Gaussian 09 GINC-KIMIK2080 CBGUSER 000092467 EM64L-G09RevD.01 19-Jun-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 164.11979999999994 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:27ONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25709.inp" -scrdir="/scratch/" chk=000092467.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 000092467 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 27 4 5 8 6 7 22 6 14 15 7 16 17 18 19 20 21 9 10 11 23 12 24 13 25 13 26 1.3611 0.9727 1.4692 1.467 1.3995 1.4622 1.4619 1.0197 1.5282 1.0977 1.0961 1.5285 1.0971 1.0975 1.0973 1.0954 1.0955 1.0974 1.4094 1.4092 1.3947 1.0879 1.3948 1.0872 1.3949 1.0867 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 6 6 7 2 2 2 6 6 14 2 2 2 7 7 16 3 3 3 4 4 18 3 3 3 5 5 20 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 8 8 7 22 22 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 11 12 12 108.9018 115.6952 118.0648 119.7132 110.1122 109.2536 109.254 110.4926 109.1225 111.6446 110.1624 108.1804 107.1803 110.5267 110.6778 109.8089 108.1441 109.6188 108.0093 111.3977 109.9162 109.0455 110.1696 109.1759 107.0253 111.4447 109.0981 109.8648 109.1884 110.1491 106.9827 120.9957 121.0184 117.9859 121.0084 120.2852 118.7021 121.011 121.0685 117.9159 119.9967 119.2898 120.7134 119.9989 119.6849 120.3159 119.976 120.0249 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 22 22 22 6 6 6 22 22 22 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 6 14 15 6 14 15 7 16 17 7 16 17 9 10 9 10 4 18 19 4 18 19 5 20 21 5 20 21 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 1 12 1 12 1 11 1 11 0.003 179.9856 49.2207 -72.0472 169.6627 -159.1507 79.5814 -38.7087 -49.165 -168.9489 71.895 159.7028 39.9189 -79.2372 60.0034 -119.9633 -149.5358 30.4975 59.5683 -62.8338 -179.8685 179.5604 57.1583 -59.8764 -59.5198 179.8369 62.8523 -179.5116 59.845 -57.1395 -53.3996 68.8564 -173.8861 67.2496 -170.4944 -53.2369 -175.8924 -53.6364 63.621 53.3309 173.9213 -68.8774 174.6281 -64.7815 52.4198 -67.842 52.7484 169.9497 -179.9604 0.8015 0.0073 -179.2308 179.9578 0.7546 -0.0099 -179.2131 -0.0021 -179.8434 179.2478 -0.5935 0.0073 -179.8216 179.2349 -0.594 179.9818 -0.0007 -0.1792 179.8383 -179.9844 -0.0018 -0.1566 179.826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5290 LenP2D= 18256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00718 0.00901 0.01242 0.01424 0.01923 0.02013 0.02024 0.02085 0.02117 0.02156 0.02158 0.02160 0.02165 0.02193 0.02207 0.02915 0.04465 0.04733 0.04977 0.05539 0.05902 0.06253 0.06326 0.07377 0.08506 0.08760 0.08994 0.09052 0.09143 0.09598 0.11917 0.12640 0.15572 0.15860 0.15938 0.16017 0.16129 0.16255 0.16861 0.21612 0.21968 0.22354 0.22946 0.23471 0.24900 0.28176 0.29429 0.31177 0.33653 0.33826 0.33963 0.33982 0.34044 0.34123 0.34190 0.34271 0.34643 0.34974 0.35118 0.35213 0.35327 0.35868 0.36386 0.38132 0.41324 0.42319 0.44184 0.44496 0.45682 0.46428 0.46514 0.48672 0.51315 0.52916 RFO step: Lambda=-5.67928167D-07. 1 2 3 0.00187928 0.00000377 0.00000000 0.00000331 0.00000258 0.00000258 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 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 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 2.67134 1.86861 2.80904 2.79383 2.69313 2.79343 2.79165 1.94127 2.90819 2.10615 2.08083 2.91312 2.08663 2.10825 2.11349 2.08882 2.08878 2.11329 2.69487 2.69788 2.66219 2.06854 2.66395 2.06655 2.67457 2.07569 2.66403 2.06800 1.92684 1.96580 2.07098 2.07123 1.94228 1.97293 1.97123 1.93285 1.92314 1.91726 1.89298 1.91089 1.88594 1.92711 1.90200 1.94604 1.89234 1.90220 1.89309 1.89862 1.96709 1.90636 1.89176 1.90660 1.89271 1.91468 1.90728 1.96494 1.90224 1.88325 1.89038 2.10418 2.13140 2.04692 2.11897 2.09531 2.06845 2.11960 2.10142 2.06200 2.09760 2.08371 2.10174 2.09780 2.10880 2.07647 2.14951 2.04833 2.08535 0.00031 -3.14094 0.95945 -1.13495 3.07240 -2.79106 1.39773 -0.67811 -0.94365 -3.02032 1.17371 2.80696 0.73028 -1.35887 0.79384 -2.38877 -2.99340 0.10717 1.05577 -1.04271 3.13547 -2.98749 1.19722 -0.90778 -1.05234 -3.13688 1.04502 2.99000 0.90546 -1.19583 -0.98996 1.15452 -3.06952 1.12239 -3.01632 -0.95717 -3.10667 -0.96219 1.09696 0.97303 3.06066 -1.17337 3.05557 -1.13998 0.90917 -1.17015 0.91748 2.96664 3.10617 -0.00239 0.00366 -3.10489 -3.09125 0.07030 0.01060 -3.11103 -0.01211 -3.13607 3.09694 -0.02702 -0.01646 -3.14108 3.10561 -0.01901 -3.13494 0.00631 -0.01117 3.13008 -3.13416 0.00776 -0.00923 3.13269 -0.00008 0.00004 -0.00030 -0.00014 -0.00015 0.00004 0.00005 0.00008 0.00002 0.00004 0.00007 0.00003 0.00002 0.00008 0.00007 0.00002 0.00002 0.00005 0.00004 0.00009 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00003 0.00006 0.00001 0.00001 0.00007 -0.00004 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00007 0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00045 0.00006 -0.00046 -0.00021 -0.00050 -0.00014 -0.00014 0.00003 -0.00004 0.00014 0.00029 -0.00002 0.00027 0.00016 0.00037 0.00022 0.00027 0.00036 0.00001 0.00025 0.00005 0.00008 0.00004 0.00008 0.00012 0.00017 0.00020 0.00004 0.00037 0.00105 0.00064 0.00027 0.00013 -0.00035 -0.00012 0.00060 0.00032 -0.00019 0.00027 -0.00078 -0.00023 0.00051 -0.00004 0.00016 0.00007 -0.00029 -0.00043 0.00027 0.00024 -0.00003 -0.00011 -0.00013 -0.00025 0.00003 0.00005 0.00024 -0.00018 0.00010 -0.00027 0.00025 0.00004 -0.00027 0.00005 0.00013 -0.00018 0.00023 -0.00023 0.00001 0.00027 -0.00011 -0.00016 0.00003 -0.00032 0.00029 0.00011 0.00019 -0.00030 0.00024 0.00014 -0.00258 -0.00350 -0.00329 0.00050 -0.00043 -0.00022 0.00227 0.00190 0.00236 -0.00096 -0.00132 -0.00086 -0.00269 -0.00185 0.00087 0.00170 -0.00005 -0.00024 -0.00006 -0.00041 -0.00060 -0.00042 -0.00016 0.00000 0.00015 0.00032 0.00048 0.00063 0.00155 0.00193 0.00150 0.00248 0.00286 0.00243 0.00191 0.00229 0.00187 -0.00107 -0.00109 -0.00145 -0.00077 -0.00080 -0.00115 -0.00142 -0.00144 -0.00180 0.00003 0.00002 -0.00077 -0.00078 -0.00062 -0.00047 0.00020 0.00035 0.00075 0.00038 0.00075 0.00038 0.00038 0.00031 0.00023 0.00016 -0.00024 -0.00014 0.00014 0.00024 -0.00032 -0.00042 -0.00026 -0.00035 0.00003 0.00000 -0.00073 -0.00040 -0.00025 0.00007 0.00008 0.00012 0.00011 -0.00003 -0.00005 0.00004 -0.00018 0.00007 -0.00005 -0.00015 -0.00017 -0.00010 0.00015 0.00011 -0.00007 -0.00004 -0.00013 -0.00005 -0.00007 -0.00005 -0.00003 -0.00001 -0.00008 0.00051 0.00024 0.00023 -0.00030 0.00003 -0.00011 -0.00010 0.00005 0.00018 0.00014 -0.00009 -0.00019 0.00019 -0.00021 0.00016 -0.00005 -0.00001 -0.00010 0.00011 -0.00008 -0.00007 0.00025 -0.00035 0.00015 -0.00026 -0.00004 -0.00014 -0.00001 0.00032 0.00013 0.00020 -0.00009 -0.00012 0.00003 0.00008 -0.00010 -0.00001 -0.00001 0.00003 0.00004 0.00006 -0.00010 0.00011 0.00002 -0.00014 0.00022 -0.00015 -0.00007 0.00014 0.00002 -0.00069 -0.00084 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0.00014 -0.00048 -0.00010 -0.00023 0.00001 0.00010 -0.00019 0.00043 -0.00014 0.00046 -0.00005 -0.00038 0.00008 0.00020 -0.00027 0.00021 -0.00025 0.00004 0.00031 -0.00005 -0.00026 0.00014 -0.00030 0.00015 0.00033 0.00004 -0.00037 0.00038 0.00016 -0.00327 -0.00434 -0.00404 0.00140 0.00033 0.00063 0.00273 0.00243 0.00305 -0.00209 -0.00239 -0.00177 -0.00531 -0.00456 0.00003 0.00078 0.00042 -0.00010 0.00000 -0.00030 -0.00082 -0.00072 -0.00049 -0.00013 -0.00003 0.00029 0.00064 0.00074 0.00172 0.00221 0.00190 0.00274 0.00324 0.00293 0.00198 0.00248 0.00216 -0.00120 -0.00143 -0.00146 -0.00107 -0.00131 -0.00133 -0.00187 -0.00210 -0.00213 0.00045 -0.00006 -0.00027 -0.00078 -0.00007 -0.00026 0.00067 0.00048 -0.00025 0.00000 0.00026 0.00051 -0.00056 0.00000 -0.00038 0.00018 0.00016 0.00038 -0.00009 0.00013 0.00023 0.00002 -0.00033 -0.00054 2.67092 1.86866 2.80785 2.79322 2.69238 2.79336 2.79159 1.94142 2.90826 2.10626 2.08107 2.91314 2.08673 2.10849 2.11380 2.08889 2.08888 2.11355 2.69503 2.69823 2.66217 2.06857 2.66386 2.06658 2.67463 2.07580 2.66420 2.06803 1.92713 1.96736 2.07185 2.07171 1.94211 1.97261 1.97100 1.93336 1.92350 1.91725 1.89338 1.91002 1.88551 1.92782 1.90175 1.94637 1.89236 1.90189 1.89256 1.89899 1.96724 1.90626 1.89190 1.90612 1.89261 1.91446 1.90729 1.96505 1.90205 1.88368 1.89024 2.10464 2.13135 2.04653 2.11905 2.09552 2.06817 2.11982 2.10117 2.06203 2.09791 2.08366 2.10148 2.09794 2.10850 2.07662 2.14984 2.04837 2.08498 0.00069 -3.14078 0.95618 -1.13929 3.06835 -2.78965 1.39806 -0.67748 -0.94092 -3.01789 1.17676 2.80486 0.72789 -1.36064 0.78853 -2.39333 -2.99337 0.10795 1.05619 -1.04281 3.13548 -2.98779 1.19640 -0.90850 -1.05283 -3.13702 1.04498 2.99028 0.90610 -1.19509 -0.98824 1.15673 -3.06762 1.12513 -3.01308 -0.95424 -3.10469 -0.95972 1.09912 0.97183 3.05923 -1.17483 3.05450 -1.14129 0.90784 -1.17202 0.91538 2.96451 3.10662 -0.00245 0.00340 -3.10567 -3.09132 0.07004 0.01128 -3.11055 -0.01236 -3.13607 3.09720 -0.02650 -0.01702 -3.14108 3.10524 -0.01882 -3.13478 0.00669 -0.01126 3.13021 -3.13393 0.00778 -0.00956 3.13215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000041 0.009433 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.142912e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 27 4 5 8 6 7 22 6 14 15 7 16 17 18 19 20 21 9 10 11 23 12 24 13 25 13 26 1.4136 0.9888 1.4865 1.4784 1.4251 1.4782 1.4773 1.0273 1.5389 1.1145 1.1011 1.5416 1.1042 1.1156 1.1184 1.1054 1.1053 1.1183 1.4261 1.4277 1.4088 1.0946 1.4097 1.0936 1.4153 1.0984 1.4097 1.0943 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 4 4 5 6 6 7 2 2 2 6 6 14 2 2 2 7 7 16 3 3 3 4 4 18 3 3 3 5 5 20 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 8 8 7 22 22 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 11 12 12 110.3998 112.6323 118.6582 118.6726 111.2846 113.0406 112.9429 110.7444 110.1875 109.8509 108.4595 109.4862 108.0562 110.4154 108.9768 111.4999 108.4228 108.9878 108.4661 108.7827 112.7061 109.2263 108.3901 109.2399 108.4445 109.7033 109.2792 112.583 108.9901 107.9021 108.3106 120.5605 122.1203 117.2796 121.4079 120.0527 118.5132 121.4444 120.4024 118.1437 120.1837 119.3878 120.4207 120.1949 120.8251 118.973 123.1576 117.3607 119.4817 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 27 27 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 22 22 22 6 6 6 22 22 22 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 6 14 15 6 14 15 7 16 17 7 16 17 9 10 9 10 4 18 19 4 18 19 5 20 21 5 20 21 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 1 12 1 12 1 11 1 0.0179 -179.9626 54.9725 -65.0279 176.0355 -159.9157 80.0838 -38.8528 -54.067 -173.0519 67.2485 160.8268 41.8419 -77.8577 45.4837 -136.8667 -171.5093 6.1404 60.491 -59.743 179.6494 -171.1705 68.5955 -52.012 -60.2949 -179.7302 59.8751 171.3142 51.8789 -68.5158 -56.7205 66.1489 -175.8705 64.3081 -172.8225 -54.8419 -177.999 -55.1295 62.8511 55.7505 175.3629 -67.2292 175.0715 -65.3161 52.0919 -67.0447 52.5677 169.9757 177.9703 -0.1368 0.21 -177.8972 -177.1154 4.028 0.6075 -178.2491 -0.694 -179.6834 177.4414 -1.548 -0.9431 -179.9706 177.9385 -1.089 -179.6187 0.3613 -0.6398 179.3402 -179.5743 0.4445 -0.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:27ONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578717 0.000000 8.425710 2.854631 0.000000 6.401958 1.469233 2.470567 0.000000 6.433773 1.466974 2.471305 2.485898 0.000000 7.802071 2.462911 1.462196 1.528152 2.880226 0.000000 7.827953 2.461861 1.461909 2.879732 1.528490 2.396928 0.000000 4.179243 1.399474 4.250330 2.460060 2.479055 3.737324 3.749890 0.000000 3.658224 2.444694 5.154672 3.083361 3.724626 4.315734 4.779361 1.409424 0.000000 3.658609 2.444748 5.084537 3.554999 2.927181 4.848707 4.425886 1.409172 2.415830 0.000000 2.386552 3.721641 6.509614 4.393977 4.876153 5.693908 6.061361 2.440681 1.394681 2.789604 0.000000 2.387011 3.721744 6.454298 4.736943 4.298006 6.107873 5.786807 2.440580 2.789580 1.394782 2.415960 0.000000 1.361081 4.217637 7.065387 5.076759 5.106585 6.462347 6.485618 2.818163 2.415839 2.415825 1.394937 1.394787 0.000000 6.579105 2.102420 2.789917 1.097675 2.837867 2.167138 3.360953 2.885085 3.664548 3.642804 4.820590 4.804126 5.297544 0.000000 6.137203 2.132608 3.397548 1.096079 3.425368 2.140526 3.838989 2.647663 2.739894 3.881798 3.984922 4.841667 4.883416 1.765515 0.000000 6.184954 2.119486 3.397831 3.417734 1.097090 3.832151 2.141094 2.666402 3.850921 2.848396 4.833616 4.080192 4.926786 3.843520 4.225689 0.000000 6.623898 2.108950 2.787670 2.845973 1.097481 3.364449 2.160373 2.913522 4.284245 2.970057 5.320273 4.332658 5.339853 2.764348 3.854753 1.775550 0.000000 7.909550 2.791568 2.105970 2.166930 3.291662 1.097275 2.669259 3.960355 4.288403 5.212342 5.672397 6.399657 6.592415 3.071902 2.434969 4.037030 4.031807 0.000000 8.500660 3.401106 2.093651 2.152896 3.873337 1.095444 3.345585 4.576852 5.045143 5.672235 6.381232 6.887825 7.191363 2.447919 2.483995 4.876878 4.184184 1.762920 0.000000 8.541662 3.399808 2.094088 3.873042 2.153374 3.346097 1.095472 4.594575 5.725867 5.035095 6.944761 6.387264 7.227458 4.180506 4.882421 2.492368 2.436898 3.661653 4.169764 0.000000 7.936516 2.790935 2.105145 3.291539 2.167032 2.668617 1.097363 3.973075 4.768609 4.809748 6.052552 6.085112 6.616553 4.029492 4.048929 2.427401 3.066405 2.469462 3.660716 1.762529 0.000000 9.369380 3.792191 1.019693 3.352762 3.353365 2.039877 2.039629 5.190975 6.012502 6.064934 7.388837 7.431653 8.008481 3.706267 4.158996 4.158928 3.702139 2.373261 2.376197 2.376545 2.372160 0.000000 4.525329 2.691382 5.015525 2.973952 4.056864 3.970358 4.807626 2.171718 1.087856 3.410189 2.141463 3.877185 3.392788 3.752813 2.374276 4.296760 4.754941 3.738394 4.619217 5.841087 4.642352 5.762438 0.000000 4.517139 2.704751 4.899603 3.806565 2.659671 4.960950 4.178522 2.179213 3.414585 1.087182 3.876217 2.132427 3.386532 3.713275 4.381173 2.565437 2.368803 5.462624 5.783228 4.583380 4.741054 5.875141 4.330571 0.000000 2.641368 4.589520 7.272802 5.102146 5.817329 6.322828 6.893511 3.417977 2.146847 3.876230 1.086688 3.405486 2.162214 5.591214 4.508216 5.784039 6.328515 6.180500 6.937061 7.825417 6.780629 8.098659 2.448795 4.962902 0.000000 2.635298 4.593582 7.189248 5.625667 4.943328 6.981720 6.464889 3.420469 3.876131 2.151070 3.402762 1.086566 2.157785 5.567964 5.816356 4.640780 4.805950 7.342758 7.756335 6.933281 6.838473 8.173431 4.963751 2.441950 4.307740 0.000000 0.972686 5.964929 8.804198 6.684675 6.952041 8.050198 8.266458 4.587365 3.778860 4.327761 2.390567 3.188118 1.912173 6.945469 6.273362 6.739447 7.241193 8.062822 8.707858 9.053109 8.285855 9.715328 4.466370 5.276095 2.217383 3.579108 0.000000 2.5573005 0.3793213 0.3473954 -9.91795 -9.91768 -9.91371 -9.91317 -9.89633 -9.89364 -9.89070 -9.88999 -0.98223 -0.86653 -0.82470 -0.76447 -0.69710 -0.67592 -0.67274 -0.61133 -0.58729 -0.55973 -0.53779 -0.50118 -0.49185 -0.47985 -0.43558 -0.42768 -0.41003 -0.40508 -0.39506 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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 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 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0.51447 0.22022 0.51935 0.24476 0.52085 0.23845 0.51955 0.26408 0.51602 0.23671 0.49469 0.15585 -1.6355 1.8314 1.3540 2.8040 -72.5927 -69.7286 -80.8836 5.9182 -1.7499 1.3080 1.8089 4.6730 -6.4820 5.9182 -1.7499 1.3080 -7.4268 -1.6132 -1.2247 13.0581 50.3907 40.0156 7.2364 -0.2758 -0.2498 14.0048 -3120.5793 -521.5530 -207.2806 159.8545 -15.2602 3.6664 10.6432 2.9314 -3.9244 -577.4504 -617.2901 -120.8651 8.5537 4.0287 -4.4812 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 0 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:27ONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.700446 0.000000 8.554733 2.866139 0.000000 6.568335 1.486479 2.453251 0.000000 6.532113 1.478431 2.468672 2.467136 0.000000 7.968129 2.489682 1.478220 1.538947 2.905424 0.000000 7.942984 2.480355 1.477279 2.888235 1.541558 2.439854 0.000000 4.276004 1.425144 4.282715 2.504515 2.497732 3.793055 3.788534 0.000000 3.762581 2.476160 5.191670 3.026670 3.810310 4.336081 4.911896 1.426061 0.000000 3.712724 2.496564 5.148207 3.722713 2.898028 4.968707 4.391449 1.427654 2.436824 0.000000 2.487969 3.771336 6.563519 4.393199 4.964443 5.741722 6.188987 2.472277 1.408768 2.815340 0.000000 2.411941 3.786024 6.530926 4.903623 4.303686 6.235987 5.783149 2.474923 2.817440 1.409701 2.440167 0.000000 1.413613 4.288025 7.143944 5.179711 5.168265 6.566268 6.560900 2.863559 2.447995 2.444107 1.415321 1.409745 0.000000 6.792103 2.143652 2.720272 1.114528 2.775745 2.167191 3.318005 2.955236 3.568533 3.924775 4.801461 5.079735 5.448094 0.000000 6.284087 2.129258 3.408062 1.101130 3.414113 2.170576 3.874679 2.662805 2.616018 4.026185 3.931753 4.987976 4.956048 1.793161 0.000000 6.234876 2.113465 3.411789 3.409216 1.104199 3.871021 2.161373 2.658069 4.003058 2.641191 4.967104 3.948222 4.949753 3.792374 4.225337 0.000000 6.741331 2.153929 2.770427 2.811876 1.115637 3.377352 2.177198 2.950507 4.299514 3.081473 5.360180 4.445874 5.425797 2.659970 3.814814 1.801190 0.000000 8.025382 2.777372 2.170783 2.169148 3.325149 1.118409 2.740777 3.977846 4.339014 5.228171 5.727852 6.427952 6.644889 3.083662 2.459214 4.084659 4.063608 0.000000 8.682167 3.437870 2.117328 2.170546 3.897734 1.105358 3.393304 4.638244 5.016767 5.847314 6.392056 7.067175 7.305497 2.454807 2.516591 4.916559 4.184783 1.804137 0.000000 8.642227 3.426472 2.117165 3.878859 2.169588 3.393928 1.105337 4.632019 5.863141 4.984985 7.077107 6.366715 7.297180 4.117121 4.914369 2.517688 2.447787 3.752394 4.219449 0.000000 8.002104 2.770523 2.168365 3.315282 2.164915 2.739639 1.118306 3.975823 4.944662 4.656015 6.200940 5.969158 6.642204 4.018837 4.109384 2.419092 3.084018 2.564917 3.750809 1.802517 0.000000 9.554594 3.855150 1.027277 3.373852 3.385771 2.104542 2.102569 5.278958 6.142819 6.144281 7.529028 7.531416 8.142514 3.623561 4.230883 4.227602 3.667863 2.567395 2.409395 2.407174 2.562946 0.000000 4.640892 2.713313 5.043420 2.806584 4.175551 3.939533 5.000336 2.189825 1.094623 3.438023 2.157562 3.911285 3.428987 3.500327 2.070577 4.538204 4.749069 3.809906 4.486692 6.043899 4.950350 5.913560 0.000000 4.564595 2.752522 4.966258 4.026423 2.558925 5.105314 4.059841 2.194148 3.439106 1.093570 3.908222 2.153476 3.421063 4.102070 4.578735 2.134954 2.531759 5.465576 6.016899 4.431407 4.452094 5.922096 4.361340 0.000000 2.754834 4.644823 7.329582 5.063785 5.934304 6.354061 7.064912 3.459499 2.170208 3.913676 1.098407 3.439712 2.187226 5.502357 4.402818 5.984659 6.363010 6.253116 6.901177 8.007472 7.011868 8.259723 2.470448 5.006625 0.000000 2.606644 4.676214 7.291256 5.845360 4.945664 7.146041 6.440665 3.468189 3.911711 2.183082 3.426961 1.094340 2.163229 5.934386 6.016706 4.450444 4.964309 7.377896 7.996331 6.882684 6.663039 8.278469 5.005453 2.486469 4.338234 0.000000 0.988825 6.145147 8.993841 6.874716 7.128897 8.263818 8.479244 4.740418 3.943583 4.427619 2.545500 3.246095 1.987598 7.144888 6.437784 6.907339 7.395498 8.257495 8.912354 9.255597 8.486926 9.980446 4.647347 5.367378 2.391339 3.575520 0.000000 2.5170425 0.3725869 0.3336006 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5276 LenP2D= 18138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.51D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.170903224496 -573.242480223955 -0.071576999459 -573.384330030776 -0.141849806821 -573.387676216501 -0.003346185725 -573.391703156753 -0.004026940252 -573.392011031720 -0.000307874967 -573.392027300128 -0.000016268408 -573.392030973905 -0.000003673777 -573.392035439340 -0.000004465435 -573.392035511633 -0.000000072293 -573.392035566840 -0.000000055207 -573.392035643042 -0.000000076202 -573.392035646705 -0.000000003663 -573.392035646810 -0.000000000105 -573.392035646855 -0.000000000045 -573.392035646852 0.000000000003 -573.392035647 16 5.713040511387e+02 -2.904880363039e+03 9.758273047209e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43465754e-01 7.20545531e-01 5.32704757e-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 8 7 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 0.032612578 -0.014781930 -0.006241567 -0.008762883 0.008672440 0.016170000 -0.001941632 -0.004541330 -0.010768070 -0.005861173 -0.002255521 0.005863124 -0.000957945 0.005722218 -0.003644729 -0.002200018 0.006977816 -0.007265396 -0.002130007 -0.007950279 0.000079058 0.001715519 -0.003175784 -0.001660969 -0.002675339 0.007797058 0.001202665 0.000988171 -0.006071773 -0.000516492 -0.009408202 0.007881592 0.001460620 0.003738092 -0.010740224 -0.002311147 -0.015782416 0.000433247 0.000039453 -0.003779049 -0.001542031 -0.011568987 0.005461149 0.002120829 0.002166300 0.005626258 -0.000681854 0.002608326 -0.004478572 -0.008959904 -0.008837152 0.006608948 0.007976193 0.011718319 -0.002950048 0.004026808 -0.005514520 -0.002560952 -0.006814722 -0.000881032 0.006603768 0.002764366 0.013829729 -0.010964047 -0.000908862 -0.002481028 -0.004560519 0.002957903 0.002103754 -0.004485493 -0.003148040 -0.001354905 0.004844052 0.006407045 0.002861797 0.005058628 -0.003097469 -0.001405268 0.010241134 0.010932207 0.004348118 0.032612578 0.007352657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.404726519934 -573.404763448905 -0.000036928971 -573.404762599566 0.000000849338 -573.404764037190 -0.000001437623 -573.404764078844 -0.000000041654 -573.404764095503 -0.000000016659 -573.404764096565 -0.000000001062 -573.404764096609 -0.000000000044 -573.404764096620 -0.000000000011 -573.404764096634 -0.000000000014 -573.404764097 10 5.705340074296e+02 -2.885605976397e+03 9.666815160567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -18.779676 -14.003600 -13.982552 -9.951230 -9.932367 -9.923050 -9.922150 -9.921469 -9.921328 -9.902101 -9.897643 -9.894902 -9.894267 -0.955104 -0.862564 -0.816064 -0.757865 -0.695390 -0.670876 -0.669024 -0.610022 -0.584919 -0.550692 -0.534269 -0.500316 -0.485879 -0.475980 -0.433396 -0.424094 -0.409836 -0.404868 -0.389974 -0.384900 -0.371199 -0.365191 -0.351177 -0.343446 -0.339357 -0.319133 -0.309945 -0.303907 -0.300049 -0.286536 -0.282308 -0.219163 -0.214672 -0.172012 -0.149025 -0.031450 -0.007032 0.040526 0.058965 0.085119 0.093116 0.104628 0.106646 0.113691 0.117889 0.132546 0.141669 0.145714 0.153502 0.160294 0.164876 0.172871 0.180801 0.185302 0.188708 0.197742 0.202449 0.210966 0.220380 0.227276 0.228908 0.263792 0.281808 0.288480 0.297434 0.306605 0.316208 0.322777 0.333846 0.338481 0.345714 0.354710 0.361894 0.374139 0.375125 0.386533 0.390589 0.396705 0.404942 0.411812 0.426255 0.435925 0.442891 0.463569 0.471366 0.476916 0.484039 0.498105 0.516821 0.518660 0.564724 0.591154 0.607172 0.631290 0.639759 0.659223 0.670063 0.695703 0.711824 0.737163 0.766959 0.785374 0.836030 0.853692 0.863531 0.907454 0.912753 0.922680 0.946468 0.956494 0.966840 0.981108 1.003693 1.021431 1.042711 1.051783 1.056344 1.092827 1.114383 1.118536 1.132496 1.166127 1.190051 1.213877 1.257848 1.290054 1.345716 1.443302 1.465964 1.483444 1.568151 1.739844 22.291167 22.508983 22.545476 22.570128 22.583334 22.622031 22.642017 22.666276 22.709639 22.783410 31.489755 31.582058 41.530711 29.117205 22.047606 22.049553 15.957331 15.957017 15.957744 15.957833 15.958423 15.958224 15.955044 15.955030 15.954998 15.954696 2.580616 1.706305 1.820698 1.600888 1.455649 1.645881 1.685352 1.706989 1.443352 1.572088 1.599795 1.454467 1.177843 1.447388 1.336070 1.321677 1.124972 1.232065 1.308784 1.452451 1.197492 1.198836 1.501235 1.270165 1.333137 1.556728 1.203956 1.493759 1.660891 1.573973 1.626637 1.144090 1.688538 1.646474 1.717059 1.358508 1.700645 1.469359 1.234773 1.352339 1.399644 1.286296 1.341116 1.447622 1.248059 1.419391 1.413317 1.030888 1.533939 1.726441 1.444588 1.421568 1.422854 1.499428 1.397748 1.442589 1.147287 1.406699 1.424832 1.243701 1.638241 1.280528 1.394572 1.929068 1.497662 1.820491 1.531915 1.379258 1.696600 1.740080 1.394257 1.430996 1.711318 2.227403 1.599712 1.944973 1.798916 1.715144 2.137889 2.075873 1.894627 1.802100 2.136807 2.047215 2.161329 2.241157 2.380025 2.235226 2.055404 1.844193 2.063262 2.239050 2.301802 3.098250 2.411209 2.095740 2.072989 2.569684 2.595715 2.440543 2.172244 2.394884 2.732453 2.304189 3.033596 2.843738 3.031914 2.887705 2.908682 2.747862 2.973553 2.724722 3.022025 2.727819 2.903472 3.028553 2.752104 2.723098 2.656251 2.632535 2.655400 2.692171 2.584742 2.768896 2.756126 2.700555 2.703507 3.523278 2.943673 2.908199 4.266898 5.052013 57.409136 57.407115 57.410353 57.409457 57.407936 57.376937 57.393083 57.388956 57.397221 57.382023 80.073806 80.070048 105.845389 5.705340074296D+02 PT1142.200S 2017-06-19T23:54:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N 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 -0.416887 -0.201570 -0.266270 -0.369224 -0.363702 -0.432058 -0.446298 0.462519 -0.379607 -0.331737 -0.422320 -0.379763 0.314239 0.219247 0.214251 0.223537 0.201818 0.191767 0.215767 0.218088 0.193205 0.265308 0.235886 0.240700 0.216370 0.247273 0.349462 0.00000 -9.92305 -9.92215 -9.92147 -9.92133 -9.90210 -9.89764 -9.89490 -9.89427 -0.95510 -0.86256 -0.81606 -0.75787 -0.69539 -0.67088 -0.66902 -0.61002 -0.58492 -0.55069 -0.53427 -0.50032 -0.48588 -0.47598 -0.43340 -0.42409 -0.40984 -0.40487 -0.38997 -0.38490 -0.37120 -0.36519 -0.35118 -0.34345 -0.33936 -0.31913 -0.30994 -0.30391 -0.30005 -0.28654 -0.28231 -0.21916 -0.21467 -0.17201 -0.14903 -0.03145 -0.00703 0.04053 0.05897 0.08512 0.09312 0.10463 0.10665 0.11369 0.11789 0.13255 0.14167 0.14571 0.15350 0.16029 0.16488 0.17287 0.18080 0.18530 0.18871 0.19774 0.20245 0.21097 0.22038 0.22728 0.22891 0.26379 0.28181 0.28848 0.29743 0.30660 0.31621 0.32278 0.33385 0.33848 0.34571 0.35471 0.36189 0.37414 0.37512 0.38653 0.39059 0.39671 0.40494 0.41181 0.42626 0.43593 0.44289 0.46357 0.47137 0.47692 0.48404 0.49810 0.51682 0.51866 0.56472 0.59115 0.60717 0.63129 0.63976 0.65922 0.67006 0.69570 0.71182 0.73716 0.76696 0.78537 0.83603 0.85369 0.86353 0.90745 0.91275 0.92268 0.94647 0.95649 0.96684 0.98111 1.00369 1.02143 1.04271 1.05178 1.05634 1.09283 1.11438 1.11854 1.13250 1.16613 1.19005 1.21388 1.25785 1.29005 1.34572 1.44330 1.46596 1.48344 1.56815 1.73984 22.29117 22.50898 22.54548 22.57013 22.58333 22.62203 22.64202 22.66628 22.70964 22.78341 31.48976 31.58206 41.53071 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 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 -18.77968 -14.00360 -13.98255 -9.95123 -9.93237 -9.92305 -9.92215 -9.92147 -9.92133 -9.90210 -9.89764 -9.89490 -9.89427 -0.95510 -0.86256 -0.81606 -0.75787 -0.69539 -0.67088 -0.66902 -0.61002 -0.58492 -0.55069 -0.53427 -0.50032 -0.48588 -0.47598 -0.43340 -0.42409 -0.40984 -0.40487 -0.38997 -0.38490 -0.37120 -0.36519 -0.35118 -0.34345 -0.33936 -0.31913 -0.30994 -0.30391 -0.30005 -0.28654 -0.28231 -0.21916 -0.21467 -0.17201 -0.14903 -0.03145 -0.00703 0.04053 0.05897 0.08512 0.09312 0.10463 0.10665 0.11369 0.11789 0.13255 0.14167 0.14571 0.15350 0.16029 0.16488 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2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13231 0.85945 0.94802 0.90025 1.01035 1.12287 1.31888 0.28223 0.33491 0.53299 1.15919 0.83105 0.81271 0.75695 0.92644 0.94436 1.19374 0.09142 0.08043 0.39159 1.15935 0.83106 0.83323 0.74924 0.93053 0.91665 1.19814 0.13917 0.08777 0.45085 1.17432 0.81417 0.73446 0.61790 0.87431 0.86045 0.89862 0.06249 0.13216 0.17568 1.17431 0.81421 0.73306 0.62087 0.87554 0.82270 0.94091 0.06232 0.11267 0.19684 1.17433 0.81424 0.73199 0.62380 0.86905 0.83022 0.93119 0.11355 0.10563 0.21477 1.17433 0.81421 0.72981 0.64306 0.86844 0.87021 0.89208 0.11378 0.13262 0.18950 1.17439 0.81411 0.76315 0.31723 0.82894 0.93390 0.81006 -0.10674 -0.18718 0.18425 1.17434 0.81412 0.74838 0.52568 0.91178 0.91907 0.79435 0.08838 0.12509 0.25287 1.17434 0.81412 0.74687 0.54033 0.91638 0.91854 0.79320 0.02574 0.14878 0.27316 1.17433 0.81415 0.74400 0.53535 0.91783 0.90528 0.80832 0.10643 0.10405 0.27779 1.17434 0.81410 0.74785 0.55065 0.92109 0.91799 0.78849 0.08615 0.11880 0.24787 1.17444 0.81409 0.77166 0.31707 0.74867 0.95318 0.83329 -0.01059 -0.07465 0.19635 0.51044 0.27294 0.51776 0.27996 0.51527 0.27019 0.51046 0.28225 0.51065 0.29970 0.51525 0.27474 0.51536 0.27254 0.51078 0.29884 0.50642 0.22358 0.51715 0.26244 0.51846 0.24244 0.51415 0.27302 0.51216 0.24388 0.48680 0.16550 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 O N 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 -0.442236 -0.187880 -0.295999 -0.344565 -0.353415 -0.408790 -0.428039 0.467904 -0.354061 -0.351431 -0.387522 -0.367335 0.276498 0.216617 0.202280 0.214536 0.207290 0.189653 0.210010 0.212103 0.190374 0.269996 0.220409 0.239102 0.212835 0.243958 0.347707 0.00000 -8.82469891e-01 6.74924826e-01 2.80831731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2430 1.7155 0.7138 2.9126 -70.3961 -68.6460 -83.0395 7.7133 -1.9660 0.3613 3.6311 5.3812 -9.0123 7.7133 -1.9660 0.3613 -15.1596 -2.6223 -5.2293 11.9659 49.6621 23.6827 4.9027 -0.6035 -1.5627 8.8522 -3103.2432 -564.4051 -159.7143 222.5788 -30.6014 10.3882 14.8865 -4.9752 5.7802 -593.4732 -644.6318 -131.9465 4.1346 3.9766 -0.5484 0 -573.4047641 3.395E-9 9.125E-5 2.6996294,4.0007893,-6.7004187,5.7346424,-1.4616886,0.2685984 C01 [X(C10H14N2O1)] -0.8824699 0.6749248 0.2808317 @ -0.000106551 -0.000074484 -0.000019040 -0.000072792 0.000050074 -0.000349587 0.000052226 -0.000020252 -0.000157538 0.000140347 -0.000312963 0.000214607 0.000080204 0.000271847 0.000124654 0.000006729 0.000041347 0.000047759 0.000006642 -0.000070708 0.000062709 -0.000268895 0.000011006 0.000107573 0.000074130 0.000017621 -0.000011288 0.000152968 -0.000075865 -0.000024594 -0.000113508 -0.000024066 -0.000034532 -0.000067807 -0.000036466 0.000025565 0.000167651 0.000100146 0.000023012 0.000020803 0.000043359 -0.000055736 0.000020457 0.000072145 0.000013241 0.000033704 -0.000019004 -0.000013112 -0.000034047 -0.000076636 -0.000053887 0.000001441 0.000039864 0.000059037 -0.000002141 -0.000010745 -0.000047901 -0.000021929 -0.000009604 -0.000023271 -0.000017693 0.000009131 0.000052017 -0.000066115 0.000022143 0.000055188 -0.000013036 0.000013598 -0.000003039 -0.000029281 0.000006751 -0.000002969 0.000035627 0.000009534 0.000006672 -0.000001038 -0.000012127 -0.000005597 0.000021902 0.000034351 0.000010058 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:27ONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000092467 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:27ONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2397.inp" -scrdir="/scratch/" chk=000092467-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 000092467 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000357 0.000091 0.018934 0.006436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.441638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.9857012041 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:27ONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.700445 0.000000 8.554733 2.866140 0.000000 6.568334 1.486478 2.453250 0.000000 6.532113 1.478431 2.468672 2.467136 0.000000 7.968129 2.489682 1.478220 1.538947 2.905424 0.000000 7.942984 2.480355 1.477279 2.888235 1.541559 2.439854 0.000000 4.276004 1.425143 4.282715 2.504515 2.497732 3.793055 3.788534 0.000000 3.762581 2.476160 5.191670 3.026670 3.810310 4.336081 4.911896 1.426062 0.000000 3.712724 2.496563 5.148207 3.722712 2.898027 4.968707 4.391449 1.427654 2.436824 0.000000 2.487970 3.771336 6.563519 4.393198 4.964443 5.741721 6.188987 2.472277 1.408768 2.815340 0.000000 2.411941 3.786023 6.530925 4.903622 4.303686 6.235987 5.783149 2.474924 2.817440 1.409701 2.440168 0.000000 1.413614 4.288024 7.143943 5.179710 5.168265 6.566267 6.560900 2.863558 2.447995 2.444107 1.415321 1.409746 0.000000 6.792103 2.143651 2.720272 1.114529 2.775745 2.167191 3.318005 2.955236 3.568534 3.924775 4.801461 5.079735 5.448093 0.000000 6.284087 2.129257 3.408062 1.101130 3.414113 2.170576 3.874679 2.662805 2.616018 4.026184 3.931752 4.987975 4.956047 1.793161 0.000000 6.234877 2.113465 3.411789 3.409216 1.104199 3.871020 2.161373 2.658069 4.003059 2.641192 4.967105 3.948222 4.949753 3.792374 4.225337 0.000000 6.741332 2.153929 2.770427 2.811875 1.115636 3.377351 2.177197 2.950507 4.299514 3.081473 5.360180 4.445874 5.425797 2.659970 3.814814 1.801190 0.000000 8.025382 2.777372 2.170782 2.169148 3.325149 1.118409 2.740776 3.977846 4.339014 5.228171 5.727852 6.427952 6.644888 3.083662 2.459215 4.084658 4.063607 0.000000 8.682167 3.437869 2.117328 2.170546 3.897734 1.105357 3.393304 4.638244 5.016766 5.847313 6.392055 7.067174 7.305496 2.454807 2.516591 4.916558 4.184783 1.804137 0.000000 8.642227 3.426473 2.117166 3.878860 2.169589 3.393929 1.105337 4.632020 5.863142 4.984985 7.077108 6.366715 7.297181 4.117122 4.914369 2.517688 2.447787 3.752395 4.219450 0.000000 8.002104 2.770525 2.168365 3.315282 2.164915 2.739640 1.118306 3.975823 4.944663 4.656015 6.200940 5.969158 6.642204 4.018838 4.109385 2.419092 3.084018 2.564917 3.750809 1.802517 0.000000 9.554594 3.855151 1.027277 3.373852 3.385771 2.104542 2.102569 5.278958 6.142820 6.144281 7.529028 7.531416 8.142514 3.623561 4.230883 4.227602 3.667862 2.567395 2.409395 2.407175 2.562946 0.000000 4.640892 2.713313 5.043420 2.806583 4.175550 3.939533 5.000335 2.189825 1.094623 3.438022 2.157562 3.911284 3.428986 3.500327 2.070577 4.538204 4.749069 3.809906 4.486691 6.043900 4.950351 5.913560 0.000000 4.564595 2.752522 4.966258 4.026422 2.558925 5.105315 4.059841 2.194148 3.439106 1.093570 3.908222 2.153475 3.421063 4.102070 4.578734 2.134955 2.531759 5.465576 6.016899 4.431408 4.452095 5.922097 4.361339 0.000000 2.754834 4.644822 7.329582 5.063784 5.934304 6.354060 7.064912 3.459499 2.170207 3.913676 1.098407 3.439712 2.187226 5.502357 4.402818 5.984659 6.363010 6.253116 6.901176 8.007473 7.011868 8.259723 2.470447 5.006625 0.000000 2.606643 4.676214 7.291256 5.845359 4.945664 7.146041 6.440665 3.468189 3.911711 2.183083 3.426961 1.094340 2.163229 5.934386 6.016706 4.450444 4.964309 7.377896 7.996331 6.882684 6.663040 8.278469 5.005452 2.486469 4.338235 0.000000 0.988825 6.145146 8.993841 6.874715 7.128896 8.263818 8.479244 4.740418 3.943583 4.427618 2.545501 3.246095 1.987598 7.144888 6.437784 6.907339 7.395498 8.257495 8.912354 9.255598 8.486926 9.980446 4.647346 5.367377 2.391339 3.575520 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:9,10,11,12,6,7,4,5,8,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:27ONNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s8;s9;s10;s1s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5170426 0.3725869 0.3336006 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= 5671 NPrTT= 28756 LenC2= 5276 LenP2D= 18138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.51D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.198906896593 -573.261640355149 -0.062733458555 -573.395817324521 -0.134176969373 -573.399512824791 -0.003695500270 -573.404177546155 -0.004664721363 -573.404652984732 -0.000475438577 -573.404672494346 -0.000019509614 -573.404678360973 -0.000005866626 -573.404759802471 -0.000081441498 -573.404759783025 0.000000019446 -573.404759970618 -0.000000187592 -573.404760029503 -0.000000058885 -573.404760038314 -0.000000008812 -573.404760038541 -0.000000000226 -573.404760038603 -0.000000000062 -573.404760038610 -0.000000000007 -573.404760039 16 5.705340324002e+02 -2.885606012773e+03 9.666815191298e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.48D+02 1.42D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.16D+02 2.02D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 4.21D-01 6.26D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 2.05D-04 1.34D-03. 45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 2.19D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.46D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 5.72D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.823 -1.868 121.989 1.485 -5.479 72.717 314.796 0.637 237.478 3.335 -20.535 119.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1145.200S 2017-06-19T23:59:05.000+02:00 -18.77968 -14.00360 -13.98254 -9.95123 -9.93237 -9.92305 -9.92215 -9.92147 -9.92132 -9.90210 -9.89765 -9.89490 -9.89427 -0.95510 -0.86256 -0.81606 -0.75787 -0.69539 -0.67088 -0.66902 -0.61002 -0.58492 -0.55069 -0.53427 -0.50032 -0.48588 -0.47598 -0.43339 -0.42410 -0.40984 -0.40487 -0.38998 -0.38490 -0.37120 -0.36519 -0.35118 -0.34345 -0.33936 -0.31913 -0.30994 -0.30391 -0.30005 -0.28654 -0.28231 -0.21916 -0.21467 -0.17201 -0.14903 -0.03145 -0.00703 0.04052 0.05897 0.08512 0.09311 0.10463 0.10664 0.11369 0.11789 0.13255 0.14167 0.14571 0.15350 0.16029 0.16488 0.17287 0.18080 0.18530 0.18871 0.19774 0.20245 0.21097 0.22038 0.22728 0.22890 0.26379 0.28181 0.28848 0.29742 0.30660 0.31621 0.32278 0.33384 0.33848 0.34572 0.35471 0.36190 0.37414 0.37512 0.38653 0.39059 0.39670 0.40494 0.41180 0.42625 0.43592 0.44289 0.46357 0.47137 0.47691 0.48403 0.49811 0.51682 0.51866 0.56473 0.59115 0.60718 0.63129 0.63975 0.65922 0.67006 0.69570 0.71182 0.73716 0.76695 0.78538 0.83603 0.85369 0.86353 0.90745 0.91276 0.92268 0.94647 0.95649 0.96684 0.98111 1.00370 1.02143 1.04270 1.05177 1.05634 1.09282 1.11438 1.11853 1.13249 1.16613 1.19006 1.21388 1.25785 1.29006 1.34571 1.44331 1.46596 1.48344 1.56815 1.73984 22.29117 22.50898 22.54548 22.57013 22.58333 22.62203 22.64201 22.66628 22.70964 22.78341 31.48976 31.58206 41.53071 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 O N 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 -0.442233 -0.187915 -0.295964 -0.344567 -0.353362 -0.408790 -0.428114 0.467934 -0.354090 -0.351416 -0.387524 -0.367345 0.276495 0.216620 0.202288 0.214532 0.207290 0.189644 0.210010 0.212115 0.190379 0.269991 0.220414 0.239104 0.212837 0.243960 0.347707 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 N N C C C C C C C C C C -0.094525 -0.187915 -0.025973 0.074342 0.068460 -0.009135 -0.025620 0.467934 -0.133676 -0.112313 -0.174688 -0.123386 0.276495 0.00000 8.83556092e-01 6.62935475e-01 -3.04812704e-01 1.86823341e+02 -1.86846173e+00 1.21988583e+02 1.48486784e+00 -5.47872073e+00 7.27168497e+01 -14.2237 -11.9889 -0.0003 0.0001 0.0006 5.7326 51.4001 59.2143 105.6346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3575 59.1516 105.6324 181.0329 237.4853 257.0017 276.2869 305.4317 341.4618 369.1585 387.6102 411.7949 444.1495 453.4213 473.1438 518.2659 556.2067 635.6001 678.7784 686.5320 708.5179 784.5988 801.3834 812.1008 845.6473 864.2807 905.0167 927.6957 932.2162 937.7883 993.3220 1043.7381 1051.7965 1069.9419 1097.0148 1107.1423 1141.8952 1146.6814 1167.6216 1184.4694 1201.4529 1230.4152 1242.8569 1244.0310 1286.3036 1315.7131 1327.1677 1338.4263 1350.8886 1370.2322 1385.8704 1389.8421 1431.9740 1445.6229 1455.3637 1456.3526 1462.6535 1469.5511 1507.8289 1588.7559 1635.0306 2871.2205 2876.3974 2903.8772 2917.5028 3040.2069 3043.3598 3050.7418 3085.1441 3109.2636 3150.0122 3150.4016 3171.7677 3463.6247 3587.4136 4.4906 3.1432 4.4082 4.6815 2.4405 2.2659 4.8681 1.1217 3.7406 3.9248 2.2435 2.9769 3.4240 2.9478 2.4617 2.3546 2.5509 6.8781 2.7777 1.8893 3.6462 1.4744 4.3459 1.6314 1.5322 3.2077 1.4032 1.9352 1.9735 1.9242 2.7690 2.3693 1.7516 1.8042 2.2141 1.5449 2.0001 1.4681 3.4848 1.1207 1.1021 1.4939 1.6574 1.9932 1.2887 1.3457 1.2706 1.3202 1.9958 1.6156 2.6400 1.6384 3.4334 1.3535 1.0877 1.0785 1.1044 1.1095 2.7045 6.2754 6.5105 1.0712 1.0694 1.0685 1.0704 1.0897 1.0916 1.0905 1.0899 1.0888 1.0891 1.0918 1.0962 1.0754 1.0660 0.0070 0.0065 0.0290 0.0904 0.0811 0.0882 0.2189 0.0617 0.2570 0.3151 0.1986 0.2974 0.3980 0.3571 0.3247 0.3726 0.4650 1.6371 0.7540 0.5247 1.0784 0.5347 1.6444 0.6339 0.6456 1.4118 0.6771 0.9813 1.0105 0.9970 1.6097 1.5207 1.1417 1.2169 1.5699 1.1157 1.5366 1.1374 2.7992 0.9264 0.9373 1.3325 1.5085 1.8175 1.2563 1.3725 1.3186 1.3934 2.1458 1.7872 2.9874 1.8647 4.1481 1.6666 1.3574 1.3477 1.3921 1.4117 3.6228 9.3327 10.2546 5.2028 5.2132 5.3088 5.3679 5.9341 5.9569 5.9798 6.1118 6.2018 6.3670 6.3847 6.4977 7.6010 8.0831 0.4561 2.0457 0.1969 1.1866 15.4242 4.7487 0.9074 142.2097 1.6850 6.4891 2.4246 1.7437 16.6661 4.9361 53.1207 23.7152 37.5941 1.1653 76.1938 32.0868 1.4655 19.0439 35.0710 67.0077 2.0081 2.5635 0.7589 10.2332 23.0066 15.7421 3.6196 18.0199 1.5560 3.6609 17.3492 43.3105 72.5378 164.9668 17.8290 0.3309 7.7527 156.5452 31.7477 5.3668 6.0987 13.7748 35.1318 5.0578 7.7887 13.9723 39.8224 15.5621 11.8822 2.8414 7.4594 0.8643 60.9723 2.8592 282.3831 1.4920 4.5825 69.3830 107.2318 71.7762 116.3697 51.0819 58.7007 27.6248 22.9884 24.7517 12.8542 20.7781 7.5480 1.5405 36.3806 8 7 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 0.01 0.01 0.22 0.00 0.03 -0.20 -0.03 -0.04 0.21 -0.06 -0.01 -0.05 -0.02 0.01 -0.16 0.03 -0.02 0.16 0.06 0.02 0.04 0.00 0.00 -0.16 -0.02 -0.02 -0.19 0.02 0.01 -0.05 -0.02 -0.01 -0.07 0.02 0.01 0.07 0.00 0.00 0.07 -0.23 -0.04 -0.05 -0.02 0.01 -0.11 0.04 0.05 -0.26 -0.16 -0.04 -0.17 0.20 0.03 0.17 -0.04 -0.05 0.28 0.02 0.00 0.06 0.21 0.09 0.05 0.01 -0.05 0.36 -0.03 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