Gaussian 09 GINC-KIMIK2072 CBGUSER 000051169 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:8,12,10,9,7,6,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s4;s4;s5;s5;s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23802.inp" -scrdir="/scratch/" chk=000051169.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 3 23 11 4 11 5 6 7 8 9 13 10 14 15 16 17 10 18 19 12 20 21 22 1.4216 0.9728 1.2312 1.3972 1.4013 1.3949 1.3949 1.3949 1.4945 1.3948 1.0846 1.3949 1.0869 1.0943 1.095 1.0966 1.3947 1.086 1.086 1.5135 1.0936 1.0934 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 5 4 4 7 4 4 9 5 5 10 5 5 5 15 15 16 6 6 10 7 7 9 2 2 3 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 4 11 11 5 6 6 7 8 8 9 13 13 10 14 14 15 16 17 16 17 17 10 18 18 9 19 19 3 12 12 20 21 22 21 22 22 99.9708 123.1291 113.7481 123.1228 120.8655 119.1461 119.9884 120.001 121.1605 118.8385 120.0108 123.2527 116.6063 119.9983 120.9687 119.0328 110.9501 111.5595 110.9162 110.7735 106.7002 105.712 119.9978 120.052 119.943 120.0036 120.0122 119.9837 125.4829 118.6723 115.8446 110.1259 110.0895 109.599 110.1101 108.4123 108.4645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 1 1 11 11 1 1 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 13 13 5 5 14 14 6 6 18 18 2 2 2 3 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 11 5 6 5 6 2 12 2 12 7 8 7 8 9 13 9 13 10 14 10 14 15 16 17 15 16 17 10 18 10 18 9 19 9 19 7 19 7 19 20 21 22 20 21 22 82.8221 -97.1907 29.9757 -150.0052 -150.0103 30.0087 179.8492 0.0065 -0.1636 179.9937 -179.9923 0.0155 -0.0115 179.9963 179.9977 4.2895 0.0166 -175.6916 0.0046 179.8498 179.997 -0.1578 -73.8989 50.1309 167.6937 106.1088 -129.8614 -12.2986 -0.0148 -179.0456 175.9715 -3.0593 -0.0029 179.7472 -179.8511 -0.1009 0.008 -179.7422 179.0398 -0.7104 120.0127 -118.3906 0.832 -60.1332 61.4635 -179.314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4259 LenP2D= 14945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.67D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00161 0.00491 0.00858 0.01120 0.01665 0.01706 0.02011 0.02120 0.02153 0.02158 0.02162 0.02184 0.02213 0.02244 0.03666 0.06936 0.07173 0.07293 0.07444 0.14825 0.15831 0.15930 0.15998 0.16001 0.16010 0.16018 0.16188 0.16336 0.16658 0.19316 0.21907 0.22378 0.22921 0.24196 0.24652 0.24896 0.25061 0.27368 0.31929 0.32856 0.33434 0.34159 0.34230 0.34422 0.34442 0.34644 0.34948 0.35174 0.35287 0.35465 0.35501 0.40897 0.42403 0.43708 0.45193 0.45738 0.46437 0.46610 0.48509 0.52381 0.53170 0.89500 RFO step: Lambda=-8.89419979D-09. 1 2 3 0.00226924 0.00000385 0.00000000 0.00000365 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.77354 1.88719 2.38940 2.72276 2.65524 2.69447 2.67430 2.67815 2.86305 2.66447 2.06827 2.67094 2.07200 2.08690 2.08915 2.08422 2.67124 2.06931 2.07041 2.87587 2.08482 2.08737 2.07879 1.82548 2.01971 2.04081 2.20530 2.10439 2.06059 2.11820 2.04803 2.12237 2.11263 2.09640 2.07753 2.10902 2.12379 2.07121 2.08802 1.94551 1.93541 1.93539 1.85476 1.89750 1.89262 2.08501 2.09487 2.10331 2.09452 2.09176 2.09686 2.09732 2.16440 2.02142 1.93942 1.94503 1.88280 1.86793 1.91919 1.90963 1.37273 -1.95513 0.97068 -2.17295 -1.96444 1.17512 -3.01545 0.13599 -0.08254 3.06891 -3.11704 0.04310 0.02666 -3.09639 3.13579 -0.02893 -0.00785 3.11061 -0.02231 3.13900 3.10085 -0.02103 -1.23224 0.83051 2.93422 1.92858 -2.29185 -0.18815 -0.01616 3.12860 -3.13420 0.01056 -0.00088 -3.13154 3.12081 -0.00985 0.02050 -3.13206 -3.12428 0.00635 2.11384 -2.08771 0.00887 -1.03803 1.04360 3.14019 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00012 -0.00002 -0.00006 0.00013 -0.00001 -0.00001 -0.00008 -0.00005 -0.00006 0.00007 0.00001 0.00005 0.00000 -0.00003 0.00007 -0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00014 0.00024 -0.00019 -0.00013 0.00012 0.00001 -0.00001 -0.00016 0.00017 0.00003 -0.00004 0.00002 -0.00001 0.00008 -0.00007 -0.00009 -0.00008 0.00010 0.00011 0.00015 -0.00018 -0.00005 0.00000 0.00005 0.00003 -0.00010 0.00007 -0.00003 0.00010 -0.00008 -0.00001 0.00001 0.00009 0.00004 0.00000 -0.00014 0.00185 0.00138 0.00143 0.00154 0.00189 0.00200 0.00024 0.00031 -0.00026 -0.00019 0.00014 0.00019 0.00002 0.00008 -0.00012 -0.00010 -0.00001 0.00002 -0.00004 -0.00011 -0.00010 -0.00016 0.00416 0.00419 0.00397 0.00422 0.00425 0.00402 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00010 0.00011 -0.00003 -0.00003 0.00012 -0.00003 0.00011 0.00091 0.00096 0.00085 0.00083 0.00088 0.00077 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00006 0.00000 0.00003 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00007 -0.00010 -0.00003 0.00004 0.00009 -0.00006 0.00003 -0.00001 0.00030 0.00025 0.00035 0.00030 -0.00013 -0.00008 -0.00018 -0.00013 -0.00010 -0.00010 -0.00005 -0.00005 0.00008 0.00008 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00080 0.00079 0.00078 0.00080 0.00079 0.00079 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00007 -0.00003 0.00006 0.00000 -0.00009 0.00001 -0.00008 0.00112 0.00115 0.00099 0.00107 0.00110 0.00095 -0.00011 -0.00001 -0.00004 0.00013 0.00000 0.00001 -0.00010 -0.00006 -0.00003 0.00006 0.00002 0.00006 0.00000 -0.00004 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00011 -0.00014 0.00027 -0.00022 -0.00011 0.00008 0.00004 0.00000 -0.00016 0.00016 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00004 -0.00009 -0.00011 0.00013 0.00012 0.00015 -0.00019 -0.00004 -0.00001 0.00005 0.00004 -0.00008 0.00004 -0.00001 0.00006 -0.00006 0.00006 -0.00009 0.00006 0.00008 0.00009 -0.00020 0.00188 0.00137 0.00173 0.00179 0.00224 0.00230 0.00011 0.00023 -0.00044 -0.00032 0.00004 0.00009 -0.00003 0.00003 -0.00004 -0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00005 -0.00011 0.00496 0.00498 0.00475 0.00502 0.00504 0.00481 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00008 0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00203 0.00211 0.00184 0.00191 0.00198 0.00172 2.77343 1.88718 2.38936 2.72289 2.65524 2.69448 2.67420 2.67809 2.86303 2.66453 2.06829 2.67100 2.07199 2.08686 2.08921 2.08421 2.67119 2.06931 2.07041 2.87589 2.08480 2.08741 2.07879 1.82559 2.01957 2.04108 2.20508 2.10428 2.06067 2.11824 2.04803 2.12222 2.11279 2.09640 2.07753 2.10901 2.12375 2.07128 2.08799 1.94542 1.93530 1.93552 1.85488 1.89764 1.89243 2.08497 2.09486 2.10335 2.09456 2.09168 2.09690 2.09731 2.16446 2.02136 1.93948 1.94494 1.88286 1.86800 1.91928 1.90943 1.37461 -1.95376 0.97241 -2.17116 -1.96220 1.17742 -3.01534 0.13622 -0.08298 3.06859 -3.11700 0.04319 0.02664 -3.09636 3.13575 -0.02895 -0.00783 3.11065 -0.02230 3.13895 3.10080 -0.02114 -1.22728 0.83549 2.93897 1.93360 -2.28682 -0.18334 -0.01616 3.12859 -3.13422 0.01053 -0.00086 -3.13157 3.12089 -0.00982 0.02048 -3.13203 -3.12429 0.00638 2.11587 -2.08560 0.01071 -1.03612 1.04559 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.009926 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.986282e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 12 3 23 11 4 11 5 6 7 8 9 13 10 14 15 16 17 10 18 19 12 20 21 22 1.4677 0.9987 1.2644 1.4408 1.4051 1.4259 1.4152 1.4172 1.5151 1.41 1.0945 1.4134 1.0965 1.1043 1.1055 1.1029 1.4136 1.095 1.0956 1.5218 1.1032 1.1046 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 3 3 5 4 4 7 4 4 9 5 5 10 5 5 5 15 15 16 6 6 10 7 7 9 2 2 3 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 4 11 11 5 6 6 7 8 8 9 13 13 10 14 14 15 16 17 16 17 17 10 18 18 9 19 19 3 12 12 20 21 22 21 22 22 104.5925 115.7211 116.9296 126.3544 120.5726 118.0631 121.3642 117.3433 121.603 121.045 120.1151 119.0337 120.8377 121.684 118.6715 119.635 111.4695 110.8907 110.8899 106.2701 108.7186 108.4389 119.4622 120.027 120.5106 120.007 119.8488 120.1413 120.1676 124.0111 115.8187 111.1205 111.4418 107.8764 107.0243 109.9617 109.414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 1 1 11 11 1 1 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 13 13 5 5 14 14 6 6 18 18 2 2 2 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 3 3 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 4 11 5 6 5 6 2 12 2 12 7 8 7 8 9 13 9 13 10 14 10 14 15 16 17 15 16 17 10 18 10 18 9 19 9 19 7 19 7 19 20 21 22 20 21 78.6515 -112.0209 55.6158 -124.5009 -112.5538 67.3294 -172.7727 7.7918 -4.729 175.8355 -178.5931 2.4695 1.5276 -177.4098 179.6678 -1.6575 -0.45 178.2248 -1.2781 179.8516 177.6656 -1.2046 -70.602 47.5849 168.1183 110.4996 -131.3134 -10.7801 -0.9262 179.2553 -179.5767 0.6048 -0.0504 -179.4241 178.8091 -0.5645 1.1744 -179.4538 -179.008 0.3638 121.1143 -119.6171 0.5083 -59.4745 59.7941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:8,12,10,9,7,6,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s4;s4;s5;s5;s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540487 0.000000 1.421563 2.341472 0.000000 2.478730 2.884358 1.397213 0.000000 2.955023 4.187321 2.428544 1.394931 0.000000 3.681877 2.774078 2.407585 1.394916 2.415938 0.000000 4.328026 5.110956 3.699598 2.416090 1.394915 2.789623 0.000000 2.711652 4.982852 2.886134 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1.415179 2.477146 0.000000 4.367372 4.920692 3.760347 2.428557 1.417216 2.814019 0.000000 3.004195 4.444736 2.953562 2.567596 1.515063 3.870491 2.553146 0.000000 4.755165 4.388930 3.748059 2.448076 2.864757 1.409977 2.448306 4.379194 0.000000 5.074564 5.123869 4.255580 2.815362 2.471920 2.438601 1.413402 3.860100 1.413559 0.000000 2.448752 1.264418 1.405095 2.539768 3.584286 3.223559 4.810451 3.904077 4.556318 5.211526 0.000000 2.739347 2.463218 2.480506 3.864213 4.796786 4.621307 6.127437 4.773811 5.995861 6.638322 1.521847 0.000000 3.791330 3.008203 2.643153 2.168880 3.457600 1.094480 3.908206 4.734734 2.183581 3.438028 3.087288 4.370139 0.000000 5.089567 5.821458 4.650692 3.423025 2.168364 3.910429 1.096453 2.745359 3.439221 2.175434 5.692877 6.940794 5.004583 0.000000 2.581982 4.946208 3.070324 2.968480 2.177094 4.295653 3.229197 1.104338 4.913325 4.478547 4.151649 4.766085 5.071785 3.412016 0.000000 2.975380 3.879804 2.795497 2.811823 2.170746 4.163348 3.341765 1.105529 4.869837 4.539716 3.376157 4.121094 4.880461 3.615590 1.768008 0.000000 4.083373 5.334508 4.028820 3.469495 2.168757 4.637245 2.653932 1.102919 4.875266 4.060086 4.921705 5.803026 5.592424 2.391282 1.793809 1.791632 0.000000 5.662616 5.000945 4.622964 3.440427 3.959703 2.175399 3.443834 5.473912 1.095032 2.183796 5.298152 6.721883 2.519013 4.347305 5.993205 5.940026 5.948712 0.000000 6.138314 6.125123 5.351177 3.910938 3.457736 3.433907 2.177045 4.729175 2.180329 1.095612 6.286283 7.726552 4.349572 2.500886 5.353331 5.457727 4.736024 2.519658 0.000000 2.620552 3.189299 2.782851 4.149856 4.799243 5.160502 6.197957 4.430883 6.481718 6.921737 2.177871 1.103240 5.104091 6.880349 4.307311 3.698321 5.402921 7.318487 8.007814 0.000000 2.746316 3.186352 2.790649 4.193388 5.244292 4.809550 6.549534 5.322912 6.217202 6.967336 2.182921 1.104589 4.417270 7.411935 5.141072 4.838265 6.400835 6.872313 8.055713 1.775057 0.000000 3.827093 2.566795 3.384152 4.662744 5.614020 5.282335 6.894169 5.611007 6.629244 7.335654 2.133988 1.100047 4.926138 7.712548 5.719010 4.844281 6.586360 7.276898 8.402226 1.804406 1.799444 0.000000 0.998658 4.118256 1.972308 2.760876 3.498129 3.559038 4.659450 3.712898 4.724964 5.175913 2.993387 3.248242 3.652393 5.440043 3.203668 3.868956 4.759821 5.528391 6.206955 3.316875 2.925715 4.324168 0.000000 1.6218398 0.6716507 0.5555496 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= 140 141 141 141 141 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4258 LenP2D= 14869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.26D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.667320733882 -553.407851977838 0.259468756044 -553.832904534526 -0.425052556688 -553.948584098138 -0.115679563613 -553.980486170774 -0.031902072635 -553.984683757900 -0.004197587126 -553.985206935362 -0.000523177462 -553.985266106326 -0.000059170965 -553.985270832278 -0.000004725952 -553.985306481885 -0.000035649607 -553.985306160689 0.000000321196 -553.985306707745 -0.000000547056 -553.985306756640 -0.000000048894 -553.985306781499 -0.000000024859 -553.985306783220 -0.000000001721 -553.985306783337 -0.000000000117 -553.985306783348 -0.000000000010 -553.985306783 17 5.521660967554e+02 -2.689301779689e+03 8.851444461068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.14153313e-02 -9.66099578e-01 -1.01205746e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003869604 -0.011178774 0.005781192 -0.018298462 0.043197666 0.015862959 0.024179594 0.027087717 0.015361957 -0.008157381 -0.002048165 -0.003948524 -0.006192527 -0.021601565 0.005801429 -0.002728346 0.021931913 -0.012052157 -0.007262231 0.004312396 -0.001360683 -0.006944532 -0.011376387 0.007632238 -0.002879525 0.004870037 0.000087673 -0.014664194 0.004345891 0.001562222 0.029361932 -0.026517295 -0.005182378 0.001560927 -0.005301395 -0.000170592 0.006890923 -0.000889545 0.002567101 -0.001519445 -0.006210430 0.001410107 0.006381872 -0.005257227 -0.001315704 0.007916732 -0.002756084 -0.001549912 -0.006615738 -0.000937361 0.001063074 -0.000356069 0.006081304 -0.000957456 -0.006622892 0.001748030 0.000469036 0.002707415 -0.008087781 -0.000727947 0.004851373 -0.006312822 -0.005413212 -0.001065423 0.005367903 0.001140394 0.003325601 -0.010468026 -0.026060817 0.043197666 0.011425607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.004868381166 -554.004880327695 -0.000011946529 -554.004880032026 0.000000295670 -554.004880401146 -0.000000369120 -554.004880407656 -0.000000006510 -554.004880413447 -0.000000005791 -554.004880413614 -0.000000000167 -554.004880413633 -0.000000000019 -554.004880413651 -0.000000000018 -554.004880414 9 5.513036329458e+02 -2.665072084994e+03 8.736811174711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -18.821998 -18.735961 -14.078865 -10.006532 -9.951347 -9.925758 -9.913665 -9.912460 -9.910717 -9.909558 -9.898808 -9.890921 -1.005149 -0.941431 -0.817697 -0.770228 -0.705802 -0.693122 -0.656684 -0.622141 -0.573264 -0.543616 -0.524744 -0.492867 -0.441395 -0.430677 -0.425065 -0.405879 -0.390974 -0.376674 -0.373501 -0.370543 -0.360069 -0.345236 -0.341589 -0.319507 -0.317518 -0.313728 -0.307162 -0.278012 -0.243459 -0.224802 -0.206667 -0.201948 -0.060897 -0.039968 -0.021622 0.000172 0.044163 0.085885 0.094576 0.108246 0.109845 0.130966 0.136720 0.138873 0.147893 0.157553 0.163303 0.168328 0.173483 0.183085 0.204727 0.214572 0.224365 0.236655 0.250933 0.260495 0.263832 0.275153 0.280169 0.292244 0.294880 0.306271 0.339995 0.346777 0.352052 0.362557 0.368380 0.372168 0.386518 0.395863 0.398626 0.403056 0.414909 0.429791 0.437352 0.455620 0.486733 0.504864 0.513739 0.524610 0.559437 0.605078 0.606533 0.616663 0.624693 0.631324 0.645742 0.669305 0.690808 0.718236 0.786113 0.798720 0.804276 0.823288 0.834904 0.860201 0.865018 0.903914 0.930530 0.951028 0.969945 0.973891 1.010749 1.019386 1.068950 1.089613 1.102307 1.117312 1.133052 1.170274 1.199955 1.250087 1.284469 1.309719 1.434263 1.488084 1.609363 1.681576 22.292830 22.411266 22.531881 22.574300 22.614730 22.632006 22.654547 22.681045 22.778180 31.487194 41.437495 41.550639 29.118659 29.117497 22.046714 15.958492 15.955648 15.955533 15.954444 15.955981 15.955913 15.955015 15.955126 15.955778 2.410077 2.614328 2.094527 1.779646 1.543589 1.598372 1.586178 1.504007 1.583452 1.466472 1.873046 1.491593 1.247318 1.382808 1.527857 1.446477 1.299021 1.610595 0.986187 1.254076 1.362752 1.230072 1.888188 1.497131 1.195817 1.412965 1.507058 2.320648 1.492493 1.232808 2.113350 2.214108 1.818960 1.417622 2.162753 2.452447 1.880469 1.521224 1.634858 1.257884 1.138165 1.205831 1.240379 1.110118 1.246708 1.161338 1.425951 1.231180 1.029395 1.069836 1.758192 1.399242 1.035940 1.240306 1.270613 1.468212 1.252329 1.385362 1.344031 1.407512 1.638478 1.805598 1.319849 1.533368 1.991202 1.918706 2.187495 1.596699 1.787101 2.252600 1.733016 2.622737 2.004573 1.634618 2.034266 2.076003 2.352036 1.876214 2.893501 1.855515 2.388734 2.298982 2.137425 2.372526 2.675241 2.534760 2.155951 2.182248 2.755294 2.348294 2.571184 2.593599 2.679617 2.785782 2.623988 2.720827 2.727545 2.978611 2.957321 2.760210 2.980397 3.034479 2.968932 2.927073 2.623756 2.703755 2.635374 2.647578 2.600924 2.843375 2.624269 2.688447 2.700141 2.686253 3.559612 3.492740 4.930057 5.127557 57.410042 57.406462 57.409928 57.405069 57.387136 57.398429 57.395599 57.392226 57.382909 80.069608 105.850024 105.845362 5.513036329458D+02 PT1717.900S 2017-05-16T04:46:12.000+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 O O N C C C C C C C C C H H H H H H H H H H H -0.345300 -0.219670 -0.213700 0.318644 0.293003 -0.319872 -0.402042 -0.776440 -0.264182 -0.241594 0.178996 -0.763502 0.281104 0.241861 0.226724 0.239475 0.219371 0.235067 0.232252 0.254789 0.211799 0.252277 0.360940 0.00000 -9.92576 -9.91367 -9.91246 -9.91072 -9.90956 -9.89881 -9.89092 -1.00515 -0.94143 -0.81770 -0.77023 -0.70580 -0.69312 -0.65668 -0.62214 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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 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 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 N 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 1.13255 0.85919 0.96508 0.94414 1.36197 1.03957 0.96562 0.51903 0.38253 0.22113 1.13254 0.85917 0.97562 0.86156 1.30338 1.03217 1.03679 0.43020 0.30177 0.30954 1.15936 0.83084 0.83207 0.76148 0.97388 0.97337 1.05266 0.11036 0.23672 0.30855 1.17436 0.81399 0.75797 0.36195 0.79318 0.93673 0.84785 -0.11396 -0.09100 0.18783 1.17443 0.81392 0.76115 0.38923 0.91552 0.89341 0.75974 -0.11019 -0.08405 0.15755 1.17440 0.81402 0.75752 0.53220 0.93160 0.90979 0.76733 0.08502 0.11526 0.23967 1.17440 0.81407 0.75347 0.54503 0.91473 0.91276 0.78397 0.09508 0.14072 0.25264 1.17418 0.81432 0.72322 0.72720 0.93483 0.87465 0.92700 0.22640 0.16467 0.22213 1.17440 0.81416 0.75444 0.53241 0.90779 0.92382 0.77765 -0.00976 0.13568 0.22442 1.17443 0.81415 0.75705 0.52726 0.93688 0.89849 0.76501 0.13657 0.00600 0.21444 1.17461 0.81415 0.79771 0.24646 0.88354 0.79969 0.78028 0.09727 0.10739 0.11821 1.17419 0.81431 0.72706 0.70382 0.86473 0.93736 0.93506 0.16175 0.21412 0.21388 0.51326 0.23356 0.51602 0.25021 0.50561 0.24173 0.50688 0.25500 0.51161 0.27116 0.51527 0.25299 0.51566 0.25514 0.50356 0.24240 0.50533 0.26803 0.50567 0.24627 0.48247 0.15655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.390815 -0.242716 -0.239302 0.331102 0.329284 -0.326816 -0.386864 -0.788596 -0.235027 -0.230277 0.180704 -0.746290 0.253182 0.233770 0.252658 0.238117 0.217226 0.231742 0.229193 0.254037 0.226641 0.248061 0.360987 0.00000 -2.87580712e-01 -6.31706940e-01 -1.28220680e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7310 -1.6056 -3.2590 3.7059 -62.1052 -70.3406 -70.7726 -3.3031 -6.5586 -5.8883 5.6342 -2.6011 -3.0332 -3.3031 -6.5586 -5.8883 -7.8401 17.5348 -17.8105 -18.5823 2.2058 -2.5856 7.7744 -6.8122 -5.4864 -2.6995 -1691.4790 -690.3087 -235.2999 24.9194 -41.3287 33.6102 -10.3515 -55.2743 26.2694 -424.1266 -368.6276 -164.0598 -21.8672 -11.9814 5.4715 0 -554.0048804 3.501E-9 1.152E-5 4.1889235,-1.9338436,-2.2550799,-2.4557482,-4.8761892,-4.3778167 C01 [X(C9H11N1O2)] -0.2875807 -0.6317069 -1.2822068 @ -0.000023416 0.000022601 0.000004331 0.000005245 0.000000737 -0.000015488 0.000039309 -0.000044833 -0.000009792 -0.000032570 0.000014822 0.000001252 0.000011681 -0.000000432 0.000001389 0.000003671 -0.000003857 -0.000002235 -0.000000389 0.000001733 0.000006533 0.000002593 -0.000000297 -0.000003901 -0.000002606 -0.000000340 0.000002709 0.000000710 0.000004560 0.000002230 -0.000001619 0.000018737 0.000013434 -0.000009318 -0.000031393 0.000016568 0.000000209 0.000000394 0.000001607 -0.000000634 0.000001754 0.000002998 -0.000001728 0.000001840 -0.000000498 -0.000003536 -0.000000299 0.000004742 -0.000001355 -0.000001132 0.000000878 0.000001676 0.000002196 0.000002710 0.000000470 0.000001511 0.000004365 -0.000001418 0.000002260 -0.000014177 0.000005215 0.000014278 -0.000007597 0.000003875 -0.000000116 -0.000007244 0.000003935 -0.000004724 -0.000004814 154.10179999999997 AuxInfo=1/0/N:8,12,10,9,7,6,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s4;s4;s5;s5;s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000051169 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:8,12,10,9,7,6,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s4;s4;s5;s5;s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11513.inp" -scrdir="/scratch/" chk=000051169-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 000051169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000028 0.022392 0.006202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.452646e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.0824470341 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:8,12,10,9,7,6,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s4;s4;s5;s5;s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614369 0.000000 1.467695 2.314879 0.000000 2.462847 2.896866 1.440823 0.000000 3.046141 3.918755 2.489756 1.425851 0.000000 3.564489 3.216207 2.448918 1.415180 2.477147 0.000000 4.367372 4.920692 3.760347 2.428556 1.417215 2.814020 0.000000 3.004195 4.444736 2.953563 2.567596 1.515063 3.870492 2.553146 0.000000 4.755165 4.388929 3.748059 2.448077 2.864758 1.409977 2.448307 4.379194 0.000000 5.074564 5.123869 4.255580 2.815363 2.471920 2.438602 1.413402 3.860100 1.413560 0.000000 2.448752 1.264418 1.405095 2.539768 3.584286 3.223560 4.810451 3.904078 4.556318 5.211527 0.000000 2.739347 2.463218 2.480507 3.864213 4.796786 4.621307 6.127436 4.773811 5.995861 6.638322 1.521847 0.000000 3.791330 3.008203 2.643153 2.168880 3.457599 1.094479 3.908206 4.734734 2.183581 3.438028 3.087288 4.370139 0.000000 5.089567 5.821458 4.650692 3.423025 2.168364 3.910429 1.096453 2.745359 3.439221 2.175432 5.692877 6.940793 5.004583 0.000000 2.581982 4.946209 3.070325 2.968480 2.177095 4.295654 3.229197 1.104337 4.913325 4.478547 4.151649 4.766085 5.071785 3.412016 0.000000 2.975379 3.879804 2.795497 2.811823 2.170746 4.163349 3.341765 1.105530 4.869837 4.539716 3.376157 4.121093 4.880461 3.615591 1.768008 0.000000 4.083372 5.334508 4.028820 3.469495 2.168757 4.637246 2.653932 1.102919 4.875266 4.060085 4.921706 5.803026 5.592423 2.391282 1.793809 1.791633 0.000000 5.662616 5.000944 4.622964 3.440427 3.959703 2.175399 3.443834 5.473912 1.095032 2.183796 5.298152 6.721882 2.519013 4.347304 5.993205 5.940025 5.948712 0.000000 6.138313 6.125123 5.351176 3.910938 3.457735 3.433906 2.177045 4.729175 2.180329 1.095611 6.286283 7.726551 4.349572 2.500886 5.353331 5.457727 4.736023 2.519657 0.000000 2.620551 3.189299 2.782851 4.149856 4.799243 5.160502 6.197957 4.430884 6.481717 6.921737 2.177871 1.103239 5.104091 6.880349 4.307311 3.698321 5.402921 7.318487 8.007813 0.000000 2.746316 3.186353 2.790650 4.193388 5.244293 4.809551 6.549534 5.322913 6.217202 6.967336 2.182921 1.104590 4.417270 7.411935 5.141072 4.838265 6.400836 6.872313 8.055713 1.775057 0.000000 3.827093 2.566795 3.384152 4.662744 5.614019 5.282335 6.894169 5.611007 6.629243 7.335654 2.133987 1.100047 4.926138 7.712548 5.719010 4.844281 6.586360 7.276897 8.402225 1.804406 1.799444 0.000000 0.998657 4.118256 1.972308 2.760875 3.498129 3.559038 4.659449 3.712898 4.724964 5.175913 2.993387 3.248242 3.652393 5.440042 3.203668 3.868956 4.759821 5.528392 6.206955 3.316875 2.925715 4.324167 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:8,12,10,9,7,6,5,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s1;s3;s4;s4;s5;s5;s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s9;s10;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6218396 0.6716508 0.5555496 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= 4465 NPrTT= 22863 LenC2= 4258 LenP2D= 14869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.26D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.708582180633 -553.246037140784 0.462545039849 -553.738045642402 -0.492008501618 -553.980716044180 -0.242670401778 -553.995633144966 -0.014917100786 -554.004319431485 -0.008686286519 -554.004733266533 -0.000413835048 -554.004806589186 -0.000073322653 -554.004826610424 -0.000020021238 -554.004828369809 -0.000001759385 -554.004879035434 -0.000050665625 -554.004879038614 -0.000000003181 -554.004879175038 -0.000000136424 -554.004879223457 -0.000000048419 -554.004879247969 -0.000000024512 -554.004879248833 -0.000000000864 -554.004879248871 -0.000000000037 -554.004879248858 0.000000000012 -554.004879249 18 5.513036467607e+02 -2.665072095829e+03 8.736811227857e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.49D+02 7.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 6.87D+01 1.80D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 2.78D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 7.84D-05 7.71D-04. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 9.09D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.18D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 4.57D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.235 5.374 112.864 3.242 -2.897 75.096 244.375 10.961 228.349 10.122 5.039 139.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT792.400S 2017-05-16T04:49:41.000+02:00 -18.82200 -18.73596 -14.07887 -10.00653 -9.95135 -9.92576 -9.91366 -9.91245 -9.91071 -9.90956 -9.89881 -9.89092 -1.00515 -0.94143 -0.81769 -0.77022 -0.70580 -0.69312 -0.65668 -0.62214 -0.57326 -0.54361 -0.52474 -0.49287 -0.44139 -0.43068 -0.42507 -0.40588 -0.39097 -0.37667 -0.37350 -0.37054 -0.36007 -0.34524 -0.34159 -0.31951 -0.31751 -0.31373 -0.30716 -0.27802 -0.24346 -0.22480 -0.20667 -0.20195 -0.06090 -0.03997 -0.02162 0.00018 0.04416 0.08589 0.09457 0.10825 0.10984 0.13097 0.13672 0.13888 0.14789 0.15754 0.16330 0.16832 0.17348 0.18308 0.20473 0.21456 0.22438 0.23666 0.25093 0.26049 0.26383 0.27515 0.28017 0.29225 0.29489 0.30626 0.33996 0.34677 0.35205 0.36255 0.36837 0.37215 0.38650 0.39584 0.39863 0.40306 0.41492 0.42978 0.43734 0.45565 0.48673 0.50485 0.51374 0.52461 0.55944 0.60507 0.60653 0.61665 0.62468 0.63132 0.64574 0.66932 0.69081 0.71825 0.78610 0.79873 0.80426 0.82328 0.83491 0.86021 0.86502 0.90391 0.93053 0.95103 0.96994 0.97389 1.01074 1.01938 1.06895 1.08962 1.10231 1.11731 1.13306 1.17027 1.19995 1.25009 1.28446 1.30971 1.43426 1.48807 1.60936 1.68156 22.29283 22.41127 22.53188 22.57430 22.61473 22.63201 22.65455 22.68105 22.77818 31.48719 41.43749 41.55064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.390834 -0.242692 -0.239216 0.331080 0.329075 -0.326779 -0.386779 -0.788588 -0.235035 -0.230279 0.180724 -0.746336 0.253178 0.233745 0.252677 0.238135 0.217231 0.231744 0.229197 0.254046 0.226648 0.248068 0.360992 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 N C C C C C C C C C -0.029842 -0.242692 -0.239216 0.331080 0.329075 -0.073601 -0.153034 -0.080545 -0.003291 -0.001082 0.180724 -0.017575 0.00000 -2.64236867e-01 6.31831993e-01 1.28703574e+00 1.44234553e+02 5.37354136e+00 1.12863860e+02 3.24192350e+00 -2.89707709e+00 7.50956265e+01 -9.0596 -5.2384 -0.0005 0.0006 0.0008 6.7115 20.1536 71.9637 96.2697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9032 71.9355 96.2691 110.5486 113.4199 163.3146 183.8643 257.0025 286.8922 316.3629 330.4706 343.9062 432.1336 448.8485 507.8995 534.0672 554.0827 570.3058 580.6573 674.0761 718.1343 764.7085 784.7272 866.5092 898.9935 944.1397 984.2196 986.9421 990.8674 998.7492 1029.7435 1044.6234 1048.7960 1115.3839 1173.5266 1192.2419 1221.1702 1279.0231 1289.7793 1355.9593 1376.4980 1379.0312 1402.9519 1431.0488 1445.7848 1455.2420 1458.9382 1476.6676 1482.2485 1584.4917 1599.9412 1614.9094 2988.1225 3002.6886 3069.5368 3091.2447 3094.5276 3124.4141 3135.5247 3139.2973 3154.0563 3170.4018 3446.1598 5.0130 3.4626 4.3241 1.1078 1.1048 4.3535 3.2060 4.4492 3.3727 1.2975 2.9601 3.6909 3.6377 3.0134 4.3189 4.6368 3.4694 4.9468 4.7753 5.6001 2.6467 1.4280 4.6946 1.3160 4.2559 1.4302 2.8414 1.4435 1.9429 1.8697 1.6685 2.0715 1.5625 1.7385 1.0577 2.6704 2.5485 1.4479 1.5049 3.1206 5.6955 1.3015 1.2363 2.0517 1.0922 1.0500 1.0762 1.2022 2.4202 6.3948 7.5653 6.9778 1.0367 1.0369 1.0964 1.0968 1.1003 1.0867 1.1011 1.0894 1.0944 1.1004 1.0685 0.0012 0.0106 0.0236 0.0080 0.0084 0.0684 0.0639 0.1731 0.1636 0.0765 0.1905 0.2572 0.4002 0.3577 0.6564 0.7792 0.6276 0.9480 0.9486 1.4992 0.8042 0.4920 1.7033 0.5822 2.0265 0.7511 1.6217 0.8284 1.1239 1.0989 1.0424 1.3319 1.0126 1.2743 0.8582 2.2364 2.2391 1.3955 1.4750 3.3805 6.3582 1.4583 1.4337 2.4755 1.3451 1.3102 1.3497 1.5445 3.1329 9.4592 11.4100 10.7217 5.4538 5.5080 6.0864 6.1751 6.2080 6.2501 6.3780 6.3258 6.4147 6.5166 7.4768 0.7732 5.5789 2.1033 2.6005 1.2175 5.2661 3.0353 7.0711 2.9948 104.1424 6.1988 34.3683 0.8637 6.3163 13.5453 13.5100 10.6670 8.6249 8.2248 3.0495 10.4393 67.5736 3.8194 0.3758 19.1045 3.0811 15.1100 3.6088 10.7912 4.6030 8.2598 7.3234 14.0548 4.0368 0.5766 16.5902 19.5419 12.4916 33.9256 197.6234 25.4822 66.2702 16.2769 5.6060 22.7291 17.4644 14.8552 16.8521 44.9103 1.2323 119.1260 34.0624 20.5326 6.6096 14.0914 12.7160 18.2317 5.9133 9.8445 10.9128 25.8406 15.3291 4.5142 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.12 0.17 -0.04 0.22 -0.17 0.00 -0.08 0.11 -0.01 -0.05 0.07 0.05 -0.06 -0.07 -0.06 0.00 0.17 0.05 -0.02 -0.12 0.13 -0.13 -0.16 -0.07 0.04 0.13 -0.01 0.02 -0.02 -0.02 0.09 -0.05 -0.02 0.10 -0.05 -0.10 0.01 0.29 0.09 -0.03 -0.22 0.30 -0.16 -0.21 0.04 -0.22 -0.27 0.13 -0.06 -0.08 -0.11 0.08 0.21 -0.01 0.05 -0.05 -0.06 0.12 0.07 0.03 -0.02 -0.09 -0.03 0.20 -0.15 0.01 -0.19 0.15 0.03 0.03 -0.01 -0.07 -0.11 0.13 0.00 -0.06 0.11 0.00 -0.02 0.09 0.04 -0.01 0.04 -0.03 -0.02 0.04 0.05 0.00 -0.07 0.07 0.00 0.11 -0.03 -0.01 -0.07 0.02 0.00 -0.14 -0.04 -0.01 0.01 -0.04 0.17 -0.24 -0.06 -0.02 0.08 0.08 0.01 -0.12 -0.11 0.04 0.16 0.19 0.02 0.27 0.13 -0.04 -0.04 -0.05 -0.01 -0.12 0.02 0.00 -0.24 -0.19 0.18 -0.32 0.16 0.27 -0.27 -0.08 0.21 -0.31 0.13 0.09 0.02 -0.11 -0.08 0.00 0.21 -0.10 0.06 -0.02 -0.07 -0.06 -0.01 -0.08 -0.10 0.01 -0.02 -0.01 -0.06 -0.06 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