688 1.25651 1.26688 1.28070 1.34065 1.37101 1.43482 1.55553 1.66090 1.70740 1.71652 1.78350 1.84821 5.88952 5.92033 5.92478 8.81574 22.27614 22.34506 22.40336 22.45049 22.51658 22.56439 22.57363 22.58800 22.59526 22.62787 22.63607 22.64124 22.70169 22.78785 41.48119 41.50549 41.52137 41.55898 41.59207 217.71666 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 30 31 32 33 34 35 36 37 Cl O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.078967 -0.296161 -0.264829 -0.202799 -0.252474 -0.260166 0.214592 -0.712194 -0.710879 0.215453 0.396370 -0.293155 -0.308078 -0.385222 -0.308518 -0.191212 -0.256198 -0.120836 0.323660 -0.745228 0.220847 0.239110 0.247599 0.230212 0.231490 0.262697 0.244656 0.237811 0.276771 0.233546 0.253125 0.294184 0.252740 0.256937 0.252416 0.249879 0.252822 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 19 20 Cl O O O O O C C C C C C C C C C C C C C -0.078967 -0.296161 -0.264829 -0.202799 -0.252474 -0.260166 0.214592 -0.004638 0.013520 0.215453 0.396370 0.189313 0.202239 -0.132096 -0.014334 0.061528 0.000738 -0.120836 0.323660 0.009889 0.00000 2.62522261e+00 1.11405225e-01 5.39004035e-01 2.24041816e+02 1.36692170e+01 1.80058719e+02 4.65040031e+00 2.09728607e+00 1.26050075e+02 -12.0077 -6.5473 -5.1943 -0.0024 -0.0014 -0.0013 20.0739 25.4192 27.5882 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5502 25.3470 27.5817 45.0915 62.5143 68.7690 73.5205 98.1409 100.4570 115.6691 133.4026 152.1208 189.5019 201.6416 225.3908 228.4223 255.3765 279.8098 292.6725 299.5429 317.8257 350.4378 366.7181 371.6460 399.3510 419.3382 431.3549 497.2767 505.3913 541.7202 566.0564 573.5023 602.3448 623.4235 640.3882 698.7882 711.3462 733.0540 761.3332 767.2407 816.9015 830.5205 844.8997 886.7117 893.5988 931.8094 942.5032 949.6267 961.7858 988.6509 997.2603 998.9396 1011.1841 1029.5914 1044.9621 1065.7108 1071.9003 1107.3131 1111.8209 1165.9965 1182.5475 1184.1883 1200.4473 1208.8869 1226.9371 1239.2962 1269.0914 1293.2148 1358.1869 1364.8688 1370.3703 1374.7464 1385.4376 1394.9340 1403.6069 1431.4196 1448.8884 1452.1255 1453.0009 1454.8816 1462.6239 1469.7420 1474.0078 1486.5865 1586.6677 1598.9785 1645.5351 1651.6418 3002.6274 3007.7852 3010.0717 3024.7828 3041.4928 3101.3360 3107.1410 3109.4832 3110.3122 3115.9374 3121.5856 3125.7728 3144.3200 3156.3137 3163.9147 3176.4604 3185.7377 4.7467 5.3192 1.1045 4.2024 5.3461 8.0809 4.4816 6.0115 4.7698 4.7200 2.4351 1.6998 3.5978 3.4421 3.4201 1.2826 3.6478 4.4724 3.2513 6.0309 4.9880 2.8417 4.9061 2.7949 3.6090 3.1366 5.1385 2.5340 2.8992 4.4215 3.3418 3.9337 4.3247 5.8747 6.5838 3.8147 7.1043 4.8760 4.3398 5.0967 1.3300 1.4112 3.8150 3.3641 3.3309 1.7685 1.3529 2.0007 1.3251 3.9239 1.9047 2.5908 1.3335 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