Gaussian 09 GINC-KIMIK2064 CBGUSER 000197831 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.11509999999998 0 1 AuxInfo=1/0/N:10,9,7,8,12,13,11,5,6,1,4,2,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s1s2s3;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21480.inp" -scrdir="/scratch/" chk=000197831.chk nprocshared=4 mem=3GB #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 000197831 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 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 8 11 20 11 12 11 13 12 13 12 24 25 13 26 27 8 9 14 15 16 17 10 18 19 21 22 23 1.4865 1.3727 1.0169 1.3895 1.3854 1.3937 1.3824 1.3859 1.3881 1.3815 1.0076 1.0081 1.3815 1.0079 1.0081 1.5329 1.5353 1.1082 1.1084 1.1158 1.1164 1.5263 1.1084 1.1084 1.0962 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 11 12 12 12 24 13 13 26 8 8 8 9 9 14 1 1 1 7 7 16 7 7 7 10 10 18 9 9 9 21 21 22 1 1 2 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 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 13 13 13 11 20 20 12 13 13 24 25 25 26 27 27 9 14 15 14 15 15 7 16 17 16 17 17 10 18 19 18 19 19 21 22 23 22 23 23 2 3 3 4 5 5 4 6 6 121.5494 119.3993 119.0238 114.9021 115.0469 114.6824 119.4072 119.313 118.1568 119.3472 119.3134 118.1459 110.5559 110.5029 110.3883 109.6558 109.6966 105.9377 109.9771 109.1697 109.1475 111.2318 111.1425 106.0722 111.5185 109.9363 109.9273 109.7051 109.7038 105.8947 111.7516 111.1013 111.7482 107.2979 107.3963 107.3011 119.1698 116.1485 124.6793 125.3923 117.3177 117.2754 125.2274 117.5236 117.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 20 20 20 8 8 20 20 12 12 11 11 13 13 11 11 13 13 12 12 24 24 25 25 26 26 27 27 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 13 13 12 12 13 13 12 12 12 12 13 13 13 13 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 7 16 17 7 16 17 2 3 2 3 1 3 4 5 1 2 4 6 2 5 3 6 2 4 2 4 3 4 3 4 1 16 17 1 16 17 1 16 17 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 23 175.152 -62.55 52.9792 -6.7768 115.5213 -128.9495 -1.1247 179.4177 -179.203 1.3394 -179.9386 -0.5307 1.7966 -176.7707 -179.9846 0.5914 -1.9203 176.6541 -2.9262 175.6416 2.9906 -175.5875 -11.1919 170.1222 -170.8591 10.455 11.1972 -170.1125 170.6422 -10.6676 -179.9061 59.0252 -58.9242 58.5088 -62.5598 179.4908 -58.3463 -179.415 62.6356 -179.966 -58.058 58.1339 -57.8822 64.0258 -179.7824 58.0666 179.9747 -63.8335 60.2401 -179.9509 -60.1401 -61.8015 58.0075 177.8184 -177.7307 -57.9217 61.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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= 5059 LenP2D= 16809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.11D-03 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 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00330 0.00419 0.00510 0.00909 0.01064 0.01822 0.01882 0.01902 0.01923 0.01931 0.01937 0.01941 0.02052 0.03509 0.03541 0.04130 0.04289 0.04786 0.04820 0.04969 0.05384 0.05510 0.05549 0.08193 0.08363 0.08612 0.12126 0.12221 0.12461 0.12935 0.15991 0.15999 0.16000 0.16000 0.16006 0.16010 0.16080 0.21321 0.21914 0.21955 0.22233 0.24968 0.24996 0.25001 0.25019 0.25155 0.26807 0.28986 0.29372 0.30132 0.31951 0.32111 0.32532 0.32767 0.32770 0.32801 0.32965 0.34103 0.34105 0.34490 0.43796 0.44533 0.44728 0.46292 0.46311 0.46355 0.46970 0.47621 0.47951 0.48027 0.48800 0.49187 0.50355 0.56255 RFO step: Lambda=-4.31231384D-07. 1 2 3 0.00264367 0.00000439 0.00000000 0.00001662 0.00001648 0.00001648 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.77768 2.58879 1.92880 2.59583 2.59608 2.60617 2.58695 2.59194 2.59988 2.59636 1.92012 1.92018 2.59705 1.91998 1.92007 2.91183 2.91976 2.09799 2.09663 2.09519 2.09210 2.91687 2.09526 2.09522 2.09061 2.08857 2.09052 2.16285 2.09766 2.02235 1.98883 1.99206 1.98641 2.07747 2.07803 2.12769 2.07907 2.07694 2.12717 1.95869 1.91212 1.91074 1.90572 1.90872 1.86550 1.92902 1.91742 1.90826 1.92444 1.92787 1.85545 1.96767 1.90624 1.90586 1.91241 1.91220 1.85610 1.93833 1.94352 1.93816 1.88095 1.87909 1.88106 2.05907 2.02980 2.19431 2.20409 2.03835 2.04075 2.20068 2.04587 2.03664 3.07368 -1.08200 0.94793 -0.09626 2.03124 -2.22201 -0.01236 3.13217 -3.12672 0.01781 -3.13659 0.00176 -0.00183 3.13907 3.13813 -0.00028 -0.00145 -3.14111 0.00040 -3.14050 0.00140 3.14107 -0.00033 3.14064 -3.14101 -0.00004 0.00121 -3.13863 3.13924 -0.00060 3.13487 1.01150 -1.03416 1.01493 -1.10843 3.12908 -1.02552 3.13429 1.08863 -3.13996 -1.00963 1.01343 -1.01636 1.11397 3.13703 1.01928 -3.13357 -1.11051 1.04673 -3.14009 -1.04371 -1.08012 1.01624 3.11263 -3.11024 -1.01388 1.08251 0.00003 -0.00005 0.00001 -0.00008 -0.00005 -0.00003 -0.00005 -0.00006 -0.00005 -0.00010 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00006 0.00006 -0.00007 -0.00010 0.00004 -0.00003 0.00004 0.00010 -0.00005 0.00004 -0.00006 0.00002 -0.00004 -0.00003 0.00007 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00007 0.00006 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00000 0.00004 0.00004 -0.00001 0.00004 0.00006 0.00003 0.00006 -0.00007 -0.00006 0.00005 -0.00007 -0.00006 0.00020 0.00000 -0.00004 -0.00005 0.00011 0.00011 0.00005 -0.00003 -0.00004 -0.00013 -0.00010 -0.00013 -0.00008 0.00010 -0.00003 -0.00001 0.00002 0.00004 -0.00001 0.00003 0.00020 0.00005 -0.00002 0.00020 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00005 0.00014 0.00014 0.00003 -0.00011 -0.00011 -0.00010 -0.00004 0.00005 0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00004 -0.00002 0.00006 -0.00008 0.00003 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00004 -0.00012 -0.00007 -0.00010 -0.00072 -0.00067 -0.00070 0.00091 -0.00148 0.00149 -0.00091 -0.00185 0.00079 -0.00048 0.00082 0.00169 -0.00092 0.00075 -0.00110 0.00033 -0.00097 -0.00048 0.00136 0.00058 0.00176 -0.00152 -0.00035 -0.00030 -0.00197 0.00176 0.00009 0.00012 -0.00008 0.00018 0.00008 -0.00012 0.00014 0.00013 -0.00007 0.00019 -0.00005 -0.00006 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00003 0.00000 0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00006 0.00019 -0.00012 -0.00001 -0.00016 -0.00010 0.00000 -0.00008 -0.00015 -0.00010 -0.00029 0.00002 0.00002 -0.00025 0.00002 0.00002 -0.00028 0.00003 0.00004 0.00008 -0.00018 -0.00013 -0.00008 0.00005 0.00005 0.00018 0.00014 0.00018 0.00009 -0.00011 0.00005 -0.00010 -0.00010 -0.00015 0.00008 0.00006 -0.00014 -0.00001 0.00015 -0.00014 0.00009 -0.00005 0.00003 -0.00003 -0.00008 0.00004 -0.00018 -0.00024 -0.00001 0.00014 0.00016 0.00014 0.00012 -0.00011 -0.00007 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00023 0.00017 0.00006 0.00017 -0.00013 -0.00005 0.00012 -0.00002 -0.00010 0.00139 0.00129 0.00131 0.00321 0.00311 0.00313 0.00107 0.00064 -0.00067 -0.00111 -0.00064 -0.00016 -0.00003 -0.00018 0.00059 0.00012 0.00011 0.00001 0.00023 0.00037 -0.00027 -0.00017 0.00027 0.00013 -0.00007 -0.00021 -0.00043 -0.00052 0.00051 0.00042 -0.00026 0.00007 -0.00028 -0.00024 0.00009 -0.00026 -0.00027 0.00006 -0.00029 0.00006 0.00010 0.00000 0.00004 0.00007 -0.00002 0.00002 0.00005 -0.00004 0.00000 -0.00003 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00014 -0.00008 -0.00002 -0.00012 -0.00005 -0.00001 -0.00004 -0.00009 -0.00007 -0.00023 -0.00005 -0.00005 -0.00020 -0.00005 -0.00005 -0.00009 0.00003 0.00000 0.00003 -0.00008 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00004 0.00005 0.00001 -0.00001 0.00002 -0.00011 -0.00008 -0.00011 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00007 -0.00003 0.00003 0.00000 -0.00006 -0.00001 -0.00004 -0.00010 0.00002 0.00003 0.00006 0.00003 0.00008 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00017 0.00009 0.00008 0.00014 -0.00011 -0.00003 0.00007 -0.00001 -0.00006 0.00127 0.00122 0.00121 0.00249 0.00244 0.00243 0.00199 -0.00084 0.00081 -0.00202 -0.00249 0.00064 -0.00051 0.00064 0.00228 -0.00080 0.00086 -0.00109 0.00056 -0.00060 -0.00075 0.00119 0.00085 0.00190 -0.00160 -0.00056 -0.00073 -0.00249 0.00227 0.00050 -0.00014 -0.00001 -0.00010 -0.00016 -0.00003 -0.00012 -0.00014 -0.00002 -0.00011 0.00001 0.00004 -0.00003 0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 2.77782 2.58871 1.92878 2.59571 2.59602 2.60616 2.58691 2.59185 2.59981 2.59613 1.92007 1.92013 2.59685 1.91993 1.92002 2.91174 2.91978 2.09800 2.09666 2.09511 2.09209 2.91684 2.09527 2.09523 2.09066 2.08861 2.09057 2.16286 2.09766 2.02237 1.98872 1.99198 1.98630 2.07747 2.07804 2.12767 2.07903 2.07700 2.12715 1.95876 1.91209 1.91077 1.90572 1.90866 1.86549 1.92898 1.91732 1.90828 1.92447 1.92792 1.85548 1.96775 1.90619 1.90584 1.91242 1.91220 1.85608 1.93834 1.94354 1.93818 1.88093 1.87909 1.88104 2.05890 2.02989 2.19439 2.20422 2.03825 2.04071 2.20075 2.04586 2.03657 3.07494 -1.08078 0.94914 -0.09378 2.03368 -2.21958 -0.01037 3.13133 -3.12590 0.01579 -3.13908 0.00240 -0.00234 3.13971 3.14041 -0.00107 -0.00059 3.14099 0.00095 -3.14110 0.00065 -3.14093 0.00053 -3.14065 3.14058 -0.00060 0.00048 -3.14112 3.14151 -0.00010 3.13474 1.01150 -1.03426 1.01478 -1.10847 3.12896 -1.02567 3.13428 1.08852 -3.13995 -1.00959 1.01341 -1.01635 1.11402 3.13701 1.01925 -3.13357 -1.11058 1.04674 -3.14010 -1.04371 -1.08011 1.01624 3.11263 -3.11021 -1.01386 1.08253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000031 0.009711 0.002644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.697783e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 8 11 20 11 12 11 13 12 13 12 24 25 13 26 27 8 9 14 15 16 17 10 18 19 21 22 23 1.4699 1.3699 1.0207 1.3737 1.3738 1.3791 1.369 1.3716 1.3758 1.3739 1.0161 1.0161 1.3743 1.016 1.0161 1.5409 1.5451 1.1102 1.1095 1.1087 1.1071 1.5435 1.1088 1.1087 1.1063 1.1052 1.1063 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 11 12 12 12 24 13 13 26 8 8 8 9 9 14 1 1 1 7 7 16 7 7 7 10 10 18 9 9 9 21 21 22 1 1 2 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 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 13 13 13 11 20 20 12 13 13 24 25 25 26 27 27 9 14 15 14 15 15 7 16 17 16 17 17 10 18 19 18 19 19 21 22 23 22 23 23 2 3 3 4 5 5 4 6 6 123.9223 120.1872 115.8722 113.9514 114.1365 113.8128 119.03 119.0624 121.9076 119.1218 119.0002 121.8777 112.2246 109.5562 109.4774 109.1898 109.3617 106.8855 110.5246 109.8598 109.3355 110.2621 110.4588 106.3096 112.739 109.2195 109.1979 109.5733 109.5608 106.3469 111.0582 111.3557 111.0484 107.7703 107.6641 107.7767 117.976 116.299 125.7248 126.2848 116.789 116.9262 126.0896 117.2197 116.6906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 20 20 20 8 8 20 20 12 12 11 11 13 13 11 11 13 13 12 12 24 24 25 25 26 26 27 27 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 7 7 7 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 13 13 12 12 13 13 12 12 12 12 13 13 13 13 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 7 16 17 7 16 17 2 3 2 3 1 3 4 5 1 2 4 6 2 5 3 6 2 4 2 4 3 4 3 4 1 16 17 1 16 17 1 16 17 10 18 19 10 18 19 10 18 19 21 22 23 21 22 23 21 22 176.1087 -61.9941 54.3125 -5.5155 116.3816 -127.3117 -0.7081 179.4599 -179.1478 1.0203 -179.7134 0.101 -0.1051 179.8552 179.8014 -0.0158 -0.0831 180.0276 0.0227 -179.9376 0.08 -180.0302 -0.0187 -180.0546 180.0333 -0.0025 0.0695 -179.8304 179.8653 -0.0345 179.615 57.955 -59.2532 58.1515 -63.5086 179.2833 -58.7582 179.5818 62.3736 -179.9067 -57.8474 58.0654 -58.2334 63.8258 179.7387 58.4004 -179.5404 -63.6275 59.9733 -179.9141 -59.7999 -61.8862 58.2264 178.3405 -178.2037 -58.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 0 168.11509999999998 AuxInfo=1/0/N:10,9,7,8,12,13,11,5,6,1,4,2,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s1s2s3;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382070 0.000000 2.347987 2.465074 0.000000 4.148739 2.462504 2.460047 0.000000 4.742392 2.363198 4.148554 2.363044 0.000000 4.709810 4.152145 2.363169 2.364443 4.722283 0.000000 2.473159 4.333502 4.804228 6.506977 6.566682 7.165690 0.000000 1.486475 2.828336 3.739361 5.105617 5.037046 6.068697 1.532943 0.000000 3.832831 5.248355 6.176727 7.608209 7.248039 8.534220 1.535308 2.521872 0.000000 5.003944 6.685560 7.331562 8.977300 8.751686 9.690669 2.530948 3.884206 1.526265 0.000000 1.372734 1.389452 1.393693 2.776432 3.600994 3.605565 3.774560 2.495868 5.006242 6.286352 0.000000 3.606626 1.385410 2.768020 1.385851 1.381523 3.596374 5.709452 4.212278 6.624762 8.069390 2.339021 0.000000 3.584704 2.771726 1.382411 1.388145 3.597253 1.381468 6.054403 4.837618 7.342649 8.582787 2.341960 2.335425 0.000000 2.722835 4.801445 4.905405 6.809359 7.078906 7.212591 1.108166 2.183562 2.174806 2.760445 4.057138 6.136737 6.212449 0.000000 2.719872 4.715629 4.874880 6.719777 6.982053 7.187934 1.108384 2.182267 2.175493 2.762632 4.010901 6.041656 6.158963 1.769490 0.000000 2.131653 2.844762 4.102092 5.168392 4.819356 6.320452 2.198601 1.115818 2.782162 4.203808 2.820164 4.163858 5.059851 2.563313 3.117587 0.000000 2.131822 2.701513 4.069681 5.053655 4.679196 6.296475 2.197929 1.116423 2.780228 4.202363 2.757668 4.026180 4.998162 3.118180 2.561198 1.783594 0.000000 4.128947 5.266107 6.413089 7.663972 7.110419 8.728926 2.178604 2.751960 1.108428 2.167705 5.183647 6.605903 7.503728 2.539325 3.094999 2.545749 3.102089 0.000000 4.128215 5.190331 6.391249 7.586716 7.016758 8.710182 2.178485 2.752429 1.108425 2.167686 5.149283 6.520131 7.461309 3.094350 2.538619 3.104880 2.543862 1.769231 0.000000 1.016851 3.299732 2.506667 4.712236 5.628983 4.781373 2.573428 2.174301 4.086866 5.008765 2.067089 4.404728 3.877041 2.527988 2.596638 2.869192 2.933073 4.497072 4.536614 0.000000 5.176612 7.034091 7.445153 9.239686 9.173340 9.773118 2.803799 4.220482 2.184306 1.096205 6.502826 8.413528 8.740283 2.578504 3.129136 4.437185 4.778243 2.537758 3.093134 5.035088 0.000000 5.935480 7.415253 8.280441 9.782840 9.343735 10.643587 3.489883 4.692332 2.176353 1.096408 7.161731 8.785702 9.487946 3.771128 3.772549 4.879297 4.877160 2.503993 2.503430 6.030576 1.765932 0.000000 5.175235 6.977161 7.425508 9.175182 9.100761 9.755512 2.802967 4.220275 2.184271 1.096213 6.474798 8.345990 8.703153 3.125025 2.579847 4.779222 4.436344 3.093147 2.538257 5.069379 1.766890 1.765974 0.000000 4.855532 2.544860 4.730799 3.274929 1.007624 5.613263 6.350375 4.847222 6.832377 8.353269 3.918435 2.071460 4.401537 6.954884 6.819615 4.563609 4.356988 6.644121 6.505294 5.820047 8.847988 8.849020 8.744230 0.000000 5.627039 3.275501 4.727343 2.541916 1.008125 4.828139 7.540512 6.014266 8.244767 9.745341 4.404510 2.070905 3.914015 8.044080 7.912340 5.819969 5.639344 8.117173 7.989415 6.465325 10.171489 10.338693 10.069683 1.729253 0.000000 4.811999 4.734518 2.546232 3.276510 5.613463 1.007923 7.181591 6.258032 8.627777 9.667278 3.924261 4.400992 2.071040 7.140282 7.105961 6.610181 6.576912 8.899512 8.873320 4.669777 9.686386 10.669167 9.661360 6.457520 5.786081 0.000000 5.599098 4.730357 3.274374 2.542671 4.827663 1.008078 8.066859 6.900609 9.394649 10.595867 4.407709 3.912416 2.070821 8.161667 8.093742 7.112431 7.038236 9.566184 9.510079 5.742250 10.715050 11.526033 10.664208 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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 -14.01261 -14.00756 -14.00605 -13.97569 -13.97502 -13.97392 -9.99778 -9.99622 -9.99190 -9.92529 -9.89711 -9.89416 -9.87989 -0.92271 -0.86375 -0.85771 -0.80590 -0.77025 -0.76559 -0.72179 -0.65681 -0.59221 -0.58895 -0.56121 -0.53095 -0.51195 -0.50365 -0.47093 -0.44363 -0.42855 -0.41590 -0.40950 -0.39515 -0.39300 -0.37519 -0.37319 -0.34079 -0.32610 -0.31694 -0.30191 -0.29546 -0.29302 -0.29008 -0.28220 -0.20763 -0.19565 -0.19456 -0.19405 -0.18584 -0.02277 -0.01958 0.06945 0.07862 0.08282 0.09036 0.09526 0.09584 0.11503 0.12149 0.12998 0.13408 0.14848 0.15043 0.15683 0.18056 0.18678 0.18767 0.19351 0.19659 0.20838 0.21239 0.22753 0.24099 0.24498 0.25346 0.27107 0.27487 0.27775 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0.28656 -0.41830 0.09691 -0.00835 0.03744 0.21097 0.32297 0.31585 -0.07867 -0.02079 0.40550 0.16655 0.57648 -0.25024 -0.51934 0.00915 -0.18141 -0.02268 -0.05246 -0.01514 -0.00870 -0.00310 -0.00275 -0.00008 -0.01747 -0.00576 -0.00678 0.00391 -0.00589 -0.01555 1 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.15911 0.83121 0.82161 0.70872 0.95006 0.97640 1.19318 0.09791 0.14237 0.47194 1.15967 0.83046 0.87558 0.73520 0.99799 0.99648 0.95529 0.11385 0.13488 0.34950 1.15968 0.83045 0.87598 0.73158 0.90062 1.08762 0.95641 -0.04354 0.31588 0.34484 1.15969 0.83047 0.87769 0.72581 1.08864 0.90058 0.95589 0.30006 -0.03006 0.34516 1.15908 0.83132 0.82639 0.71960 1.00144 0.95583 1.19698 0.16840 0.18216 0.53735 1.15908 0.83132 0.82611 0.72020 0.97791 0.97826 1.19832 0.17481 0.17490 0.53875 1.17428 0.81422 0.72286 0.62566 0.86412 0.88217 0.92121 0.05830 0.15515 0.19740 1.17434 0.81426 0.73324 0.62137 0.80725 0.85694 0.95632 0.03825 0.08840 0.22041 1.17428 0.81430 0.72477 0.59951 0.85849 0.88174 0.92182 0.03841 0.13671 0.19090 1.17422 0.81434 0.72618 0.67513 0.88574 0.91123 0.92316 0.15532 0.20802 0.22815 1.17446 0.81437 0.78444 0.23037 0.87083 0.87337 0.77637 -0.01957 0.18384 0.19680 1.17449 0.81436 0.78610 0.22357 0.87933 0.86080 0.76685 0.21593 0.02006 0.19323 1.17449 0.81435 0.78503 0.23274 0.87000 0.86841 0.76842 0.12866 0.11525 0.19383 0.51337 0.28544 0.51277 0.28034 0.50970 0.26915 0.50819 0.26692 0.51377 0.28638 0.51375 0.28653 0.49257 0.18590 0.51468 0.27191 0.51493 0.26380 0.51469 0.27157 0.49498 0.18333 0.49459 0.18173 0.49489 0.18353 0.49474 0.18299 0.8943 0.1320 0.8787 1.2607 -64.2449 -64.8267 -81.5512 0.4750 -3.4549 0.7456 5.9627 5.3809 -11.3436 0.4750 -3.4549 0.7456 -83.1625 21.3464 3.0312 -57.5153 -19.2103 11.8724 -4.1303 -0.0357 8.8055 0.5372 -4317.9194 -585.6300 -109.0981 142.3916 -59.0844 -34.4792 10.1730 -12.0172 -4.0303 -712.3826 -809.0198 -164.0813 -5.9790 -28.8107 -2.5365 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 0 168.11509999999998 AuxInfo=1/0/N:10,9,7,8,12,13,11,5,6,1,4,2,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s1s2s3;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351417 0.000000 2.335128 2.449738 0.000000 4.117040 2.449242 2.446565 0.000000 4.689417 2.340168 4.113925 2.340025 0.000000 4.675605 4.118539 2.341753 2.340953 4.679390 0.000000 2.474480 4.345579 4.784715 6.497607 6.563327 7.123618 0.000000 1.469884 2.834656 3.725482 5.096086 5.025614 6.036008 1.540874 0.000000 3.853741 5.309753 6.188167 7.646507 7.307622 8.526476 1.545068 2.561739 0.000000 5.046100 6.759022 7.349275 9.023125 8.823875 9.683529 2.571660 3.942755 1.543543 0.000000 1.369930 1.373656 1.379124 2.747229 3.558861 3.565806 3.787687 2.506942 5.053878 6.345780 0.000000 3.564167 1.373784 2.739992 1.371596 1.373934 3.556730 5.707269 4.206304 6.677750 8.132220 2.303562 0.000000 3.552312 2.744251 1.368953 1.375796 3.559107 1.374299 6.025542 4.812868 7.351248 8.596700 2.306519 2.301711 0.000000 2.713680 4.783385 4.859229 6.763612 7.050330 7.148827 1.110210 2.179932 2.178868 2.799550 4.044982 6.101330 6.154256 0.000000 2.716942 4.717602 4.844236 6.701831 6.958349 7.123862 1.109487 2.178375 2.180559 2.803280 4.013240 6.026976 6.118102 1.782999 0.000000 2.120641 2.861495 4.106802 5.173049 4.834190 6.320691 2.187889 1.108727 2.800928 4.241923 2.843237 4.175019 5.055903 2.545447 3.101263 0.000000 2.112773 2.745349 4.074585 5.082652 4.698312 6.277938 2.189174 1.107094 2.813546 4.252392 2.786212 4.060177 4.998820 3.102908 2.538426 1.773229 0.000000 4.141156 5.323710 6.422724 7.698455 7.179358 8.729349 2.178178 2.784903 1.108762 2.181415 5.226611 6.658832 7.511753 2.530341 3.093913 2.565116 3.132954 0.000000 4.145870 5.268821 6.414494 7.648378 7.093733 8.712311 2.177883 2.786285 1.108741 2.181239 5.205477 6.595131 7.485763 3.092774 2.530863 3.117911 2.581160 1.775008 0.000000 1.020676 3.254723 2.447169 4.645428 5.558112 4.702352 2.587200 2.170507 4.113992 5.057156 2.034401 4.337183 3.803720 2.536881 2.602510 2.872609 2.916835 4.518074 4.556928 0.000000 5.209355 7.085046 7.441177 9.256263 9.225077 9.745687 2.840235 4.270122 2.198542 1.106304 6.543457 8.450295 8.729730 2.614668 3.169703 4.469700 4.818766 2.547245 3.108082 5.075944 0.000000 5.983494 7.504251 8.311098 9.846695 9.438853 10.652124 3.534361 4.757666 2.201479 1.105221 7.232743 8.868137 9.517019 3.815018 3.817852 4.924295 4.937500 2.527664 2.526608 6.085777 1.786552 0.000000 5.211682 7.042657 7.432439 9.213163 9.157461 9.728689 2.838710 4.270019 2.198384 1.106258 6.525138 8.398883 8.705748 3.163790 2.617365 4.809678 4.476720 3.108114 2.547770 5.109017 1.786180 1.786588 0.000000 4.783802 2.509038 4.691835 3.263200 1.016084 5.575298 6.331333 4.813568 6.876384 8.414902 3.867578 2.067612 4.366000 6.898923 6.800077 4.524428 4.375843 6.679578 6.582180 5.739818 8.879696 8.933179 8.805710 0.000000 5.584383 3.264174 4.692382 2.511051 1.016113 4.771919 7.551831 6.016112 8.322334 9.836134 4.367782 2.067970 3.871147 8.012579 7.918199 5.826930 5.694843 8.189082 8.101499 6.398056 10.227779 10.454726 10.156605 1.776604 0.000000 4.769706 4.700163 2.516624 3.265658 5.577207 1.016009 7.118659 6.210038 8.593580 9.629828 3.880478 4.366605 2.068826 7.041447 7.035603 6.579336 6.557131 8.862358 8.860680 4.575705 9.617396 10.646721 9.614044 6.424396 5.744924 0.000000 5.571066 4.693424 3.263533 2.508091 4.767910 1.016057 8.038404 6.874544 9.401252 10.607041 4.371122 3.864293 2.067612 8.097399 8.061557 7.097926 7.043357 9.565519 9.538845 5.674967 10.694976 11.552415 10.669392 5.739823 4.641558 1.776233 0.000000 1.7844983 0.3007744 0.2591303 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= 153 153 154 154 154 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= 5054 LenP2D= 16825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.00D-03 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= 153 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -602.616116354225 -602.677206045981 -0.061089691756 -602.904659422283 -0.227453376303 -602.907692450008 -0.003033027725 -602.915854332054 -0.008161882045 -602.917091978195 -0.001237646141 -602.917111404574 -0.000019426378 -602.917113052521 -0.000001647947 -602.917167964640 -0.000054912120 -602.917168092368 -0.000000127728 -602.917168067339 0.000000025029 -602.917168140469 -0.000000073130 -602.917168143925 -0.000000003457 -602.917168144050 -0.000000000124 -602.917168144069 -0.000000000020 -602.917168144066 0.000000000003 -602.917168144 16 5.999511183882e+02 -2.937399818486e+03 9.684407022791e+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. 3.51858987e-01 5.19465208e-02 3.45708605e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001865848 0.019852315 0.000710205 -0.000626521 -0.004780369 -0.002115929 -0.003377990 0.005275115 -0.001725452 0.004566261 0.000092564 -0.002729608 0.002399425 -0.009471068 0.004781975 0.006238257 0.006633846 0.004945316 -0.002014731 0.002535504 0.000149549 -0.009927118 -0.002684804 0.000348701 0.000122505 0.001547266 -0.000327676 0.006205186 0.002331750 0.000114796 -0.018837679 -0.002767876 0.002747027 0.002517022 -0.015425511 -0.000859917 0.011938742 0.009536196 -0.000781490 -0.000382530 0.000532389 -0.002121052 -0.000769320 0.001113137 0.001522996 0.001401070 -0.002672555 0.003674912 0.000920883 -0.004541103 -0.004077350 -0.000795599 -0.000610830 -0.000545294 -0.000866032 -0.000571049 0.000566350 -0.003810844 -0.002895822 -0.000044647 -0.000022383 -0.003980452 -0.005291553 0.005136818 0.003662313 -0.000033300 -0.000465317 -0.003286146 0.005711774 0.009556311 0.003594286 -0.001289408 -0.009709546 -0.001750876 -0.001017895 0.006242521 -0.007659428 -0.001427667 -0.007505237 0.006391208 -0.000885361 0.019852315 0.005396245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.922101743063 -602.922130794225 -0.000029051162 -602.922130691586 0.000000102638 -602.922130933041 -0.000000241454 -602.922130981062 -0.000000048021 -602.922130981942 -0.000000000880 -602.922130982073 -0.000000000131 -602.922130982094 -0.000000000020 -602.922130982098 -0.000000000004 -602.922130982 9 6.000872475909e+02 -2.942329768365e+03 9.708241124676e+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 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 -14.009697 -14.006012 -14.005100 -13.973235 -13.973002 -13.972828 -9.993985 -9.993529 -9.988472 -9.923575 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0.829386 0.855323 0.862054 0.879344 0.912391 0.930411 0.938154 0.942407 0.969728 0.980503 1.014258 1.025440 1.064094 1.079569 1.085232 1.094512 1.123550 1.135588 1.156207 1.194155 1.227262 1.258074 1.306750 1.348880 1.364704 1.423455 1.469548 1.501115 1.504822 22.403832 22.466603 22.474009 22.509820 22.589727 22.640412 22.664185 31.460768 31.470911 31.502426 31.534583 31.556099 31.575883 22.045394 22.045903 22.045969 22.046118 22.045734 22.045963 15.958282 15.958363 15.957610 15.958978 15.957804 15.958952 15.957700 1.804249 1.916964 1.946049 1.936791 2.084075 2.123130 1.411921 1.504627 1.700492 1.753962 1.568272 1.347738 1.406379 1.576124 1.454383 1.538106 0.877313 1.743674 1.791038 1.137767 1.618076 1.040940 1.121982 1.201367 1.161743 1.359607 1.433138 1.288908 1.497531 1.585619 1.065412 1.734077 1.888334 1.896960 1.772182 1.771927 1.964063 1.987607 1.247633 1.429527 1.346810 1.076041 1.115151 2.308002 1.090275 1.235153 1.222959 1.155175 1.190114 1.276041 1.736298 0.841101 1.114872 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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|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 -14.00970 -14.00601 -14.00510 -13.97323 -13.97300 -13.97283 -9.99399 -9.99353 -9.98847 -9.92358 -9.89764 -9.89557 -9.88391 -0.93156 -0.86651 -0.85944 -0.80629 -0.77469 -0.76922 -0.71768 -0.65622 -0.59216 -0.58905 -0.56121 -0.52985 -0.51424 -0.50092 -0.47119 -0.44444 -0.42785 -0.41308 -0.40852 -0.39711 -0.39633 -0.37519 -0.37189 -0.33735 -0.32706 -0.31946 -0.29800 -0.29670 -0.29540 -0.29152 -0.28229 -0.20562 -0.19748 -0.19654 -0.19469 -0.18580 -0.01788 -0.01537 0.07180 0.07780 0.08072 0.09061 0.09544 0.10179 0.11743 0.12103 0.12951 0.13490 0.15074 0.15272 0.15767 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0.00999 0.02946 0.12634 -0.02213 0.19181 0.35653 -0.01466 -1.06270 -0.69550 -0.73000 -1.38600 -0.36558 0.25624 0.49353 0.93328 -0.92951 0.29857 0.44738 -1.38422 0.27528 -0.34023 0.33792 0.28295 0.17132 0.23013 -0.14259 -0.03747 0.00588 0.18229 0.31952 0.07832 0.44640 0.30839 0.46368 0.16414 0.58191 -0.23315 -0.54967 0.04288 0.15018 -0.01941 -0.05790 -0.00969 -0.00810 -0.00284 -0.00268 -0.00016 -0.01325 -0.00373 -0.00796 0.00321 -0.00369 -0.01893 1 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.15910 0.83121 0.82180 0.70284 0.95302 0.97829 1.19534 0.09103 0.14510 0.47058 1.15964 0.83046 0.87625 0.72577 0.99898 1.00522 0.96030 0.10314 0.13479 0.34559 1.15965 0.83047 0.87549 0.72007 0.90987 1.08846 0.96402 -0.04445 0.30742 0.34241 1.15966 0.83048 0.87774 0.71522 1.09160 0.90661 0.96279 0.29872 -0.03687 0.34276 1.15907 0.83135 0.82333 0.71855 0.99721 0.95746 1.20104 0.18149 0.18514 0.53803 1.15907 0.83136 0.82292 0.71907 0.97702 0.97664 1.20247 0.18263 0.18358 0.53938 1.17429 0.81423 0.72255 0.62960 0.85873 0.87978 0.92059 0.05784 0.15713 0.19720 1.17431 0.81428 0.73337 0.61305 0.80820 0.86424 0.96087 0.03744 0.09144 0.21858 1.17430 0.81430 0.72443 0.60640 0.85076 0.87965 0.92144 0.03969 0.14008 0.18864 1.17426 0.81437 0.72484 0.68573 0.87852 0.90447 0.91750 0.15671 0.20556 0.22725 1.17442 0.81434 0.78515 0.21653 0.87584 0.88311 0.78010 -0.01583 0.18596 0.19508 1.17445 0.81432 0.78698 0.20692 0.88847 0.86692 0.76979 0.21499 0.02104 0.19013 1.17445 0.81432 0.78565 0.21612 0.87720 0.87550 0.77195 0.13130 0.11141 0.19045 0.51264 0.28923 0.51247 0.28325 0.51267 0.26758 0.51213 0.26235 0.51363 0.28861 0.51359 0.28824 0.49204 0.18751 0.51073 0.27941 0.51115 0.27067 0.51073 0.27884 0.48924 0.18398 0.48924 0.18284 0.48939 0.18417 0.48920 0.18342 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 N N N N N N C C C C C C C H H H H H H H H H H H H H H -0.348319 -0.140142 -0.153390 -0.148686 -0.592665 -0.594142 -0.411939 -0.315778 -0.339694 -0.689217 0.105309 0.065988 0.051639 0.198128 0.204284 0.219751 0.225520 0.197758 0.198166 0.320452 0.209856 0.218177 0.210427 0.326784 0.327916 0.326439 0.327379 0.00000 2.75678655e-01 5.29017394e-02 -2.36776316e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7007 0.1345 -0.0006 0.7135 -64.1306 -65.1941 -81.4228 0.5305 -0.3062 0.2900 6.1186 5.0551 -11.1736 0.5305 -0.3062 0.2900 -84.7241 18.9049 -0.4606 -57.8257 -16.4899 0.2001 -4.1483 -0.5552 0.4079 -0.0523 -4331.8458 -578.0784 -108.2091 138.3366 -9.8609 -26.2067 1.3275 -3.0495 -3.5068 -720.5434 -812.8412 -161.8740 1.3049 -4.1712 -0.6073 0 -602.922131 5.227E-9 5.729E-5 4.5489948,3.7583301,-8.307325,0.3943959,-0.2276853,0.2155916 C01 [X(C7H14N6)] 0.2756787 0.0529017 -0.0002368 @ -0.000057328 0.000063882 -0.000170285 0.000010407 -0.000030629 -0.000121933 -0.000022598 0.000027300 -0.000142287 0.000024231 0.000004805 -0.000108326 0.000027964 -0.000067123 -0.000020645 0.000029008 0.000054885 -0.000027063 -0.000048020 0.000017814 -0.000021114 0.000035898 0.000026141 -0.000014767 0.000036564 -0.000014982 0.000002998 -0.000003605 0.000021942 0.000001611 -0.000040927 -0.000018756 0.000320183 -0.000018889 0.000000879 0.000105911 -0.000000015 -0.000019667 0.000196245 -0.000002619 0.000001420 -0.000003083 0.000006744 0.000000855 0.000012801 -0.000003314 -0.000013127 0.000029233 0.000003485 -0.000014018 0.000002538 -0.000006262 -0.000004112 -0.000005116 -0.000002101 0.000001117 0.000005178 -0.000010200 -0.000012128 0.000034192 0.000000623 -0.000017721 -0.000016772 0.000014940 0.000011285 0.000000074 0.000000099 -0.000015079 0.000021577 -0.000001749 -0.000012763 -0.000021576 0.000008942 -0.000009853 -0.000016144 0.000006853 0.000014168 -0.000023846 0.000011868 0.000003464 -0.000019582 168.11509999999998 AuxInfo=1/0/N:10,9,7,8,12,13,11,5,6,1,4,2,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s1s2s3;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000197831 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.11509999999998 0 1 AuxInfo=1/0/N:10,9,7,8,12,13,11,5,6,1,4,2,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s1s2s3;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21980.inp" -scrdir="/scratch/" chk=000197831-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197831 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 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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| 0.000316 0.000057 0.098660 0.033107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.096058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.4963007381 158 368 158 49 49 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 0 168.11509999999998 AuxInfo=1/0/N:10,9,7,8,12,13,11,5,6,1,4,2,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s1s2s3;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351416 0.000000 2.335127 2.449738 0.000000 4.117040 2.449243 2.446565 0.000000 4.689416 2.340168 4.113924 2.340025 0.000000 4.675605 4.118539 2.341753 2.340953 4.679389 0.000000 2.474480 4.345579 4.784715 6.497608 6.563327 7.123619 0.000000 1.469884 2.834655 3.725481 5.096086 5.025613 6.036008 1.540874 0.000000 3.853741 5.309753 6.188167 7.646507 7.307621 8.526476 1.545068 2.561739 0.000000 5.046100 6.759022 7.349274 9.023125 8.823874 9.683529 2.571659 3.942755 1.543543 0.000000 1.369929 1.373656 1.379124 2.747230 3.558860 3.565806 3.787687 2.506942 5.053877 6.345780 0.000000 3.564166 1.373784 2.739991 1.371596 1.373934 3.556730 5.707269 4.206303 6.677749 8.132219 2.303562 0.000000 3.552312 2.744252 1.368954 1.375796 3.559107 1.374298 6.025543 4.812868 7.351248 8.596700 2.306520 2.301711 0.000000 2.713680 4.783384 4.859229 6.763612 7.050329 7.148827 1.110210 2.179933 2.178868 2.799549 4.044982 6.101330 6.154256 0.000000 2.716942 4.717601 4.844236 6.701831 6.958349 7.123862 1.109488 2.178376 2.180559 2.803280 4.013240 6.026975 6.118103 1.782999 0.000000 2.120641 2.861494 4.106802 5.173049 4.834189 6.320691 2.187889 1.108726 2.800927 4.241923 2.843237 4.175018 5.055904 2.545447 3.101263 0.000000 2.112773 2.745348 4.074585 5.082652 4.698311 6.277938 2.189174 1.107094 2.813546 4.252392 2.786212 4.060176 4.998820 3.102908 2.538426 1.773229 0.000000 4.141157 5.323710 6.422723 7.698456 7.179358 8.729350 2.178178 2.784903 1.108761 2.181415 5.226611 6.658832 7.511753 2.530341 3.093913 2.565116 3.132954 0.000000 4.145870 5.268820 6.414493 7.648378 7.093732 8.712311 2.177882 2.786285 1.108741 2.181239 5.205476 6.595130 7.485764 3.092774 2.530863 3.117910 2.581160 1.775007 0.000000 1.020677 3.254722 2.447169 4.645428 5.558111 4.702352 2.587200 2.170507 4.113991 5.057155 2.034401 4.337182 3.803721 2.536881 2.602510 2.872609 2.916834 4.518074 4.556927 0.000000 5.209354 7.085045 7.441176 9.256263 9.225077 9.745687 2.840234 4.270122 2.198542 1.106304 6.543456 8.450294 8.729730 2.614668 3.169703 4.469700 4.818766 2.547245 3.108082 5.075943 0.000000 5.983495 7.504251 8.311097 9.846696 9.438852 10.652124 3.534360 4.757666 2.201479 1.105222 7.232742 8.868136 9.517019 3.815018 3.817852 4.924295 4.937500 2.527664 2.526608 6.085776 1.786552 0.000000 5.211683 7.042657 7.432439 9.213164 9.157461 9.728690 2.838710 4.270020 2.198385 1.106258 6.525138 8.398883 8.705748 3.163791 2.617366 4.809679 4.476721 3.108114 2.547770 5.109017 1.786180 1.786588 0.000000 4.783801 2.509038 4.691834 3.263200 1.016084 5.575298 6.331333 4.813567 6.876383 8.414901 3.867578 2.067612 4.366000 6.898922 6.800077 4.524427 4.375842 6.679578 6.582179 5.739818 8.879695 8.933179 8.805710 0.000000 5.584382 3.264175 4.692382 2.511051 1.016113 4.771919 7.551831 6.016111 8.322333 9.836133 4.367782 2.067971 3.871148 8.012578 7.918198 5.826930 5.694842 8.189082 8.101499 6.398056 10.227778 10.454725 10.156605 1.776604 0.000000 4.769706 4.700163 2.516625 3.265658 5.577207 1.016010 7.118660 6.210038 8.593580 9.629828 3.880478 4.366604 2.068826 7.041447 7.035603 6.579336 6.557131 8.862358 8.860680 4.575706 9.617395 10.646721 9.614045 6.424395 5.744924 0.000000 5.571065 4.693424 3.263533 2.508091 4.767910 1.016056 8.038404 6.874544 9.401251 10.607041 4.371122 3.864293 2.067611 8.097399 8.061557 7.097925 7.043356 9.565519 9.538845 5.674967 10.694975 11.552415 10.669392 5.739823 4.641559 1.776232 0.000000 C7H14N6 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 0 168.11509999999998 AuxInfo=1/0/N:10,9,7,8,12,13,11,5,6,1,4,2,3/E:(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s1s2s3;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7844988 0.3007744 0.2591303 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= 5054 LenP2D= 16825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.00D-03 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= 153 154 154 154 154 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -602.627434719366 -602.691200250249 -0.063765530884 -602.911564079400 -0.220363829150 -602.913294322116 -0.001730242716 -602.920981860326 -0.007687538211 -602.922064300438 -0.001082440111 -602.922083821464 -0.000019521026 -602.922084881975 -0.000001060512 -602.922130617328 -0.000045735353 -602.922130741296 -0.000000123968 -602.922130718216 0.000000023080 -602.922130779355 -0.000000061139 -602.922130781972 -0.000000002617 -602.922130782086 -0.000000000114 -602.922130782099 -0.000000000013 -602.922130782097 0.000000000002 -602.922130782 16 6.000872499701e+02 -2.942329818652e+03 9.708241371617e+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= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913422. 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= 6.36D-15 1.19D-09 XBig12= 2.55D+02 8.08D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 9.14D+01 1.97D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 4.12D-01 9.75D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 1.64D-04 1.77D-03. 45 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 3.39D-08 3.48D-05. 9 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 5.01D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 5.17D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.628 1.778 132.419 -1.038 0.046 69.002 269.042 1.582 253.696 -2.744 0.492 110.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882S Mon Nov 6 05:13:32 2017 -14.00970 -14.00601 -14.00510 -13.97323 -13.97300 -13.97283 -9.99399 -9.99353 -9.98847 -9.92358 -9.89764 -9.89557 -9.88391 -0.93156 -0.86651 -0.85944 -0.80629 -0.77469 -0.76922 -0.71768 -0.65622 -0.59216 -0.58905 -0.56121 -0.52985 -0.51424 -0.50092 -0.47119 -0.44444 -0.42785 -0.41308 -0.40852 -0.39711 -0.39633 -0.37519 -0.37189 -0.33735 -0.32706 -0.31946 -0.29800 -0.29670 -0.29540 -0.29152 -0.28229 -0.20562 -0.19748 -0.19654 -0.19469 -0.18580 -0.01788 -0.01537 0.07180 0.07780 0.08072 0.09061 0.09544 0.10179 0.11743 0.12103 0.12951 0.13490 0.15074 0.15272 0.15767 0.17651 0.18655 0.19152 0.19605 0.19860 0.20709 0.21366 0.22489 0.24025 0.24556 0.24803 0.27054 0.27523 0.27993 0.28708 0.29745 0.29922 0.30305 0.32627 0.32951 0.33578 0.34058 0.35501 0.36204 0.36407 0.37738 0.39005 0.40811 0.41316 0.43823 0.44395 0.45536 0.45953 0.48281 0.49453 0.49833 0.49997 0.52775 0.54976 0.56385 0.57771 0.61633 0.62869 0.63874 0.67264 0.67506 0.69940 0.72643 0.74084 0.74976 0.79038 0.81841 0.82939 0.85532 0.86205 0.87934 0.91239 0.93041 0.93815 0.94241 0.96973 0.98050 1.01426 1.02544 1.06409 1.07957 1.08523 1.09451 1.12355 1.13559 1.15621 1.19416 1.22726 1.25807 1.30675 1.34888 1.36470 1.42345 1.46955 1.50111 1.50482 22.40383 22.46660 22.47401 22.50982 22.58973 22.64041 22.66418 31.46077 31.47091 31.50243 31.53458 31.55610 31.57588 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 N N N N N N C C C C C C C H H H H H H H H H H H H H H -0.348321 -0.140138 -0.153390 -0.148683 -0.592663 -0.594141 -0.411938 -0.315780 -0.339696 -0.689216 0.105308 0.065981 0.051637 0.198127 0.204284 0.219752 0.225521 0.197759 0.198167 0.320453 0.209856 0.218177 0.210428 0.326783 0.327916 0.326439 0.327379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N N C C C C C C C -0.027868 -0.140138 -0.153390 -0.148683 0.062036 0.059677 -0.009526 0.129493 0.056229 -0.050757 0.105308 0.065981 0.051637 0.00000 2.75520891e-01 5.37147818e-02 -1.02814274e-03 1.73627824e+02 1.77776792e+00 1.32418971e+02 -1.03832353e+00 4.59558915e-02 6.90022534e+01 -14.2785 0.0004 0.0008 0.0009 6.5235 12.2809 15.1312 55.9443 67.2027 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 -10.4591 55.8197 67.1647 100.8545 124.6806 179.7738 182.4641 188.7512 222.9162 233.7449 252.0855 320.6234 364.1157 434.1350 440.0244 454.3799 510.1843 532.7705 537.1714 540.8708 555.1318 592.4247 703.7083 707.8127 709.1801 734.7727 791.8243 794.6936 894.4583 897.7237 927.4174 937.0492 989.4925 1034.9203 1072.1258 1081.8154 1121.5428 1135.5636 1153.9765 1166.4568 1219.5497 1254.7430 1273.0047 1279.0913 1292.2811 1328.1716 1360.1995 1373.8596 1391.0972 1439.1409 1468.4538 1471.2208 1474.5075 1477.6651 1485.7061 1496.9030 1518.6899 1521.1606 1554.6389 1592.3948 1631.8404 2959.2522 2970.2700 2974.3286 2977.0433 3000.0368 3018.4017 3040.7650 3071.3088 3074.8079 3559.6163 3561.4977 3569.8583 3721.8636 3722.7663 2.4137 2.3250 3.8313 2.1375 2.8748 3.4718 6.4841 6.0084 1.9303 1.7888 4.1888 2.8824 2.9888 2.8890 1.1926 1.2237 1.1269 3.9373 1.0488 1.0407 7.7885 5.9683 5.5020 9.7320 10.2244 1.0759 1.5455 3.2622 6.2719 2.3270 2.0856 1.1745 3.4418 3.0994 2.6037 2.3348 2.3575 3.1046 1.6021 2.8327 1.2904 2.6527 1.1714 1.7197 1.0776 1.5668 1.7062 1.9217 1.2211 3.8887 1.2748 1.7199 1.1316 1.0424 1.0774 1.1229 3.1432 3.9483 2.6627 1.4281 2.5171 1.0589 1.0595 1.0365 1.0607 1.0978 1.1021 1.1046 1.1010 1.0993 1.0438 1.0444 1.0767 1.1059 1.1058 0.0002 0.0043 0.0102 0.0128 0.0263 0.0661 0.1272 0.1261 0.0565 0.0576 0.1568 0.1746 0.2335 0.3208 0.1361 0.1489 0.1728 0.6585 0.1783 0.1794 1.4142 1.2342 1.6053 2.8727 3.0297 0.3422 0.5709 1.2139 2.9564 1.1049 1.0569 0.6076 1.9854 1.9559 1.7633 1.6099 1.7471 2.3587 1.2570 2.2708 1.1308 2.4607 1.1185 1.6577 1.0603 1.6285 1.8599 2.1371 1.3922 4.7453 1.6196 2.1933 1.4495 1.3410 1.4012 1.4825 4.2714 5.3828 3.7917 2.1335 3.9491 5.4637 5.5072 5.4024 5.5388 5.8215 5.9162 6.0174 6.1190 6.1234 7.7922 7.8052 8.0843 9.0255 9.0297 0.0431 1.1647 0.2063 0.0111 5.8491 0.5796 0.5488 13.1859 2.7731 0.7167 1.4448 9.9545 3.3161 2.8079 13.0041 550.4309 141.2492 4.6141 0.9405 0.0039 4.7791 1.6889 1.0185 0.1749 0.2687 8.6060 8.0196 41.1692 0.3206 4.8089 10.5117 0.4693 3.9885 2.6803 0.8915 0.8136 0.7562 9.2057 1.2923 6.4896 0.7721 1.3326 1.3160 0.2244 0.1503 20.2937 15.9619 20.4243 5.3504 44.8181 30.7025 44.9845 6.1902 13.0398 26.9995 120.3588 467.0125 599.1977 926.3669 626.2694 44.4774 8.4338 16.9623 38.5854 78.3823 1.8108 0.7082 59.7383 90.5524 50.4507 116.5921 68.7208 42.9716 37.8100 49.7601 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.13 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.07 -0.01 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 0.20 0.00 0.00 0.05 0.01 -0.02 -0.19 0.00 0.00 0.07 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.07 0.16 -0.18 0.08 -0.18 -0.16 -0.09 0.16 0.30 0.08 -0.12 0.33 -0.07 0.18 0.17 0.07 -0.16 0.19 0.01 0.01 0.19 -0.06 0.15 -0.34 0.01 -0.02 -0.12 0.08 -0.20 -0.31 -0.01 0.00 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