Gaussian 09 GINC-KIMIK2020 CBGUSER 000270760 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:10,9,13,7,8,6,12,5,11,4,3,2,1/CRV:9.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s8;s1s2s3;s1;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24180.inp" -scrdir="/scratch/" chk=000270760.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 000270760 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 4 11 23 5 6 7 8 14 15 9 16 17 18 19 20 10 21 22 24 25 26 27 28 29 13 30 31 32 33 34 1.393 1.4616 1.2163 1.5041 1.3822 1.0172 1.5516 1.5537 1.5359 1.5331 1.1058 1.1137 1.524 1.1065 1.1141 1.0969 1.0962 1.0964 1.5275 1.1074 1.1085 1.097 1.0968 1.0953 1.0955 1.0955 1.0969 1.5147 1.1049 1.1054 1.0956 1.0969 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 4 4 11 3 3 3 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 4 4 4 18 18 19 5 5 5 10 10 21 6 6 6 24 24 25 8 8 8 27 27 28 1 1 2 1 1 1 13 13 30 12 12 12 32 32 33 1 3 3 3 4 4 4 4 4 4 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 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 23 23 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 2 3 3 13 30 31 30 31 31 32 33 34 33 34 34 116.447 122.2683 118.6717 119.0557 109.4248 109.3904 107.1718 108.2255 111.333 111.2712 114.3697 109.049 108.7565 109.6457 109.0524 105.5974 114.4168 108.9311 108.5889 109.6719 109.1613 105.705 110.349 112.1967 112.2227 106.9562 106.9601 107.8742 111.3756 110.2192 109.838 109.6569 109.5355 106.0749 111.5988 110.6978 112.0959 107.1177 107.7027 107.3901 111.1736 111.7887 111.4628 107.5241 107.3377 107.3231 123.1139 107.8171 129.0656 110.085 108.5572 100.4715 112.5695 113.3565 111.0544 111.5693 111.6024 110.8424 107.984 107.5048 107.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 11 11 11 11 11 11 23 23 23 4 4 23 23 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 21 21 21 22 22 22 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 2 3 13 30 31 5 6 7 5 6 7 1 2 1 2 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 -2.9846 177.6327 -76.2251 47.4044 163.9828 -59.1696 59.235 179.9857 121.594 -120.0014 0.7493 179.4123 0.0781 -1.3542 179.3117 -60.4431 176.4037 61.7169 -179.5704 57.2764 -57.4104 57.8387 -65.3144 179.9987 61.355 -175.5148 -60.8527 -179.4959 -56.3657 58.2964 -56.8674 66.2628 -179.0751 -179.1587 -59.9969 61.6575 61.2128 -179.6254 -57.971 -59.6078 59.554 -178.7916 178.9059 -59.1484 57.3753 -58.2636 63.682 -179.7943 56.9077 178.8533 -64.623 -56.3154 -175.5238 64.5946 -179.045 61.7466 -58.135 65.5797 -53.6287 -173.5103 -179.6229 60.2058 -59.9084 58.1064 -62.065 177.8209 -57.9165 -178.0878 61.798 -171.9956 -51.0907 68.2304 66.7431 -172.352 -53.0308 -60.3608 60.5441 179.8653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6846 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.43D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00263 0.00293 0.00313 0.00367 0.00419 0.00484 0.00527 0.00745 0.00906 0.01651 0.01905 0.03205 0.03444 0.03611 0.04699 0.04711 0.04753 0.04849 0.05070 0.05401 0.05422 0.05457 0.05487 0.05559 0.05583 0.05648 0.05663 0.05678 0.05800 0.06286 0.06960 0.08186 0.08802 0.08896 0.11653 0.12095 0.12535 0.12608 0.13814 0.14668 0.15484 0.15584 0.15961 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16017 0.16041 0.16054 0.16161 0.21372 0.21908 0.22137 0.22444 0.22925 0.24744 0.25447 0.26194 0.27580 0.28667 0.29212 0.29407 0.29756 0.30768 0.31798 0.32236 0.32480 0.32804 0.32906 0.32981 0.33056 0.33072 0.33214 0.33472 0.33780 0.34014 0.34022 0.34033 0.34039 0.34068 0.34141 0.34170 0.34178 0.34227 0.34283 0.35017 0.39715 0.44775 0.45984 0.48845 0.82881 RFO step: Lambda=-6.06878626D-08. 1 2 0.00075337 0.00000039 0.00000031 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.68044 2.81137 2.38320 2.82549 2.59280 1.93003 2.95488 2.95698 2.92337 2.91913 2.09609 2.09144 2.91479 2.09429 2.08971 2.08577 2.08769 2.08788 2.91926 2.09398 2.09378 2.08888 2.08871 2.08869 2.08933 2.09131 2.08989 2.89531 2.08721 2.08312 2.09059 2.08619 2.08459 2.01276 2.18400 2.07347 2.02571 1.92479 1.92240 1.85227 1.88866 1.93855 1.93749 2.02583 1.87727 1.87854 1.90883 1.90212 1.86470 2.01800 1.87465 1.87659 1.91478 1.90799 1.86566 1.91752 1.94360 1.94462 1.88490 1.88289 1.88822 1.95149 1.92773 1.90795 1.90353 1.90850 1.86244 1.93802 1.92362 1.96148 1.87717 1.88687 1.87348 1.94530 1.93929 1.93353 1.88124 1.88352 1.87832 2.15914 1.89750 2.22652 1.93899 1.89669 1.81005 1.93760 1.95460 1.92135 1.91870 1.93556 1.92828 1.88955 1.88799 1.90267 -0.05428 3.09433 -1.48465 0.65198 2.69578 -1.03578 1.04766 -3.13695 2.10113 -2.09861 -0.00004 3.12932 -0.00491 -0.00771 3.14125 -1.03699 3.10251 1.09892 -3.14080 0.99869 -1.00489 1.01152 -1.13218 -3.13576 1.01056 -3.12858 -1.12614 3.11586 -1.02328 0.97916 -1.03580 1.10824 3.11069 3.12375 -1.07189 1.03806 1.03153 3.11908 -1.05416 -1.07069 1.01686 3.12681 3.02576 -1.13425 0.90992 -1.13038 0.99280 3.03697 0.90232 3.02550 -1.21351 -0.97362 -3.05193 1.14241 -3.09629 1.10859 -0.98026 1.14631 -0.93200 -3.02085 3.13577 1.03719 -1.04985 0.99870 -1.09988 3.09627 -1.03190 -3.13048 1.06567 -3.06015 -0.97115 1.14057 1.11028 -3.08391 -0.97219 -1.04517 1.04383 -3.12763 0.00006 0.00001 0.00011 -0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00006 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00009 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 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2.68057 2.81144 2.38334 2.82539 2.59276 1.93010 2.95482 2.95693 2.92344 2.91908 2.09612 2.09145 2.91477 2.09431 2.08973 2.08579 2.08772 2.08791 2.91923 2.09400 2.09377 2.08891 2.08873 2.08871 2.08936 2.09137 2.08991 2.89533 2.08722 2.08313 2.09061 2.08623 2.08457 2.01266 2.18401 2.07362 2.02556 1.92467 1.92233 1.85232 1.88862 1.93858 1.93766 2.02575 1.87720 1.87859 1.90877 1.90218 1.86481 2.01806 1.87459 1.87661 1.91476 1.90793 1.86572 1.91758 1.94357 1.94456 1.88490 1.88291 1.88824 1.95148 1.92773 1.90786 1.90353 1.90856 1.86247 1.93799 1.92357 1.96148 1.87722 1.88689 1.87350 1.94529 1.93927 1.93354 1.88125 1.88356 1.87830 2.15923 1.89764 2.22629 1.93900 1.89673 1.81016 1.93761 1.95454 1.92124 1.91849 1.93557 1.92829 1.88958 1.88807 1.90277 -0.05347 3.09511 -1.48578 0.65090 2.69465 -1.03609 1.04718 -3.13724 2.10220 -2.09772 0.00104 3.13046 -0.00380 -0.00791 3.14102 -1.03784 3.10184 1.09813 -3.14146 0.99822 -1.00548 1.01066 -1.13285 -3.13655 1.01070 -3.12847 -1.12598 3.11578 -1.02339 0.97910 -1.03578 1.10824 3.11073 3.12397 -1.07165 1.03827 1.03186 3.11942 -1.05384 -1.07043 1.01713 3.12705 3.02591 -1.13409 0.91006 -1.13041 0.99277 3.03693 0.90242 3.02561 -1.21342 -0.97367 -3.05199 1.14236 -3.09629 1.10857 -0.98027 1.14628 -0.93204 -3.02088 3.13521 1.03664 -1.05036 0.99814 -1.10042 3.09576 -1.03254 -3.13110 1.06508 -3.06044 -0.97154 1.14031 1.10991 -3.08438 -0.97252 -1.04536 1.04354 -3.12779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000014 0.003779 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.904252e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 4 11 23 5 6 7 8 14 15 9 16 17 18 19 20 10 21 22 24 25 26 27 28 29 13 30 31 32 33 34 1.4184 1.4877 1.2611 1.4952 1.372 1.0213 1.5637 1.5648 1.547 1.5447 1.1092 1.1067 1.5424 1.1083 1.1058 1.1037 1.1048 1.1049 1.5448 1.1081 1.108 1.1054 1.1053 1.1053 1.1056 1.1067 1.1059 1.5321 1.1045 1.1023 1.1063 1.104 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 4 4 11 3 3 3 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 4 4 4 18 18 19 5 5 5 10 10 21 6 6 6 24 24 25 8 8 8 27 27 28 1 1 2 1 1 1 13 13 30 12 12 12 32 32 33 1 3 3 3 4 4 4 4 4 4 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 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 23 23 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 2 3 3 13 30 31 30 31 31 32 33 34 33 34 34 115.3224 125.1337 118.8011 116.0646 110.2826 110.1455 106.1274 108.2124 111.071 111.0099 116.0715 107.5594 107.6323 109.3678 108.9837 106.8393 115.6229 107.4093 107.5205 109.7086 109.3196 106.8945 109.8661 111.3599 111.4185 107.9969 107.8819 108.1868 111.8119 110.4507 109.3174 109.0641 109.3491 106.7099 111.0403 110.215 112.3848 107.5539 108.1099 107.3422 111.4575 111.1132 110.7829 107.787 107.9179 107.62 123.7096 108.7186 127.5704 111.0961 108.6721 103.708 111.0163 111.9905 110.0853 109.9337 110.8994 110.4822 108.2633 108.1739 109.015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 11 11 11 11 11 11 23 23 23 4 4 23 23 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 21 21 21 22 22 22 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 2 3 13 30 31 5 6 7 5 6 7 1 2 1 2 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 -3.1098 177.292 -85.0643 37.356 154.4567 -59.346 60.0267 -179.734 120.3859 -120.2414 -0.0021 179.2969 -0.2814 -0.4416 179.9802 -59.415 177.7605 62.9637 -179.9545 57.221 -57.5758 57.9556 -64.8689 -179.6657 57.901 -179.2545 -64.523 178.5259 -58.6296 56.1019 -59.3468 63.4977 178.2292 178.9779 -61.4146 59.4767 59.1025 178.71 -60.3987 -61.3458 58.2617 179.153 173.3631 -64.9877 52.1346 -64.7658 56.8835 174.0057 51.6994 173.3486 -69.5291 -55.7842 -174.8625 65.4553 -177.4042 63.5174 -56.1647 65.6787 -53.3996 -173.0818 179.6662 59.4264 -60.152 57.2214 -63.0184 177.4032 -59.1236 -179.3634 61.0581 -175.3336 -55.6429 65.3499 63.6142 -176.6952 -55.7024 -59.8837 59.8069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:10,9,13,7,8,6,12,5,11,4,3,2,1/CRV:9.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s8;s1s2s3;s1;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295928 0.000000 2.242561 2.347089 0.000000 3.683559 2.969800 1.504062 0.000000 4.291402 3.107195 2.494357 1.551579 0.000000 4.300044 3.109385 2.495582 1.553714 2.515822 0.000000 4.646901 4.435146 2.446439 1.535855 2.549521 2.550349 0.000000 4.533930 3.900603 3.035415 2.592437 1.533077 3.921624 3.064857 0.000000 4.564637 3.914597 3.041327 2.587318 3.912930 1.524001 3.052109 5.170778 0.000000 5.632371 4.709551 4.422360 3.936236 2.527976 5.039729 4.478620 1.527506 6.430596 0.000000 1.393015 1.216345 1.382153 2.528295 3.059507 3.060557 3.770171 3.626740 3.639064 4.731214 0.000000 1.461574 2.724576 3.601440 4.938519 5.357190 5.339787 6.043196 5.612934 5.595551 6.482041 2.426979 0.000000 2.439467 3.136139 4.242192 5.446332 6.063828 5.431197 6.594383 6.628535 5.403034 7.549419 3.083102 1.514688 0.000000 5.347943 3.980192 3.447473 2.179486 1.105805 2.712032 2.827911 2.170956 4.150078 2.758428 4.065609 6.393429 6.997098 0.000000 4.062794 2.408512 2.741200 2.181528 1.113724 2.711559 3.502756 2.169199 4.153830 2.741429 2.768693 4.876615 5.523380 1.767898 0.000000 5.352034 3.973476 3.447737 2.180318 2.703483 1.106472 2.835153 4.157030 2.163831 5.091790 4.061940 6.374794 6.470547 2.428042 2.995544 0.000000 4.058394 2.402617 2.732772 2.181476 2.717199 1.114099 3.502447 4.161088 2.162959 5.092740 2.758288 4.845065 4.831569 3.018495 2.435463 1.769987 0.000000 5.650968 5.136674 3.413802 2.175695 2.806048 2.793281 1.096887 3.419670 3.378342 4.620543 4.652042 7.006343 7.500627 2.637909 3.813337 2.632316 3.807702 0.000000 4.731005 4.830527 2.714383 2.198293 3.517788 2.820551 1.096170 4.076091 2.729472 5.534017 4.041824 6.142234 6.538987 3.828989 4.354762 3.232231 3.829326 1.762404 0.000000 4.743712 4.836563 2.728424 2.198781 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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1.17429 0.81414 0.72170 0.64457 0.91636 0.86090 0.88838 0.18242 0.04912 0.15392 1.17428 0.81418 0.72145 0.63516 0.92152 0.85481 0.89038 0.17835 0.05386 0.15823 1.17419 0.81425 0.72210 0.73591 0.91055 0.93064 0.89439 0.23237 0.23710 0.19903 1.17426 0.81425 0.72267 0.60787 0.91496 0.86568 0.88599 0.18341 0.06506 0.14688 1.17420 0.81431 0.72356 0.68609 0.91927 0.89273 0.91305 0.22605 0.17790 0.21518 1.17422 0.81433 0.72578 0.67984 0.91700 0.89856 0.90361 0.22349 0.18044 0.19485 1.17444 0.81431 0.80080 0.12396 0.84059 0.79808 0.86634 0.07022 0.14242 0.09987 1.17442 0.81420 0.75223 0.58780 0.73486 0.91876 0.93207 0.06452 0.11789 0.15802 1.17420 0.81438 0.72838 0.66640 0.91839 0.88350 0.93237 0.20278 0.14593 0.22137 0.51471 0.29413 0.50714 0.25162 0.51486 0.28719 0.50744 0.24473 0.51260 0.25601 0.51465 0.25283 0.51455 0.25317 0.51741 0.28574 0.51364 0.26804 0.49304 0.18621 0.51357 0.25530 0.51402 0.26528 0.51742 0.26654 0.51568 0.26714 0.51548 0.27392 0.51412 0.26559 0.51182 0.26342 0.51588 0.26915 0.51170 0.27050 0.51126 0.26404 0.50820 0.23252 -0.4272 0.4198 -1.7513 1.8508 -73.6174 -81.6935 -83.4351 -2.2805 0.0727 0.1532 5.9646 -2.1115 -3.8531 -2.2805 0.0727 0.1532 38.3370 14.6830 9.4725 7.0698 1.4453 7.3209 -3.8709 8.5579 7.2120 -0.4415 -2368.3760 -1367.0980 -413.4022 -135.8854 -8.7444 -99.5967 68.8305 -9.2050 57.1317 -643.6687 -500.8585 -292.9594 23.4286 2.2703 -29.3490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:10,9,13,7,8,6,12,5,11,4,3,2,1/CRV:9.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s8;s1s2s3;s1;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363883 0.000000 2.267943 2.362854 0.000000 3.716019 3.009759 1.495184 0.000000 4.368670 3.179223 2.510279 1.563655 0.000000 4.378299 3.184125 2.509106 1.564764 2.534348 0.000000 4.634479 4.472924 2.431815 1.546983 2.564666 2.564644 0.000000 4.612077 3.960975 3.087764 2.637113 1.544737 3.964992 3.117138 0.000000 4.597250 3.939586 3.061768 2.629656 3.958732 1.542443 3.120246 5.253423 0.000000 5.671138 4.708725 4.453117 3.988091 2.558510 5.083414 4.576683 1.544808 6.507490 0.000000 1.418426 1.261136 1.372048 2.545442 3.118174 3.121430 3.764442 3.684979 3.659527 4.749807 0.000000 1.487711 2.771221 3.635024 4.984065 5.448741 5.430122 6.054470 5.698984 5.626080 6.511851 2.455675 0.000000 2.490293 3.347206 4.349828 5.599821 6.287331 5.656304 6.683468 6.821649 5.520673 7.703350 3.220616 1.532134 0.000000 5.424360 4.070840 3.448080 2.172986 1.109201 2.706485 2.816018 2.180135 4.175256 2.838200 4.127885 6.495619 7.241211 0.000000 4.172514 2.491198 2.752724 2.172164 1.106741 2.709777 3.502683 2.173331 4.162678 2.726877 2.847570 5.001003 5.796622 1.779451 0.000000 5.433657 4.086634 3.445517 2.171270 2.716177 1.108252 2.801465 4.178527 2.181813 5.146535 4.135196 6.486367 6.733836 2.415756 3.012198 0.000000 4.199475 2.507822 2.762193 2.170987 2.695529 1.105829 3.500813 4.163240 2.174993 5.065466 2.865265 4.999735 5.162625 2.974499 2.399350 1.778592 0.000000 5.655876 5.189121 3.403754 2.184462 2.796857 2.814735 1.103742 3.430298 3.474313 4.700121 4.662974 7.036381 7.631106 2.596163 3.795024 2.598375 3.799492 0.000000 4.701229 4.851620 2.701708 2.204221 3.535117 2.813029 1.104756 4.145109 2.772806 5.638916 4.021189 6.133737 6.577941 3.813040 4.352074 3.172233 3.822173 1.786677 0.000000 4.673229 4.843055 2.686490 2.205036 2.831525 3.536055 1.104856 2.789773 4.133808 4.270498 4.005651 6.125833 6.952955 3.218688 3.831282 3.811616 4.351460 1.785454 1.789729 0.000000 5.248193 4.873471 3.539090 2.945734 2.193221 4.339872 2.838910 1.108089 5.505373 2.175435 4.417589 6.469589 7.576148 2.504929 3.095913 4.426119 4.778865 3.004127 3.874975 2.265753 0.000000 3.801684 3.612389 2.701638 2.831119 2.178578 4.265089 3.376242 1.107983 5.383483 2.179050 3.138249 4.870490 6.110759 3.091757 2.565514 4.729117 4.398286 3.982531 4.242085 2.906593 1.778062 0.000000 2.315535 3.222101 1.021330 2.179471 3.267630 3.265704 2.488178 3.527577 3.501293 4.978737 2.038888 3.800122 4.543402 4.167864 3.675737 4.159773 3.686109 3.580176 2.506895 2.481411 3.746427 2.987876 0.000000 3.807329 3.582275 2.724273 2.874256 4.291476 2.196654 3.451918 5.432670 1.105390 6.742410 3.127988 4.786138 4.582677 4.755418 4.405848 3.107041 2.565212 4.083751 2.987808 4.297580 5.753048 5.334735 3.025165 0.000000 5.353799 4.442832 4.033292 3.570277 4.718485 2.186096 4.143150 6.123945 1.105296 7.261496 4.406519 6.194485 5.869271 4.808144 4.765254 2.545695 2.473708 4.340722 3.814215 5.190797 6.437196 6.312461 4.543942 1.783410 0.000000 5.228862 4.862079 3.525674 2.967649 4.371556 2.213433 2.875058 5.538311 1.105288 6.879205 4.398913 6.392814 6.343940 4.472623 4.811517 2.531337 3.110666 3.098948 2.259826 3.893234 5.570986 5.718360 3.724912 1.789721 1.780912 0.000000 6.157738 5.511558 5.129670 4.826489 3.526140 6.054859 5.227687 2.204186 7.418478 1.105626 5.432524 6.972432 8.280627 3.840728 3.760097 6.153321 6.086758 5.389270 6.266913 4.712024 2.516025 2.532415 5.496263 7.586611 8.233485 7.728468 0.000000 6.543372 5.350044 5.091848 4.325718 2.820240 5.226240 4.812901 2.200635 6.708903 1.106674 5.488654 7.414378 8.510983 2.650741 3.053859 5.052351 5.249813 4.680070 5.912351 4.628221 2.548787 3.107359 5.672898 7.110548 7.380759 7.026900 1.787369 0.000000 5.447210 4.241465 4.550765 4.256455 2.820613 5.179816 5.151660 2.195880 6.622385 1.105920 4.524726 6.065112 7.237670 3.228494 2.532384 5.338707 4.924218 5.367969 6.162312 4.970439 3.100897 2.534893 5.199392 6.786239 7.288684 7.155674 1.788246 1.785703 0.000000 2.117865 2.433110 3.883824 5.056319 5.218517 5.482647 6.290519 5.450859 5.930410 6.030963 2.568783 1.104505 2.186587 6.241199 4.593151 6.462239 4.891502 7.188958 6.540457 6.370555 6.349853 4.685886 4.266698 5.234800 6.443598 6.784410 6.509726 6.919683 5.430096 0.000000 2.050778 3.763567 4.297079 5.724762 6.165305 6.342903 6.640221 6.182878 6.509746 6.971213 3.288993 1.102339 2.197143 7.250615 5.804337 7.398684 6.001355 7.670835 6.695674 6.554315 6.882573 5.232541 4.248243 5.628120 7.146466 7.183004 7.277834 7.951741 6.566525 1.808683 0.000000 3.444219 4.144896 5.396207 6.629047 7.204959 6.651641 7.759865 7.693996 6.541957 8.450451 4.194333 2.174183 1.106294 8.158873 6.620707 7.706385 6.065489 8.697738 7.680765 8.007990 8.502795 6.957892 5.605727 5.622654 6.805351 7.398389 8.991951 9.277906 7.886224 2.550790 2.540015 0.000000 2.726370 4.039288 4.504455 5.805461 6.711779 5.866876 6.688430 7.240738 5.473890 8.276680 3.628341 2.184703 1.103964 7.655766 6.375055 6.966521 5.548852 7.675785 6.410826 6.951013 7.873158 6.508027 4.488750 4.430543 5.853229 6.165298 8.830818 9.085004 7.930350 3.105122 2.552985 1.791117 0.000000 2.796097 2.873967 4.152517 5.192833 5.886322 4.983426 6.386669 6.645858 4.841499 7.512361 3.025972 2.178784 1.103117 6.743549 5.324749 6.019611 4.382270 7.241160 6.299742 6.814294 7.434162 6.090294 4.542837 3.993494 5.046019 5.764066 8.213574 8.212131 7.023849 2.507167 3.107744 1.789420 1.796986 0.000000 0.9100445 0.4883685 0.3726624 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6820 LenP2D= 22417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.60D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.683534816001 -597.721734754954 -0.038199938953 -597.977428111309 -0.255693356355 -597.100333518792 0.877094592516 -597.998484085242 -0.898150566449 -598.093346050851 -0.094861965609 -598.094233420593 -0.000887369742 -598.094302798269 -0.000069377676 -598.094312901277 -0.000010103008 -598.094550745202 -0.000237843925 -598.094550617724 0.000000127478 -598.094551021659 -0.000000403935 -598.094551124775 -0.000000103116 -598.094551149658 -0.000000024883 -598.094551150472 -0.000000000814 -598.094551150522 -0.000000000050 -598.094551150528 -0.000000000006 -598.094551151 17 5.955268259818e+02 -3.174295728955e+03 1.090722353108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68072093e-01 1.65157466e-01 -6.89000237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002404657 -0.000309402 -0.018062656 -0.001125664 -0.001612898 0.064156045 -0.008715634 0.003503137 0.012755388 0.006101735 -0.001325284 0.003311756 0.003055549 -0.002649052 0.004297116 0.002638139 -0.000834737 0.008739806 -0.001656514 0.000748769 -0.001141009 0.000735649 -0.000357571 -0.003458901 0.001935615 0.004928969 -0.000315559 -0.000195206 -0.004819891 -0.000386411 -0.010588951 0.003666928 -0.062341844 0.002281910 -0.006931218 -0.006290721 0.002535162 0.007266875 0.007442886 -0.002566341 0.001829270 -0.001317826 -0.001770911 0.001476554 -0.004090651 -0.002347405 -0.000879685 -0.001155705 -0.003304429 -0.000490382 -0.004472261 -0.004013983 0.001199331 0.003227693 0.003374610 0.003657626 -0.002914250 0.000800059 -0.004273554 -0.002978423 -0.001161637 -0.001213821 0.000608146 0.000085567 0.000859252 0.000628571 0.003702774 -0.001434272 -0.001442603 0.004832106 -0.001965749 -0.002356367 0.000577507 0.004281191 0.003616399 -0.003940236 0.003357323 -0.004201807 -0.001449298 -0.006199979 -0.003039698 -0.006235972 0.002650295 0.002621897 0.004396371 -0.000258592 0.004216055 0.003203288 -0.000134552 0.000857779 0.005109445 -0.001098785 0.006045642 0.006161661 -0.002587050 0.001651980 0.001043977 0.001199181 -0.005697606 -0.001094283 -0.001248229 0.001487138 0.064156045 0.009779273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.102254082878 -598.102267133253 -0.000013050375 -598.102267060737 0.000000072517 -598.102267176395 -0.000000115658 -598.102267190108 -0.000000013713 -598.102267192152 -0.000000002044 -598.102267192281 -0.000000000129 -598.102267192283 -0.000000000002 -598.102267192 8 5.950222932560e+02 -3.152465455001e+03 1.080122062755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785510 -18.734788 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85934 0.94691 0.89552 0.98932 1.26517 1.16433 0.20320 0.46458 0.39615 1.13250 0.85921 0.96991 0.85851 1.26726 1.09961 1.02134 0.44047 0.41830 0.23198 1.15912 0.83115 0.81552 0.75541 0.97287 1.17028 0.97598 0.14512 0.46890 0.15388 1.17448 0.81398 0.73537 0.49237 0.75333 0.88710 0.87456 -0.03321 -0.02874 -0.06870 1.17430 0.81415 0.72231 0.64529 0.91181 0.85626 0.88969 0.17106 0.04263 0.15557 1.17430 0.81419 0.72235 0.63692 0.91731 0.84868 0.89141 0.15874 0.05440 0.16294 1.17422 0.81425 0.72172 0.73918 0.90895 0.92504 0.88508 0.23683 0.23167 0.18986 1.17429 0.81426 0.72237 0.61639 0.91632 0.85680 0.88261 0.18739 0.06445 0.14967 1.17424 0.81434 0.72230 0.69640 0.91217 0.88477 0.90912 0.22228 0.17750 0.21775 1.17426 0.81435 0.72440 0.69095 0.91318 0.88977 0.89598 0.22603 0.17751 0.19283 1.17453 0.81434 0.80149 0.14776 0.82798 0.78627 0.85315 0.07868 0.15493 0.09120 1.17444 0.81421 0.75015 0.59994 0.73305 0.91188 0.92792 0.05668 0.12556 0.15971 1.17424 0.81440 0.72838 0.67078 0.90474 0.88215 0.92870 0.18755 0.15125 0.22297 0.51340 0.29967 0.50956 0.25386 0.51393 0.29301 0.51043 0.24427 0.51009 0.26283 0.51122 0.26048 0.51129 0.25927 0.51647 0.28399 0.51358 0.27159 0.49192 0.18452 0.51007 0.26025 0.51041 0.27077 0.51309 0.27544 0.51145 0.27475 0.51108 0.28176 0.51047 0.27037 0.51023 0.25589 0.51667 0.26617 0.50749 0.28014 0.50905 0.26893 0.50821 0.24232 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.316901 -0.299101 -0.448229 0.399447 -0.383073 -0.381232 -0.826799 -0.384552 -0.730873 -0.699283 0.269675 -0.253538 -0.665147 0.186935 0.236588 0.193056 0.245304 0.227076 0.228296 0.229439 0.199537 0.214828 0.323556 0.229679 0.218817 0.211465 0.213802 0.207160 0.219158 0.233884 0.217163 0.212365 0.222023 0.249476 0.00000 -1.99181558e-01 1.76610876e-01 -7.50946682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5063 0.4489 -1.9087 2.0251 -72.8262 -81.5462 -84.0864 -2.4944 -0.0408 0.2529 6.6601 -2.0600 -4.6001 -2.4944 -0.0408 0.2529 43.0313 14.6716 8.4110 6.7773 -0.7117 7.3497 -3.3958 8.6995 6.5724 -0.6662 -2426.7368 -1397.2639 -423.6222 -148.6553 1.0027 -105.9559 69.5796 -0.9703 56.3042 -661.5045 -518.0949 -299.4356 21.8250 5.2894 -30.3541 0 -598.1022672 5.093E-9 2.24E-5 4.9515968,-1.5315365,-3.4200603,-1.8545124,-0.0303314,0.1880513 C01 [X(C10H21N1O2)] -0.1991816 0.1766109 -0.7509467 @ 0.000042100 0.000008771 -0.000053285 -0.000025158 0.000007037 0.000109641 -0.000068965 -0.000025125 0.000079239 0.000001442 0.000019056 -0.000000482 0.000039934 -0.000005690 0.000006953 0.000021134 -0.000019070 -0.000008224 -0.000017814 -0.000011427 -0.000001359 -0.000002231 -0.000006277 0.000006425 -0.000003547 -0.000000715 0.000005275 0.000013959 0.000011083 -0.000007080 -0.000011856 0.000008633 -0.000107228 -0.000010795 0.000008874 0.000003374 -0.000010334 0.000037769 0.000019812 -0.000011039 0.000006150 -0.000002801 0.000011313 -0.000005808 -0.000000831 -0.000007415 -0.000002550 -0.000002091 0.000012931 0.000003227 0.000004049 -0.000005119 0.000002666 0.000000747 0.000001434 0.000007017 -0.000003348 -0.000002733 -0.000012409 -0.000000974 -0.000001156 -0.000002253 -0.000000673 -0.000001510 0.000009516 0.000010005 0.000023660 0.000002467 -0.000025112 0.000001424 -0.000005587 -0.000004271 -0.000004892 0.000002718 0.000006052 -0.000006428 -0.000001125 -0.000004948 -0.000000308 -0.000005492 -0.000000497 -0.000008522 0.000004233 0.000014790 0.000007059 -0.000001004 0.000009051 0.000006916 -0.000006160 -0.000005934 0.000008726 -0.000009781 0.000001011 -0.000000157 -0.000019558 -0.000014826 0.000005255 0.000003511 -0.000021000 0.000002692 -0.000002697 -0.000011462 166.11249999999995 AuxInfo=1/0/N:10,9,13,7,8,6,12,5,11,4,3,2,1/CRV:9.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s8;s1s2s3;s1;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000270760 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:10,9,13,7,8,6,12,5,11,4,3,2,1/CRV:9.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s8;s1s2s3;s1;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25279.inp" -scrdir="/scratch/" chk=000270760-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270760 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000480 0.000089 0.117229 0.029652 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.740177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.2188293851 172 396 172 52 52 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:10,9,13,7,8,6,12,5,11,4,3,2,1/CRV:9.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s8;s1s2s3;s1;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363882 0.000000 2.267942 2.362855 0.000000 3.716019 3.009760 1.495184 0.000000 4.368670 3.179223 2.510279 1.563655 0.000000 4.378299 3.184126 2.509106 1.564765 2.534348 0.000000 4.634479 4.472925 2.431816 1.546982 2.564666 2.564644 0.000000 4.612077 3.960976 3.087764 2.637113 1.544738 3.964991 3.117138 0.000000 4.597251 3.939588 3.061769 2.629656 3.958732 1.542443 3.120246 5.253423 0.000000 5.671138 4.708725 4.453118 3.988091 2.558510 5.083413 4.576683 1.544808 6.507490 0.000000 1.418426 1.261136 1.372048 2.545441 3.118174 3.121429 3.764442 3.684980 3.659528 4.749807 0.000000 1.487711 2.771221 3.635024 4.984065 5.448741 5.430122 6.054470 5.698984 5.626081 6.511851 2.455675 0.000000 2.490292 3.347206 4.349827 5.599820 6.287331 5.656304 6.683468 6.821649 5.520673 7.703350 3.220616 1.532134 0.000000 5.424360 4.070840 3.448081 2.172986 1.109201 2.706485 2.816018 2.180135 4.175256 2.838200 4.127884 6.495619 7.241211 0.000000 4.172513 2.491198 2.752724 2.172163 1.106741 2.709776 3.502683 2.173331 4.162678 2.726876 2.847570 5.001004 5.796622 1.779450 0.000000 5.433656 4.086635 3.445517 2.171270 2.716176 1.108252 2.801464 4.178527 2.181813 5.146534 4.135196 6.486367 6.733836 2.415755 3.012197 0.000000 4.199475 2.507822 2.762194 2.170988 2.695529 1.105829 3.500813 4.163241 2.174993 5.065467 2.865265 4.999736 5.162625 2.974499 2.399350 1.778592 0.000000 5.655877 5.189122 3.403755 2.184463 2.796857 2.814736 1.103743 3.430298 3.474312 4.700121 4.662974 7.036382 7.631106 2.596163 3.795023 2.598374 3.799493 0.000000 4.701229 4.851621 2.701708 2.204221 3.535117 2.813029 1.104756 4.145109 2.772806 5.638916 4.021189 6.133738 6.577941 3.813040 4.352073 3.172233 3.822174 1.786677 0.000000 4.673229 4.843055 2.686491 2.205035 2.831525 3.536055 1.104856 2.789773 4.133807 4.270498 4.005650 6.125833 6.952954 3.218688 3.831281 3.811615 4.351460 1.785455 1.789729 0.000000 5.248193 4.873471 3.539090 2.945734 2.193221 4.339872 2.838910 1.108088 5.505373 2.175434 4.417588 6.469588 7.576147 2.504929 3.095912 4.426118 4.778865 3.004127 3.874975 2.265753 0.000000 3.801685 3.612390 2.701639 2.831118 2.178578 4.265089 3.376242 1.107983 5.383483 2.179050 3.138249 4.870490 6.110759 3.091757 2.565514 4.729117 4.398286 3.982531 4.242086 2.906593 1.778062 0.000000 2.315535 3.222101 1.021331 2.179471 3.267630 3.265704 2.488179 3.527577 3.501293 4.978738 2.038888 3.800122 4.543401 4.167865 3.675737 4.159773 3.686110 3.580177 2.506895 2.481411 3.746427 2.987877 0.000000 3.807329 3.582276 2.724273 2.874256 4.291476 2.196655 3.451918 5.432671 1.105390 6.742411 3.127989 4.786139 4.582677 4.755418 4.405849 3.107041 2.565213 4.083752 2.987808 4.297580 5.753048 5.334735 3.025165 0.000000 5.353798 4.442832 4.033292 3.570277 4.718484 2.186096 4.143150 6.123945 1.105296 7.261495 4.406519 6.194485 5.869271 4.808143 4.765254 2.545695 2.473707 4.340722 3.814215 5.190797 6.437195 6.312461 4.543942 1.783410 0.000000 5.228862 4.862080 3.525674 2.967649 4.371556 2.213434 2.875058 5.538311 1.105288 6.879205 4.398913 6.392815 6.343940 4.472624 4.811517 2.531337 3.110666 3.098949 2.259826 3.893234 5.570987 5.718361 3.724913 1.789721 1.780912 0.000000 6.157738 5.511558 5.129671 4.826489 3.526141 6.054859 5.227688 2.204186 7.418478 1.105626 5.432524 6.972432 8.280627 3.840728 3.760097 6.153321 6.086759 5.389271 6.266914 4.712025 2.516025 2.532416 5.496264 7.586611 8.233485 7.728469 0.000000 6.543371 5.350044 5.091848 4.325718 2.820240 5.226240 4.812901 2.200635 6.708903 1.106674 5.488654 7.414377 8.510982 2.650741 3.053859 5.052350 5.249813 4.680070 5.912351 4.628221 2.548787 3.107358 5.672898 7.110548 7.380759 7.026900 1.787369 0.000000 5.447209 4.241465 4.550766 4.256455 2.820614 5.179816 5.151661 2.195881 6.622385 1.105920 4.524726 6.065112 7.237670 3.228494 2.532384 5.338707 4.924219 5.367970 6.162312 4.970439 3.100897 2.534893 5.199392 6.786240 7.288684 7.155674 1.788246 1.785704 0.000000 2.117864 2.433109 3.883824 5.056318 5.218517 5.482647 6.290518 5.450859 5.930411 6.030963 2.568783 1.104505 2.186587 6.241198 4.593151 6.462239 4.891502 7.188958 6.540457 6.370555 6.349852 4.685886 4.266698 5.234800 6.443598 6.784410 6.509726 6.919683 5.430096 0.000000 2.050778 3.763566 4.297079 5.724761 6.165305 6.342902 6.640221 6.182878 6.509746 6.971213 3.288993 1.102338 2.197142 7.250615 5.804337 7.398683 6.001355 7.670835 6.695674 6.554315 6.882572 5.232540 4.248242 5.628120 7.146466 7.183005 7.277834 7.951740 6.566525 1.808682 0.000000 3.444218 4.144896 5.396207 6.629047 7.204960 6.651641 7.759865 7.693997 6.541957 8.450451 4.194334 2.174184 1.106294 8.158873 6.620707 7.706385 6.065489 8.697738 7.680765 8.007989 8.502794 6.957893 5.605727 5.622654 6.805350 7.398390 8.991952 9.277907 7.886224 2.550790 2.540015 0.000000 2.726370 4.039288 4.504455 5.805461 6.711780 5.866876 6.688430 7.240739 5.473891 8.276680 3.628342 2.184703 1.103963 7.655766 6.375055 6.966521 5.548853 7.675785 6.410826 6.951013 7.873158 6.508027 4.488749 4.430543 5.853229 6.165299 8.830819 9.085004 7.930350 3.105121 2.552985 1.791116 0.000000 2.796097 2.873966 4.152517 5.192833 5.886322 4.983426 6.386669 6.645859 4.841500 7.512361 3.025971 2.178784 1.103116 6.743549 5.324749 6.019611 4.382270 7.241160 6.299742 6.814293 7.434162 6.090293 4.542836 3.993494 5.046019 5.764066 8.213574 8.212131 7.023848 2.507166 3.107743 1.789420 1.796986 0.000000 C10H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:10,9,13,7,8,6,12,5,11,4,3,2,1/CRV:9.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s6;s8;s1s2s3;s1;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9100445 0.4883685 0.3726624 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= 7260 NPrTT= 35847 LenC2= 6820 LenP2D= 22417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.60D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.698470006037 -597.684041765194 0.014428240843 -597.940570144471 -0.256528379277 -597.034319261274 0.906250883197 -598.023096724815 -0.988777463540 -598.100443507069 -0.077346782255 -598.102015545370 -0.001572038301 -598.102203739396 -0.000188194025 -598.102217844346 -0.000014104950 -598.102252252828 -0.000034408482 -598.102251819624 0.000000433203 -598.102252574492 -0.000000754868 -598.102252618878 -0.000000044385 -598.102252649572 -0.000000030695 -598.102252651138 -0.000000001566 -598.102252651164 -0.000000000026 -598.102252651172 -0.000000000008 -598.102252651 17 5.950222978711e+02 -3.152465478826e+03 1.080122098918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283508. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.18D+02 4.47D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 4.34D+01 2.30D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 1.06D-01 3.66D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 2.84D-05 4.84D-04. 42 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 1.18D-09 2.85D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 3.40D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.218 4.025 120.851 0.762 0.887 107.151 198.759 15.931 170.812 0.793 6.667 202.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1722.800S 2018-03-16T15:35:28.000+01:00 -18.78551 -18.73480 -14.01872 -10.03236 -9.94997 -9.94598 -9.89124 -9.88555 -9.88511 -9.88509 -9.88233 -9.87796 -9.87595 -0.99128 -0.91132 -0.84694 -0.73263 -0.69141 -0.68141 -0.65449 -0.61505 -0.58607 -0.56523 -0.53160 -0.51491 -0.49856 -0.47034 -0.42606 -0.41752 -0.40889 -0.39831 -0.39045 -0.38506 -0.36868 -0.36303 -0.35024 -0.34643 -0.33779 -0.33503 -0.33002 -0.32621 -0.31921 -0.31336 -0.29681 -0.29034 -0.28589 -0.27747 -0.27583 -0.27054 -0.23626 -0.21547 -0.20964 0.00183 0.05543 0.07157 0.08555 0.09437 0.10133 0.10628 0.10939 0.12011 0.12481 0.12891 0.13280 0.14202 0.14695 0.14956 0.16056 0.16430 0.16764 0.17079 0.17703 0.18114 0.18521 0.19458 0.19763 0.19881 0.20449 0.20789 0.21243 0.21750 0.23608 0.24793 0.24935 0.25968 0.26070 0.27063 0.27374 0.28183 0.28742 0.29181 0.29800 0.30628 0.31740 0.31958 0.33227 0.33878 0.35445 0.37666 0.38032 0.38856 0.40485 0.40790 0.42492 0.43784 0.44751 0.45852 0.47635 0.49303 0.50233 0.51153 0.54075 0.55374 0.56358 0.57478 0.62274 0.63350 0.67340 0.69699 0.77217 0.79547 0.79985 0.81927 0.84703 0.85730 0.86477 0.88743 0.90107 0.91566 0.94339 0.96271 1.00624 1.01909 1.02962 1.03707 1.04630 1.07420 1.07932 1.08475 1.09261 1.09681 1.11158 1.12279 1.12758 1.14413 1.15602 1.16250 1.20299 1.20658 1.22624 1.24701 1.26323 1.32452 1.33222 1.34484 1.46634 1.51649 1.70018 1.73733 22.37718 22.48942 22.50472 22.58777 22.61732 22.62163 22.65416 22.65918 22.67567 22.69201 31.52857 41.52830 41.56420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.316815 -0.298996 -0.448081 0.398931 -0.382398 -0.381146 -0.826838 -0.384698 -0.730828 -0.699282 0.269350 -0.253564 -0.665028 0.186815 0.236505 0.193054 0.245340 0.227107 0.228322 0.229459 0.199528 0.214854 0.323550 0.229657 0.218806 0.211453 0.213796 0.207155 0.219149 0.233893 0.217166 0.212329 0.221994 0.249458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.316815 -0.298996 -0.124531 0.398931 0.040923 0.057248 -0.141950 0.029685 -0.070912 -0.059182 0.269350 0.197496 0.018753 0.00000 1.67560559e-01 2.89188745e-01 7.23564339e-01 1.40217763e+02 4.02544311e+00 1.20851076e+02 7.61639160e-01 8.86624006e-01 1.07151105e+02 -19.1180 -9.2817 0.0007 0.0008 0.0009 8.2072 36.1772 40.5443 48.9629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9018 40.3694 48.4811 71.6396 80.4553 91.1075 124.7879 140.6181 144.5810 197.6472 212.6493 225.8638 247.6714 278.0442 289.9091 306.2496 316.2486 337.0337 351.1614 404.0480 411.6740 498.1432 545.0137 577.6540 652.5913 704.6021 742.2276 755.4865 780.4101 801.2204 834.6819 866.6091 876.1299 899.2740 932.3874 971.0041 999.1354 1010.9449 1049.7886 1052.5733 1054.3052 1087.7837 1094.7011 1108.3783 1152.5106 1164.8095 1169.0589 1197.5209 1237.5058 1244.0373 1280.4451 1282.6277 1295.9706 1325.7881 1339.9227 1356.7418 1363.7984 1384.6306 1387.7500 1389.0213 1390.4101 1452.2943 1456.1205 1460.8481 1464.6921 1470.7424 1472.4726 1474.3716 1476.5202 1479.1025 1484.1030 1485.9915 1487.2607 1493.5096 1663.5726 2971.5064 2974.3160 2978.3844 2979.9803 2987.1551 2989.0810 2989.8182 3018.9325 3023.9662 3043.9492 3048.7642 3068.8183 3072.5399 3074.3714 3077.3556 3080.3704 3084.0277 3086.8978 3091.7102 3113.5149 3552.4926 3.2775 2.8020 1.7269 3.7607 4.5704 2.5704 1.9477 2.6791 2.2282 1.1645 1.2367 1.1998 1.4093 2.0923 3.1234 2.4617 2.9544 2.5517 3.4942 3.0428 3.0714 2.5958 1.1323 2.8877 4.5850 8.7559 1.1844 2.9094 1.2666 1.2015 2.1979 2.0889 1.6842 2.3905 1.7664 2.0959 1.8104 1.6555 2.4945 2.5983 2.9791 1.4969 2.1360 2.2956 1.7085 2.2007 2.3157 2.1966 3.7232 1.2862 1.1503 1.1094 1.3921 1.3205 1.4509 1.2633 1.3767 1.2469 1.2305 1.2208 1.2290 1.1211 1.0723 1.0555 1.1281 1.0631 1.2889 1.0524 1.0491 1.0791 1.0667 1.0912 1.1144 1.0869 8.4448 1.0430 1.0514 1.0523 1.0447 1.0427 1.0366 1.0545 1.0978 1.0593 1.0999 1.1007 1.1000 1.0990 1.1001 1.1000 1.0997 1.0977 1.1032 1.0990 1.1053 1.0770 0.0025 0.0027 0.0024 0.0114 0.0174 0.0126 0.0179 0.0312 0.0274 0.0268 0.0329 0.0361 0.0509 0.0953 0.1547 0.1360 0.1741 0.1708 0.2539 0.2927 0.3067 0.3795 0.1982 0.5677 1.1505 2.5612 0.3844 0.9784 0.4545 0.4545 0.9022 0.9243 0.7617 1.1390 0.9048 1.1643 1.0648 0.9968 1.6197 1.6961 1.9511 1.0436 1.5081 1.6616 1.3371 1.7592 1.8647 1.8560 3.3594 1.1728 1.1112 1.0753 1.3775 1.3675 1.5348 1.3701 1.5087 1.4085 1.3962 1.3877 1.3999 1.3931 1.3395 1.3272 1.4259 1.3549 1.6466 1.3478 1.3475 1.3909 1.3843 1.4197 1.4524 1.4285 13.7696 5.4261 5.4802 5.4999 5.4660 5.4817 5.4567 5.5536 5.8947 5.7070 6.0047 6.0281 6.1037 6.1130 6.1262 6.1374 6.1477 6.1512 6.1939 6.1892 6.3132 8.0081 0.4636 1.0160 0.1440 4.4225 3.5220 0.1080 0.8843 0.7542 1.4390 0.7215 3.0086 0.3045 0.0218 0.3560 4.7246 6.5190 8.8294 0.4513 5.4399 3.1733 1.8538 0.7878 101.7226 1.2658 11.0881 22.5922 8.6009 2.6197 17.6467 3.3959 1.6982 3.9043 2.3545 33.5202 6.3023 8.8031 7.9839 14.8779 89.3008 105.5722 56.1730 1.0373 31.9340 1.3976 68.5144 20.8739 69.5645 1.3471 153.2427 1.0549 0.9446 3.2573 7.8734 1.8588 7.7039 6.4397 9.1566 9.3306 29.0554 12.4425 34.5184 20.1100 2.0437 16.5908 57.0812 24.9466 167.1870 2.0050 3.9662 16.1035 34.1343 19.5356 42.5592 36.9971 203.7763 35.1433 14.3688 20.9063 31.1044 48.1021 28.3061 25.5433 6.3545 36.9177 2.0857 7.4170 62.7942 21.4711 67.5990 59.8922 45.2651 35.7551 3.2233 32.0451 37.8449 29.8389 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 0.00 -0.03 -0.03 0.00 0.01 -0.10 0.01 -0.01 -0.05 0.00 0.02 -0.02 -0.01 -0.06 -0.06 0.01 -0.02 -0.03 -0.01 0.17 0.04 0.01 -0.16 -0.12 0.01 0.18 0.04 0.00 -0.01 -0.04 0.01 -0.09 0.12 -0.01 0.03 0.22 -0.02 -0.04 0.02 -0.10 -0.02 -0.10 0.04 -0.07 0.02 0.04 -0.01 -0.08 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.03 -0.02 -0.01 0.01 0.21 0.12 -0.07 0.24 0.00 0.10 0.02 -0.09 0.01 -0.15 -0.19 -0.03 -0.18 -0.12 0.02 -0.22 -0.10 0.04 0.31 0.10 0.02 0.10 0.09 -0.10 0.14 -0.05 0.09 -0.14 0.09 -0.01 -0.15 0.16 -0.02 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