Gaussian 09 GINC-KIMIK2075 CBGUSER 000265923 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,14,4,5,7,8,6,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:28O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;s4s5;s4;s5;s1s7s8;s4;s5;s7;s8;s6;s10;s11;s12s15;s13s16;s2s14;s3s14;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7123.inp" -scrdir="/scratch/" chk=000265923.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 000265923 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 9 19 20 6 7 10 6 8 11 14 9 12 9 13 15 21 16 22 17 23 18 24 19 20 17 25 18 26 27 28 1.2102 1.1559 1.1559 1.4818 1.4131 1.3982 1.4818 1.4131 1.3982 1.36 1.4974 1.3964 1.4974 1.3964 1.402 1.0909 1.402 1.0909 1.401 1.0943 1.401 1.0943 1.435 1.435 1.3955 1.0916 1.3955 1.0916 1.0905 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 6 8 4 4 5 4 4 9 5 5 9 1 1 7 4 4 15 5 5 16 7 7 17 8 8 18 6 6 19 10 10 17 11 11 18 12 12 15 13 13 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 10 8 11 11 5 14 14 9 12 12 9 13 13 7 8 8 15 21 21 16 22 22 17 23 23 18 24 24 19 20 20 17 25 25 18 26 26 15 27 27 16 28 28 117.6365 122.8529 119.5098 117.6379 122.852 119.5093 114.1403 122.8106 122.8104 120.0275 120.2283 119.706 120.0264 120.2292 119.7062 122.9353 122.9347 114.0444 119.8716 120.7785 119.3483 119.8721 120.7802 119.3461 119.8698 119.4981 120.632 119.8699 119.4991 120.6308 123.5282 123.5274 112.9079 120.4695 119.4404 120.0888 120.4693 119.4398 120.0896 119.9487 119.8305 120.2202 119.9483 119.8298 120.2214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 2 3 2 3 19 20 19 20 14 14 14 14 11 10 11 10 -1 -1 -2 -2 181.0392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0348 179.9731 180.033 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 7 7 10 10 6 6 10 10 6 6 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 12 12 4 4 9 9 5 5 13 13 5 5 9 9 4 4 21 21 5 5 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 14 14 14 14 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 14 5 14 9 12 9 12 15 21 15 21 4 14 4 14 9 13 9 13 16 22 16 22 19 20 19 20 1 8 1 8 17 23 17 23 1 7 1 7 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 12 27 12 27 13 28 13 28 37.7999 -136.7269 -142.5192 42.9539 -6.3835 175.8699 173.9245 -3.8221 -177.0712 3.3951 2.604 -176.9298 -37.7975 136.7294 142.5211 -42.952 6.3783 -175.8765 -173.9292 3.816 177.0765 -3.3883 -2.5992 176.936 175.8554 -1.7908 1.7995 -175.8467 158.7105 -24.5684 -23.531 153.19 2.3317 -177.804 -175.4221 4.4421 -158.7079 24.5711 23.5351 -153.1859 -2.3287 177.8058 175.4236 -4.4419 0.0813 179.6592 179.6217 -0.8004 -0.0816 -179.6583 -179.6234 0.7999 0.3737 -179.9015 -179.489 0.2359 -0.3722 179.9035 179.4917 -0.2325 -1.5908 178.6855 178.8341 -0.8897 1.588 -178.6889 -178.8381 0.885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 8468 LenP2D= 28622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00695 0.00976 0.01506 0.01517 0.01626 0.01626 0.01652 0.01685 0.01771 0.01908 0.01969 0.02062 0.02085 0.02094 0.02099 0.02101 0.02104 0.02108 0.02110 0.02117 0.02123 0.02125 0.02317 0.02618 0.04848 0.08503 0.09554 0.15547 0.15991 0.15996 0.15997 0.15998 0.15999 0.16000 0.16079 0.21951 0.21996 0.22570 0.22581 0.23166 0.23974 0.24025 0.24412 0.24640 0.24902 0.24930 0.25000 0.27711 0.31444 0.31974 0.33578 0.34319 0.34322 0.34441 0.34626 0.34634 0.34711 0.34759 0.34765 0.36702 0.38354 0.40270 0.40286 0.41069 0.41645 0.42141 0.44257 0.44632 0.45429 0.45665 0.45735 0.45810 0.46210 0.47805 0.54165 0.85293 1.15481 1.30523 RFO step: Lambda=-1.41221220D-06. 1 2 3 0.00254732 0.00000453 0.00000000 0.00000315 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.40286 2.26227 2.26227 2.80576 2.70598 2.68692 2.80579 2.70595 2.68692 2.65093 2.82176 2.67446 2.82174 2.67449 2.66376 2.06382 2.66378 2.06383 2.66065 2.06844 2.66066 2.06844 2.72270 2.72272 2.67521 2.06881 2.67518 2.06881 2.06868 2.06869 2.07254 2.14782 2.06272 2.07247 2.14784 2.06278 2.03687 2.12116 2.12123 2.11350 2.10236 2.06647 2.11358 2.10229 2.06646 2.12630 2.12632 2.02794 2.10923 2.10245 2.07099 2.10922 2.10243 2.07102 2.10320 2.05593 2.12396 2.10321 2.05601 2.12387 2.17152 2.17148 1.93674 2.10232 2.08324 2.09763 2.10228 2.08324 2.09766 2.08441 2.10019 2.09839 2.08444 2.10018 2.09836 3.21970 3.21959 3.14407 3.13931 0.48565 -2.56224 -2.67180 0.56349 -0.12865 3.05809 3.02802 -0.06843 -3.08291 0.09350 0.04291 -3.06387 -0.48575 2.56214 2.67169 -0.56360 0.12887 -3.05792 -3.02780 0.06860 3.08282 -0.09355 -0.04301 3.06380 3.04402 -0.00037 0.00065 -3.04373 2.99197 -0.22606 -0.19386 2.87130 0.04004 -3.11599 -3.05760 0.06955 -2.99208 0.22595 0.19380 -2.87136 -0.04016 3.11597 3.05744 -0.06962 0.01142 -3.13058 3.11881 -0.02319 -0.01146 3.13058 -3.11889 0.02315 0.01534 3.13575 -3.11123 0.00917 -0.01537 -3.13572 3.11112 -0.00923 -0.04113 3.12163 3.10087 -0.01956 0.04123 -3.12158 -3.10081 0.01956 0.00004 0.00047 0.00047 0.00014 -0.00002 0.00002 0.00014 -0.00002 0.00002 0.00039 -0.00012 -0.00002 -0.00012 -0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00006 -0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00011 0.00006 0.00005 0.00004 0.00004 -0.00009 0.00004 0.00004 -0.00009 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00007 0.00007 -0.00013 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00007 0.00009 -0.00011 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00010 -0.00006 0.00006 -0.00010 0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00017 0.00000 0.00000 0.00003 -0.00001 0.00014 0.00003 -0.00001 0.00014 0.00050 -0.00018 0.00002 -0.00018 0.00002 -0.00012 -0.00009 -0.00012 -0.00009 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00002 -0.00006 -0.00001 -0.00002 -0.00002 -0.00005 0.00028 -0.00022 -0.00005 0.00028 -0.00022 -0.00032 0.00018 0.00018 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00001 -0.00002 -0.00001 0.00002 0.00013 0.00018 -0.00030 0.00013 0.00018 -0.00030 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00037 0.00037 -0.00053 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00031 -0.00027 0.00092 -0.00096 0.00103 0.00052 0.00126 0.00075 -0.00053 -0.00059 -0.00075 -0.00082 0.00070 0.00021 0.00094 0.00045 -0.00103 -0.00051 -0.00126 -0.00075 0.00052 0.00058 0.00075 0.00081 -0.00070 -0.00021 -0.00094 -0.00045 0.00204 -0.00152 0.00153 -0.00203 0.00014 -0.00007 0.00021 0.00000 0.00030 0.00044 0.00024 0.00038 -0.00014 0.00007 -0.00020 0.00001 -0.00030 -0.00044 -0.00024 -0.00038 -0.00054 -0.00053 -0.00005 -0.00004 0.00054 0.00053 0.00006 0.00004 0.00013 -0.00004 -0.00001 -0.00018 -0.00013 0.00004 0.00001 0.00018 -0.00001 0.00016 -0.00002 0.00015 0.00001 -0.00016 0.00002 -0.00015 -0.00001 0.00052 0.00052 0.00035 -0.00003 -0.00012 0.00034 -0.00003 -0.00012 0.00018 -0.00021 -0.00009 -0.00022 -0.00010 0.00015 -0.00004 0.00015 -0.00003 0.00001 0.00006 0.00001 0.00006 -0.00013 -0.00013 0.00005 0.00004 0.00004 0.00004 0.00007 0.00007 -0.00009 0.00005 0.00006 -0.00009 0.00005 0.00006 -0.00021 0.00019 0.00016 0.00006 0.00013 -0.00020 0.00006 0.00013 -0.00020 -0.00002 -0.00003 -0.00029 -0.00009 -0.00038 0.00045 -0.00010 -0.00038 0.00045 -0.00016 0.00026 -0.00011 -0.00016 0.00026 -0.00011 -0.00023 -0.00022 0.00044 -0.00002 0.00012 -0.00010 -0.00002 0.00012 -0.00009 0.00010 -0.00007 -0.00004 0.00010 -0.00007 -0.00004 0.00037 0.00086 0.00026 -0.00073 -0.00008 -0.00186 0.00151 -0.00027 0.00146 0.00169 -0.00006 0.00018 -0.00205 -0.00121 -0.00047 0.00037 0.00008 0.00186 -0.00150 0.00029 -0.00146 -0.00167 0.00004 -0.00018 0.00203 0.00120 0.00047 -0.00036 0.00091 0.00095 -0.00094 -0.00090 0.00226 -0.00276 0.00203 -0.00299 0.00024 -0.00033 0.00047 -0.00010 -0.00225 0.00276 -0.00205 0.00297 -0.00025 0.00032 -0.00045 0.00011 0.00032 0.00088 -0.00051 0.00005 -0.00033 -0.00089 0.00050 -0.00006 -0.00039 -0.00099 0.00020 -0.00040 0.00039 0.00099 -0.00020 0.00040 0.00011 0.00071 -0.00045 0.00015 -0.00011 -0.00070 0.00046 -0.00014 0.00016 0.00051 0.00051 0.00038 -0.00004 0.00002 0.00037 -0.00004 0.00002 0.00068 -0.00039 -0.00007 -0.00039 -0.00008 0.00003 -0.00012 0.00003 -0.00012 -0.00004 0.00002 -0.00004 0.00002 -0.00018 -0.00018 -0.00002 0.00002 -0.00002 0.00002 0.00005 0.00005 -0.00014 0.00033 -0.00016 -0.00014 0.00032 -0.00016 -0.00053 0.00037 0.00035 0.00002 0.00019 -0.00022 0.00002 0.00019 -0.00022 -0.00005 -0.00005 -0.00027 0.00004 -0.00020 0.00015 0.00004 -0.00020 0.00015 -0.00012 0.00019 -0.00007 -0.00012 0.00019 -0.00007 0.00016 0.00017 -0.00008 -0.00002 0.00010 -0.00009 -0.00002 0.00010 -0.00008 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00006 0.00059 0.00118 -0.00169 0.00095 -0.00134 0.00278 0.00048 0.00093 0.00110 -0.00081 -0.00064 -0.00135 -0.00100 0.00047 0.00082 -0.00095 0.00135 -0.00276 -0.00047 -0.00093 -0.00109 0.00080 0.00063 0.00134 0.00099 -0.00047 -0.00081 0.00295 -0.00057 0.00059 -0.00293 0.00240 -0.00283 0.00224 -0.00299 0.00054 0.00011 0.00070 0.00027 -0.00240 0.00283 -0.00225 0.00298 -0.00054 -0.00011 -0.00069 -0.00027 -0.00022 0.00035 -0.00056 0.00000 0.00021 -0.00036 0.00056 -0.00001 -0.00026 -0.00103 0.00019 -0.00058 0.00026 0.00103 -0.00018 0.00058 0.00010 0.00087 -0.00048 0.00029 -0.00010 -0.00086 0.00048 -0.00029 2.40302 2.26278 2.26278 2.80614 2.70594 2.68694 2.80616 2.70590 2.68693 2.65162 2.82136 2.67439 2.82134 2.67442 2.66379 2.06369 2.66381 2.06371 2.66061 2.06846 2.66061 2.06847 2.72252 2.72253 2.67520 2.06884 2.67516 2.06884 2.06873 2.06874 2.07240 2.14815 2.06255 2.07232 2.14816 2.06262 2.03634 2.12154 2.12157 2.11352 2.10256 2.06625 2.11360 2.10248 2.06624 2.12625 2.12627 2.02767 2.10926 2.10225 2.07114 2.10925 2.10224 2.07117 2.10307 2.05612 2.12389 2.10309 2.05620 2.12380 2.17168 2.17165 1.93666 2.10230 2.08334 2.09754 2.10226 2.08335 2.09758 2.08446 2.10017 2.09835 2.08449 2.10016 2.09832 3.21977 3.22018 3.14525 3.13762 0.48660 -2.56359 -2.66902 0.56397 -0.12772 3.05919 3.02721 -0.06906 -3.08426 0.09250 0.04338 -3.06305 -0.48670 2.56349 2.66893 -0.56407 0.12793 -3.05901 -3.02700 0.06924 3.08415 -0.09257 -0.04348 3.06299 3.04697 -0.00094 0.00124 -3.04667 2.99437 -0.22889 -0.19162 2.86831 0.04058 -3.11588 -3.05690 0.06982 -2.99448 0.22878 0.19155 -2.86838 -0.04070 3.11585 3.05675 -0.06988 0.01120 -3.13022 3.11825 -0.02318 -0.01125 3.13022 -3.11833 0.02314 0.01509 3.13472 -3.11105 0.00859 -0.01511 -3.13469 3.11093 -0.00865 -0.04103 3.12250 3.10039 -0.01926 0.04114 -3.12245 -3.10033 0.01928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000076 0.008822 0.002547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980826e-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 R29 R30 1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 9 19 20 6 7 10 6 8 11 14 9 12 9 13 15 21 16 22 17 23 18 24 19 20 17 25 18 26 27 28 1.2715 1.1971 1.1971 1.4847 1.4319 1.4219 1.4848 1.4319 1.4219 1.4028 1.4932 1.4153 1.4932 1.4153 1.4096 1.0921 1.4096 1.0921 1.408 1.0946 1.408 1.0946 1.4408 1.4408 1.4157 1.0948 1.4156 1.0948 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-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 = 0.0004|-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 = -0.0001|-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 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 6 6 7 6 6 8 4 4 5 4 4 9 5 5 9 1 1 7 4 4 15 5 5 16 7 7 17 8 8 18 6 6 19 10 10 17 11 11 18 12 12 15 13 13 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 10 8 11 11 5 14 14 9 12 12 9 13 13 7 8 8 15 21 21 16 22 22 17 23 23 18 24 24 19 20 20 17 25 25 18 26 26 15 27 27 16 28 28 118.748 123.0611 118.1849 118.7435 123.0621 118.1884 116.7041 121.5338 121.5373 121.0947 120.4564 118.3999 121.0992 120.4522 118.3995 121.8279 121.8293 116.1925 120.8498 120.4617 118.6592 120.8493 120.4606 118.6608 120.5042 117.7963 121.6941 120.5052 117.8007 121.6887 124.419 124.4167 110.967 120.454 119.3609 120.1851 120.4518 119.361 120.1872 119.4279 120.3321 120.2288 119.4297 120.3317 120.2274 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 2 3 2 19 20 19 14 14 14 11 10 11 -1 -1 -2 184.4755 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 184.4688 180.142 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 7 7 10 10 6 6 10 10 6 6 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 12 12 4 4 9 9 5 5 13 13 5 5 9 9 4 4 21 21 5 5 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 14 14 14 14 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 14 5 14 9 12 9 12 15 21 15 21 4 14 4 14 9 13 9 13 16 22 16 22 19 20 19 20 1 8 1 8 17 23 17 23 1 7 1 7 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 12 27 12 27 13 28 13 27.8258 -146.8058 -153.0828 32.2857 -7.371 175.2156 173.4929 -3.9205 -176.6378 5.3571 2.4584 -175.5466 -27.8315 146.7998 153.0766 -32.2921 7.3835 -175.2059 -173.4799 3.9307 176.6325 -5.3603 -2.4642 175.543 174.4095 -0.021 0.0373 -174.3932 171.4273 -12.9521 -11.1074 164.5132 2.2942 -178.5332 -175.1878 3.9847 -171.4337 12.9458 11.1039 -164.5166 -2.3009 178.5317 175.1786 -3.9888 0.6543 -179.3688 178.6946 -1.3284 -0.6566 179.3688 -178.699 1.3263 0.8792 179.6651 -178.2605 0.5254 -0.8807 -179.6633 178.2538 -0.5288 -2.3566 178.8563 177.6666 -1.1205 2.3625 -178.8535 -177.6631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 0 248.19469999999984 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,14,4,5,7,8,6,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:28O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;s4s5;s4;s5;s1s7s8;s4;s5;s7;s8;s6;s10;s11;s12s15;s13s16;s2s14;s3s14;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.729834 0.000000 6.729607 4.295853 0.000000 3.610855 4.953764 3.722058 0.000000 3.610839 3.722156 4.953727 2.487401 0.000000 4.005575 3.535419 3.535375 1.481765 1.481767 0.000000 2.382732 5.894360 4.893826 1.413091 2.871564 2.476890 0.000000 2.382737 4.894022 5.894271 2.871574 1.413084 2.476903 2.512298 0.000000 1.210226 5.802708 5.802521 2.521263 2.521254 2.853495 1.497402 1.497416 0.000000 4.797785 5.654942 3.386720 1.398192 3.718864 2.529505 2.428620 4.229896 3.798362 0.000000 4.797772 3.386704 5.654967 3.718869 1.398196 2.529500 4.229904 2.428610 3.798363 4.774068 0.000000 2.889887 7.210536 5.580979 2.435935 4.242895 3.768006 1.396441 3.760217 2.502935 2.806020 5.571061 0.000000 2.889905 5.581252 7.210475 4.242883 2.435935 3.768021 3.760198 1.396437 2.502946 5.571016 2.806016 4.851781 0.000000 5.111929 2.590734 2.590739 2.495792 2.495791 1.359958 3.635661 3.635681 4.047348 3.095872 3.095847 4.827441 4.827481 0.000000 5.062128 7.023541 4.338752 2.423478 4.851443 3.802898 2.793114 5.063739 4.287973 1.402012 5.988888 2.421176 6.349382 4.442231 0.000000 5.062135 4.338851 7.023576 4.851444 2.423492 3.802907 5.063749 2.793114 4.287989 5.988868 1.402018 6.349431 2.421179 4.442240 7.101075 0.000000 4.284297 7.699747 5.343118 2.806030 5.066626 4.285704 2.421042 4.882255 3.789673 2.428413 6.328893 1.400973 6.056074 5.153292 1.395482 7.263214 0.000000 4.284318 5.343365 7.699750 5.066619 2.806045 4.285725 4.882252 2.421046 3.789693 6.328851 2.428418 6.056097 1.400980 5.153336 7.263179 1.395484 7.154783 0.000000 5.917708 1.155888 3.407563 3.832524 2.956119 2.462591 4.841729 4.175331 4.923429 4.507873 2.983562 6.123508 5.088514 1.434951 5.870320 4.180402 6.557799 5.088409 0.000000 5.917629 3.407517 1.155889 2.956106 3.832518 2.462585 4.175261 4.841713 4.923366 2.983631 4.507878 5.088402 6.123514 1.434955 4.180396 5.870345 5.088312 6.557831 2.391901 0.000000 5.751251 5.356490 2.864752 2.169325 4.070374 2.778069 3.424644 4.869170 4.684063 1.090880 4.894556 3.896652 6.190385 2.940124 2.157511 6.206322 3.410334 6.763870 4.253516 2.585796 0.000000 5.751254 2.864480 5.356577 4.070427 2.169351 2.778085 4.869224 3.424654 4.684088 4.894623 1.090885 6.190485 3.896654 2.940075 6.206419 2.157498 6.763982 3.410330 2.585583 4.253538 4.768885 0.000000 2.615609 7.996456 6.560870 3.424441 4.881174 4.631599 2.156936 4.107622 2.701221 3.900261 6.199511 1.094286 4.979673 5.731845 3.416960 6.798270 2.173119 6.286842 6.954568 6.060587 4.990927 6.935881 0.000000 2.615656 6.561190 7.996379 4.881171 3.424445 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8.273376 2.160646 8.090254 1.090466 6.060393 7.629657 7.835697 4.308796 7.067094 2.500954 9.272660 2.491691 8.981868 0.000000 0.4446345 0.3725933 0.2255918 -9.98593 -9.97026 -9.97024 -9.95731 -9.95729 -9.94360 -9.94359 -9.93901 -9.93900 -9.93728 -9.93727 -9.93601 -9.93600 -9.93558 -9.93558 -1.00376 -0.88470 -0.87393 -0.84879 -0.81877 -0.79627 -0.74915 -0.72104 -0.71891 -0.71236 -0.65364 -0.62183 -0.59666 -0.57158 -0.57110 -0.55447 -0.52613 -0.50136 -0.49760 -0.45301 -0.44746 -0.44040 -0.43740 -0.41801 -0.41330 -0.41055 -0.40378 -0.39335 -0.38730 -0.36196 -0.36181 -0.35722 -0.34466 -0.34444 -0.33722 -0.33227 -0.33154 -0.32741 -0.32143 -0.31514 -0.30194 -0.26295 -0.26123 -0.25671 -0.24769 -0.22779 -0.14498 -0.11090 -0.06658 -0.06099 -0.05224 -0.04572 -0.01120 -0.01064 0.00508 0.06725 0.07255 0.07576 0.08434 0.08468 0.10017 0.10121 0.11873 0.12278 0.12359 0.13059 0.14204 0.14404 0.16696 0.17449 0.18352 0.18608 0.19544 0.20383 0.20457 0.21717 0.22876 0.22994 0.23792 0.24381 0.25480 0.25757 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-15.6133 -1.5545 -0.1543 -0.0485 3.6448 0.7954 74.0305 -21.3803 -0.5524 81.0149 -52.1529 0.2808 -14.4345 -46.5689 -0.3147 -2961.3321 -2994.9282 -462.5178 -0.5134 5.0775 1.4749 96.3202 5.5749 44.4309 -1076.8880 -646.9715 -578.9498 87.1884 1.4239 -0.1155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,14,4,5,7,8,6,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:28O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;s4s5;s4;s5;s1s7s8;s4;s5;s7;s8;s6;s10;s11;s12s15;s13s16;s2s14;s3s14;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.213932 0.000000 7.213454 4.235876 0.000000 3.704017 5.045592 3.840436 0.000000 3.704049 3.840706 5.045566 2.527903 0.000000 4.178332 3.647736 3.647661 1.484746 1.484758 0.000000 2.418489 6.070902 5.110110 1.431943 2.908532 2.509986 0.000000 2.418496 5.110458 6.070613 2.908462 1.431926 2.509925 2.535271 0.000000 1.271538 6.099301 6.098908 2.547290 2.547323 2.922019 1.493209 1.493198 0.000000 4.866259 5.691410 3.371525 1.421857 3.816950 2.555288 2.448558 4.310368 3.828028 0.000000 4.866298 3.371860 5.691610 3.816934 1.421855 2.555309 4.310409 2.448586 3.828059 4.963549 0.000000 2.850534 7.379260 5.787702 2.471419 4.314128 3.814075 1.415265 3.813543 2.498579 2.822351 5.702343 0.000000 2.850546 5.788058 7.378982 4.314088 2.471366 3.814011 3.813563 1.415281 2.498579 5.702352 2.822333 4.946290 0.000000 5.450892 2.635933 2.635950 2.520118 2.520173 1.402814 3.737567 3.737526 4.231863 3.066782 3.066909 4.923632 4.923576 0.000000 5.086397 7.072350 4.349125 2.462556 4.962429 3.840508 2.821997 5.155503 4.311585 1.409603 6.199388 2.438249 6.501079 4.439193 0.000000 5.086441 4.349533 7.072504 4.962427 2.462555 3.840528 5.155550 2.822059 4.311623 6.199420 1.409612 6.501069 2.438258 4.439299 7.342652 0.000000 4.258154 7.816992 5.472515 2.856274 5.172100 4.338842 2.451172 4.965350 3.799848 2.452331 6.520720 1.407956 6.193671 5.212374 1.415662 7.483848 0.000000 4.258169 5.472877 7.816883 5.172060 2.856215 4.338789 4.965366 2.451200 3.799851 6.520731 2.452296 6.193649 1.407959 5.212357 7.483847 1.415643 7.354822 0.000000 6.309830 1.197140 3.389801 3.869165 2.994804 2.515680 4.956176 4.306258 5.140293 4.499418 2.908779 6.233392 5.206781 1.440790 5.878926 4.138781 6.627177 5.143625 0.000000 6.309630 3.389723 1.197140 2.994678 3.869190 2.515663 4.306148 4.956027 5.140128 2.908582 4.499581 5.206697 6.233241 1.440801 4.138583 5.879054 5.143526 6.627121 2.374324 0.000000 5.840392 5.341700 2.703379 2.188352 4.178155 2.803756 3.446842 4.958383 4.723430 1.092125 5.105536 3.913611 6.332742 2.857937 2.157862 6.438382 3.431231 6.973556 4.200137 2.396565 0.000000 5.840418 2.703612 5.342094 4.178109 2.188344 2.803767 4.958392 3.446855 4.723442 5.105490 1.092131 6.332697 3.913601 2.858105 6.438295 2.157893 6.973496 3.431220 2.396764 4.200412 5.011237 0.000000 2.487558 8.181175 6.807274 3.446934 4.916029 4.663157 2.155423 4.119172 2.659566 3.916401 6.281846 1.094571 5.023718 5.838275 3.443559 6.895235 2.190839 6.367500 7.075893 6.206991 5.007688 7.030781 0.000000 2.487652 6.807669 8.180861 4.916073 3.446928 4.663151 4.119281 2.155488 2.659650 6.281944 3.916387 5.023822 1.094573 5.838254 6.895351 3.443526 6.367631 2.190786 6.207106 7.075750 7.030903 5.007682 4.860244 0.000000 6.159703 7.706378 4.525207 3.447897 5.925329 4.719857 3.916413 6.215102 5.404953 2.167666 7.091835 3.432584 7.564383 5.119243 1.094767 8.285455 2.181994 8.504306 6.535086 4.571318 2.470263 7.220474 4.356534 7.976646 0.000000 6.159746 4.525619 7.706659 5.925325 3.447899 4.719885 6.215139 3.916475 5.404988 7.091863 2.167677 7.564355 3.432603 5.119381 8.285442 1.094769 8.504286 2.182001 4.571537 6.535287 7.220564 2.470304 7.976508 4.356496 9.186073 0.000000 4.917444 8.891028 6.325803 3.950909 6.237216 5.433088 3.444109 5.934895 4.673069 3.443608 7.589100 2.176568 7.093300 6.280344 2.182407 8.510059 1.094701 8.304749 7.700919 6.117600 4.330959 8.058056 2.535914 7.156540 2.517305 9.538390 0.000000 4.917445 6.326177 8.890911 6.237181 3.950852 5.433036 5.934907 3.444133 4.673063 7.589123 3.443575 7.093272 2.176568 6.280324 8.510071 2.182377 8.304752 1.094703 6.117697 7.700857 8.058133 4.330955 7.156395 2.535823 9.538430 2.517299 9.214432 0.000000 0.4284434 0.3719999 0.2106802 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 8416 LenP2D= 28412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.923471881733 -835.330749731858 0.592722149875 -835.782210401552 -0.451460669694 -836.039512672393 -0.257302270841 -836.158494980157 -0.118982307764 -836.169205396509 -0.010710416352 -836.172895878050 -0.003690481541 -836.173668993263 -0.000773115214 -836.173725691478 -0.000056698215 -836.173739096241 -0.000013404763 -836.173649168141 0.000089928099 -836.173648910544 0.000000257598 -836.173649549379 -0.000000638835 -836.173649599451 -0.000000050072 -836.173649651234 -0.000000051783 -836.173649656939 -0.000000005705 -836.173649657100 -0.000000000161 -836.173649657133 -0.000000000032 -836.173649657169 -0.000000000037 -836.173649657 19 8.330207076782e+02 -4.626012557219e+03 1.616036176462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.59408674e-04 1.37609544e+00 -1.65906511e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000511769 0.066940696 0.048067605 -0.073405762 -0.048437369 0.018063092 0.073042037 -0.049168152 0.017540593 -0.009830349 -0.006913786 0.001302795 0.009753678 -0.006998655 0.001228280 0.000113699 0.029560888 -0.009179257 -0.007617002 0.002496397 0.003138065 0.007702645 0.002390454 0.003069067 -0.000462230 -0.058822518 -0.043046082 0.006808271 -0.009361458 -0.003017920 -0.006928419 -0.009287895 -0.002969019 0.004896014 0.010699337 0.003383216 -0.004766888 0.010735620 0.003416159 -0.000113273 -0.026264448 0.004219530 0.007014613 -0.009399921 -0.007041879 -0.007172390 -0.009306067 -0.006981655 0.007381413 0.010296535 0.002825719 -0.007249431 0.010368017 0.002881903 0.067113599 0.045615463 -0.016840442 -0.066770852 0.046290604 -0.016365018 -0.000183012 -0.001621307 -0.000276131 0.000166166 -0.001619417 -0.000276205 -0.001645884 0.000141632 0.000325635 0.001648552 0.000127676 0.000313512 0.001645795 -0.000763901 -0.001350527 -0.001662511 -0.000745504 -0.001339503 0.002615744 0.001511074 -0.000555237 -0.002605994 0.001536003 -0.000536296 0.073405762 0.023249849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.190605086194 -836.191699866158 -0.001094779963 -836.191703850188 -0.000003984030 -836.191705876306 -0.000002026119 -836.191714601046 -0.000008724740 -836.191750668548 -0.000036067501 -836.191750752047 -0.000000083499 -836.191750788174 -0.000000036127 -836.191750971052 -0.000000182878 -836.191750994453 -0.000000023401 -836.191750995925 -0.000000001472 -836.191750996123 -0.000000000198 -836.191750996148 -0.000000000025 -836.191750996174 -0.000000000025 -836.191750996 14 8.319377764874e+02 -4.589238666530e+03 1.598303035566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774376 -14.042873 -14.042870 -10.010840 -10.007513 -9.994532 -9.978895 -9.978873 -9.965098 -9.965083 -9.950830 -9.950822 -9.943727 -9.943719 -9.942988 -9.942986 -9.941832 -9.941827 -9.938738 -9.938732 -0.968030 -0.872642 -0.858995 -0.840993 -0.813435 -0.789752 -0.746951 -0.718972 -0.717448 -0.711026 -0.656608 -0.620019 -0.597742 -0.570765 -0.570624 -0.552500 -0.523741 -0.499340 -0.497532 -0.449072 -0.447477 -0.439851 -0.438202 -0.417302 -0.410364 -0.406833 -0.403738 -0.386431 -0.383910 -0.365047 -0.361153 -0.351229 -0.344110 -0.340552 -0.336584 -0.332474 -0.326165 -0.326077 -0.319061 -0.311683 -0.303726 -0.261822 -0.259502 -0.259260 -0.243528 -0.227785 -0.158106 -0.116914 -0.075823 -0.066638 -0.066067 -0.046747 -0.027375 -0.012517 -0.006328 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85913 0.97741 0.86920 1.34963 1.03739 0.97222 0.42054 0.23469 0.32649 1.16047 0.82956 0.95674 0.77507 0.97107 0.89113 0.83009 0.17020 0.18531 0.21791 1.16047 0.82956 0.95674 0.77507 0.96920 0.89344 0.82966 0.17058 0.18480 0.21803 1.17432 0.81376 0.74789 0.49654 0.90001 0.90907 0.80054 -0.10247 -0.14758 0.15613 1.17432 0.81376 0.74789 0.49655 0.90069 0.90881 0.80011 -0.10284 -0.14828 0.15713 1.17443 0.81367 0.75683 0.53241 0.92889 0.90209 0.73011 -0.14841 -0.09572 0.20665 1.17434 0.81373 0.75040 0.49901 0.91624 0.90055 0.79369 -0.00387 -0.22125 0.15502 1.17434 0.81373 0.75040 0.49901 0.91616 0.90088 0.79345 -0.00391 -0.22180 0.15560 1.17455 0.81363 0.78381 0.39500 0.93844 0.83570 0.71813 0.41518 0.09490 0.16350 1.17438 0.81394 0.75561 0.55834 0.89984 0.93758 0.77608 0.01340 0.19803 0.21290 1.17438 0.81394 0.75560 0.55835 0.89993 0.93797 0.77560 0.01267 0.19796 0.21371 1.17439 0.81396 0.75594 0.57701 0.90645 0.94827 0.75322 0.05884 0.19414 0.20996 1.17439 0.81396 0.75594 0.57702 0.90691 0.94830 0.75271 0.05858 0.19410 0.21027 1.17421 0.81403 0.74169 0.42056 0.84880 0.91299 0.88728 -0.01822 -0.13736 0.19750 1.17443 0.81409 0.75839 0.54135 0.93190 0.90279 0.76542 0.12673 0.01797 0.21081 1.17443 0.81409 0.75839 0.54135 0.93259 0.90276 0.76476 0.12826 0.01645 0.21080 1.17442 0.81411 0.75735 0.54701 0.93686 0.90576 0.75876 0.11544 0.02289 0.19391 1.17442 0.81411 0.75735 0.54700 0.93680 0.90627 0.75831 0.11337 0.02426 0.19459 1.17456 0.81356 0.78076 0.35653 0.88498 0.84636 0.80243 0.18502 0.20869 0.21012 1.17456 0.81356 0.78076 0.35654 0.88389 0.84776 0.80212 0.18575 0.20768 0.21039 0.51406 0.21788 0.51405 0.21788 0.50912 0.19537 0.50912 0.19537 0.51399 0.24008 0.51399 0.24008 0.51414 0.23889 0.51414 0.23889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C C C C C H H H H H H H H -0.179244 0.012439 0.012445 0.251788 0.251846 0.199058 0.222141 0.222140 -0.332823 -0.340085 -0.340094 -0.392173 -0.392178 0.158530 -0.243885 -0.243888 -0.226491 -0.226466 -0.263007 -0.263009 0.268068 0.268065 0.295514 0.295507 0.245927 0.245932 0.246974 0.246971 0.00000 1.71624725e-03 1.30285672e+00 -1.31588269e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0044 3.3115 -3.3446 4.7067 -94.6431 -138.0153 -116.8231 -0.2087 -0.0622 3.8001 21.8507 -21.5215 -0.3292 -0.2087 -0.0622 3.8001 0.9278 70.5724 1.0774 -0.5092 79.8740 -37.4396 0.2725 -9.6632 -35.6753 -0.3125 -3003.9175 -3409.9246 -310.8598 -1.4577 4.7460 0.2290 61.4191 6.2695 27.7955 -1142.9277 -669.0639 -575.5704 74.0824 1.5861 0.0553 0 -836.191751 7.782E-9 1.238E-4 16.2454746,-16.000705,-0.2447696,-0.1551622,-0.0462731,2.8253165 C01 [X(C17H8N2O1)] 0.0017162 1.3028567 -1.3158827 @ 0.000000811 0.000062355 -0.000033858 -0.000344969 -0.000314480 0.000058098 0.000335481 -0.000322923 0.000052459 0.000054990 0.000034620 0.000017462 -0.000055706 0.000035951 0.000018631 0.000002694 0.000180331 0.000037617 -0.000063589 0.000008146 -0.000084518 0.000063419 0.000007713 -0.000085149 -0.000000308 -0.000150344 0.000050184 0.000048663 0.000031616 -0.000068281 -0.000047930 0.000032086 -0.000067344 -0.000032175 0.000010182 0.000025697 0.000034899 0.000010321 0.000025598 -0.000004570 -0.000346211 0.000217405 0.000002370 -0.000015793 0.000022537 -0.000003187 -0.000013683 0.000023073 -0.000045383 -0.000017276 0.000021578 0.000045179 -0.000017079 0.000020705 0.000413109 0.000302766 -0.000105961 -0.000405663 0.000315047 -0.000096909 -0.000021345 0.000054325 -0.000003434 0.000021145 0.000054262 -0.000003782 0.000016193 0.000005745 0.000006476 -0.000014948 0.000006541 0.000006471 0.000012474 0.000009916 -0.000002500 -0.000012445 0.000011829 -0.000002779 0.000008035 0.000011041 -0.000024886 -0.000007245 0.000012997 -0.000024590 248.19469999999984 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,14,4,5,7,8,6,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:28O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;s4s5;s4;s5;s1s7s8;s4;s5;s7;s8;s6;s10;s11;s12s15;s13s16;s2s14;s3s14;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000265923 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C17H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,14,4,5,7,8,6,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:28O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;s4s5;s4;s5;s1s7s8;s4;s5;s7;s8;s6;s10;s11;s12s15;s13s16;s2s14;s3s14;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9950.inp" -scrdir="/scratch/" chk=000265923-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 000265923 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000415 0.000124 0.006278 0.002010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.8061830199 216 512 216 66 66 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,14,4,5,7,8,6,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:28O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;s4s5;s4;s5;s1s7s8;s4;s5;s7;s8;s6;s10;s11;s12s15;s13s16;s2s14;s3s14;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.213932 0.000000 7.213453 4.235875 0.000000 3.704017 5.045592 3.840436 0.000000 3.704049 3.840706 5.045566 2.527903 0.000000 4.178331 3.647736 3.647661 1.484745 1.484758 0.000000 2.418488 6.070901 5.110110 1.431943 2.908532 2.509986 0.000000 2.418496 5.110458 6.070612 2.908462 1.431926 2.509924 2.535270 0.000000 1.271538 6.099300 6.098907 2.547290 2.547322 2.922019 1.493208 1.493198 0.000000 4.866258 5.691409 3.371525 1.421857 3.816950 2.555287 2.448558 4.310368 3.828028 0.000000 4.866298 3.371860 5.691609 3.816933 1.421855 2.555308 4.310408 2.448587 3.828058 4.963548 0.000000 2.850534 7.379259 5.787702 2.471420 4.314127 3.814075 1.415266 3.813542 2.498580 2.822351 5.702343 0.000000 2.850546 5.788058 7.378981 4.314087 2.471366 3.814011 3.813563 1.415281 2.498578 5.702351 2.822333 4.946290 0.000000 5.450892 2.635933 2.635950 2.520117 2.520173 1.402814 3.737567 3.737525 4.231862 3.066782 3.066909 4.923631 4.923575 0.000000 5.086396 7.072349 4.349125 2.462556 4.962429 3.840508 2.821997 5.155503 4.311585 1.409603 6.199387 2.438249 6.501078 4.439193 0.000000 5.086441 4.349533 7.072504 4.962427 2.462555 3.840528 5.155550 2.822059 4.311622 6.199420 1.409613 6.501069 2.438257 4.439299 7.342652 0.000000 4.258153 7.816992 5.472515 2.856274 5.172099 4.338841 2.451172 4.965349 3.799848 2.452331 6.520719 1.407956 6.193671 5.212373 1.415662 7.483848 0.000000 4.258168 5.472878 7.816882 5.172060 2.856215 4.338788 4.965366 2.451200 3.799850 6.520730 2.452297 6.193649 1.407958 5.212357 7.483846 1.415644 7.354821 0.000000 6.309830 1.197139 3.389800 3.869165 2.994805 2.515681 4.956176 4.306259 5.140293 4.499418 2.908778 6.233392 5.206781 1.440791 5.878926 4.138781 6.627177 5.143625 0.000000 6.309630 3.389723 1.197139 2.994677 3.869191 2.515664 4.306147 4.956026 5.140128 2.908581 4.499581 5.206697 6.233241 1.440801 4.138582 5.879055 5.143525 6.627121 2.374325 0.000000 5.840392 5.341700 2.703379 2.188352 4.178156 2.803756 3.446842 4.958383 4.723430 1.092125 5.105535 3.913611 6.332742 2.857937 2.157861 6.438382 3.431231 6.973556 4.200137 2.396565 0.000000 5.840418 2.703613 5.342094 4.178108 2.188343 2.803767 4.958391 3.446854 4.723442 5.105490 1.092130 6.332697 3.913600 2.858105 6.438295 2.157893 6.973496 3.431220 2.396765 4.200412 5.011237 0.000000 2.487557 8.181175 6.807273 3.446933 4.916029 4.663156 2.155423 4.119172 2.659566 3.916400 6.281845 1.094571 5.023717 5.838275 3.443558 6.895234 2.190838 6.367499 7.075893 6.206991 5.007688 7.030780 0.000000 2.487653 6.807669 8.180860 4.916073 3.446928 4.663151 4.119280 2.155488 2.659650 6.281943 3.916388 5.023822 1.094573 5.838253 6.895351 3.443526 6.367631 2.190785 6.207106 7.075750 7.030903 5.007681 4.860244 0.000000 6.159702 7.706377 4.525207 3.447897 5.925329 4.719857 3.916413 6.215101 5.404953 2.167667 7.091834 3.432584 7.564383 5.119243 1.094767 8.285455 2.181994 8.504305 6.535087 4.571317 2.470263 7.220474 4.356533 7.976646 0.000000 6.159746 4.525619 7.706659 5.925325 3.447899 4.719885 6.215139 3.916476 5.404988 7.091863 2.167678 7.564355 3.432603 5.119381 8.285442 1.094770 8.504286 2.182002 4.571538 6.535288 7.220564 2.470304 7.976508 4.356497 9.186073 0.000000 4.917444 8.891028 6.325803 3.950909 6.237217 5.433088 3.444109 5.934895 4.673070 3.443608 7.589099 2.176569 7.093300 6.280344 2.182408 8.510059 1.094701 8.304749 7.700919 6.117600 4.330959 8.058056 2.535915 7.156541 2.517305 9.538391 0.000000 4.917446 6.326177 8.890911 6.237181 3.950852 5.433036 5.934907 3.444134 4.673063 7.589123 3.443576 7.093272 2.176568 6.280324 8.510071 2.182377 8.304752 1.094703 6.117697 7.700857 8.058134 4.330955 7.156394 2.535823 9.538429 2.517300 9.214433 0.000000 C17H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,19,20,14,4,5,7,8,6,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:28O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;s4s5;s4;s5;s1s7s8;s4;s5;s7;s8;s6;s10;s11;s12s15;s13s16;s2s14;s3s14;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4284434 0.3719999 0.2106803 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= 9316 NPrTT= 49272 LenC2= 8416 LenP2D= 28412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.951638425169 -835.889054954894 0.062583470274 -835.811278171300 0.077776783594 -834.308350940520 1.502927230780 -834.308382188711 -0.000031248191 -833.540784135475 0.767598053236 -832.751262653392 0.789521482083 -825.718825047371 7.032437606021 -834.644628866199 -8.925803818828 -835.399032678755 -0.754403812555 -836.003817335144 -0.604784656390 -835.959143850239 0.044673484905 -836.129920142897 -0.170776292658 -836.189040105595 -0.059119962697 -836.191513101166 -0.002472995572 -836.191698520421 -0.000185419255 -836.191717225131 -0.000018704709 -836.191747849385 -0.000030624255 -836.191751264615 -0.000003415229 -836.191752355235 -0.000001090620 -836.191752454197 -0.000000098962 -836.191752464424 -0.000000010228 -836.191752465340 -0.000000000916 -836.191752465483 -0.000000000142 -836.191752465541 -0.000000000058 -836.191752465528 0.000000000013 -836.191752466 26 8.319377743663e+02 -4.589238808393e+03 1.598303098541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752319. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.14D-14 1.15D-09 XBig12= 1.42D+03 3.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.14D-14 1.15D-09 XBig12= 4.26D+02 7.00D+00. 84 vectors produced by pass 2 Test12= 1.14D-14 1.15D-09 XBig12= 4.25D+00 2.88D-01. 84 vectors produced by pass 3 Test12= 1.14D-14 1.15D-09 XBig12= 4.63D-03 8.77D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.15D-09 XBig12= 1.07D-06 1.05D-04. 23 vectors produced by pass 5 Test12= 1.14D-14 1.15D-09 XBig12= 1.59D-10 1.44D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.15D-09 XBig12= 1.85D-14 1.19D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.15D-09 XBig12= 5.10D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.533 -0.004 269.015 -0.002 6.842 91.039 592.130 -0.019 726.196 -0.013 40.790 168.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2242.300S 2018-02-27T09:43:30.000+01:00 -18.77438 -14.04287 -14.04287 -10.01084 -10.00751 -9.99453 -9.97890 -9.97887 -9.96510 -9.96508 -9.95083 -9.95082 -9.94373 -9.94372 -9.94299 -9.94299 -9.94183 -9.94183 -9.93874 -9.93873 -0.96803 -0.87264 -0.85900 -0.84099 -0.81344 -0.78975 -0.74695 -0.71897 -0.71745 -0.71103 -0.65661 -0.62002 -0.59774 -0.57076 -0.57062 -0.55250 -0.52374 -0.49934 -0.49753 -0.44907 -0.44748 -0.43985 -0.43820 -0.41730 -0.41036 -0.40683 -0.40374 -0.38643 -0.38391 -0.36505 -0.36115 -0.35123 -0.34411 -0.34055 -0.33658 -0.33247 -0.32617 -0.32608 -0.31906 -0.31168 -0.30373 -0.26182 -0.25950 -0.25926 -0.24353 -0.22779 -0.15811 -0.11691 -0.07582 -0.06664 -0.06607 -0.04675 -0.02737 -0.01252 -0.00633 0.05543 0.06256 0.06954 0.08256 0.08330 0.09837 0.10096 0.11097 0.11985 0.12130 0.12318 0.14613 0.14789 0.16464 0.16885 0.17845 0.18638 0.18898 0.19967 0.20248 0.20873 0.22421 0.22448 0.23826 0.24168 0.24740 0.25018 0.26382 0.26699 0.27150 0.27816 0.27996 0.30001 0.30580 0.31371 0.31665 0.32614 0.32667 0.32704 0.33483 0.34279 0.34594 0.35249 0.35658 0.35932 0.36210 0.36720 0.37011 0.37796 0.38009 0.38489 0.38986 0.40948 0.41365 0.42054 0.42134 0.43430 0.44117 0.44396 0.45748 0.46677 0.47669 0.49178 0.49810 0.51163 0.51486 0.52061 0.53299 0.54392 0.55468 0.56578 0.58643 0.58847 0.58991 0.59900 0.60795 0.61627 0.63174 0.63548 0.65163 0.65667 0.68110 0.68608 0.69432 0.73029 0.78941 0.79278 0.79732 0.80422 0.82343 0.83300 0.84343 0.86785 0.90993 0.91153 0.92159 0.94068 0.95406 0.96455 0.96905 0.98113 1.00790 1.01578 1.07404 1.09666 1.11185 1.12242 1.12833 1.13167 1.14365 1.16937 1.19849 1.21385 1.23109 1.26915 1.31002 1.31159 1.37197 1.45149 1.46579 1.66809 22.20445 22.41152 22.44855 22.51045 22.54699 22.54964 22.56243 22.59121 22.61306 22.62170 22.65631 22.65770 22.68212 22.69636 22.70999 22.75572 22.75993 31.45771 31.48017 41.53352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C C C C C C C C C H H H H H H H H -0.179236 0.012441 0.012447 0.251779 0.251836 0.199077 0.222154 0.222148 -0.332843 -0.340098 -0.340108 -0.392182 -0.392180 0.158545 -0.243880 -0.243884 -0.226490 -0.226466 -0.263011 -0.263014 0.268073 0.268072 0.295516 0.295508 0.245925 0.245928 0.246974 0.246970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.179236 0.012441 0.012447 0.251779 0.251836 0.199077 0.222154 0.222148 -0.332843 -0.072025 -0.072036 -0.096666 -0.096672 0.158545 0.002044 0.002044 0.020483 0.020504 -0.263011 -0.263014 0.00000 -1.37249615e-04 -1.31590923e+00 1.30278649e+00 2.84532897e+02 -3.78257912e-03 2.69015452e+02 -1.60817889e-03 6.84164179e+00 9.10393013e+01 -8.3387 -5.7572 0.0007 0.0008 0.0010 4.6265 43.9283 52.5976 83.7926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9280 52.5973 83.7896 85.0950 141.6973 156.3943 159.0219 206.8536 215.6152 242.0721 260.2349 327.4152 333.3306 375.3402 402.3830 416.6631 433.8874 437.0421 446.8221 463.3281 504.9272 564.9640 593.9748 611.1186 621.8246 648.1135 661.1326 672.8287 705.7814 732.6580 736.6558 772.7927 791.3081 829.9175 894.0143 895.4204 906.4503 916.7692 917.9369 979.9744 984.0597 1009.9769 1011.6389 1040.1499 1050.0639 1093.6026 1099.0246 1168.6411 1172.5593 1180.6009 1184.6882 1196.3127 1238.4836 1285.0773 1303.1580 1334.0203 1380.6763 1392.6112 1434.2476 1448.4482 1467.0916 1467.8062 1518.8042 1547.8444 1564.7869 1587.5207 1597.4890 1614.5542 2153.5108 2167.5516 3143.5635 3143.5891 3156.8073 3157.2059 3169.9323 3170.4281 3183.8002 3184.2907 11.2915 7.8900 5.4123 5.9572 7.1948 8.6413 5.5788 6.3660 7.2529 7.0925 6.1798 7.8537 6.4920 6.1883 7.2501 4.2023 6.2528 9.4490 6.1952 4.8997 3.9264 5.9239 7.0676 10.9338 6.9504 7.5173 6.1700 4.7364 3.3399 6.3298 4.4098 1.2193 1.9772 2.5903 3.8178 1.5116 4.4631 2.1143 6.7838 1.3727 1.4132 1.3619 1.3755 2.4297 1.9482 2.2387 3.0758 8.7455 1.7723 1.0878 1.1900 3.0064 1.5590 1.4904 3.7111 2.5215 9.5120 9.6671 2.3147 2.8108 2.7700 2.6166 6.6614 9.5335 6.0937 7.2815 5.8844 7.0232 12.6398 12.6387 1.0866 1.0866 1.0910 1.0911 1.0968 1.0969 1.0970 1.0970 0.0128 0.0129 0.0224 0.0254 0.0851 0.1245 0.0831 0.1605 0.1987 0.2449 0.2466 0.4960 0.4250 0.5137 0.6916 0.4298 0.6936 1.0634 0.7287 0.6197 0.5898 1.1140 1.4691 2.4059 1.5834 1.8604 1.5890 1.2633 0.9802 2.0019 1.4099 0.4290 0.7294 1.0512 1.7978 0.7141 2.1606 1.0470 3.3678 0.7767 0.8063 0.8185 0.8294 1.5488 1.2657 1.5775 2.1889 7.0372 1.4357 0.8933 0.9840 2.5351 1.4089 1.4502 3.7132 2.6438 10.6834 11.0460 2.8054 3.4744 3.5127 3.3215 9.0535 13.4573 8.7910 10.8121 8.8476 10.7868 34.5371 34.9857 6.3266 6.3267 6.4058 6.4078 6.4938 6.4961 6.5514 6.5537 0.0577 5.5148 0.6842 1.4561 2.3455 2.4639 0.8839 1.2190 1.2447 6.0274 0.0084 9.5361 0.2887 0.1443 1.5096 0.6277 3.4390 0.1040 0.1926 2.4486 1.3355 2.8798 3.0375 1.1529 4.3343 2.3900 2.2695 12.7129 46.1716 9.9772 0.5090 1.5390 90.2932 11.2104 2.4100 0.0474 7.0427 1.0804 17.0863 0.9842 5.5864 0.1109 1.5747 0.1306 2.9801 4.2272 1.8150 7.7556 8.0606 1.7904 2.4974 1.1497 0.0042 1.3833 290.1506 34.4571 0.0045 8.7896 0.8010 7.0190 13.2591 0.0660 25.7413 190.8469 3.3515 27.4657 1.4399 0.5166 5.1435 27.3266 1.0751 2.7536 5.5631 0.4512 26.0838 4.6613 13.0834 2.8258 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.05 0.00 0.00 0.03 0.19 0.50 0.03 -0.19 -0.50 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 -0.03 0.03 0.00 0.00 -0.05 0.04 0.04 -0.05 -0.04 -0.04 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