Gaussian 09 GINC-KIMIK2080 CBGUSER 000088789 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1767999999999 0 1 AuxInfo=1/0/N:10,11,14,8,7,9,12,13,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.2,11.2,13.1/rA:28SO1NN2N2NCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s8;s7;s7;s2s3s9;s1s3s5;s1;s7;s8;s8;s10;s10;s10;s11;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20811.inp" -scrdir="/scratch/" chk=000088789.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088789 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 9 13 24 25 8 10 11 15 9 16 17 12 18 19 20 21 22 23 26 27 28 1.7576 1.803 1.2214 1.3928 1.3725 1.3786 1.3946 1.2934 1.293 1.0193 1.0195 1.5299 1.5308 1.5292 1.0973 1.5028 1.0955 1.0976 1.5008 1.0957 1.0954 1.094 1.0952 1.0952 1.0953 1.0934 1.0933 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 6 6 12 5 4 3 3 24 8 8 8 10 10 11 7 7 7 9 9 16 4 4 8 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 1 1 3 1 1 1 26 26 27 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 12 13 13 9 13 24 25 25 10 11 15 11 15 15 9 16 17 16 17 17 8 12 12 18 19 20 19 20 20 21 22 23 22 23 23 3 9 9 3 5 5 26 27 28 27 28 28 98.7653 119.4686 119.4761 121.0553 120.0465 118.9772 107.2496 107.2619 106.406 111.6737 109.7704 109.4081 109.8353 107.9755 108.0919 110.6683 111.058 110.3117 109.8699 108.3786 106.4327 119.7674 123.1907 117.0418 110.5772 111.4431 111.6447 107.7674 106.7501 108.4619 110.7972 110.8382 111.3355 107.6599 108.061 108.0075 128.4149 118.9693 112.6157 118.5316 117.3537 124.1146 110.7719 109.3067 110.4983 108.3937 109.2942 108.5188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 13 13 13 12 12 13 13 6 6 13 13 6 6 12 12 9 5 5 4 4 10 10 10 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 10 10 10 15 15 15 7 7 16 16 17 17 4 4 8 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 5 9 9 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 3 5 26 27 28 24 25 24 25 2 9 2 9 1 5 1 5 13 8 12 1 3 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 12 4 12 4 12 2 3 2 3 -120.0039 59.9969 -65.3148 175.3136 55.9558 -57.4377 56.5272 122.5537 -123.4814 0.1156 -179.9859 -179.8757 0.0227 0.0013 -179.9995 179.9926 -0.0082 0.0233 -179.9769 -0.007 179.9829 -0.0163 62.0924 -175.5971 -57.8386 -175.8448 -53.5343 64.2242 -57.3871 64.9234 -177.3181 173.4272 53.5831 -67.8763 51.4017 -68.4423 170.0982 -66.2504 173.9055 52.446 58.6748 178.1329 -61.6162 -178.1733 -58.7152 61.5357 -60.5936 58.8645 179.1155 -90.0261 90.0022 146.9717 -33.0 31.0568 -148.9149 179.8935 -0.0156 -0.1359 179.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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= 6786 NPrTT= 33746 LenC2= 6194 LenP2D= 20391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.41D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00344 0.00366 0.00378 0.00513 0.01156 0.01250 0.01422 0.01514 0.01959 0.02127 0.02474 0.03020 0.03660 0.04020 0.04323 0.04646 0.04965 0.05418 0.05442 0.05494 0.05569 0.05574 0.05833 0.09294 0.09919 0.10444 0.12886 0.15320 0.15939 0.15956 0.16000 0.16000 0.16004 0.16023 0.16035 0.16052 0.16172 0.16405 0.16989 0.17045 0.21073 0.22095 0.24490 0.24771 0.25013 0.25036 0.25096 0.25610 0.25931 0.27713 0.28136 0.29235 0.29511 0.29746 0.31841 0.32609 0.33951 0.33959 0.34148 0.34175 0.34202 0.34214 0.34218 0.34318 0.34370 0.34430 0.34520 0.34865 0.44419 0.44545 0.44647 0.46218 0.48976 0.49799 0.64166 0.66422 0.90831 RFO step: Lambda=-2.24804403D-07. 1 2 0.00085340 0.00000044 0.00000039 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.42428 3.57017 2.39044 2.69353 2.71554 2.63551 2.66752 2.54157 2.53219 1.94728 1.94740 2.95635 2.92066 2.92141 2.09377 2.84757 2.09251 2.08847 2.79653 2.08977 2.09160 2.08827 2.08970 2.08939 2.09238 2.07497 2.08109 2.07510 1.71400 2.09641 2.06945 2.11733 2.09925 2.07930 1.91553 1.91586 1.93234 1.94448 1.90897 1.87783 1.93721 1.90472 1.88884 1.98547 1.88601 1.90742 1.89910 1.88700 1.89728 2.06794 2.15455 2.06067 1.93066 1.93175 1.95522 1.88391 1.88499 1.87469 1.94386 1.93414 1.93383 1.88378 1.88582 1.88013 2.09862 2.21474 1.96977 2.03037 2.10675 2.14606 1.91518 1.82920 1.91578 1.94417 1.91403 1.94383 -3.14108 0.00478 -1.04747 -3.13682 1.05711 -1.05314 1.07441 2.08813 -2.06750 -0.00360 -3.13447 3.13832 0.00745 -0.00660 3.13061 3.13466 -0.01131 0.01148 3.13426 -0.01519 3.13868 0.00165 1.13110 -3.04133 -0.97954 -3.00391 -0.89316 1.16863 -0.95597 1.15479 -3.06660 -3.10146 1.09447 -0.99733 1.04978 -1.03748 -3.12928 -1.03042 -3.11768 1.07371 1.04386 3.14120 -1.05586 -3.08685 -0.98951 1.09662 -0.99715 1.10019 -3.09686 -1.88359 1.26543 2.29619 -0.83798 0.23844 -2.89572 -3.12442 0.00559 0.00935 3.13936 0.00008 0.00003 0.00009 0.00003 0.00007 -0.00013 0.00003 0.00010 -0.00001 0.00000 0.00001 -0.00007 -0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00010 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00019 0.00008 0.00004 0.00007 -0.00001 0.00005 0.00010 0.00000 -0.00004 0.00002 0.00001 0.00012 0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00013 -0.00004 0.00009 -0.00005 -0.00004 -0.00001 0.00001 -0.00010 -0.00001 0.00008 -0.00002 -0.00006 0.00002 0.00000 -0.00002 -0.00010 -0.00006 -0.00009 -0.00006 0.00016 0.00016 0.00012 0.00002 -0.00014 -0.00005 0.00003 0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00007 -0.00012 0.00005 -0.00003 -0.00003 -0.00004 0.00003 0.00009 -0.00003 0.00043 -0.00049 -0.00006 -0.00006 0.00001 -0.00018 -0.00025 -0.00026 -0.00033 0.00047 -0.00028 0.00055 -0.00020 -0.00039 0.00056 -0.00047 0.00048 0.00026 -0.00036 -0.00002 0.00049 -0.00050 -0.00036 -0.00055 -0.00044 -0.00030 -0.00049 -0.00038 -0.00037 -0.00056 -0.00045 -0.00101 -0.00102 -0.00100 -0.00105 -0.00106 -0.00104 -0.00104 -0.00105 -0.00103 -0.00058 -0.00057 -0.00059 -0.00049 -0.00047 -0.00049 -0.00049 -0.00047 -0.00049 0.00220 0.00188 0.00239 0.00207 0.00214 0.00182 -0.00082 -0.00001 -0.00048 0.00033 0.00025 0.00018 0.00015 0.00005 0.00023 -0.00035 0.00002 0.00022 0.00006 -0.00001 0.00001 -0.00031 -0.00009 0.00001 0.00011 -0.00004 0.00005 -0.00003 -0.00039 -0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00003 -0.00002 0.00003 -0.00005 0.00002 0.00008 -0.00008 -0.00001 -0.00009 -0.00005 -0.00012 -0.00004 0.00005 -0.00008 0.00002 0.00005 0.00014 -0.00015 0.00002 -0.00013 -0.00014 0.00030 -0.00016 0.00016 -0.00002 -0.00006 0.00008 -0.00002 0.00007 -0.00015 -0.00013 0.00008 0.00015 -0.00001 -0.00010 0.00014 -0.00007 0.00007 -0.00004 0.00001 -0.00005 0.00007 -0.00001 -0.00022 0.00013 0.00009 -0.00016 -0.00014 0.00012 0.00004 0.00015 -0.00002 -0.00022 -0.00106 0.00104 0.00116 0.00120 0.00130 0.00126 0.00148 0.00143 0.00002 -0.00017 -0.00016 -0.00035 -0.00054 0.00032 -0.00036 0.00050 -0.00010 -0.00009 0.00022 0.00064 -0.00026 0.00041 0.00001 0.00007 0.00054 0.00015 0.00020 0.00060 0.00021 0.00027 -0.00017 -0.00022 -0.00002 -0.00024 -0.00029 -0.00009 -0.00026 -0.00031 -0.00010 0.00020 0.00030 0.00035 0.00020 0.00031 0.00036 0.00012 0.00022 0.00027 -0.00141 -0.00170 -0.00103 -0.00132 -0.00100 -0.00129 -0.00020 0.00001 0.00011 0.00031 0.00044 0.00027 0.00019 0.00013 0.00023 -0.00030 0.00012 0.00023 0.00002 0.00000 0.00003 -0.00018 -0.00009 0.00004 0.00014 -0.00006 0.00001 -0.00005 -0.00037 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00004 -0.00004 -0.00012 0.00005 0.00001 -0.00006 -0.00013 -0.00006 -0.00011 -0.00014 0.00004 0.00000 0.00000 -0.00002 0.00016 -0.00015 0.00000 -0.00022 -0.00021 0.00021 -0.00022 0.00033 0.00014 0.00006 0.00010 -0.00016 0.00002 -0.00013 -0.00011 0.00010 0.00018 -0.00005 -0.00009 0.00012 -0.00009 0.00008 -0.00003 0.00001 -0.00007 0.00007 0.00002 -0.00015 0.00001 0.00014 -0.00019 -0.00017 0.00008 0.00006 0.00024 -0.00005 0.00021 -0.00155 0.00099 0.00110 0.00121 0.00112 0.00101 0.00122 0.00111 0.00049 -0.00046 0.00039 -0.00056 -0.00092 0.00088 -0.00083 0.00098 0.00016 -0.00044 0.00021 0.00112 -0.00075 0.00004 -0.00053 -0.00038 0.00024 -0.00034 -0.00018 0.00023 -0.00034 -0.00019 -0.00119 -0.00125 -0.00102 -0.00129 -0.00135 -0.00113 -0.00130 -0.00136 -0.00113 -0.00039 -0.00026 -0.00023 -0.00029 -0.00016 -0.00013 -0.00037 -0.00024 -0.00022 0.00079 0.00018 0.00136 0.00075 0.00114 0.00053 -0.00102 -0.00001 -0.00038 0.00064 3.42472 3.57044 2.39063 2.69366 2.71577 2.63521 2.66764 2.54180 2.53221 1.94728 1.94743 2.95616 2.92058 2.92145 2.09391 2.84751 2.09253 2.08842 2.79617 2.08976 2.09158 2.08824 2.08965 2.08937 2.09236 2.07495 2.08112 2.07506 1.71389 2.09646 2.06946 2.11727 2.09912 2.07924 1.91542 1.91572 1.93238 1.94448 1.90897 1.87781 1.93737 1.90457 1.88884 1.98525 1.88581 1.90762 1.89888 1.88732 1.89742 2.06800 2.15465 2.06051 1.93068 1.93163 1.95511 1.88402 1.88517 1.87464 1.94377 1.93426 1.93374 1.88386 1.88579 1.88013 2.09854 2.21481 1.96978 2.03022 2.10677 2.14619 1.91499 1.82903 1.91586 1.94423 1.91427 1.94378 -3.14087 0.00324 -1.04649 -3.13571 1.05833 -1.05202 1.07542 2.08935 -2.06639 -0.00312 -3.13493 3.13871 0.00690 -0.00753 3.13149 3.13384 -0.01033 0.01164 3.13381 -0.01499 3.13981 0.00090 1.13114 -3.04187 -0.97992 -3.00368 -0.89350 1.16845 -0.95573 1.15444 -3.06679 -3.10265 1.09322 -0.99835 1.04848 -1.03883 -3.13040 -1.03172 -3.11904 1.07258 1.04347 3.14094 -1.05609 -3.08713 -0.98966 1.09649 -0.99752 1.09995 -3.09708 -1.88279 1.26561 2.29755 -0.83723 0.23959 -2.89519 -3.12544 0.00558 0.00898 3.14000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000027 0.003290 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.872996e-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 R28 1 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 9 13 24 25 8 10 11 15 9 16 17 12 18 19 20 21 22 23 26 27 28 1.812 1.8893 1.265 1.4254 1.437 1.3947 1.4116 1.3449 1.34 1.0305 1.0305 1.5644 1.5455 1.5459 1.108 1.5069 1.1073 1.1052 1.4799 1.1059 1.1068 1.1051 1.1058 1.1057 1.1072 1.098 1.1013 1.0981 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 6 6 12 5 4 3 3 24 8 8 8 10 10 11 7 7 7 9 9 16 4 4 8 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 1 1 3 1 1 1 26 26 27 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 12 13 13 9 13 24 25 25 10 11 15 11 15 15 9 16 17 16 17 17 8 12 12 18 19 20 19 20 20 21 22 23 22 23 23 3 9 9 3 5 5 26 27 28 27 28 28 98.2051 120.1155 118.5705 121.314 120.2781 119.135 109.7519 109.7705 110.7147 111.4103 109.3759 107.5916 110.9941 109.1323 108.2227 113.7593 108.0605 109.287 108.8105 108.117 108.7062 118.4842 123.4467 118.0677 110.6186 110.6814 112.0258 107.9402 108.002 107.4118 111.3749 110.8178 110.8005 107.9326 108.0495 107.7232 120.2419 126.8954 112.8594 116.3316 120.708 122.9599 109.7317 104.8056 109.7663 111.3925 109.6656 111.3732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 13 13 13 12 12 13 13 6 6 13 13 6 6 12 12 9 5 5 4 4 10 10 10 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 10 10 10 15 15 15 7 7 16 16 17 17 4 4 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 13 13 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 5 9 9 13 13 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1767999999999 AuxInfo=1/0/N:10,11,14,8,7,9,12,13,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.2,11.2,13.1/rA:28SO1NN2N2NCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s8;s7;s7;s2s3s9;s1s3s5;s1;s7;s8;s8;s10;s10;s10;s11;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.039100 0.000000 2.702633 2.336468 0.000000 3.929592 3.531248 2.742918 0.000000 2.617083 4.031674 2.360433 1.394638 0.000000 2.922292 2.828202 1.392765 4.134422 3.604273 0.000000 6.625393 3.425406 4.508255 3.243481 4.468877 5.609848 0.000000 5.928387 2.788768 3.760701 2.421050 3.715453 4.944564 1.529925 0.000000 4.425684 2.349520 2.391783 1.293430 2.329030 3.700270 2.494417 1.502806 0.000000 6.542326 4.520845 4.948182 3.155121 4.267093 6.154690 1.530809 2.532579 3.003784 0.000000 8.118830 4.443886 5.901730 4.606465 5.909863 6.935775 1.529185 2.502355 3.837729 2.504075 0.000000 3.995016 1.221446 1.372520 2.459850 2.813755 2.388391 3.355977 2.561604 1.500842 4.104437 4.644527 0.000000 1.757573 3.556935 1.378593 2.316014 1.292957 2.393717 4.924540 4.171481 2.668675 4.978954 6.395256 2.395102 0.000000 1.802993 5.927953 3.747148 4.316822 3.057059 4.120224 6.783145 6.435282 5.011436 6.331608 8.308940 4.853633 2.702895 0.000000 6.454520 2.961866 4.207698 3.620948 4.634394 5.121015 1.097301 2.158806 2.712948 2.141081 2.141177 3.087608 4.826447 6.594759 0.000000 6.392261 2.457375 3.982595 3.255527 4.426204 4.974635 2.178335 1.095474 2.139530 3.487632 2.706420 2.660649 4.659266 7.113203 2.540690 0.000000 6.351681 3.770410 4.472336 2.558723 3.929728 5.736481 2.170509 1.097568 2.122072 2.767000 2.781748 3.415210 4.635604 6.843653 3.071966 1.756412 0.000000 7.370233 5.272451 5.811573 4.205038 5.225115 6.929715 2.173271 3.482341 4.025811 1.095740 2.684890 4.980204 5.881364 6.982564 2.522373 4.321775 3.743616 0.000000 6.860242 5.166328 5.459784 3.198529 4.384906 6.762451 2.183866 2.751596 3.315892 1.095388 2.834446 4.650041 5.310890 6.672971 3.065556 3.752344 2.532802 1.770042 0.000000 5.640815 4.366926 4.319771 2.663610 3.512991 5.515198 2.185350 2.865898 2.753523 1.094033 3.464604 3.738414 4.194713 5.289149 2.448690 3.873091 3.220846 1.757420 1.776452 0.000000 8.430460 4.205388 6.009684 5.088932 6.364605 6.912224 2.174211 2.742318 4.116796 3.465591 1.095211 4.667977 6.695340 8.808209 2.487918 2.488135 3.138113 3.703452 3.833880 4.318863 0.000000 8.743337 5.150885 6.584313 5.363646 6.603177 7.561401 2.174728 3.464370 4.656213 2.745061 1.095215 5.383430 7.071549 8.757248 2.477321 3.721098 3.788879 2.467340 3.202139 3.709620 1.768262 0.000000 8.519671 5.153805 6.447678 4.760570 6.133035 7.584587 2.181056 2.774211 4.185254 2.775344 1.095345 5.221445 6.788768 8.716306 3.066428 3.053991 2.604018 3.023210 2.665076 3.817185 1.772882 1.772285 0.000000 3.617610 2.751150 1.954701 4.558632 4.174675 1.019349 5.491914 5.077013 3.977200 6.075141 6.775603 2.596434 3.046045 4.483157 4.826445 5.085188 5.991838 6.724733 6.818926 5.452497 6.728177 7.283962 7.540783 0.000000 3.627551 2.741475 1.954947 4.559185 4.179049 1.019482 5.895861 5.070998 3.973994 6.635584 7.099106 2.590692 3.051474 5.022777 5.444949 4.893255 5.838715 7.452034 7.200552 6.122506 6.931990 7.801113 7.725094 1.632620 0.000000 2.417539 6.254433 4.168088 4.008305 2.805394 4.824269 6.618952 6.278800 4.931306 5.982187 8.113914 5.100864 2.936634 1.093366 6.592084 7.069860 6.532771 6.643438 6.170720 4.952258 8.712191 8.566898 8.402131 5.235767 5.683368 0.000000 2.397791 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74102 1.22738 0.97724 1.00768 1.09077 0.79393 1.79156 1.80151 1.80435 0.21213 0.20966 0.20966 0.61152 0.75037 0.78044 0.35466 0.56844 0.70164 1.13245 0.85922 0.97118 0.84368 1.22160 1.12746 1.05793 0.36069 0.25617 0.36096 1.15918 0.83093 0.83832 0.65748 0.99044 0.98574 1.12341 0.08177 0.08412 0.38225 1.15994 0.82997 0.90706 0.78613 0.89090 1.10424 0.87258 -0.00013 0.20470 0.25718 1.15991 0.83004 0.90283 0.76253 0.87889 1.10519 0.90247 -0.03020 0.23874 0.24119 1.15947 0.83083 0.86285 0.79524 1.16902 0.90313 0.96395 0.45847 0.14659 0.16734 1.17431 0.81417 0.72927 0.52443 0.86435 0.88224 0.87770 0.03882 0.04466 0.10550 1.17421 0.81411 0.72532 0.67559 0.84606 0.95607 0.90245 0.06240 0.19261 0.12980 1.17443 0.81378 0.77635 0.40832 0.94069 0.85794 0.76687 -0.02288 0.11822 0.22975 1.17422 0.81429 0.72650 0.68192 0.92844 0.87114 0.92338 0.22026 0.13172 0.22798 1.17423 0.81429 0.72755 0.68250 0.87109 0.92529 0.92386 0.13508 0.23404 0.22899 1.17435 0.81394 0.78567 0.14249 0.86090 0.90686 0.79626 0.09154 0.15218 0.16881 1.17433 0.81413 0.77914 0.45958 0.92481 0.84641 0.83338 0.03541 0.18231 0.21950 1.17418 0.81437 0.72487 0.81667 0.96481 0.88108 0.89707 0.23692 0.17675 0.18937 0.52156 0.24249 0.51195 0.25026 0.51197 0.25706 0.51550 0.27589 0.51330 0.26641 0.51687 0.25754 0.51591 0.26230 0.51539 0.26411 0.51438 0.27258 0.50227 0.18429 0.50129 0.18292 0.50670 0.19373 0.50814 0.22562 0.51056 0.22667 -0.5285 -1.3075 -2.4726 2.8466 -89.8482 -93.5781 -88.9370 1.7720 6.2319 -5.6748 0.9396 -2.7903 1.8508 1.7720 6.2319 -5.6748 67.6957 -33.7859 2.9521 -9.3233 17.3947 -12.1001 16.9070 -15.3053 -4.9178 9.1341 -3857.8079 -924.4833 -321.6195 -89.8701 62.2447 76.3208 6.1489 8.0992 17.4387 -750.9253 -676.3900 -205.1800 -39.3520 24.1779 21.0391 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 0 200.1767999999999 AuxInfo=1/0/N:10,11,14,8,7,9,12,13,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.2,11.2,13.1/rA:28SO1NN2N2NCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s8;s7;s7;s2s3s9;s1s3s5;s1;s7;s8;s8;s10;s10;s10;s11;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.071680 0.000000 2.733222 2.344385 0.000000 4.062898 3.665621 2.786707 0.000000 2.749352 4.136033 2.402921 1.411590 0.000000 2.904047 2.792789 1.425355 4.210648 3.676349 0.000000 6.845597 3.355378 4.540271 3.494264 4.707657 5.606451 0.000000 6.060546 2.965414 3.819572 2.452060 3.764521 5.034342 1.564432 0.000000 4.553875 2.457198 2.430469 1.344941 2.390795 3.765500 2.572481 1.506867 0.000000 6.839932 4.391635 4.973142 3.543757 4.632607 6.113610 1.545549 2.569330 3.125266 0.000000 8.331592 4.424885 5.945632 4.810561 6.117539 6.951275 1.545943 2.538138 3.901246 2.547689 0.000000 4.099600 1.264964 1.437001 2.488541 2.872407 2.480322 3.264909 2.561072 1.479861 3.998633 4.580451 0.000000 1.812048 3.612770 1.394650 2.372751 1.339976 2.424469 5.090212 4.248631 2.742148 5.202827 6.551234 2.468442 0.000000 1.889253 6.409738 4.126150 4.244986 2.857590 4.680542 7.472902 6.617631 5.197129 7.196222 8.932512 5.253577 2.798206 0.000000 6.646490 2.698213 4.182644 3.874473 4.884054 5.032026 1.107974 2.173199 2.760290 2.176884 2.165366 2.913808 4.974444 7.525402 0.000000 6.512831 2.785241 4.093589 3.227517 4.433832 5.143564 2.178919 1.107311 2.138413 3.507627 2.677569 2.743575 4.735358 7.232116 2.520775 0.000000 6.476925 4.019026 4.549928 2.509473 3.916682 5.864180 2.193401 1.105173 2.127854 2.775542 2.826525 3.457673 4.694345 6.736883 3.086762 1.797917 0.000000 7.599727 4.992294 5.732062 4.587754 5.580249 6.739426 2.194402 3.533478 4.111803 1.105861 2.803852 4.777782 6.044707 8.013922 2.516659 4.350114 3.805746 0.000000 7.304623 5.204710 5.630531 3.682515 4.857922 6.882163 2.195926 2.845740 3.544948 1.106825 2.799547 4.688613 5.664537 7.407705 3.102152 3.811335 2.600606 1.789422 0.000000 5.908527 4.203799 4.299638 2.986120 3.838122 5.445269 2.211543 2.820995 2.800035 1.105065 3.522623 3.591197 4.375797 6.231666 2.553292 3.850101 3.098192 1.788699 1.782760 0.000000 8.596254 4.242268 6.057606 5.229628 6.511977 6.948251 2.204298 2.793024 4.161612 3.517583 1.105822 4.628881 6.818188 9.341851 2.502160 2.468992 3.216686 3.807239 3.830886 4.384575 0.000000 9.002553 5.056487 6.629869 5.638815 6.886015 7.550421 2.197128 3.512540 4.746943 2.779500 1.105660 5.305976 7.269950 9.632876 2.532235 3.713039 3.830152 2.579776 3.115809 3.809359 1.788361 0.000000 8.729271 5.210498 6.503645 4.919647 6.301494 7.631964 2.198098 2.790587 4.237451 2.829124 1.107237 5.182444 6.931102 9.123730 3.095064 3.006458 2.628338 3.200226 2.628458 3.840423 1.790964 1.787125 0.000000 3.578553 2.771094 2.021439 4.680503 4.273093 1.030456 5.516231 5.230660 4.093998 5.980418 6.844365 2.741467 3.093884 5.337184 4.786184 5.371324 6.152944 6.453311 6.863051 5.328330 6.864598 7.308271 7.629435 0.000000 3.570494 2.784130 2.021710 4.671553 4.263029 1.030522 5.927023 5.234426 4.094948 6.649302 7.142579 2.749931 3.087194 5.326682 5.342779 5.126873 6.082502 7.307190 7.398629 6.102256 6.982167 7.799726 7.828714 1.695595 0.000000 2.485091 6.471976 4.301868 4.005925 2.731072 5.015341 7.431011 6.396793 5.051032 7.250809 8.809510 5.281487 2.962314 1.098026 7.599092 6.951874 6.390509 8.164620 7.347027 6.381539 9.174816 9.599787 8.901234 5.793514 5.514427 0.000000 2.417725 7.323238 4.993572 5.344441 3.951193 5.321678 8.537442 7.703491 6.266218 8.236319 10.010877 6.218882 3.751089 1.101264 8.544601 8.295634 7.837145 9.015271 8.462296 7.243418 10.413182 10.692530 10.219047 5.954743 5.942760 1.816750 0.000000 2.485614 6.476200 4.306659 4.018911 2.743382 5.020627 7.097764 6.401874 5.056774 6.612663 8.565756 5.284831 2.968089 1.098097 7.206183 7.154170 6.468260 7.371463 6.780311 5.605530 9.091924 9.192199 8.725641 5.531255 5.790220 1.795276 1.816599 0.000000 1.2409173 0.3197348 0.2737260 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= 170 170 170 170 170 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 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= 6786 NPrTT= 33746 LenC2= 6143 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.47D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1004.20748055404 -1003.92774965553 0.279730898512 -1004.46573544910 -0.537985793576 -1004.52831983612 -0.062584387015 -1004.56130134382 -0.032981507700 -1004.57898124342 -0.017679899602 -1004.58088442184 -0.001903178422 -1004.58094069454 -0.000056272703 -1004.58094900310 -0.000008308554 -1004.58099305810 -0.000044055000 -1004.58099268325 0.000000374851 -1004.58099329627 -0.000000613021 -1004.58099333493 -0.000000038666 -1004.58099338729 -0.000000052358 -1004.58099339002 -0.000000002729 -1004.58099339509 -0.000000005075 -1004.58099339022 0.000000004875 -1004.58099339024 -0.000000000023 -1004.58099339 18 1.001956722520e+03 -4.431142797787e+03 1.389218722481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07940061e-01 -5.14428655e-01 -9.72807316e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039186588 -0.024019683 0.011512568 0.012662654 -0.065955728 -0.022578393 -0.010103723 -0.000707463 0.000974265 0.000313293 0.042624354 0.015489913 0.011621381 0.031387573 0.012288612 -0.008919439 -0.020372633 -0.007828651 0.009553675 0.005985981 -0.004826732 -0.010056051 -0.000355448 0.009208187 0.011092197 -0.034706173 -0.004095176 -0.001605432 0.002217266 -0.004783548 0.002437586 -0.004864291 -0.001224449 0.031487149 0.061731876 0.026045410 -0.011537774 -0.007799430 -0.005565405 0.004051187 0.026108756 -0.013980257 -0.002901299 -0.006200945 -0.004332955 0.000439693 -0.006807808 -0.002785910 0.001741209 0.006496369 0.001828664 0.004913046 0.001210749 -0.005236116 -0.000011770 0.003608968 0.005193631 -0.006251336 0.003255742 0.000894338 0.002461547 -0.006767907 0.001901210 0.003582436 0.002115809 -0.005162155 0.002243304 0.004259862 0.005424502 -0.001516731 -0.002573369 -0.014992791 -0.005214199 -0.011138554 0.009139226 0.002883333 0.004028311 0.001678509 -0.006135719 -0.002164037 0.000704706 0.001956372 -0.000598149 -0.004891207 0.065955728 0.015669606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.61937794181 -1004.61940913549 -0.000031193676 -1004.61940764119 0.000001494294 -1004.61940950700 -0.000001865808 -1004.61940954391 -0.000000036908 -1004.61940958213 -0.000000038224 -1004.61940958453 -0.000000002399 -1004.61940958478 -0.000000000246 -1004.61940958483 -0.000000000051 -1004.61940958483 0.000000000002 -1004.61940958 10 1.000719843390e+03 -4.382450983512e+03 1.365780333566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -88.117866 -18.766634 -14.113936 -14.055756 -14.049853 -14.037064 -10.029861 -10.020648 -9.963948 -9.925935 -9.904187 -9.901829 -9.879707 -9.876675 -7.718342 -5.741724 -5.735986 -5.727996 -1.002778 -0.951469 -0.925034 -0.809824 -0.778507 -0.739532 -0.717186 -0.653486 -0.644485 -0.609536 -0.600875 -0.569725 -0.528527 -0.513143 -0.505462 -0.497370 -0.425180 -0.420834 -0.411683 -0.398105 -0.389394 -0.386043 -0.379595 -0.366328 -0.351472 -0.343675 -0.334177 -0.324276 -0.321455 -0.319251 -0.294153 -0.284523 -0.282678 -0.273850 -0.252454 -0.245054 -0.234739 -0.214626 -0.203560 -0.105893 -0.061438 -0.011320 0.000331 0.031621 0.034190 0.070692 0.088901 0.104490 0.110630 0.116749 0.120452 0.123531 0.130915 0.147813 0.150578 0.154940 0.159612 0.163194 0.174643 0.177304 0.186096 0.196762 0.203231 0.207635 0.221811 0.234748 0.240290 0.246549 0.255829 0.260063 0.270854 0.280658 0.289168 0.292475 0.308627 0.316560 0.324076 0.331890 0.339640 0.340019 0.356152 0.362851 0.389923 0.394686 0.406009 0.428369 0.428566 0.436814 0.439919 0.458789 0.470880 0.485042 0.500148 0.518804 0.528223 0.532403 0.541730 0.556742 0.572407 0.589621 0.602718 0.609764 0.648981 0.657083 0.683395 0.696387 0.708893 0.752606 0.792134 0.799443 0.816835 0.859143 0.868025 0.890482 0.908763 0.912743 0.935609 0.949676 0.951647 0.971664 0.997670 1.042836 1.048026 1.062763 1.073954 1.081715 1.096396 1.130967 1.144305 1.150288 1.188667 1.209159 1.252793 1.263014 1.316716 1.381066 1.399090 1.424000 1.531724 1.688419 5.104402 5.119527 5.191112 7.407213 22.366548 22.394992 22.538947 22.547756 22.593472 22.641748 22.667802 22.673848 31.376803 31.435069 31.477084 31.543489 41.540250 191.660425 121.096133 29.117356 22.045396 22.049561 22.046740 22.046375 15.955285 15.955946 15.953460 15.956029 15.960148 15.955976 15.957093 15.957035 18.393474 17.453433 17.462275 17.473362 2.079510 2.388961 2.107520 2.005881 2.016575 1.710194 1.699972 1.583708 1.851095 1.345698 1.717899 1.911409 1.609927 1.695287 1.305263 1.415304 1.657822 1.231917 1.121852 1.283163 1.263027 1.751921 1.086973 1.526672 1.562339 1.165406 1.041493 1.155659 1.453594 1.769901 1.408512 1.372522 1.340060 1.612918 2.078639 1.948531 2.094654 1.864811 2.288252 2.022472 2.058479 2.181224 2.312210 2.107187 2.222746 2.160228 1.622404 1.653654 1.098645 1.378630 1.273951 1.253617 1.279135 1.020788 1.573425 1.383851 0.947950 1.237998 1.240388 1.629772 1.570905 1.142277 1.138569 1.790123 1.577710 1.679794 1.337566 1.640639 1.428533 1.734022 1.641031 1.495257 1.713176 1.642870 2.006740 1.516746 1.823011 1.736355 1.492337 1.457971 1.577330 2.031860 1.777354 2.377944 1.997705 2.017003 2.144226 2.192518 2.235312 2.052685 2.612673 2.283694 2.899871 2.914548 2.608282 2.540932 2.032931 2.114281 2.098860 2.017776 2.097170 2.116246 2.143159 2.491930 2.188063 2.306326 2.369769 2.363829 2.459859 2.565782 2.581825 3.097010 2.736494 3.030603 2.859103 2.742665 2.661058 2.892235 3.016568 3.017127 3.015922 2.662223 2.793831 2.627199 2.601220 2.831191 2.793334 2.646772 2.683918 2.651414 2.919175 2.701676 2.719622 3.366672 2.843057 3.951362 3.754088 3.124060 4.025631 5.198673 13.836976 13.880758 13.876990 29.768019 57.408307 57.409836 57.411759 57.393472 57.398074 57.397828 57.387763 57.375849 80.088606 80.060022 80.086123 80.044280 105.843064 495.238469 1.000719843390D+03 PT1762S 2017-06-15T22:55:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.366043 -0.191342 -0.133641 -0.012566 0.008401 -0.456900 -0.055442 -0.478613 -0.063479 -0.699836 -0.716916 0.107003 -0.268997 -0.876077 0.235944 0.237798 0.230971 0.208615 0.220294 0.225593 0.221792 0.220505 0.213036 0.313439 0.315791 0.299572 0.266240 0.262772 0.00000 -14.03706 -10.02986 -10.02065 -9.96395 -9.92593 -9.90419 -9.90183 -9.87971 -9.87668 -7.71834 -5.74172 -5.73599 -5.72800 -1.00278 -0.95147 -0.92503 -0.80982 -0.77851 -0.73953 -0.71719 -0.65349 -0.64448 -0.60954 -0.60087 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1.25279 1.26301 1.31672 1.38107 1.39909 1.42400 1.53172 1.68842 5.10440 5.11953 5.19111 7.40721 22.36655 22.39499 22.53895 22.54776 22.59347 22.64175 22.66780 22.67385 31.37680 31.43507 31.47708 31.54349 41.54025 191.66043 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 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 -88.11787 -18.76663 -14.11394 -14.05576 -14.04985 -14.03706 -10.02986 -10.02065 -9.96395 -9.92593 -9.90419 -9.90183 -9.87971 -9.87668 -7.71834 -5.74172 -5.73599 -5.72800 -1.00278 -0.95147 -0.92503 -0.80982 -0.77851 -0.73953 -0.71719 -0.65349 -0.64448 -0.60954 -0.60087 -0.56973 -0.52853 -0.51314 -0.50546 -0.49737 -0.42518 -0.42083 -0.41168 -0.39810 -0.38939 -0.38604 -0.37960 -0.36633 -0.35147 -0.34368 -0.33418 -0.32428 -0.32145 -0.31925 -0.29415 -0.28452 -0.28268 -0.27385 -0.25245 -0.24505 -0.23474 -0.21463 -0.20356 -0.10589 -0.06144 -0.01132 0.00033 0.03162 0.03419 0.07069 0.08890 0.10449 0.11063 0.11675 0.12045 0.12353 0.13091 0.14781 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74110 1.22726 0.97885 1.00671 1.10198 0.82054 1.79065 1.79493 1.80825 0.21210 0.21105 0.20949 0.59953 0.65978 0.82289 0.37229 0.46844 0.86091 1.13253 0.85916 0.97459 0.85995 1.22518 1.08523 1.06170 0.39314 0.25612 0.38492 1.15929 0.83091 0.83532 0.70326 0.98467 0.93777 1.12359 0.11125 0.09139 0.39028 1.16012 0.82984 0.91768 0.82225 0.85474 1.10262 0.84687 0.01818 0.24069 0.25726 1.15996 0.83003 0.89950 0.80446 0.88035 1.07388 0.90165 0.02210 0.23216 0.25876 1.15943 0.83099 0.85269 0.79169 1.17820 0.88075 0.96981 0.47535 0.15771 0.19886 1.17437 0.81419 0.72667 0.55177 0.84589 0.89712 0.85446 0.02752 0.10233 0.06989 1.17426 0.81412 0.72401 0.69358 0.84004 0.95069 0.88903 0.04780 0.17845 0.13741 1.17445 0.81389 0.77334 0.39593 0.92349 0.84546 0.78278 -0.04217 0.09593 0.23795 1.17426 0.81432 0.72511 0.69138 0.92095 0.88079 0.90099 0.23018 0.15766 0.19914 1.17427 0.81432 0.72572 0.69432 0.87025 0.91780 0.91217 0.14700 0.23217 0.21684 1.17451 0.81392 0.78667 0.21948 0.81766 0.90435 0.77739 0.06541 0.11964 0.17151 1.17449 0.81420 0.78516 0.45518 0.88625 0.83792 0.81100 0.04394 0.14671 0.21130 1.17429 0.81429 0.72884 0.81569 0.94254 0.78256 0.96400 0.20848 0.13028 0.25339 0.51600 0.24137 0.50792 0.27538 0.50854 0.26570 0.51109 0.27826 0.50949 0.28097 0.51191 0.26352 0.51139 0.26954 0.51080 0.27243 0.51005 0.28249 0.49232 0.18245 0.49222 0.18269 0.50438 0.20670 0.50583 0.25355 0.50454 0.20754 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 S O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.313275 -0.232532 -0.167748 -0.050239 -0.062854 -0.495498 -0.064197 -0.449398 -0.001049 -0.694780 -0.704851 0.149445 -0.166152 -0.814358 0.242627 0.216703 0.225758 0.210652 0.209546 0.224575 0.219072 0.216767 0.207458 0.325232 0.325090 0.288913 0.240624 0.287920 0.00000 -4.97473458e-01 -4.20377450e-01 -3.34409040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2645 -1.0685 -0.8500 1.8609 -84.2017 -93.2954 -89.6096 0.7763 0.5305 -1.0039 4.8338 -4.2598 -0.5740 0.7763 0.5305 -1.0039 36.7617 -37.0402 64.4499 -12.0823 28.2302 25.4839 22.1709 -14.4475 14.0933 3.1959 -4030.8461 -919.0379 -345.6069 -108.8388 -131.6012 115.0294 -4.1502 -126.0245 3.5754 -798.6348 -761.2863 -197.8072 -23.9193 -16.8974 21.4424 0 -1004.6194096 5.619E-9 5.523E-5 3.5938425,-3.1670629,-0.4267796,0.5771246,0.3944371,-0.7463794 C01 [X(C8H14N4O1S1)] -0.4974735 -0.4203775 -0.334409 @ -0.000078966 -0.000036517 -0.000057771 0.000056078 -0.000067018 -0.000048654 -0.000128054 0.000148543 -0.000053671 -0.000017257 0.000101640 0.000020562 -0.000038914 0.000005115 -0.000075096 -0.000018336 -0.000017730 -0.000051538 -0.000046340 0.000038946 0.000070704 0.000041273 0.000067887 -0.000018650 0.000021320 -0.000163746 -0.000064780 -0.000005835 -0.000012655 -0.000034174 0.000031714 -0.000026746 -0.000018755 0.000050893 0.000127444 0.000127691 0.000156170 -0.000131800 0.000177776 0.000044489 0.000069321 0.000012201 -0.000014080 -0.000022145 -0.000031455 -0.000002285 -0.000019783 -0.000015042 -0.000000284 -0.000025394 -0.000007110 0.000000699 -0.000001447 0.000012313 -0.000010065 -0.000008111 0.000008999 0.000000053 -0.000007053 0.000013996 -0.000011184 0.000016642 -0.000011594 0.000000423 0.000003099 0.000007502 -0.000006826 -0.000005236 -0.000008340 0.000015219 -0.000006939 0.000009619 -0.000007743 0.000007703 0.000020425 -0.000001146 -0.000024978 0.000013502 -0.000007553 -0.000006523 0.000001527 -0.000023465 -0.000002520 -0.000000188 200.1767999999999 AuxInfo=1/0/N:10,11,14,8,7,9,12,13,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.2,11.2,13.1/rA:28SO1NN2N2NCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s8;s7;s7;s2s3s9;s1s3s5;s1;s7;s8;s8;s10;s10;s10;s11;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000088789 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1767999999999 0 1 AuxInfo=1/0/N:10,11,14,8,7,9,12,13,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.2,11.2,13.1/rA:28SO1NN2N2NCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s8;s7;s7;s2s3s9;s1s3s5;s1;s7;s8;s8;s10;s10;s10;s11;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29702.inp" -scrdir="/scratch/" chk=000088789-Freq.chk nprocshared=8 mem=31GB #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 000088789 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000077 0.143664 0.028757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.827849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.3313805759 176 404 176 57 57 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 0 200.1767999999999 AuxInfo=1/0/N:10,11,14,8,7,9,12,13,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.2,11.2,13.1/rA:28SO1NN2N2NCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s8;s7;s7;s2s3s9;s1s3s5;s1;s7;s8;s8;s10;s10;s10;s11;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.071680 0.000000 2.733222 2.344385 0.000000 4.062898 3.665621 2.786708 0.000000 2.749352 4.136033 2.402922 1.411590 0.000000 2.904048 2.792789 1.425356 4.210649 3.676349 0.000000 6.845598 3.355378 4.540271 3.494265 4.707657 5.606451 0.000000 6.060547 2.965414 3.819572 2.452061 3.764521 5.034343 1.564431 0.000000 4.553874 2.457198 2.430469 1.344942 2.390795 3.765500 2.572482 1.506868 0.000000 6.839932 4.391635 4.973142 3.543757 4.632607 6.113610 1.545550 2.569329 3.125266 0.000000 8.331592 4.424885 5.945632 4.810561 6.117539 6.951276 1.545942 2.538137 3.901247 2.547689 0.000000 4.099600 1.264964 1.437001 2.488541 2.872407 2.480322 3.264909 2.561072 1.479861 3.998633 4.580451 0.000000 1.812049 3.612770 1.394650 2.372750 1.339975 2.424469 5.090212 4.248631 2.742147 5.202827 6.551233 2.468442 0.000000 1.889253 6.409738 4.126150 4.244986 2.857590 4.680542 7.472902 6.617631 5.197129 7.196222 8.932513 5.253577 2.798206 0.000000 6.646491 2.698213 4.182645 3.874474 4.884055 5.032027 1.107974 2.173199 2.760291 2.176885 2.165365 2.913808 4.974444 7.525403 0.000000 6.512831 2.785241 4.093589 3.227518 4.433832 5.143564 2.178919 1.107312 2.138413 3.507627 2.677570 2.743575 4.735357 7.232116 2.520775 0.000000 6.476925 4.019026 4.549928 2.509474 3.916682 5.864181 2.193401 1.105173 2.127854 2.775541 2.826525 3.457673 4.694345 6.736883 3.086762 1.797918 0.000000 7.599728 4.992293 5.732062 4.587754 5.580249 6.739427 2.194403 3.533478 4.111804 1.105862 2.803851 4.777782 6.044707 8.013922 2.516659 4.350114 3.805746 0.000000 7.304623 5.204710 5.630531 3.682515 4.857922 6.882163 2.195926 2.845740 3.544949 1.106825 2.799547 4.688613 5.664537 7.407704 3.102152 3.811335 2.600605 1.789423 0.000000 5.908527 4.203798 4.299638 2.986120 3.838123 5.445269 2.211543 2.820994 2.800036 1.105065 3.522623 3.591197 4.375797 6.231667 2.553292 3.850101 3.098193 1.788699 1.782760 0.000000 8.596254 4.242268 6.057606 5.229628 6.511977 6.948251 2.204297 2.793023 4.161613 3.517582 1.105822 4.628881 6.818187 9.341851 2.502160 2.468992 3.216686 3.807239 3.830885 4.384575 0.000000 9.002553 5.056487 6.629869 5.638815 6.886015 7.550421 2.197128 3.512539 4.746943 2.779499 1.105659 5.305976 7.269949 9.632876 2.532234 3.713039 3.830151 2.579776 3.115809 3.809359 1.788361 0.000000 8.729271 5.210498 6.503645 4.919647 6.301494 7.631965 2.198098 2.790587 4.237452 2.829123 1.107238 5.182444 6.931101 9.123730 3.095064 3.006458 2.628338 3.200225 2.628458 3.840422 1.790964 1.787124 0.000000 3.578554 2.771095 2.021439 4.680504 4.273093 1.030457 5.516232 5.230661 4.093998 5.980419 6.844366 2.741468 3.093884 5.337184 4.786184 5.371324 6.152945 6.453312 6.863051 5.328330 6.864599 7.308271 7.629435 0.000000 3.570494 2.784130 2.021709 4.671553 4.263029 1.030521 5.927022 5.234426 4.094947 6.649301 7.142579 2.749931 3.087194 5.326682 5.342779 5.126872 6.082502 7.307190 7.398628 6.102255 6.982167 7.799725 7.828714 1.695594 0.000000 2.485091 6.471976 4.301868 4.005925 2.731072 5.015341 7.431011 6.396793 5.051032 7.250809 8.809510 5.281487 2.962314 1.098026 7.599093 6.951874 6.390510 8.164620 7.347026 6.381539 9.174816 9.599787 8.901234 5.793514 5.514428 0.000000 2.417725 7.323238 4.993572 5.344441 3.951193 5.321678 8.537443 7.703491 6.266218 8.236320 10.010878 6.218882 3.751089 1.101264 8.544602 8.295634 7.837146 9.015272 8.462297 7.243419 10.413182 10.692530 10.219047 5.954743 5.942760 1.816750 0.000000 2.485614 6.476200 4.306660 4.018911 2.743382 5.020627 7.097764 6.401875 5.056774 6.612663 8.565757 5.284831 2.968090 1.098097 7.206184 7.154170 6.468261 7.371463 6.780311 5.605530 9.091924 9.192199 8.725642 5.531255 5.790220 1.795276 1.816599 0.000000 C8H14N4OS 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 0 200.1767999999999 AuxInfo=1/0/N:10,11,14,8,7,9,12,13,6,4,5,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,10.2,11.2,13.1/rA:28SO1NN2N2NCCC3CCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;;s7;s4s8;s7;s7;s2s3s9;s1s3s5;s1;s7;s8;s8;s10;s10;s10;s11;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2409173 0.3197348 0.2737260 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= 6786 NPrTT= 33746 LenC2= 6143 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.47D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1004.24754891325 -1003.70097466830 0.546574244943 -1004.31622052405 -0.615245855750 -1004.59140052123 -0.275179997175 -1004.58005069959 0.011349821640 -1004.60719205463 -0.027141355039 -1004.61895772145 -0.011765666826 -1004.61915107119 -0.000193349739 -1004.61919867211 -0.000047600918 -1004.61920324780 -0.000004575691 -1004.61942837319 -0.000225125384 -1004.61942863853 -0.000000265339 -1004.61942863944 -0.000000000916 -1004.61942880214 -0.000000162700 -1004.61942884183 -0.000000039690 -1004.61942884392 -0.000000002085 -1004.61942884413 -0.000000000216 -1004.61942884421 -0.000000000075 -1004.61942884422 -0.000000000008 -1004.61942884 19 1.000719685497e+03 -4.382450665793e+03 1.365780170875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 4160749568 MDV= 4039321603 LenX= 4039321603 LenY= 4039290186 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= 15576 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= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 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= 7.80D-15 1.15D-09 XBig12= 4.53D+02 1.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 2.20D+02 4.04D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 8.84D-01 1.44D-01. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 4.79D-04 2.88D-03. 55 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 9.02D-08 5.44D-05. 11 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 7.16D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 1.02D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.987 15.372 136.355 -9.948 5.034 87.721 365.066 50.791 301.517 -28.127 24.392 144.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.500S 2017-06-15T22:58:00.000+02:00 -88.11787 -18.76663 -14.11395 -14.05576 -14.04986 -14.03706 -10.02986 -10.02065 -9.96395 -9.92594 -9.90419 -9.90183 -9.87971 -9.87667 -7.71835 -5.74173 -5.73599 -5.72800 -1.00278 -0.95147 -0.92504 -0.80983 -0.77851 -0.73953 -0.71719 -0.65349 -0.64449 -0.60953 -0.60088 -0.56973 -0.52853 -0.51314 -0.50547 -0.49737 -0.42518 -0.42084 -0.41168 -0.39810 -0.38940 -0.38604 -0.37959 -0.36633 -0.35147 -0.34368 -0.33418 -0.32428 -0.32146 -0.31926 -0.29415 -0.28452 -0.28268 -0.27385 -0.25246 -0.24506 -0.23474 -0.21463 -0.20356 -0.10590 -0.06144 -0.01132 0.00032 0.03162 0.03419 0.07068 0.08890 0.10449 0.11062 0.11674 0.12045 0.12353 0.13091 0.14777 0.15056 0.15494 0.15961 0.16318 0.17464 0.17730 0.18610 0.19676 0.20323 0.20763 0.22181 0.23472 0.24027 0.24654 0.25581 0.26001 0.27081 0.28065 0.28916 0.29246 0.30863 0.31649 0.32407 0.33184 0.33962 0.34001 0.35613 0.36283 0.38990 0.39464 0.40599 0.42834 0.42855 0.43681 0.43990 0.45879 0.47087 0.48504 0.50014 0.51881 0.52821 0.53239 0.54172 0.55672 0.57239 0.58962 0.60271 0.60978 0.64897 0.65706 0.68339 0.69639 0.70889 0.75256 0.79212 0.79947 0.81683 0.85914 0.86806 0.89048 0.90875 0.91274 0.93559 0.94968 0.95165 0.97166 0.99766 1.04282 1.04803 1.06276 1.07395 1.08169 1.09639 1.13095 1.14430 1.15027 1.18866 1.20916 1.25280 1.26300 1.31670 1.38102 1.39908 1.42396 1.53170 1.68840 5.10440 5.11952 5.19112 7.40722 22.36654 22.39499 22.53895 22.54776 22.59347 22.64175 22.66780 22.67385 31.37680 31.43506 31.47708 31.54348 41.54025 191.66042 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 S O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.313427 -0.232530 -0.167600 -0.050200 -0.062857 -0.495458 -0.064281 -0.449351 -0.001230 -0.694765 -0.704832 0.149435 -0.166350 -0.814375 0.242637 0.216704 0.225747 0.210652 0.209533 0.224598 0.219080 0.216772 0.207459 0.325241 0.325084 0.288916 0.240620 0.287925 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 S O N N N N C C C C C C C C 0.313427 -0.232530 -0.167600 -0.050200 -0.062857 0.154866 0.178356 -0.006900 -0.001230 -0.049982 -0.061520 0.149435 -0.166350 0.003085 0.00000 -5.00781913e-01 4.58034220e-01 2.74888284e-01 2.09986684e+02 1.53716675e+01 1.36354514e+02 -9.94791756e+00 5.03369749e+00 8.77207730e+01 -55.7257 -6.4269 -0.0018 -0.0018 0.0017 5.9335 10.2432 38.3104 47.4295 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 -55.4111 38.1509 47.3892 63.8477 82.1123 116.3286 130.7718 142.8470 164.6223 203.5528 227.6730 242.5439 254.9317 284.4630 290.6855 324.3109 330.6080 385.1773 414.4104 422.9619 472.4131 511.6817 572.9985 616.5509 626.9918 644.6997 691.7177 756.2852 783.9377 821.9837 871.2105 909.4536 919.5782 936.7109 957.5903 962.6876 980.2529 997.3505 1035.2405 1101.8270 1126.7135 1171.7241 1178.2577 1214.9066 1272.1147 1279.1436 1294.2575 1296.2920 1326.0193 1339.9547 1344.8067 1379.2610 1382.4977 1397.1976 1431.0830 1435.1973 1446.3575 1450.8423 1466.4395 1470.6389 1481.8244 1486.1235 1602.6864 1666.4427 2969.5727 2973.6793 2991.0732 2995.7729 3027.5651 3062.4670 3064.3929 3071.9569 3074.2998 3075.7184 3153.9335 3165.5648 3397.5600 3518.4449 1.1693 2.7918 4.2399 3.6675 4.1581 1.2835 2.8749 4.0801 3.5317 1.0875 1.2244 4.9101 4.3280 2.7113 2.6061 4.4933 3.6757 3.4217 2.1839 5.7160 6.2318 8.3903 4.8434 10.1615 11.0290 7.4176 5.1550 4.3298 2.2153 3.0970 1.7277 5.9342 1.2848 2.1910 1.6302 2.3540 1.1825 1.4120 5.6183 1.7984 2.3653 1.8639 6.8356 1.6608 1.1850 1.6201 3.6952 2.6551 1.3444 1.5119 1.2561 1.2458 5.5064 1.2137 1.0517 1.4893 1.1724 2.1879 1.0530 1.0576 1.0557 1.0509 10.5526 1.1028 1.0354 1.0360 1.0663 1.0771 1.0283 1.0997 1.1013 1.0999 1.0990 1.0989 1.1042 1.1057 1.0431 1.0991 0.0021 0.0024 0.0056 0.0088 0.0165 0.0102 0.0290 0.0491 0.0564 0.0265 0.0374 0.1702 0.1657 0.1293 0.1297 0.2784 0.2367 0.2991 0.2210 0.6025 0.8194 1.2943 0.9369 2.2759 2.5545 1.8165 1.4532 1.4591 0.8021 1.2329 0.7726 2.8918 0.6401 1.1327 0.8807 1.2854 0.6695 0.8275 3.5476 1.2864 1.7691 1.5077 5.5912 1.4443 1.1299 1.5618 3.6470 2.6287 1.3928 1.5994 1.3384 1.3964 6.2007 1.3960 1.2690 1.8074 1.4450 2.7135 1.3342 1.3477 1.3657 1.3674 15.9701 1.8044 5.3794 5.3974 5.6208 5.6956 5.5536 6.0769 6.0931 6.1155 6.1200 6.1248 6.4715 6.5281 7.0945 8.0167 57.2539 0.6416 3.6447 0.3051 6.0399 0.7456 0.0238 3.4486 2.1666 0.3847 0.2498 0.2578 5.5839 3.4130 2.6702 22.3562 2.2427 4.8567 0.9267 2.3053 6.1840 8.4666 11.7082 9.5369 1.7772 1.9534 2.8362 11.8464 80.9155 3.5251 7.9886 7.5320 5.7596 4.3450 6.5949 15.1881 7.1247 16.3161 1.3544 34.4390 9.0773 43.1744 38.8853 4.8018 0.9933 35.8567 261.9867 5.5485 6.4378 6.8762 7.5409 9.8017 200.2074 13.7397 14.8501 5.7252 22.8669 43.7797 0.2733 9.2112 5.8642 19.0887 227.4239 66.4137 40.7712 27.8256 10.0913 12.8468 20.7411 9.0019 6.4569 22.7814 74.1927 65.0689 7.2475 7.5739 13.3371 13.6202 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.02 0.01 -0.01 0.07 -0.01 0.01 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 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