Gaussian 09 GINC-KIMIK2033 CBGUSER 000288641 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:10,12,11,8,4,7,5,3,9,6,2,1/CRV:3.3,8.3,9.3,10.3/rA:26OOC3CCC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s6;s2s7;s5;s8s9;s2;s4;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-927.inp" -scrdir="/scratch/" chk=000288641.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 000288641 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 5 6 9 12 4 6 7 5 13 14 10 15 8 9 16 17 11 18 19 11 20 21 22 23 24 25 26 1.4945 1.3866 1.3898 1.443 1.5018 1.3522 1.4861 1.5533 1.1032 1.1036 1.515 1.1074 1.4856 1.507 1.1122 1.1122 1.5012 1.1134 1.1135 1.3474 1.0986 1.0991 1.0948 1.0866 1.0987 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 4 4 6 3 3 3 5 5 13 1 1 1 4 4 10 1 1 3 3 3 3 9 9 16 6 6 6 11 11 18 2 2 7 5 5 5 20 20 21 8 8 9 2 2 2 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 6 12 6 7 7 5 13 14 13 14 14 4 10 15 10 15 15 3 8 8 9 16 17 16 17 17 11 18 19 18 19 19 7 11 11 20 21 22 21 22 22 9 23 23 24 25 26 25 26 26 107.0065 118.4976 110.0688 126.8989 123.0318 102.5727 111.8968 111.8118 111.6277 112.3285 106.7188 106.2289 106.2389 103.0508 114.677 112.8144 112.6681 114.0987 118.3932 127.507 109.9132 110.0285 109.993 110.1679 110.1919 106.493 109.7787 110.3571 110.3696 110.3038 110.285 105.6827 119.6661 113.5786 126.7552 111.4852 110.7831 111.869 106.3218 108.1013 108.0488 123.0137 115.9428 121.0435 101.6844 110.6885 110.6793 110.6702 110.6715 112.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 12 12 9 9 9 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 3 3 3 13 13 13 14 14 14 1 1 1 4 4 4 15 15 15 1 1 1 3 3 3 3 3 16 16 17 17 6 6 18 18 19 19 2 2 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 6 6 9 9 12 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 4 10 15 3 8 7 11 24 25 26 5 13 14 5 13 14 1 8 1 8 9 16 17 9 16 17 1 10 15 1 10 15 1 10 15 20 21 22 20 21 22 20 21 22 11 18 19 11 18 19 2 11 2 11 2 11 9 23 9 23 9 23 8 23 8 23 -1.5907 120.935 -120.408 1.318 -179.0398 1.0153 -179.112 179.739 62.1321 -62.6567 -0.5759 119.2016 -121.1414 179.1832 -61.0394 58.6177 -0.4495 179.9473 179.7804 0.1771 -179.7499 -58.2594 58.7527 -0.0198 121.4707 -121.5172 1.294 -115.7232 113.4785 -118.6705 124.3123 -6.486 121.5021 4.485 -126.3134 -64.0602 54.1316 174.7567 52.9512 171.1431 -68.2319 -176.1795 -57.9876 62.6374 -179.7815 58.4326 -58.0109 -0.1932 -121.9791 121.5773 179.7533 -0.1011 58.3463 -121.5082 -58.8684 121.2772 0.0661 -179.9079 121.8838 -58.0902 -121.755 58.271 -179.7881 0.1846 0.0739 -179.9534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4765 LenP2D= 16549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.33D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00352 0.00566 0.00812 0.01044 0.01168 0.01278 0.01382 0.01526 0.01826 0.02218 0.03864 0.04094 0.04542 0.04756 0.05209 0.05604 0.05762 0.05923 0.06861 0.06936 0.07814 0.08058 0.08919 0.09719 0.09863 0.10287 0.10614 0.10916 0.10960 0.14786 0.15642 0.15870 0.16001 0.16008 0.16015 0.16134 0.17094 0.20050 0.22547 0.23136 0.24316 0.24706 0.25832 0.26696 0.29219 0.30560 0.30957 0.31541 0.32057 0.32245 0.32261 0.32339 0.32412 0.32875 0.33265 0.33288 0.33378 0.33718 0.33819 0.33819 0.34118 0.34330 0.34450 0.35088 0.36226 0.39149 0.42810 0.43932 0.49887 0.52137 0.56705 RFO step: Lambda=-8.22887281D-07. 1 2 3 0.00201999 0.00000239 0.00000000 0.00000185 0.00000100 0.00000100 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 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 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 2.87467 2.66834 2.68371 2.77320 2.87720 2.56379 2.84488 2.96087 2.09610 2.09506 2.89428 2.08582 2.83147 2.88201 2.10413 2.10341 2.87077 2.09895 2.09866 2.57114 2.08798 2.08567 2.09068 2.07129 2.08028 2.09449 2.09275 1.85018 2.05145 1.91378 2.21247 2.15643 1.79385 1.95223 1.96879 1.95052 1.93300 1.86714 1.84906 1.88157 1.83408 1.99283 1.95933 1.93588 2.00338 2.06934 2.21037 1.93238 1.93892 1.92279 1.90382 1.92534 1.83848 1.92220 1.92110 1.91840 1.93207 1.93009 1.83849 2.05665 2.04350 2.17994 1.92630 1.93128 1.92623 1.89175 1.89388 1.89342 2.16477 2.05796 2.06005 1.83164 1.94657 1.95839 1.91153 1.90296 1.91066 -0.14955 1.99072 -2.22676 0.08841 -3.06666 0.63863 -2.58323 3.12695 1.05876 -1.09216 -0.10718 1.98777 -2.18951 3.06774 -1.12049 0.98542 0.01512 -3.11172 3.12467 -0.00217 3.10037 -1.06461 0.96588 -0.00355 2.11465 -2.13804 0.15317 -1.91474 2.14577 -1.94296 2.27232 0.04964 2.26025 0.19234 -2.03034 -1.12464 0.96928 3.06522 0.92469 3.01860 -1.16864 -3.12381 -1.02990 1.06605 -3.11048 1.03768 -0.97972 0.01586 -2.11916 2.14662 3.04709 -0.00735 0.90831 -2.14613 -1.10309 2.12565 -0.02629 -3.13628 2.10224 -1.00774 -2.15012 1.02308 -3.03101 0.07894 0.02403 3.13398 0.00001 0.00012 0.00016 -0.00004 -0.00008 -0.00014 0.00001 -0.00007 -0.00009 -0.00006 0.00002 0.00003 -0.00005 -0.00021 -0.00001 -0.00002 -0.00010 -0.00002 0.00000 0.00012 -0.00012 -0.00009 -0.00001 -0.00009 0.00001 -0.00010 -0.00008 0.00004 -0.00025 0.00008 -0.00011 0.00004 0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00006 0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00010 -0.00002 0.00011 -0.00012 0.00004 0.00005 0.00002 0.00001 0.00000 -0.00013 0.00000 0.00001 0.00007 0.00008 -0.00001 -0.00012 0.00004 0.00009 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00007 0.00017 -0.00001 -0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00005 0.00009 0.00011 0.00004 -0.00005 0.00001 0.00004 0.00004 -0.00010 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00007 0.00005 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00006 0.00003 0.00000 0.00004 -0.00007 0.00004 -0.00002 0.00002 0.00008 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00056 0.00063 0.00061 -0.00030 -0.00029 -0.00218 -0.00206 -0.00020 -0.00020 -0.00024 0.00045 0.00048 0.00042 0.00022 0.00026 0.00020 -0.00011 -0.00012 0.00011 0.00010 0.00031 0.00028 0.00031 0.00005 0.00002 0.00005 -0.00061 -0.00065 -0.00070 -0.00068 -0.00072 -0.00076 -0.00068 -0.00073 -0.00077 0.00008 0.00001 0.00006 0.00012 0.00004 0.00009 0.00014 0.00007 0.00012 -0.00019 -0.00022 -0.00018 -0.00018 -0.00020 -0.00017 0.00003 -0.00009 0.00008 -0.00004 0.00003 -0.00009 0.00013 0.00005 0.00010 0.00001 0.00015 0.00007 -0.00013 -0.00005 -0.00001 0.00007 0.00016 0.00035 0.00041 -0.00004 -0.00014 -0.00024 -0.00001 -0.00002 -0.00018 -0.00005 0.00009 0.00007 0.00002 -0.00021 -0.00002 -0.00006 -0.00023 -0.00008 -0.00001 0.00006 -0.00020 -0.00016 0.00003 -0.00007 0.00001 -0.00012 -0.00005 0.00015 -0.00080 0.00028 -0.00037 0.00012 0.00018 0.00019 -0.00052 -0.00010 0.00005 0.00019 0.00004 0.00012 -0.00027 0.00008 0.00006 -0.00005 -0.00015 -0.00014 0.00030 -0.00039 0.00002 0.00019 0.00005 0.00002 0.00014 -0.00039 -0.00014 -0.00014 0.00029 0.00026 0.00015 -0.00013 -0.00009 0.00026 -0.00001 0.00004 -0.00029 0.00025 -0.00002 0.00005 0.00013 0.00044 -0.00055 0.00056 0.00003 -0.00029 -0.00007 0.00001 -0.00021 0.00240 0.00258 0.00245 -0.00117 -0.00091 0.00300 0.00353 -0.00180 -0.00207 -0.00160 0.00207 0.00215 0.00216 0.00080 0.00088 0.00089 -0.00064 -0.00092 0.00057 0.00029 0.00233 0.00214 0.00244 0.00090 0.00071 0.00100 -0.00267 -0.00289 -0.00294 -0.00295 -0.00317 -0.00322 -0.00316 -0.00337 -0.00343 0.00048 0.00081 0.00071 0.00065 0.00098 0.00088 0.00076 0.00109 0.00099 -0.00164 -0.00165 -0.00167 -0.00136 -0.00137 -0.00139 -0.00041 -0.00097 -0.00021 -0.00077 -0.00041 -0.00097 0.00127 0.00094 0.00102 0.00069 0.00153 0.00120 -0.00070 -0.00035 -0.00015 0.00020 0.00014 0.00030 0.00039 -0.00007 -0.00018 -0.00025 0.00000 -0.00003 -0.00020 -0.00007 0.00006 0.00008 -0.00001 -0.00030 0.00000 -0.00006 -0.00024 -0.00008 0.00000 0.00010 -0.00022 -0.00018 0.00002 -0.00010 0.00001 -0.00014 -0.00011 0.00023 -0.00069 0.00032 -0.00041 0.00013 0.00021 0.00023 -0.00062 -0.00010 0.00009 0.00017 0.00003 0.00014 -0.00034 0.00013 0.00004 -0.00004 -0.00020 -0.00012 0.00032 -0.00043 0.00000 0.00021 0.00006 0.00003 0.00017 -0.00043 -0.00019 -0.00015 0.00035 0.00029 0.00015 -0.00009 -0.00016 0.00030 -0.00003 0.00006 -0.00021 0.00019 -0.00004 0.00004 0.00012 0.00042 -0.00053 0.00060 0.00007 -0.00029 -0.00011 -0.00004 -0.00020 0.00297 0.00321 0.00306 -0.00147 -0.00120 0.00083 0.00147 -0.00201 -0.00227 -0.00184 0.00252 0.00264 0.00259 0.00102 0.00114 0.00109 -0.00075 -0.00104 0.00067 0.00039 0.00264 0.00242 0.00275 0.00095 0.00072 0.00105 -0.00328 -0.00354 -0.00364 -0.00362 -0.00389 -0.00398 -0.00384 -0.00410 -0.00420 0.00056 0.00081 0.00076 0.00077 0.00102 0.00097 0.00090 0.00115 0.00110 -0.00184 -0.00187 -0.00185 -0.00154 -0.00157 -0.00156 -0.00038 -0.00106 -0.00013 -0.00081 -0.00039 -0.00106 0.00140 0.00099 0.00111 0.00070 0.00168 0.00127 -0.00083 -0.00040 -0.00015 0.00027 2.87480 2.66864 2.68410 2.77313 2.87702 2.56354 2.84488 2.96084 2.09589 2.09499 2.89434 2.08589 2.83146 2.88171 2.10413 2.10334 2.87053 2.09888 2.09865 2.57124 2.08776 2.08549 2.09070 2.07119 2.08029 2.09435 2.09265 1.85041 2.05076 1.91410 2.21206 2.15657 1.79406 1.95245 1.96817 1.95041 1.93309 1.86732 1.84910 1.88170 1.83375 1.99296 1.95937 1.93584 2.00319 2.06922 2.21069 1.93195 1.93891 1.92299 1.90387 1.92537 1.83865 1.92177 1.92091 1.91825 1.93241 1.93038 1.83864 2.05656 2.04334 2.18024 1.92627 1.93134 1.92602 1.89194 1.89385 1.89345 2.16489 2.05838 2.05951 1.83223 1.94663 1.95809 1.91143 1.90292 1.91046 -0.14658 1.99394 -2.22370 0.08694 -3.06786 0.63946 -2.58175 3.12494 1.05649 -1.09400 -0.10466 1.99040 -2.18692 3.06877 -1.11935 0.98651 0.01437 -3.11276 3.12535 -0.00179 3.10301 -1.06219 0.96863 -0.00260 2.11538 -2.13699 0.14989 -1.91828 2.14213 -1.94658 2.26843 0.04566 2.25641 0.18824 -2.03454 -1.12408 0.97009 3.06599 0.92545 3.01962 -1.16767 -3.12291 -1.02874 1.06716 -3.11232 1.03581 -0.98158 0.01432 -2.12073 2.14507 3.04671 -0.00841 0.90818 -2.14694 -1.10348 2.12459 -0.02489 -3.13528 2.10335 -1.00704 -2.14843 1.02436 -3.03183 0.07854 0.02388 3.13425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000057 0.008654 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108853e-06 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 5 6 9 12 4 6 7 5 13 14 10 15 8 9 16 17 11 18 19 11 20 21 22 23 24 25 26 1.5212 1.412 1.4202 1.4675 1.5225 1.3567 1.5054 1.5668 1.1092 1.1087 1.5316 1.1038 1.4983 1.5251 1.1135 1.1131 1.5191 1.1107 1.1106 1.3606 1.1049 1.1037 1.1063 1.0961 1.1008 1.1084 1.1074 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 9 4 4 6 3 3 3 5 5 13 1 1 1 4 4 10 1 1 3 3 3 3 9 9 16 6 6 6 11 11 18 2 2 7 5 5 5 20 20 21 8 8 9 2 2 2 24 24 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 6 12 6 7 7 5 13 14 13 14 14 4 10 15 10 15 15 3 8 8 9 16 17 16 17 17 11 18 19 18 19 19 7 11 11 20 21 22 21 22 22 9 23 23 24 25 26 25 26 26 106.0074 117.5394 109.6515 126.7651 123.5546 102.78 111.8543 112.8034 111.7563 110.7529 106.9794 105.9436 107.8058 105.0852 114.1807 112.2612 110.9177 114.7855 118.5643 126.645 110.7171 111.0918 110.1677 109.0808 110.3136 105.3374 110.1339 110.0708 109.9163 110.6992 110.5862 105.338 117.8374 117.084 124.9013 110.3691 110.6541 110.3647 108.3893 108.5115 108.4847 124.032 117.9122 118.0321 104.9452 111.53 112.2073 109.5227 109.0317 109.4727 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 6 5 5 12 12 9 9 9 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 3 3 3 13 13 13 14 14 14 1 1 1 4 4 4 15 15 15 1 1 1 3 3 3 3 3 16 16 17 17 6 6 18 18 19 19 2 2 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 5 5 6 6 9 9 12 12 12 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 10 15 3 8 7 11 24 25 26 5 13 14 5 13 14 1 8 1 8 9 16 17 9 16 17 1 10 15 1 10 15 1 10 15 20 21 22 20 21 22 20 21 22 11 18 19 11 18 19 2 11 2 11 2 11 9 23 9 23 9 23 8 23 8 -8.5684 114.0601 -127.5842 5.0655 -175.7065 36.5909 -148.0079 179.1608 60.6627 -62.5762 -6.1411 113.8906 -125.4496 175.7686 -64.1996 56.4602 0.8663 -178.2886 179.0305 -0.1244 177.6384 -60.9976 55.3411 -0.2033 121.1607 -122.5006 8.776 -109.7063 122.9436 -111.3234 130.1942 2.8441 129.5025 11.0202 -116.3299 -64.437 55.5355 175.6244 52.9806 172.9532 -66.9579 -178.9812 -59.0087 61.0802 -178.2177 59.4547 -56.134 0.9087 -121.4189 122.9923 174.5854 -0.4213 52.0423 -122.9643 -63.2026 121.7907 -1.5064 -179.6953 120.4495 -57.7394 -123.1927 58.6184 -173.6638 4.5231 1.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 152.1058 AuxInfo=1/0/N:10,12,11,8,4,7,5,3,9,6,2,1/CRV:3.3,8.3,9.3,10.3/rA:26OOC3CCC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s6;s2s7;s5;s8s9;s2;s4;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.524937 0.000000 2.298271 3.752484 0.000000 2.437973 5.136207 1.501756 0.000000 1.494521 6.101657 2.383982 1.553250 0.000000 1.386591 4.138824 1.352161 2.340345 2.316988 0.000000 3.708458 2.505163 1.486126 2.672790 3.844255 2.495529 0.000000 2.467514 3.717401 2.545855 3.793039 3.726522 1.485581 3.067508 0.000000 4.136393 1.389816 2.450540 3.907576 4.747979 2.751091 1.506983 2.504616 0.000000 2.407275 7.074173 3.479703 2.583123 1.514954 3.355043 4.858568 4.625222 5.746270 0.000000 3.737311 2.290244 2.837282 4.322383 4.735087 2.443312 2.552763 1.501176 1.347402 5.688245 0.000000 6.381850 1.442998 4.294056 5.443186 6.667619 5.037212 2.824569 4.934808 2.434660 7.622528 3.621477 0.000000 3.189931 5.469915 2.169804 1.103205 2.211965 3.095213 3.025343 4.483648 4.348728 3.355401 4.895162 5.607254 0.000000 3.216376 5.452923 2.169026 1.103561 2.221006 3.106929 3.009449 4.493897 4.338546 2.630828 4.894725 5.588328 1.770698 0.000000 2.051177 6.762909 3.117116 2.229967 1.107379 2.998835 4.528114 4.312878 5.421355 2.194188 5.371159 7.315691 2.392054 3.014502 0.000000 4.328647 2.805834 2.139531 2.979834 4.272813 3.224121 1.112157 3.838556 2.159531 5.015978 3.271923 2.772770 3.417219 2.896157 5.086006 0.000000 4.326295 2.809707 2.139087 2.982360 4.282235 3.223978 1.112164 3.837137 2.159841 5.448737 3.271025 2.765745 2.917165 3.395645 4.757126 1.782165 0.000000 2.767062 4.339566 3.270387 4.383052 4.107250 2.144135 3.844811 1.113374 3.238238 4.674614 2.157094 5.598199 5.226801 4.931026 4.795501 4.407625 4.751100 0.000000 2.764413 4.340858 3.268550 4.382929 4.116364 2.144352 3.842723 1.113453 3.237388 5.133941 2.156916 5.592679 4.913602 5.236660 4.446192 4.750583 4.403205 1.774706 0.000000 2.697038 6.708724 3.420411 2.807453 2.172792 3.329343 4.640678 4.466542 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7.618643 3.985166 1.093125 5.189411 5.472226 7.046945 2.939283 2.311597 5.987100 5.704044 7.398715 8.467460 8.083631 4.413154 1.802795 0.000000 6.381879 2.095516 4.226701 5.229498 6.523109 5.097591 2.791621 5.177247 2.756983 7.306839 3.996003 1.093113 5.480631 5.160882 7.273640 2.310253 2.915657 5.724281 5.990874 6.840780 8.186087 7.772297 4.427953 1.802800 1.812479 0.000000 2.2060086 0.5293061 0.4467218 -9.93574 -9.91111 -9.90042 -9.89681 -9.88545 -9.88337 -9.87322 -0.96361 -0.96183 -0.75847 -0.72274 -0.68760 -0.67011 -0.64339 -0.60061 -0.56267 -0.53453 -0.50415 -0.45973 -0.44150 -0.43861 -0.42499 -0.41471 -0.39314 -0.38465 -0.37432 -0.36994 -0.35832 -0.35581 -0.34645 -0.32600 -0.31626 -0.30983 -0.29934 -0.28787 -0.27940 -0.26947 -0.26064 -0.16387 -0.16005 0.00744 0.01798 0.05578 0.07008 0.07635 0.09379 0.10248 0.11459 0.12086 0.13586 0.14434 0.15492 0.15729 0.16109 0.16450 0.16933 0.18050 0.18460 0.19388 0.19935 0.20610 0.20758 0.22237 0.22778 0.23386 0.24297 0.25773 0.26115 0.27148 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85930 0.94735 0.91288 1.01626 1.09831 1.31251 0.21317 0.31552 0.46952 1.13228 0.85940 0.94192 0.89269 1.04671 1.08439 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0.51521 0.24136 0.51437 0.24384 0.51944 0.27015 0.51952 0.27008 0.2162 3.2142 -0.0569 3.2220 -69.3828 -67.6390 -72.1987 -1.8934 0.3457 -1.0045 0.3574 2.1011 -2.4585 -1.8934 0.3457 -1.0045 -7.9076 -10.6223 24.8801 -14.9909 33.9706 7.0811 -0.0519 2.0027 8.8654 -1.2087 -2360.2271 -632.2947 -166.6328 -55.4880 -33.6822 16.8380 1.2681 -34.6589 -2.9137 -513.5035 -445.6627 -130.4339 -8.2005 -8.3077 -4.4435 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 0 152.1058 AuxInfo=1/0/N:10,12,11,8,4,7,5,3,9,6,2,1/CRV:3.3,8.3,9.3,10.3/rA:26OOC3CCC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s6;s2s7;s5;s8s9;s2;s4;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638105 0.000000 2.332520 3.805716 0.000000 2.465450 5.197138 1.522549 0.000000 1.521207 6.190311 2.414231 1.566825 0.000000 1.412027 4.227015 1.356698 2.355446 2.343620 0.000000 3.763796 2.522999 1.505446 2.707093 3.890868 2.522862 0.000000 2.502418 3.809542 2.551913 3.818589 3.768234 1.498348 3.083549 0.000000 4.221288 1.420159 2.493325 3.967212 4.826503 2.810462 1.525092 2.544119 0.000000 2.466726 7.056686 3.458600 2.601276 1.531587 3.352876 4.830867 4.630506 5.749803 0.000000 3.791963 2.372246 2.851160 4.357398 4.789352 2.473834 2.559612 1.519144 1.360589 5.685225 0.000000 6.489185 1.467513 4.395712 5.566025 6.795669 5.120591 2.931684 4.974921 2.469342 7.750683 3.636313 0.000000 3.168064 5.545251 2.192216 1.109206 2.230166 3.078631 3.078854 4.471250 4.400852 3.414545 4.902047 5.670866 0.000000 3.285741 5.505121 2.203564 1.108655 2.216997 3.161082 3.046019 4.564652 4.418463 2.622227 4.969300 5.800030 1.782606 0.000000 2.099129 6.954889 3.207559 2.232385 1.103766 3.094033 4.645387 4.439539 5.585999 2.184302 5.515226 7.464650 2.396660 2.951547 0.000000 4.399357 2.751855 2.170854 3.045683 4.320353 3.259992 1.113460 3.856843 2.162392 4.972485 3.278139 3.039563 3.523986 2.972285 5.181350 0.000000 4.381400 2.848441 2.158876 2.995445 4.339015 3.256410 1.113075 3.865949 2.177951 5.439901 3.286045 2.721099 2.955154 3.380276 4.897215 1.770412 0.000000 2.799588 4.404542 3.269487 4.411486 4.129928 2.149655 3.852569 1.110719 3.268699 4.657813 2.175849 5.705273 5.220883 5.016889 4.884215 4.417780 4.769879 0.000000 2.774309 4.467520 3.275633 4.395436 4.162619 2.147574 3.865985 1.110562 3.281847 5.164604 2.174298 5.550486 4.876323 5.288019 4.595634 4.773427 4.446081 1.766241 0.000000 2.747128 6.577456 3.330081 2.806479 2.178219 3.271735 4.525587 4.406393 5.355114 1.104913 5.321930 7.353906 3.812921 2.599304 3.099796 4.490084 5.294598 4.286029 5.131592 0.000000 2.676685 7.784569 4.256819 3.550631 2.180913 3.834008 5.685948 4.924148 6.437638 1.103689 6.162811 8.586984 4.302651 3.709207 2.528257 5.910617 6.332187 4.796826 5.313875 1.791197 0.000000 3.441205 7.721618 4.091728 2.916095 2.179238 4.255495 5.368376 5.619927 6.470646 1.106341 6.572278 8.265313 3.522392 2.648480 2.538439 5.391961 5.848511 5.715133 6.162072 1.794727 1.793432 0.000000 4.714685 2.541221 3.947082 5.452605 5.822938 3.483468 3.531845 2.251250 2.110529 6.672879 1.096082 3.883597 5.980380 6.051335 6.525660 4.159036 4.174960 2.612123 2.615317 6.268189 7.073383 7.598019 0.000000 7.493813 2.049071 5.438942 6.630101 7.848787 6.103271 3.970629 5.811900 3.345736 8.748438 4.374574 1.100836 6.759270 6.808599 8.545737 3.947285 3.813024 6.451764 6.376585 8.285068 9.576354 9.270933 4.392326 0.000000 6.505830 2.139131 4.503947 5.612527 6.821658 5.192519 3.172872 5.070411 2.789604 7.944882 3.827847 1.108356 5.533713 6.001192 7.348102 3.574756 2.657106 5.945169 5.452258 7.693894 8.755983 8.453083 4.089241 1.804375 0.000000 6.464283 2.146744 4.204659 5.161818 6.530116 5.166098 2.711010 5.313159 2.813000 7.394594 4.139869 1.107436 5.241511 5.217783 7.221338 2.505514 2.414867 6.025781 6.001380 6.983417 8.318055 7.783631 4.594854 1.798148 1.809203 0.000000 2.1593992 0.5137250 0.4383112 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4756 LenP2D= 16470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.48D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.916181478900 -538.988348001101 -0.072166522201 -539.124779992461 -0.136431991360 -539.133108721899 -0.008328729438 -539.145208180084 -0.012099458185 -539.145950207533 -0.000742027450 -539.145978743690 -0.000028536157 -539.145994020048 -0.000015276358 -539.145977784342 0.000016235706 -539.145977993391 -0.000000209049 -539.145978005295 -0.000000011904 -539.145978048202 -0.000000042907 -539.145978056917 -0.000000008715 -539.145978057116 -0.000000000199 -539.145978057161 -0.000000000046 -539.145978057172 -0.000000000010 -539.145978057 16 5.370195229794e+02 -2.681140054461e+03 8.931958507968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50772222e-02 1.26455886e+00 -2.23984482e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008348062 -0.015336859 -0.000403569 -0.012969836 -0.001939049 0.001155966 -0.003096807 -0.005766573 0.000510458 0.001083440 0.006360806 -0.003993864 0.005607915 0.000163666 -0.003730725 -0.004525631 0.000125775 -0.000326802 -0.000512766 0.005363791 0.000052793 0.002828422 -0.008083150 0.000290783 -0.003432605 -0.005685029 0.000465085 0.007490483 -0.002045751 0.004307118 0.014153260 -0.009745862 -0.000474324 -0.010938349 -0.008756369 0.001236519 0.000595840 0.002548790 -0.002806850 0.002627947 0.002129599 0.002909815 0.001799499 0.005367365 0.002689895 -0.001649404 0.001762407 -0.000744926 -0.001429991 0.001865312 0.000861132 0.001522657 0.000277605 -0.001790922 0.001791788 0.000573526 0.001607677 -0.004911998 0.001110295 0.002062458 0.002796176 -0.002369748 -0.001858891 0.003267363 0.006676629 -0.001044614 -0.007521201 0.000047049 0.000490940 -0.002938267 0.008032228 -0.000295194 -0.000340188 0.008319224 -0.005770628 0.000354190 0.009004324 0.004600669 0.015336859 0.004935807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.153108037604 -539.153403833357 -0.000295795753 -539.153405048356 -0.000001215000 -539.153405832436 -0.000000784079 -539.153363178946 0.000042653490 -539.153363303210 -0.000000124264 -539.153363391811 -0.000000088600 -539.153363429718 -0.000000037908 -539.153363440746 -0.000000011028 -539.153363441194 -0.000000000448 -539.153363441223 -0.000000000028 -539.153363441247 -0.000000000024 -539.153363441 12 5.364583159292e+02 -2.663726893683e+03 8.848536630184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.773591 -18.770676 -9.954301 -9.948301 -9.942227 -9.939402 -9.911105 -9.904138 -9.904004 -9.891251 -9.887256 -9.886335 -0.949510 -0.946020 -0.753261 -0.718146 -0.681422 -0.668061 -0.635769 -0.602209 -0.565519 -0.530335 -0.501196 -0.455398 -0.435785 -0.435009 -0.418539 -0.405324 -0.390965 -0.382081 -0.374726 -0.370020 -0.359397 -0.355222 -0.344913 -0.328323 -0.318475 -0.310519 -0.300350 -0.285838 -0.277992 -0.270212 -0.244713 -0.176415 -0.163616 -0.001157 0.012245 0.047520 0.064719 0.076015 0.093824 0.101594 0.112197 0.116624 0.130703 0.140055 0.149935 0.150448 0.156422 0.160335 0.166874 0.171028 0.174629 0.184587 0.190068 0.197881 0.210018 0.219839 0.226410 0.231119 0.235961 0.253886 0.257857 0.268035 0.281382 0.293005 0.301525 0.307890 0.324093 0.332639 0.333453 0.349939 0.351286 0.362916 0.378064 0.387905 0.401982 0.404157 0.424936 0.429282 0.440896 0.462215 0.478871 0.506770 0.525927 0.530186 0.544916 0.551035 0.572728 0.573577 0.599861 0.602931 0.644957 0.695889 0.754143 0.797871 0.820670 0.835396 0.850846 0.857844 0.895779 0.920587 0.921763 0.953021 0.982557 0.993399 1.004441 1.013138 1.039729 1.060111 1.072714 1.077795 1.092615 1.098491 1.112283 1.137178 1.167524 1.197932 1.227350 1.253476 1.296703 1.367167 1.428032 1.507443 1.739018 1.822528 22.350585 22.483879 22.511583 22.519830 22.611857 22.633798 22.658922 22.667843 22.724876 22.772580 41.554649 41.592403 29.117181 29.116671 15.960498 15.958438 15.958692 15.954977 15.956445 15.956748 15.956722 15.954380 15.956336 15.955809 2.419938 2.524059 1.572979 1.518227 1.605446 1.599278 1.501204 1.639502 1.492533 1.527339 1.600286 1.456272 1.481518 1.218567 1.156041 1.116385 1.219704 1.055827 1.188985 1.188025 1.299462 1.220288 1.160851 1.465599 1.318850 1.598490 1.370427 1.737511 2.049613 1.718543 2.000234 1.694527 1.709752 1.573554 1.592622 1.946692 1.976578 1.223535 1.162675 1.177915 1.211419 1.270067 1.126462 1.185615 1.493067 1.394478 1.460191 1.164513 1.447726 1.376327 1.280934 1.186776 1.265543 1.360258 1.369576 1.528813 1.286981 1.476703 1.335997 1.353928 1.596902 1.199405 1.612016 1.648197 1.868960 1.702170 1.726347 2.158210 1.822339 2.002088 1.814848 1.765219 1.678338 1.671362 1.576909 1.619144 2.505780 1.799663 2.008748 1.690246 2.033668 1.465657 2.170253 2.057513 2.555632 1.988763 2.798003 1.713221 1.859404 2.072315 2.563626 2.269987 2.467065 2.622436 2.652046 2.763872 2.734925 2.787137 2.800345 2.992999 2.816626 2.916993 2.851644 2.980599 2.977259 2.812763 2.855369 2.645629 2.762836 2.592117 2.633731 2.612295 2.622551 2.698555 2.726837 2.636885 2.904265 2.996382 2.783730 2.784895 2.936170 2.895082 5.333484 5.415594 57.406541 57.397616 57.412747 57.392200 57.415109 57.383560 57.395072 57.389401 57.397169 57.389135 105.843576 105.839903 5.364583159291D+02 PT1716S 2018-04-14T08:55:55.000+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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.277183 -0.266533 0.131085 -0.553607 -0.021792 0.172572 -0.567565 -0.493055 0.293386 -0.722060 -0.348884 -0.511252 0.227060 0.224674 0.233616 0.221048 0.221199 0.223092 0.223580 0.231978 0.239838 0.212772 0.243425 0.241794 0.210413 0.210400 0.00000 -9.93940 -9.91110 -9.90414 -9.90400 -9.89125 -9.88726 -9.88633 -0.94951 -0.94602 -0.75326 -0.71815 -0.68142 -0.66806 -0.63577 -0.60221 -0.56552 -0.53033 -0.50120 -0.45540 -0.43578 -0.43501 -0.41854 -0.40532 -0.39096 -0.38208 -0.37473 -0.37002 -0.35940 -0.35522 -0.34491 -0.32832 -0.31847 -0.31052 -0.30035 -0.28584 -0.27799 -0.27021 -0.24471 -0.17641 -0.16362 -0.00116 0.01225 0.04752 0.06472 0.07601 0.09382 0.10159 0.11220 0.11662 0.13070 0.14006 0.14993 0.15045 0.15642 0.16034 0.16687 0.17103 0.17463 0.18459 0.19007 0.19788 0.21002 0.21984 0.22641 0.23112 0.23596 0.25389 0.25786 0.26804 0.28138 0.29300 0.30152 0.30789 0.32409 0.33264 0.33345 0.34994 0.35129 0.36292 0.37806 0.38790 0.40198 0.40416 0.42494 0.42928 0.44090 0.46222 0.47887 0.50677 0.52593 0.53019 0.54492 0.55104 0.57273 0.57358 0.59986 0.60293 0.64496 0.69589 0.75414 0.79787 0.82067 0.83540 0.85085 0.85784 0.89578 0.92059 0.92176 0.95302 0.98256 0.99340 1.00444 1.01314 1.03973 1.06011 1.07271 1.07779 1.09262 1.09849 1.11228 1.13718 1.16752 1.19793 1.22735 1.25348 1.29670 1.36717 1.42803 1.50744 1.73902 1.82253 22.35058 22.48388 22.51158 22.51983 22.61186 22.63380 22.65892 22.66784 22.72488 22.77258 41.55465 41.59240 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 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 -18.77359 -18.77068 -9.95430 -9.94830 -9.94223 -9.93940 -9.91110 -9.90414 -9.90400 -9.89125 -9.88726 -9.88633 -0.94951 -0.94602 -0.75326 -0.71815 -0.68142 -0.66806 -0.63577 -0.60221 -0.56552 -0.53033 -0.50120 -0.45540 -0.43578 -0.43501 -0.41854 -0.40532 -0.39096 -0.38208 -0.37473 -0.37002 -0.35940 -0.35522 -0.34491 -0.32832 -0.31847 -0.31052 -0.30035 -0.28584 -0.27799 -0.27021 -0.24471 -0.17641 -0.16362 -0.00116 0.01225 0.04752 0.06472 0.07601 0.09382 0.10159 0.11220 0.11662 0.13070 0.14006 0.14993 0.15045 0.15642 0.16034 0.16687 0.17103 0.17463 0.18459 0.19007 0.19788 0.21002 0.21984 0.22641 0.23112 0.23596 0.25389 0.25786 0.26804 0.28138 0.29300 0.30152 0.30789 0.32409 0.33264 0.33345 0.34994 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85925 0.95071 0.92336 1.00377 1.08823 1.30850 0.22811 0.32416 0.47155 1.13234 0.85939 0.94372 0.90687 1.03829 1.13575 1.25069 0.25926 0.31037 0.44818 1.17426 0.81409 0.73510 0.40033 0.86902 0.88575 0.86067 -0.05741 -0.07913 0.24539 1.17427 0.81417 0.72309 0.66532 0.84922 0.89850 0.92705 0.07098 0.17720 0.24447 1.17454 0.81400 0.74988 0.55685 0.87688 0.69731 0.93718 0.05685 0.03736 0.12303 1.17447 0.81388 0.76736 0.34924 0.75503 0.95151 0.81479 -0.00698 0.01272 0.20063 1.17421 0.81417 0.72159 0.68209 0.87318 0.89943 0.92502 0.12490 0.17483 0.21317 1.17421 0.81422 0.72479 0.66564 0.86694 0.89977 0.93454 0.06584 0.14925 0.19899 1.17452 0.81407 0.76955 0.32059 0.73966 0.93968 0.81793 -0.01455 -0.08263 0.20294 1.17425 0.81432 0.72943 0.67918 0.90648 0.92426 0.88211 0.20168 0.23054 0.16187 1.17433 0.81419 0.73765 0.54756 0.88579 0.91457 0.81367 0.07049 0.11279 0.27100 1.17436 0.81434 0.74738 0.68134 0.91420 0.79138 0.92541 0.18346 0.10530 0.19008 0.51258 0.26212 0.51136 0.26760 0.51976 0.25202 0.50762 0.25829 0.50990 0.26533 0.50661 0.26493 0.50654 0.26553 0.50846 0.26061 0.50916 0.25336 0.50825 0.28301 0.51078 0.25451 0.51340 0.24851 0.51237 0.27228 0.51494 0.26442 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.290079 -0.284861 0.151926 -0.544275 -0.023880 0.167338 -0.602584 -0.494193 0.318235 -0.704123 -0.342046 -0.527238 0.225302 0.221044 0.228222 0.234092 0.224775 0.228458 0.227936 0.230932 0.237487 0.208743 0.234714 0.238092 0.215350 0.220631 0.00000 8.32184648e-02 1.15728185e+00 -2.52527343e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2115 2.9415 -0.6419 3.0182 -68.5490 -67.0383 -73.2647 -0.9311 3.6220 -1.1235 1.0683 2.5790 -3.6474 -0.9311 3.6220 -1.1235 -12.2293 -10.8876 17.8782 -16.0205 34.3770 -4.1507 -0.1113 0.9996 7.2711 -2.5470 -2392.7995 -624.4632 -178.1659 -49.5569 18.4271 20.3966 -1.7211 -9.0032 -6.4378 -517.6879 -465.0291 -133.6318 -12.2720 -0.0365 2.1346 0 -539.1533634 6.955E-9 9.145E-5 0.7942615,1.9174552,-2.7117167,-0.6922528,2.6928803,-0.8353038 C01 [X(C10H14O2)] 0.0832185 1.1572818 -0.2525273 @ 0.000066760 0.000042759 0.000018038 -0.000163243 0.000070847 0.000054217 0.000182712 -0.000216342 -0.000083247 -0.000028865 0.000026595 -0.000010675 0.000017546 0.000115365 0.000017251 -0.000361465 0.000088997 0.000053744 -0.000175045 0.000080499 0.000006347 -0.000094824 -0.000103302 0.000004523 0.000332190 0.000176444 -0.000034247 0.000029227 -0.000061695 0.000097947 0.000150877 -0.000169916 -0.000004677 0.000040159 -0.000063100 -0.000038754 0.000018022 -0.000057444 0.000065628 -0.000058357 -0.000069894 -0.000011530 0.000002572 -0.000072578 -0.000037927 -0.000007113 -0.000005673 -0.000009128 -0.000020306 -0.000046453 -0.000008197 0.000038976 0.000022537 -0.000011593 0.000043156 0.000024328 -0.000006668 0.000060760 0.000021277 -0.000102189 -0.000054573 0.000080823 0.000006318 -0.000010869 0.000003472 0.000012918 0.000017701 0.000105529 0.000030276 -0.000028107 0.000073740 -0.000066981 0.000011417 0.000009510 0.000094426 -0.000009309 -0.000076325 -0.000035818 152.1058 AuxInfo=1/0/N:10,12,11,8,4,7,5,3,9,6,2,1/CRV:3.3,8.3,9.3,10.3/rA:26OOC3CCC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s6;s2s7;s5;s8s9;s2;s4;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000288641 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,12,11,8,4,7,5,3,9,6,2,1/CRV:3.3,8.3,9.3,10.3/rA:26OOC3CCC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s6;s2s7;s5;s8s9;s2;s4;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4372.inp" -scrdir="/scratch/" chk=000288641-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 000288641 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000364 0.000093 0.045631 0.013546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.319542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.2615536175 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:10,12,11,8,4,7,5,3,9,6,2,1/CRV:3.3,8.3,9.3,10.3/rA:26OOC3CCC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s6;s2s7;s5;s8s9;s2;s4;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638105 0.000000 2.332520 3.805715 0.000000 2.465450 5.197138 1.522550 0.000000 1.521207 6.190311 2.414232 1.566825 0.000000 1.412027 4.227015 1.356698 2.355446 2.343620 0.000000 3.763796 2.522998 1.505446 2.707093 3.890868 2.522863 0.000000 2.502419 3.809541 2.551913 3.818589 3.768234 1.498348 3.083549 0.000000 4.221289 1.420158 2.493324 3.967212 4.826503 2.810462 1.525091 2.544119 0.000000 2.466726 7.056686 3.458601 2.601276 1.531588 3.352877 4.830867 4.630507 5.749803 0.000000 3.791963 2.372245 2.851159 4.357398 4.789352 2.473834 2.559612 1.519144 1.360589 5.685225 0.000000 6.489185 1.467513 4.395712 5.566025 6.795669 5.120591 2.931683 4.974921 2.469341 7.750683 3.636313 0.000000 3.168064 5.545251 2.192217 1.109206 2.230167 3.078632 3.078855 4.471251 4.400853 3.414545 4.902047 5.670866 0.000000 3.285741 5.505121 2.203565 1.108656 2.216997 3.161082 3.046020 4.564652 4.418462 2.622227 4.969300 5.800030 1.782606 0.000000 2.099128 6.954888 3.207560 2.232385 1.103767 3.094033 4.645387 4.439539 5.585999 2.184303 5.515226 7.464650 2.396660 2.951547 0.000000 4.399358 2.751855 2.170854 3.045684 4.320354 3.259993 1.113461 3.856843 2.162392 4.972486 3.278138 3.039562 3.523987 2.972286 5.181351 0.000000 4.381400 2.848441 2.158875 2.995445 4.339015 3.256410 1.113075 3.865949 2.177951 5.439901 3.286045 2.721099 2.955153 3.380276 4.897214 1.770413 0.000000 2.799588 4.404543 3.269487 4.411487 4.129928 2.149655 3.852569 1.110719 3.268700 4.657814 2.175850 5.705274 5.220884 5.016889 4.884215 4.417781 4.769879 0.000000 2.774309 4.467520 3.275633 4.395436 4.162619 2.147573 3.865985 1.110562 3.281848 5.164604 2.174298 5.550486 4.876323 5.288019 4.595633 4.773427 4.446081 1.766242 0.000000 2.747127 6.577455 3.330081 2.806479 2.178219 3.271735 4.525587 4.406393 5.355114 1.104913 5.321930 7.353905 3.812920 2.599304 3.099797 4.490085 5.294598 4.286029 5.131592 0.000000 2.676684 7.784569 4.256820 3.550631 2.180913 3.834008 5.685949 4.924148 6.437638 1.103689 6.162811 8.586984 4.302651 3.709207 2.528258 5.910618 6.332187 4.796826 5.313875 1.791198 0.000000 3.441205 7.721617 4.091728 2.916095 2.179238 4.255495 5.368376 5.619927 6.470646 1.106341 6.572277 8.265313 3.522391 2.648480 2.538440 5.391961 5.848510 5.715133 6.162072 1.794727 1.793432 0.000000 4.714686 2.541221 3.947082 5.452605 5.822938 3.483468 3.531845 2.251250 2.110530 6.672879 1.096083 3.883598 5.980380 6.051335 6.525660 4.159037 4.174961 2.612124 2.615317 6.268189 7.073384 7.598019 0.000000 7.493813 2.049071 5.438942 6.630102 7.848787 6.103271 3.970629 5.811900 3.345736 8.748438 4.374574 1.100837 6.759270 6.808600 8.545737 3.947285 3.813025 6.451764 6.376584 8.285068 9.576355 9.270933 4.392326 0.000000 6.505830 2.139131 4.503947 5.612527 6.821657 5.192519 3.172871 5.070411 2.789604 7.944882 3.827847 1.108356 5.533713 6.001192 7.348102 3.574756 2.657106 5.945170 5.452257 7.693894 8.755983 8.453082 4.089241 1.804376 0.000000 6.464283 2.146743 4.204659 5.161818 6.530117 5.166098 2.711010 5.313158 2.813000 7.394594 4.139868 1.107435 5.241511 5.217784 7.221339 2.505514 2.414868 6.025781 6.001380 6.983418 8.318056 7.783631 4.594854 1.798147 1.809202 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:10,12,11,8,4,7,5,3,9,6,2,1/CRV:3.3,8.3,9.3,10.3/rA:26OOC3CCC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s6;s2s7;s5;s8s9;s2;s4;s4;s5;s7;s7;s8;s8;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1593992 0.5137250 0.4383112 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= 5050 NPrTT= 25494 LenC2= 4756 LenP2D= 16470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.48D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.940120357518 -539.005950025168 -0.065829667650 -539.133498913899 -0.127548888732 -539.143183533684 -0.009684619785 -539.152668325044 -0.009484791360 -539.153347747746 -0.000679422702 -539.153360612126 -0.000012864380 -539.153372478554 -0.000011866427 -539.153379916536 -0.000007437983 -539.153380084612 -0.000000168076 -539.153380099623 -0.000000015011 -539.153380150587 -0.000000050964 -539.153380163394 -0.000000012807 -539.153380163867 -0.000000000474 -539.153380163888 -0.000000000021 -539.153380163912 -0.000000000024 -539.153380164 16 5.364581766459e+02 -2.663726553950e+03 8.848534435225e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.92D+02 6.43D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 3.26D+01 1.31D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 1.66D-01 4.84D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 3.83D-05 5.04D-04. 40 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 3.10D-09 6.74D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 3.00D-13 7.24D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.24D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.463 -9.009 119.803 0.381 0.387 73.987 189.338 -39.092 247.209 7.405 -3.071 121.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.400S 2018-04-14T08:59:53.000+02:00 -18.77360 -18.77068 -9.95430 -9.94831 -9.94223 -9.93941 -9.91111 -9.90414 -9.90401 -9.89126 -9.88726 -9.88634 -0.94951 -0.94602 -0.75326 -0.71815 -0.68143 -0.66806 -0.63577 -0.60221 -0.56552 -0.53034 -0.50120 -0.45540 -0.43579 -0.43501 -0.41854 -0.40533 -0.39097 -0.38208 -0.37473 -0.37002 -0.35940 -0.35522 -0.34491 -0.32832 -0.31848 -0.31052 -0.30035 -0.28584 -0.27800 -0.27022 -0.24472 -0.17642 -0.16362 -0.00116 0.01224 0.04752 0.06472 0.07601 0.09382 0.10159 0.11220 0.11662 0.13070 0.14005 0.14993 0.15045 0.15642 0.16034 0.16687 0.17102 0.17463 0.18459 0.19007 0.19788 0.21002 0.21984 0.22641 0.23112 0.23596 0.25387 0.25785 0.26801 0.28137 0.29299 0.30152 0.30788 0.32409 0.33264 0.33345 0.34993 0.35128 0.36291 0.37806 0.38789 0.40197 0.40416 0.42493 0.42928 0.44089 0.46219 0.47887 0.50676 0.52591 0.53018 0.54491 0.55103 0.57272 0.57356 0.59987 0.60293 0.64495 0.69588 0.75413 0.79787 0.82067 0.83539 0.85085 0.85784 0.89578 0.92058 0.92176 0.95303 0.98255 0.99339 1.00444 1.01313 1.03973 1.06011 1.07271 1.07779 1.09261 1.09849 1.11228 1.13717 1.16752 1.19793 1.22734 1.25347 1.29670 1.36716 1.42803 1.50745 1.73902 1.82253 22.35058 22.48387 22.51158 22.51983 22.61185 22.63380 22.65892 22.66784 22.72487 22.77257 41.55465 41.59240 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.290073 -0.284861 0.151868 -0.544268 -0.023880 0.167400 -0.602597 -0.494254 0.318228 -0.704119 -0.342030 -0.527244 0.225301 0.221053 0.228214 0.234099 0.224780 0.228465 0.227943 0.230938 0.237485 0.208742 0.234721 0.238094 0.215355 0.220640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.290073 -0.284861 0.151868 -0.097914 0.204335 0.167400 -0.143718 -0.037847 0.318228 -0.026954 -0.107309 0.146845 0.00000 -5.80762485e-02 -1.15292220e+00 -2.78177078e-01 1.33462734e+02 -9.00941294e+00 1.19802823e+02 3.80713273e-01 3.87093391e-01 7.39872454e+01 -18.8239 -4.8735 -0.0004 -0.0002 0.0005 11.5836 33.9560 67.3831 80.8665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9152 67.3783 80.8570 155.2205 179.1023 198.8790 242.7113 251.4409 274.6219 296.1901 358.7595 384.2423 431.0182 436.3960 501.0840 519.9865 544.3042 654.3195 693.2055 752.8644 796.7447 817.3198 838.9054 878.2775 905.0470 942.2837 956.0057 974.8554 1015.2076 1028.3718 1065.5235 1075.2576 1107.4516 1109.3527 1124.1774 1158.5373 1162.8326 1175.6806 1189.3268 1196.8075 1206.6833 1267.8235 1287.7270 1300.9929 1326.9414 1351.6088 1378.6340 1386.1459 1440.0266 1455.5728 1460.5824 1463.4450 1468.1779 1471.1973 1475.1477 1478.0258 1688.8638 1733.7947 2914.5964 2940.7499 2950.8429 2953.7816 2956.5174 2980.0913 2982.7686 2998.9141 3039.1898 3042.3124 3080.7531 3096.1536 3111.9961 3146.1321 2.9606 2.8777 3.2109 2.8001 2.5013 1.3461 1.4663 1.4855 2.7350 2.9783 3.6104 3.1057 3.1085 3.1520 2.9975 3.7429 4.9013 4.4323 4.5852 6.7146 3.2404 1.3010 3.8793 2.9257 1.4274 5.8508 1.6057 1.9015 2.0630 1.8524 1.7316 2.6750 1.3157 1.6929 2.2707 1.5722 1.1495 1.2502 2.9991 1.4143 1.6181 1.4194 1.3889 2.3838 1.4382 2.1541 3.3875 1.2437 1.1509 1.0929 1.0482 1.0968 1.0538 1.0680 1.0581 1.0723 7.3088 8.0412 1.0576 1.0952 1.0589 1.0373 1.0584 1.0982 1.0361 1.1015 1.1034 1.0894 1.0986 1.1004 1.0989 1.0908 0.0020 0.0077 0.0124 0.0397 0.0473 0.0314 0.0509 0.0553 0.1215 0.1539 0.2738 0.2702 0.3402 0.3537 0.4434 0.5963 0.8555 1.1180 1.2982 2.2423 1.2120 0.5121 1.6085 1.3296 0.6889 3.0608 0.8647 1.0647 1.2527 1.1542 1.1583 1.8222 0.9507 1.2275 1.6908 1.2433 0.9158 1.0182 2.4994 1.1936 1.3882 1.3442 1.3569 2.3772 1.4920 2.3186 3.7934 1.4080 1.4062 1.3642 1.3175 1.3840 1.3383 1.3620 1.3566 1.3802 12.2824 14.2418 5.2932 5.5803 5.4327 5.3323 5.4507 5.7463 5.4311 5.8367 6.0047 5.9408 6.1434 6.2151 6.2704 6.3612 0.2847 6.9410 1.1392 3.0147 2.8904 0.1434 6.7395 6.5392 1.2435 3.9784 0.3119 5.5863 1.1814 3.0167 5.5146 1.1370 1.2499 2.4332 18.1325 6.6420 23.9241 37.5596 2.3032 8.4933 2.6736 18.0948 1.4039 1.0266 7.5278 51.4926 3.2250 3.1525 1.4308 4.1993 178.1175 62.7540 2.9510 9.0450 7.8050 24.8893 76.9882 7.6128 1.9117 0.3576 22.0846 39.0718 1.0804 24.3586 1.5117 3.1506 11.1637 6.3507 13.7197 11.7475 16.7100 1.3251 63.2047 10.4146 59.3865 17.5144 72.7119 53.9099 76.7493 18.1733 19.9307 24.8326 55.6566 32.2584 37.0610 34.7038 30.0355 17.0969 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 0.09 0.05 0.01 -0.08 0.02 0.00 0.08 0.01 -0.01 0.16 0.02 0.00 -0.03 0.02 0.00 0.07 0.02 0.00 0.06 0.02 0.00 0.03 0.03 0.01 -0.01 -0.23 -0.02 -0.21 0.03 0.01 -0.03 0.02 0.00 -0.09 0.04 -0.16 0.25 -0.02 0.11 0.27 0.20 0.00 -0.15 0.05 0.04 0.08 0.00 -0.03 0.08 0.05 0.00 0.04 -0.02 0.00 0.03 -0.41 -0.02 -0.09 -0.23 -0.02 -0.36 -0.22 -0.02 -0.33 0.03 0.01 -0.08 0.04 0.01 -0.15 -0.05 -0.03 -0.09 0.04 0.01 -0.04 0.02 -0.01 -0.08 -0.04 -0.07 0.16 -0.02 -0.03 0.03 -0.03 -0.02 0.05 -0.01 0.00 0.00 0.01 -0.03 -0.03 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