Gaussian 09 GINC-KIMIK2077 CBGUSER 000216670 EM64L-G09RevD.01 22-Nov-2017 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 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,18,16,17,14,15,12,13,10,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s4;s5s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7009.inp" -scrdir="/scratch/" chk=000216670.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 000216670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 5 20 8 4 5 6 7 8 9 10 11 12 13 9 21 14 22 15 23 16 24 17 25 18 26 18 27 19 28 19 29 30 31 32 33 34 1.3522 1.462 1.2026 1.4424 1.44 1.4571 1.4467 1.4949 1.3675 1.4029 1.4071 1.4095 1.4049 1.4537 1.0714 1.3974 1.0919 1.3952 1.0912 1.3944 1.0935 1.3971 1.0889 1.398 1.0902 1.3995 1.0897 1.3996 1.0899 1.3975 1.0895 1.0884 1.0873 1.0979 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 4 4 5 3 3 7 1 1 3 3 3 10 4 4 12 2 2 4 5 5 8 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 32 32 33 1 3 3 3 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 19 19 19 20 20 20 20 20 20 20 5 6 6 7 8 8 3 9 9 10 11 11 12 13 13 4 9 9 8 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 18 27 27 19 28 28 19 29 29 15 30 30 17 31 31 32 33 34 33 34 34 115.1699 104.8503 116.8058 119.699 116.3653 108.0521 121.1927 114.4899 133.207 112.2233 122.5516 116.4715 120.899 116.4145 123.0215 120.5132 120.9808 133.7846 105.1671 108.5228 129.6121 121.8614 119.0587 120.7956 120.1454 119.1171 120.3591 120.5231 119.2354 120.285 120.4704 119.247 121.0021 119.7504 120.5341 119.451 120.0148 120.4433 119.6072 119.9494 120.6178 119.4457 119.9364 120.6337 119.4197 119.9462 119.9452 120.0541 120.0007 119.7476 120.0738 120.1781 101.3655 109.8909 109.9009 111.5523 111.6528 111.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 5 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 1 1 3 3 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 2 2 4 4 6 6 22 22 6 6 23 23 7 7 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 9 32 33 34 7 8 7 8 1 9 1 9 10 11 10 11 12 13 12 13 2 9 2 9 8 21 8 21 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 5 21 5 21 18 26 18 26 18 27 18 27 19 28 19 28 19 29 19 29 15 30 15 30 14 30 14 30 17 31 17 31 16 31 16 31 174.4007 -2.0274 179.9158 61.8037 -61.8529 151.197 10.8863 -73.7106 145.9787 172.7436 -10.0682 39.2449 -143.5668 -7.3359 169.478 120.8898 -62.2963 174.1756 -3.2385 -51.0434 131.5425 174.3893 -8.2077 36.3713 -146.2257 -178.5065 2.203 5.0048 -174.2857 176.0719 -3.7178 -0.6042 179.6061 -176.4956 3.7946 0.3746 -179.3351 -176.9995 4.1013 0.4837 -178.4155 176.4877 -3.773 -0.824 178.9154 178.9557 -1.6879 2.0401 -178.6034 0.4086 -179.7214 -179.8004 0.0697 0.0545 179.935 179.7638 -0.3557 0.1879 -179.7693 179.085 -0.8722 0.4991 -179.7474 -179.2436 0.5099 0.0111 179.9687 -179.8581 0.0994 -0.2463 179.7962 179.8737 -0.0839 -0.5106 179.7411 179.4463 -0.3019 0.1623 179.9103 -179.59 0.158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9978 LenP2D= 32650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.00856 0.01010 0.01173 0.01285 0.01649 0.01724 0.01851 0.01890 0.02017 0.02034 0.02059 0.02071 0.02086 0.02094 0.02105 0.02105 0.02108 0.02116 0.02118 0.02120 0.02124 0.02128 0.02134 0.02135 0.02190 0.02238 0.02615 0.04384 0.10066 0.10604 0.15375 0.15960 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16015 0.16068 0.16428 0.20750 0.21953 0.21995 0.22001 0.22008 0.22294 0.23114 0.23421 0.23530 0.23818 0.24903 0.25009 0.25529 0.25891 0.29030 0.31234 0.33915 0.34269 0.34315 0.34457 0.34607 0.34768 0.34796 0.34828 0.34852 0.34875 0.34964 0.35022 0.35157 0.35360 0.35759 0.36907 0.37272 0.38128 0.39139 0.40881 0.41428 0.41720 0.42059 0.42325 0.44910 0.45178 0.45359 0.45814 0.45943 0.45994 0.46332 0.48057 0.50150 0.54580 0.80541 RFO step: Lambda=-2.42355347D-07. 1 2 3 0.00220485 0.00000210 0.00000000 0.00000128 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.59490 2.78768 2.38715 2.71046 2.65716 2.73120 2.70890 2.76278 2.61426 2.67620 2.67609 2.68233 2.68043 2.75216 2.05112 2.66646 2.06649 2.66662 2.06530 2.66609 2.06323 2.66605 2.06629 2.67229 2.07000 2.67301 2.07011 2.67264 2.07038 2.67186 2.07064 2.06964 2.06977 2.07600 2.08801 2.08840 2.00962 1.85224 2.09497 2.16733 2.09427 1.90345 2.17906 2.03129 2.30497 1.94603 2.10488 2.07383 2.10438 2.06497 2.11977 2.09841 2.16047 2.29136 1.83085 1.89133 2.23888 2.15250 2.08357 2.09256 2.10705 2.08377 2.09058 2.10880 2.08337 2.08658 2.11290 2.08747 2.09768 2.09800 2.10432 2.08275 2.09610 2.10383 2.08329 2.09597 2.10889 2.07860 2.09567 2.10537 2.08151 2.09627 2.08629 2.09834 2.09854 2.08268 2.10079 2.09971 1.83288 1.92592 1.92564 1.92900 1.92648 1.92232 -3.05407 0.03758 3.10274 1.02373 -1.10454 2.72508 0.04027 -0.98518 2.61319 3.06615 -0.03560 0.52323 -2.57852 -0.38904 2.73722 2.07700 -1.07993 2.86064 -0.28964 -0.81381 2.31910 3.08033 -0.03027 0.42292 -2.68768 -3.07656 0.09756 0.01695 -3.09211 3.12892 -0.00995 0.00293 -3.13594 3.13840 0.00499 -0.01852 3.13125 3.12832 0.01448 -0.00469 -3.11854 3.13955 -0.00981 -0.01089 3.12293 -3.09880 0.01223 0.00852 3.11955 0.01029 -3.13653 -3.13405 0.00231 0.02113 -3.13489 -3.12873 -0.00157 0.01683 -3.13154 3.13025 -0.01813 0.01464 -3.13632 -3.11918 0.01305 -0.00773 3.13968 3.13913 0.00336 -0.00815 3.12762 -3.13521 0.00057 -0.01319 3.13030 3.13526 -0.00444 -0.00272 3.13698 -3.13487 0.00483 0.00005 0.00003 -0.00006 -0.00004 -0.00012 -0.00011 -0.00001 0.00000 -0.00007 0.00001 0.00002 0.00001 0.00006 -0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00004 0.00006 -0.00002 -0.00005 0.00011 -0.00008 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00006 -0.00005 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00018 -0.00005 -0.00015 0.00005 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00003 0.00001 -0.00012 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00003 -0.00011 0.00005 -0.00014 -0.00003 -0.00004 -0.00009 -0.00013 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00007 -0.00004 0.00010 -0.00009 -0.00003 0.00013 -0.00002 -0.00004 0.00007 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00006 0.00000 -0.00004 0.00004 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00002 0.00002 0.00003 0.00005 -0.00001 0.00000 -0.00014 0.00044 0.00045 0.00047 -0.00085 -0.00032 -0.00102 -0.00049 0.00008 0.00019 0.00030 0.00042 -0.00008 -0.00017 -0.00027 -0.00036 0.00038 0.00053 -0.00023 -0.00007 0.00018 0.00032 0.00072 0.00086 0.00014 0.00010 0.00001 -0.00003 0.00009 0.00004 0.00018 0.00013 -0.00007 -0.00013 -0.00016 -0.00022 0.00000 -0.00005 -0.00015 -0.00020 0.00000 0.00001 0.00015 0.00016 -0.00005 -0.00001 -0.00020 -0.00017 -0.00007 -0.00005 -0.00002 0.00000 0.00003 0.00002 0.00009 0.00008 0.00003 0.00004 0.00009 0.00010 -0.00004 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 -0.00008 0.00000 0.00008 0.00000 0.00009 0.00001 0.00008 0.00001 0.00007 -0.00001 -0.00008 0.00000 -0.00010 -0.00002 0.00005 0.00017 -0.00028 -0.00003 -0.00007 -0.00027 0.00001 0.00024 -0.00020 0.00000 0.00010 0.00008 0.00011 0.00008 0.00008 0.00002 0.00000 -0.00008 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00006 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00006 0.00005 0.00032 0.00015 -0.00043 -0.00043 0.00002 -0.00024 -0.00034 -0.00006 -0.00001 0.00007 -0.00002 0.00016 -0.00014 0.00006 0.00014 -0.00020 0.00002 -0.00011 0.00009 -0.00007 0.00023 -0.00016 0.00008 -0.00001 -0.00007 0.00006 -0.00004 -0.00001 0.00011 -0.00004 -0.00006 0.00011 -0.00008 -0.00003 0.00004 -0.00009 0.00005 0.00007 -0.00009 0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00012 0.00008 0.00004 -0.00008 0.00002 0.00005 0.00025 -0.00001 -0.00007 -0.00011 0.00003 -0.00008 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-0.00057 -0.00045 -0.00002 -0.00033 -0.00046 -0.00007 -0.00004 0.00011 -0.00007 0.00016 -0.00009 0.00002 0.00014 -0.00016 -0.00005 -0.00015 0.00020 -0.00017 0.00019 -0.00003 0.00006 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00003 -0.00003 0.00009 -0.00012 0.00003 0.00004 -0.00013 0.00009 0.00010 -0.00014 0.00004 0.00006 -0.00006 0.00000 0.00002 -0.00006 0.00004 -0.00012 0.00009 0.00003 -0.00008 0.00002 0.00006 0.00018 -0.00003 -0.00005 -0.00008 0.00008 -0.00009 0.00100 0.00082 -0.00082 -0.00081 -0.00065 -0.00188 -0.00014 -0.00324 -0.00149 0.00007 0.00021 0.00154 0.00168 0.00144 0.00200 0.00003 0.00060 0.00032 0.00065 -0.00166 -0.00132 -0.00006 0.00001 0.00164 0.00172 -0.00005 0.00017 -0.00022 0.00000 0.00043 0.00043 -0.00015 -0.00015 -0.00041 -0.00066 0.00016 -0.00009 0.00012 -0.00041 -0.00022 -0.00075 0.00008 -0.00007 0.00042 0.00028 0.00020 0.00000 0.00013 -0.00007 0.00004 0.00010 0.00004 0.00010 -0.00005 -0.00009 0.00020 0.00016 -0.00009 -0.00004 0.00045 0.00050 -0.00032 -0.00015 -0.00018 -0.00001 0.00006 0.00003 0.00000 -0.00004 -0.00006 -0.00002 -0.00002 0.00002 0.00019 0.00007 0.00014 0.00001 0.00002 0.00014 -0.00015 -0.00003 2.59497 2.78781 2.38705 2.71038 2.65694 2.73098 2.70892 2.76299 2.61409 2.67620 2.67615 2.68238 2.68054 2.75212 2.05124 2.66647 2.06648 2.66654 2.06535 2.66607 2.06324 2.66605 2.06628 2.67229 2.07002 2.67309 2.07015 2.67266 2.07041 2.67187 2.07068 2.06966 2.06981 2.07598 2.08811 2.08848 2.00984 1.85244 2.09439 2.16687 2.09425 1.90312 2.17860 2.03121 2.30493 1.94614 2.10481 2.07399 2.10429 2.06499 2.11991 2.09825 2.16041 2.29121 1.83104 1.89116 2.23908 2.15247 2.08363 2.09250 2.10705 2.08379 2.09056 2.10880 2.08344 2.08655 2.11287 2.08756 2.09756 2.09803 2.10436 2.08262 2.09619 2.10393 2.08315 2.09601 2.10895 2.07855 2.09567 2.10539 2.08145 2.09631 2.08616 2.09844 2.09857 2.08261 2.10081 2.09977 1.83306 1.92589 1.92559 1.92891 1.92656 1.92223 -3.05307 0.03841 3.10192 1.02292 -1.10519 2.72320 0.04013 -0.98842 2.61169 3.06622 -0.03539 0.52477 -2.57684 -0.38761 2.73922 2.07703 -1.07933 2.86095 -0.28899 -0.81547 2.31778 3.08027 -0.03026 0.42457 -2.68596 -3.07662 0.09773 0.01672 -3.09212 3.12935 -0.00951 0.00278 -3.13608 3.13799 0.00433 -0.01837 3.13117 3.12844 0.01407 -0.00491 -3.11928 3.13963 -0.00988 -0.01047 3.12321 -3.09859 0.01224 0.00864 3.11947 0.01033 -3.13643 -3.13402 0.00241 0.02108 -3.13498 -3.12854 -0.00142 0.01674 -3.13158 3.13069 -0.01763 0.01431 -3.13647 -3.11936 0.01304 -0.00767 3.13971 3.13913 0.00332 -0.00821 3.12760 -3.13522 0.00059 -0.01300 3.13037 3.13539 -0.00443 -0.00270 3.13712 -3.13502 0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000025 0.007486 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.200487e-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 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 5 20 8 4 5 6 7 8 9 10 11 12 13 9 21 14 22 15 23 16 24 17 25 18 26 18 27 19 28 19 29 30 31 32 33 34 1.3732 1.4752 1.2632 1.4343 1.4061 1.4453 1.4335 1.462 1.3834 1.4162 1.4161 1.4194 1.4184 1.4564 1.0854 1.411 1.0935 1.4111 1.0929 1.4108 1.0918 1.4108 1.0934 1.4141 1.0954 1.4145 1.0955 1.4143 1.0956 1.4139 1.0957 1.0952 1.0953 1.0986 1.1049 1.1051 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 4 4 5 3 3 7 1 1 3 3 3 10 4 4 12 2 2 4 5 5 8 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 32 32 33 1 3 3 3 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 19 19 19 20 20 20 20 20 20 20 5 6 6 7 8 8 3 9 9 10 11 11 12 13 13 4 9 9 8 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 18 27 27 19 28 28 19 29 29 15 30 30 17 31 31 32 33 34 33 34 34 115.143 106.1254 120.0327 124.1789 119.9928 109.0596 124.851 116.3841 132.0653 111.4996 120.6006 118.8216 120.5719 118.314 121.454 120.2302 123.7856 131.2853 104.8997 108.365 128.2786 123.3294 119.3799 119.8947 120.7253 119.3914 119.7814 120.8255 119.3684 119.552 121.0601 119.6034 120.1884 120.2067 120.5685 119.3329 120.098 120.5409 119.3636 120.0903 120.8303 119.0953 120.0733 120.6286 119.2619 120.1074 119.5355 120.2262 120.2374 119.3291 120.3663 120.3046 105.0163 110.3471 110.3312 110.5233 110.3792 110.1407 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 20 20 5 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 1 1 3 3 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 2 2 4 4 6 6 22 22 6 6 23 23 7 7 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 3 9 32 33 34 7 8 7 8 1 9 1 9 10 11 10 11 12 13 12 13 2 9 2 9 8 21 8 21 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 5 21 5 21 18 26 18 26 18 27 18 27 19 28 19 28 19 29 19 29 15 30 15 30 14 30 14 30 17 31 17 31 16 31 16 -174.9853 2.1533 177.7742 58.6555 -63.2858 156.1357 2.3071 -56.4469 149.7246 175.6775 -2.0397 29.9788 -147.7384 -22.2905 156.831 119.0032 -61.8753 163.9023 -16.5953 -46.6278 132.8745 176.4901 -1.7342 24.2317 -153.9926 -176.2741 5.5898 0.971 -177.1651 179.2737 -0.5699 0.1677 -179.676 179.8169 0.2858 -1.0613 179.4076 179.2398 0.8296 -0.2689 -178.679 179.8832 -0.5623 -0.6239 178.9306 -177.5479 0.7009 0.488 178.7368 0.5896 -179.7102 -179.5681 0.1321 1.2107 -179.6162 -179.2632 -0.0902 0.9645 -179.4243 179.35 -1.0388 0.8386 -179.6979 -178.7158 0.7477 -0.4431 179.8904 179.859 0.1925 -0.467 179.1994 -179.634 0.0324 -0.7557 179.3531 179.6369 -0.2544 -0.1558 179.7356 -179.6148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,18,16,17,14,15,12,13,10,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s4;s5s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.800261 0.000000 2.348741 3.509531 0.000000 3.532725 2.352033 1.442401 0.000000 1.352226 3.476558 1.440026 2.284490 0.000000 2.848827 4.719441 1.457126 2.469694 2.505208 0.000000 4.741101 2.956047 2.454993 1.446732 3.577948 3.153493 0.000000 3.630201 1.202622 2.377349 1.494946 2.290516 3.652907 2.562848 0.000000 2.496118 2.445211 2.330953 2.342087 1.367503 3.600107 3.643546 1.453725 0.000000 4.098017 5.034632 2.508229 2.868720 3.611087 1.402915 3.266220 4.172870 4.455794 0.000000 2.793570 5.917275 2.435391 3.729876 3.084477 1.407127 4.355173 4.776140 4.401322 2.444517 0.000000 5.937803 2.875442 3.725206 2.427748 4.676516 4.395064 1.409486 3.051255 4.414668 4.212956 5.679002 0.000000 5.071410 4.253423 2.856042 2.506399 4.154886 3.228174 1.404901 3.733734 4.546040 3.442020 4.113347 2.443609 0.000000 5.011255 6.419535 3.769105 4.259330 4.797289 2.413570 4.511888 5.564804 5.759750 1.397409 2.804306 5.393261 4.434143 0.000000 4.023039 7.125115 3.720789 4.875063 4.416097 2.416060 5.346755 6.024742 5.715816 2.806532 1.395239 6.592654 4.970701 2.422020 0.000000 7.148926 4.139971 4.869327 3.712577 5.938664 5.382422 2.418803 4.401001 5.745889 5.080691 6.576144 1.394356 2.803834 6.072763 7.360041 0.000000 6.457327 5.186329 4.249905 3.765637 5.544133 4.489881 2.417352 4.897306 5.849891 4.466175 5.297564 2.803197 1.397104 5.244521 5.964996 2.419235 0.000000 4.985720 7.343276 4.243449 5.091092 5.126421 2.789151 5.414610 6.357883 6.293866 2.427352 2.425719 6.475293 5.108812 1.397963 1.399517 7.143750 5.943170 0.000000 7.377500 5.147889 5.086215 4.239721 6.307538 5.426852 2.795694 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AuxInfo=1/0/N:20,19,18,16,17,14,15,12,13,10,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s4;s5s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876296 0.000000 2.361939 3.565574 0.000000 3.552855 2.405654 1.434314 0.000000 1.373160 3.541859 1.406107 2.270394 0.000000 2.897197 4.805786 1.445288 2.494225 2.519785 0.000000 4.789849 3.022516 2.483497 1.433486 3.590573 3.106628 0.000000 3.659481 1.263224 2.358863 1.461999 2.303133 3.661317 2.566619 0.000000 2.518889 2.478813 2.305811 2.313750 1.383405 3.621475 3.659648 1.456378 0.000000 4.103082 5.114762 2.485613 2.923106 3.598983 1.416184 3.227649 4.163356 4.442463 0.000000 2.952800 6.020318 2.463260 3.743378 3.169539 1.416127 4.279020 4.816053 4.489798 2.459890 0.000000 5.996572 2.986248 3.749803 2.449452 4.711369 4.340124 1.419427 3.098097 4.463607 4.129688 5.598579 0.000000 5.130246 4.304314 2.912395 2.487728 4.165239 3.174909 1.418420 3.732781 4.562223 3.438855 3.982138 2.460493 0.000000 5.052475 6.512418 3.769283 4.318950 4.817501 2.440755 4.455449 5.573073 5.777706 1.411030 2.828722 5.274252 4.397838 0.000000 4.171419 7.241009 3.754872 4.909791 4.503683 2.440924 5.269031 6.072468 5.810228 2.829071 1.411117 6.488272 4.842986 2.443895 0.000000 7.224845 4.247854 4.914829 3.741436 5.986204 5.323215 2.443244 4.458948 5.811535 5.002004 6.463227 1.410833 2.825479 5.932376 7.209048 0.000000 6.530588 5.257747 4.315196 3.768145 5.572138 4.427289 2.445280 4.922386 5.891394 4.443269 5.133798 2.830030 1.410813 5.162015 5.777035 2.440960 0.000000 5.087087 7.458871 4.270208 5.148322 5.190973 2.825055 5.347863 6.396136 6.361972 2.453624 2.453695 6.357156 5.023799 1.414113 1.414497 6.981932 5.792237 0.000000 7.464047 5.244693 5.152705 4.265088 6.356535 5.368168 2.831943 5.225834 6.427318 5.140712 6.276776 2.456809 2.453972 5.886824 6.907364 1.414300 1.413886 6.736690 0.000000 1.475179 5.415709 3.689294 4.660528 2.404795 4.328438 5.993239 4.350538 2.943314 5.435170 4.354434 7.087895 6.464417 6.363408 5.465814 8.382443 7.868756 6.382203 8.735180 0.000000 2.981873 2.886577 3.357824 3.358422 2.225378 4.631136 4.659436 2.244160 1.085408 5.458491 5.393048 5.339877 5.583595 6.765083 6.707609 6.684340 6.884505 7.311126 7.367869 2.853972 0.000000 4.564093 4.497125 2.713148 2.603123 3.786707 2.178328 2.824443 3.742013 4.303636 1.093537 3.447828 3.412506 3.406639 2.182555 3.922577 4.346343 4.331874 3.447536 4.743205 5.796655 5.301664 0.000000 2.549114 6.165456 2.674658 4.051685 3.033124 2.176542 4.678426 4.933376 4.388667 3.446460 1.092911 6.070467 4.323195 3.921569 2.183175 6.959616 5.513510 3.447787 6.734731 3.863202 5.181611 4.344775 0.000000 6.124297 2.425316 4.062116 2.656292 4.789056 4.772797 2.176133 2.852477 4.285086 4.506983 6.122535 1.091816 3.445472 5.709847 7.051064 2.184486 3.921700 6.882850 3.450446 7.058092 5.033693 3.634513 6.596346 0.000000 4.538368 4.790474 2.592191 2.730441 3.804753 2.714376 2.183413 3.985858 4.477768 3.333970 3.191603 3.451536 1.093435 4.201218 4.101939 3.918784 2.176752 4.537688 3.444004 5.919518 5.493609 3.630000 3.391626 4.348068 0.000000 6.028048 7.002773 4.651204 4.970585 5.708595 3.431335 4.968643 6.193430 6.540166 2.169159 3.924096 5.538731 4.992699 1.095395 3.438723 6.070711 5.565903 2.180184 6.084731 7.289826 7.516623 2.506402 5.016914 5.910899 4.978803 0.000000 4.679246 8.177285 4.630632 5.865609 5.233972 3.431716 6.224973 6.979184 6.592118 3.924519 2.169622 7.487778 5.676773 3.438663 1.095456 8.165507 6.551233 2.180499 7.760169 5.854663 7.425597 5.018015 2.508362 8.085633 4.827511 4.347427 0.000000 8.153128 4.699018 5.873566 4.613925 6.873381 6.301351 3.432652 5.140277 6.559015 5.869014 7.491380 2.166570 3.921044 6.758246 8.206757 1.095597 3.436473 7.886971 2.180255 9.247810 7.356419 5.100893 8.015930 2.507046 5.014306 6.769486 9.184898 0.000000 7.032817 6.258662 4.963775 4.652137 6.222122 4.914072 3.435060 5.844640 6.684189 5.004639 5.353779 3.925753 2.168477 5.518544 5.850940 3.436897 1.095737 5.927993 2.180364 8.405171 7.677587 5.078849 5.668372 5.017391 2.496595 5.946978 6.484971 4.346780 0.000000 6.079583 8.517159 5.365394 6.217630 6.263470 3.920260 6.342491 7.474500 7.441910 3.445252 3.445438 7.284055 5.949032 2.181405 2.181870 7.805837 6.574602 1.095208 7.488009 7.319287 8.376462 4.352754 4.353521 7.822524 5.476719 2.514779 2.515251 8.671509 6.608025 0.000000 8.525725 6.238581 6.223631 5.360328 7.439740 6.365812 3.927217 6.295178 7.510942 6.075057 7.200514 3.448474 3.445988 6.682942 7.727514 2.183128 2.182095 7.493693 1.095277 9.809554 8.437641 5.692257 7.663657 4.356511 4.348240 6.787647 8.532944 2.517008 2.516210 8.153177 0.000000 2.054942 6.486553 4.413978 5.543480 3.285988 4.784184 6.826637 5.384159 4.009998 5.901623 4.504495 7.991628 7.159303 6.638325 5.431366 9.251865 8.550316 6.439726 9.509560 1.098574 3.949098 6.409173 3.926110 8.023216 6.500173 7.589453 5.631337 10.155357 8.993406 7.279313 10.568177 0.000000 2.128500 5.232186 3.990078 4.761358 2.691826 4.634745 6.173112 4.275449 2.899778 5.526933 4.892058 7.117392 6.848431 6.480390 5.940428 8.477415 8.255901 6.665369 8.989218 1.104927 2.645382 5.736108 4.608214 6.928588 6.444226 7.301006 6.434532 9.260461 8.896403 7.592029 10.080808 1.810759 0.000000 2.128457 5.313091 4.062601 4.873512 2.725270 4.944721 6.152381 4.364795 2.938823 6.130852 5.005442 7.215896 6.610763 7.159529 6.222108 8.483095 7.983674 7.205180 8.832499 1.105132 2.612141 6.428422 4.380900 7.184378 6.082255 8.105929 6.588830 9.333807 8.512652 8.177498 9.892243 1.809348 1.811930 0.000000 0.4304489 0.3151596 0.2057946 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9976 LenP2D= 32576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.25D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.457359833819 -876.106259408826 0.351100424993 -876.701961304584 -0.595701895758 -876.794247524851 -0.092286220266 -876.844500048302 -0.050252523451 -876.854875324239 -0.010375275936 -876.855600850862 -0.000725526623 -876.855693199636 -0.000092348774 -876.855704650953 -0.000011451317 -876.855888817760 -0.000184166807 -876.855888020853 0.000000796907 -876.855889505267 -0.000001484415 -876.855889553169 -0.000000047902 -876.855889660020 -0.000000106851 -876.855889666695 -0.000000006675 -876.855889666851 -0.000000000156 -876.855889666918 -0.000000000067 -876.855889666944 -0.000000000026 -876.855889667 18 8.733252164347e+02 -5.018831628595e+03 1.780792117150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79044132e+00 3.98793612e-01 6.64840284e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003473063 0.000773428 0.000610295 -0.058500451 -0.053757685 -0.027987746 0.011775908 -0.011401246 -0.017996281 -0.001187787 -0.000807811 0.017572872 -0.018121938 0.021054833 0.009803753 -0.001776955 -0.010309420 0.010513559 0.010530001 -0.008915469 -0.010728168 0.051887954 0.054876038 0.018791260 -0.007020048 0.000081208 -0.004019207 -0.008858567 -0.007177654 -0.005151009 0.001597509 -0.002087644 0.007318425 0.000730389 -0.007099064 -0.008726971 0.009333424 0.000765604 0.004358695 -0.002251210 0.004960275 -0.007546407 0.007830042 0.003278817 0.004657157 -0.008546246 -0.002507448 -0.003615191 -0.001002475 0.006062115 0.006643966 0.004169126 0.010867395 -0.002607924 -0.009991522 0.004927156 0.001345025 0.007960450 0.010212691 0.002559595 0.005608217 -0.009455988 0.000680784 -0.000794580 -0.001706637 0.000891812 -0.001788979 0.000614154 0.000477129 0.001129194 0.002296743 0.000886580 0.003217421 -0.000222068 0.000667004 -0.001323438 0.001629399 -0.002853292 0.002773555 0.001462398 0.002521297 -0.002948102 -0.001148065 -0.002321172 -0.000040542 0.002937657 0.003101801 0.001464273 0.004564799 -0.000847576 -0.004843242 0.002909536 0.000798946 0.004289567 -0.007203797 0.000720543 0.002267764 -0.004858461 -0.004058864 -0.001041772 -0.005615788 0.003539309 0.058500451 0.012986735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.869235306083 -876.869393619478 -0.000158313395 -876.869388656283 0.000004963195 -876.869395181114 -0.000006524832 -876.869534326995 -0.000139145881 -876.869533917527 0.000000409468 -876.869534830597 -0.000000913070 -876.869534841984 -0.000000011387 -876.869534953795 -0.000000111811 -876.869534957584 -0.000000003789 -876.869534957715 -0.000000000131 -876.869534957751 -0.000000000035 -876.869534958 12 8.725781630286e+02 -4.999763263091e+03 1.771626175365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81893 0.89094 0.89377 0.13417 0.04497 0.15089 1.17442 0.81415 0.75557 0.52656 0.82856 0.89087 0.88512 0.21225 0.04393 0.08169 1.17442 0.81414 0.75558 0.52976 0.91428 0.83715 0.85226 0.11175 0.09760 0.13060 1.17441 0.81414 0.75549 0.52512 0.89513 0.85073 0.85857 -0.02378 0.19370 0.16745 1.17441 0.81418 0.75488 0.53795 0.82001 0.91277 0.87163 0.15561 0.15810 0.04923 1.17441 0.81418 0.75383 0.53521 0.91445 0.84679 0.84553 0.12651 0.14720 0.09633 1.17437 0.81429 0.75113 0.69113 0.85909 0.79010 0.98060 0.14826 0.10897 0.18924 0.50711 0.21425 0.51280 0.21588 0.51261 0.22470 0.50913 0.20330 0.51530 0.22763 0.51524 0.25353 0.51565 0.25580 0.51578 0.25755 0.51601 0.25900 0.51537 0.25320 0.51583 0.25654 0.51222 0.23867 0.51015 0.25119 0.51087 0.25410 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.252785 -0.254938 -0.245973 -0.281364 0.363338 0.426200 0.443914 0.170354 -0.506214 -0.353439 -0.375232 -0.374184 -0.353405 -0.204844 -0.213136 -0.217529 -0.210955 -0.248779 -0.254443 -0.507174 0.278640 0.271319 0.262684 0.287578 0.257070 0.231233 0.228542 0.226673 0.224983 0.231428 0.227638 0.249111 0.238660 0.235031 0.00000 1.81798881e+00 8.98786521e-01 5.14352203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6209 2.2845 1.3074 5.3179 -100.9475 -114.3042 -112.2143 -16.9060 5.6677 -4.6193 8.2079 -5.1488 -3.0590 -16.9060 5.6677 -4.6193 20.8842 48.8596 -15.7164 83.3557 -6.6646 9.9865 5.0422 14.2146 13.5412 -10.9011 -3480.6306 -2727.2978 -578.3965 -196.4219 9.8676 -98.0662 -51.7501 -119.6326 50.5142 -969.2678 -726.1170 -534.0860 37.0681 -51.6967 0.6174 0 -876.869535 6.349E-9 4.043E-5 6.1023422,-3.8280389,-2.2743032,-12.569202,4.213831,-3.4343236 C01 [X(C16H14N2O2)] 1.8179888 0.8987865 0.5143522 @ -0.000007732 0.000011263 0.000054406 0.000052186 0.000027132 0.000028475 0.000075940 -0.000089493 -0.000014898 -0.000012827 0.000148591 -0.000039109 -0.000159488 0.000066148 -0.000058419 -0.000068828 -0.000137215 0.000017826 0.000061057 -0.000115829 0.000006497 0.000002742 0.000003519 -0.000000067 0.000051694 0.000038988 0.000025303 0.000009375 0.000015796 -0.000015389 0.000055859 0.000065639 -0.000037239 -0.000043233 0.000005898 0.000027163 -0.000058427 0.000066769 0.000030213 0.000013727 -0.000011461 0.000015892 -0.000032577 -0.000062655 -0.000005051 0.000031854 -0.000003226 0.000001715 0.000003920 -0.000027784 -0.000003919 -0.000007216 0.000040151 -0.000028871 -0.000007694 0.000007290 0.000003833 0.000062893 0.000044322 0.000014784 0.000000326 -0.000037464 -0.000000790 0.000001237 0.000000795 0.000002392 -0.000003519 -0.000005704 0.000020576 0.000009178 0.000006712 -0.000016210 -0.000004115 -0.000005446 -0.000008632 -0.000017310 -0.000008566 -0.000010620 0.000007064 -0.000002222 0.000012500 -0.000006035 -0.000012568 -0.000001918 0.000005682 0.000004756 0.000009701 0.000000021 0.000003506 -0.000000700 -0.000011237 -0.000000334 0.000001283 0.000003986 -0.000005316 -0.000017143 0.000002159 -0.000015584 -0.000026077 -0.000010661 -0.000016408 0.000012493 252.18339999999984 AuxInfo=1/0/N:20,19,18,16,17,14,15,12,13,10,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s4;s5s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216670 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,19,18,16,17,14,15,12,13,10,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s4;s5s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7606.inp" -scrdir="/scratch/" chk=000216670-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 000216670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000060 0.023087 0.008699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.122466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.6893790357 228 536 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,18,16,17,14,15,12,13,10,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s4;s5s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876296 0.000000 2.361938 3.565574 0.000000 3.552855 2.405654 1.434315 0.000000 1.373160 3.541860 1.406106 2.270394 0.000000 2.897198 4.805787 1.445288 2.494225 2.519785 0.000000 4.789849 3.022517 2.483498 1.433486 3.590572 3.106628 0.000000 3.659481 1.263224 2.358863 1.461999 2.303133 3.661318 2.566620 0.000000 2.518889 2.478813 2.305811 2.313751 1.383405 3.621476 3.659649 1.456378 0.000000 4.103082 5.114762 2.485614 2.923106 3.598983 1.416184 3.227648 4.163355 4.442463 0.000000 2.952800 6.020319 2.463260 3.743378 3.169538 1.416127 4.279020 4.816053 4.489798 2.459891 0.000000 5.996572 2.986248 3.749804 2.449452 4.711369 4.340124 1.419428 3.098098 4.463607 4.129688 5.598580 0.000000 5.130247 4.304314 2.912396 2.487728 4.165238 3.174910 1.418419 3.732781 4.562223 3.438856 3.982139 2.460493 0.000000 5.052475 6.512419 3.769284 4.318950 4.817501 2.440755 4.455449 5.573073 5.777707 1.411030 2.828723 5.274252 4.397839 0.000000 4.171419 7.241009 3.754872 4.909791 4.503682 2.440923 5.269031 6.072468 5.810228 2.829072 1.411117 6.488272 4.842986 2.443895 0.000000 7.224845 4.247854 4.914829 3.741436 5.986204 5.323215 2.443244 4.458948 5.811535 5.002004 6.463227 1.410833 2.825479 5.932377 7.209047 0.000000 6.530588 5.257748 4.315196 3.768145 5.572137 4.427289 2.445280 4.922387 5.891395 4.443269 5.133798 2.830030 1.410813 5.162015 5.777035 2.440959 0.000000 5.087087 7.458871 4.270208 5.148321 5.190973 2.825055 5.347862 6.396136 6.361972 2.453624 2.453695 6.357156 5.023799 1.414113 1.414497 6.981931 5.792237 0.000000 7.464048 5.244694 5.152706 4.265088 6.356535 5.368169 2.831943 5.225835 6.427318 5.140712 6.276776 2.456810 2.453972 5.886824 6.907364 1.414301 1.413886 6.736690 0.000000 1.475178 5.415709 3.689293 4.660528 2.404795 4.328438 5.993239 4.350538 2.943313 5.435170 4.354433 7.087895 6.464417 6.363408 5.465813 8.382443 7.868755 6.382202 8.735179 0.000000 2.981873 2.886576 3.357823 3.358421 2.225379 4.631136 4.659436 2.244160 1.085408 5.458491 5.393047 5.339877 5.583594 6.765083 6.707608 6.684339 6.884504 7.311126 7.367869 2.853972 0.000000 4.564093 4.497125 2.713148 2.603123 3.786707 2.178328 2.824443 3.742013 4.303636 1.093535 3.447828 3.412506 3.406639 2.182555 3.922576 4.346343 4.331874 3.447535 4.743205 5.796654 5.301663 0.000000 2.549114 6.165455 2.674658 4.051684 3.033123 2.176541 4.678426 4.933375 4.388667 3.446460 1.092910 6.070467 4.323196 3.921569 2.183176 6.959616 5.513509 3.447787 6.734731 3.863201 5.181611 4.344774 0.000000 6.124298 2.425316 4.062117 2.656292 4.789057 4.772798 2.176134 2.852477 4.285086 4.506982 6.122535 1.091815 3.445472 5.709848 7.051064 2.184486 3.921699 6.882850 3.450447 7.058092 5.033693 3.634514 6.596346 0.000000 4.538368 4.790474 2.592192 2.730441 3.804753 2.714376 2.183412 3.985859 4.477768 3.333970 3.191603 3.451536 1.093435 4.201218 4.101940 3.918783 2.176752 4.537688 3.444003 5.919518 5.493608 3.630000 3.391626 4.348068 0.000000 6.028048 7.002773 4.651204 4.970585 5.708594 3.431335 4.968643 6.193430 6.540166 2.169159 3.924096 5.538731 4.992699 1.095394 3.438723 6.070711 5.565902 2.180184 6.084731 7.289826 7.516622 2.506401 5.016914 5.910899 4.978803 0.000000 4.679246 8.177285 4.630632 5.865609 5.233971 3.431715 6.224972 6.979184 6.592118 3.924520 2.169622 7.487778 5.676773 3.438663 1.095456 8.165507 6.551233 2.180499 7.760168 5.854663 7.425596 5.018014 2.508362 8.085633 4.827511 4.347428 0.000000 8.153128 4.699017 5.873567 4.613924 6.873381 6.301351 3.432652 5.140276 6.559015 5.869013 7.491379 2.166569 3.921043 6.758246 8.206757 1.095597 3.436472 7.886970 2.180256 9.247810 7.356418 5.100893 8.015929 2.507046 5.014306 6.769486 9.184898 0.000000 7.032817 6.258663 4.963776 4.652137 6.222122 4.914072 3.435060 5.844641 6.684189 5.004639 5.353779 3.925753 2.168477 5.518544 5.850939 3.436897 1.095738 5.927992 2.180364 8.405171 7.677587 5.078849 5.668371 5.017391 2.496595 5.946978 6.484970 4.346781 0.000000 6.079583 8.517159 5.365394 6.217630 6.263469 3.920260 6.342490 7.474500 7.441910 3.445253 3.445438 7.284055 5.949033 2.181405 2.181870 7.805838 6.574602 1.095208 7.488009 7.319287 8.376461 4.352753 4.353521 7.822524 5.476720 2.514780 2.515251 8.671509 6.608025 0.000000 8.525725 6.238581 6.223631 5.360328 7.439739 6.365812 3.927217 6.295178 7.510942 6.075056 7.200513 3.448474 3.445987 6.682941 7.727513 2.183128 2.182094 7.493692 1.095276 9.809553 8.437640 5.692257 7.663656 4.356511 4.348239 6.787646 8.532943 2.517008 2.516210 8.153177 0.000000 2.054943 6.486553 4.413977 5.543480 3.285989 4.784184 6.826637 5.384159 4.009999 5.901623 4.504495 7.991629 7.159303 6.638325 5.431366 9.251865 8.550316 6.439726 9.509560 1.098575 3.949098 6.409173 3.926110 8.023217 6.500174 7.589453 5.631337 10.155357 8.993406 7.279313 10.568177 0.000000 2.128500 5.232186 3.990078 4.761358 2.691827 4.634746 6.173113 4.275449 2.899778 5.526934 4.892058 7.117393 6.848432 6.480391 5.940428 8.477415 8.255901 6.665369 8.989219 1.104927 2.645382 5.736108 4.608214 6.928588 6.444227 7.301006 6.434532 9.260461 8.896404 7.592029 10.080808 1.810760 0.000000 2.128457 5.313091 4.062601 4.873512 2.725271 4.944721 6.152382 4.364796 2.938823 6.130853 5.005443 7.215897 6.610764 7.159529 6.222108 8.483095 7.983674 7.205180 8.832500 1.105133 2.612142 6.428422 4.380900 7.184379 6.082256 8.105929 6.588830 9.333807 8.512652 8.177498 9.892243 1.809348 1.811930 0.000000 C16H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,19,18,16,17,14,15,12,13,10,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:34OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s2s4;s5s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4304489 0.3151596 0.2057946 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= 11026 NPrTT= 57078 LenC2= 9976 LenP2D= 32576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.25D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.470929582620 -875.548364960376 0.922564622244 -876.439968892660 -0.891603932284 -876.850072555391 -0.410103662731 -876.857066290002 -0.006993734611 -876.868012501091 -0.010946211089 -876.869359871377 -0.001347370287 -876.869458688695 -0.000098817318 -876.869497818514 -0.000039129819 -876.869499373294 -0.000001554779 -876.869558897240 -0.000059523947 -876.869559013490 -0.000000116249 -876.869559225676 -0.000000212186 -876.869559359761 -0.000000134085 -876.869559371148 -0.000000011387 -876.869559371961 -0.000000000813 -876.869559372099 -0.000000000138 -876.869559372123 -0.000000000024 -876.869559372 18 8.725781337186e+02 -4.999763494160e+03 1.771626422034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789193. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.43D+02 1.58D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.26D+02 2.15D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.32D-01 7.26D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.09D-04 2.17D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.02D-07 3.42D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D-11 2.25D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.05D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.752 -1.776 222.005 20.620 -14.542 130.666 412.883 -30.714 445.901 77.311 -60.543 267.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3623.800S 2017-11-22T03:51:39.000+01:00 -18.82965 -18.72606 -14.08931 -14.07125 -10.01980 -9.99704 -9.97404 -9.96434 -9.95195 -9.91732 -9.91701 -9.91699 -9.91662 -9.91429 -9.90697 -9.90546 -9.90504 -9.90297 -9.90085 -9.89987 -1.01936 -0.97562 -0.92259 -0.81726 -0.79074 -0.75848 -0.74038 -0.68918 -0.68465 -0.67456 -0.67202 -0.65251 -0.58067 -0.57006 -0.56966 -0.55475 -0.53034 -0.51685 -0.50446 -0.47757 -0.46592 -0.44979 -0.44354 -0.43683 -0.42287 -0.41067 -0.40576 -0.39892 -0.39604 -0.38981 -0.38477 -0.38064 -0.37035 -0.35431 -0.34665 -0.33579 -0.32729 -0.32177 -0.31961 -0.31489 -0.31300 -0.30244 -0.29205 -0.25541 -0.23671 -0.23228 -0.22262 -0.20499 -0.19967 -0.17946 -0.05827 -0.04873 -0.04534 -0.03207 -0.01757 0.01077 0.03802 0.06353 0.07374 0.08170 0.09576 0.09901 0.10630 0.11603 0.12424 0.12748 0.13410 0.13652 0.13854 0.14165 0.14652 0.14893 0.15118 0.15955 0.16424 0.17744 0.18239 0.19536 0.20339 0.20998 0.21425 0.22087 0.22436 0.23506 0.23572 0.25387 0.25967 0.26705 0.27156 0.27195 0.28213 0.28584 0.29271 0.29956 0.30965 0.32172 0.32494 0.32901 0.33816 0.34380 0.34929 0.35218 0.35626 0.35867 0.36596 0.37001 0.37350 0.38123 0.38903 0.38947 0.39499 0.39757 0.40241 0.41571 0.42335 0.42787 0.43376 0.43711 0.43779 0.44590 0.45289 0.46183 0.46623 0.47215 0.47817 0.48375 0.50142 0.52611 0.55669 0.55847 0.57977 0.59480 0.60973 0.61103 0.62310 0.62935 0.63469 0.63641 0.64893 0.65885 0.66817 0.69277 0.70439 0.71098 0.72093 0.73173 0.75418 0.78749 0.80354 0.81933 0.82501 0.85080 0.86464 0.90019 0.90590 0.91230 0.92133 0.93492 0.94074 0.95303 0.96060 0.97346 0.97739 0.99047 1.01321 1.03709 1.03867 1.05264 1.06736 1.07714 1.09784 1.11774 1.13299 1.16590 1.17089 1.20563 1.22724 1.25657 1.28553 1.31580 1.33234 1.39309 1.48088 1.48472 1.52761 1.55533 1.68625 1.77246 22.26807 22.32167 22.36162 22.48474 22.50218 22.53307 22.55256 22.55643 22.56396 22.62407 22.63893 22.66676 22.68675 22.69824 22.76320 22.77678 31.51555 31.54085 41.51305 41.58185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.252772 -0.254976 -0.246038 -0.281333 0.363312 0.426250 0.443999 0.170429 -0.506230 -0.353586 -0.375229 -0.374136 -0.353536 -0.204838 -0.213129 -0.217640 -0.210909 -0.248763 -0.254438 -0.507273 0.278663 0.271380 0.262711 0.287541 0.257141 0.231250 0.228533 0.226714 0.224957 0.231435 0.227627 0.249142 0.238683 0.235058 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 O N N C C C C C C C C C C C C C C C C -0.252772 -0.254976 -0.246038 -0.281333 0.363312 0.426250 0.443999 0.170429 -0.227566 -0.082206 -0.112519 -0.086595 -0.096395 0.026412 0.015405 0.009074 0.014048 -0.017328 -0.026811 0.215610 0.00000 -1.77911325e+00 1.03254768e+00 -3.83142910e-01 2.33751537e+02 -1.77572504e+00 2.22004577e+02 2.06197347e+01 -1.45421221e+01 1.30665807e+02 -4.7735 -2.6945 -0.0009 -0.0004 0.0001 9.4440 39.1210 49.8084 59.7965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0579 49.7948 59.7877 61.8561 71.4937 116.3785 118.9559 166.5472 188.0315 215.0757 221.9009 256.2265 273.4901 293.3922 332.4567 356.8333 405.7553 408.6482 431.3548 489.3987 498.0232 522.0390 570.5388 609.5097 612.1333 629.5587 634.7453 660.2046 683.3837 690.8272 696.0998 706.3479 758.2160 761.9827 764.3864 817.2924 833.7585 841.2835 904.5848 916.1012 935.2892 966.3177 972.7511 977.1843 986.1084 988.0806 988.7081 993.1337 1015.1794 1030.5384 1039.6179 1077.1776 1088.4904 1117.1661 1117.7713 1146.8051 1154.4705 1172.6893 1173.1915 1186.3673 1189.8401 1200.2498 1270.7057 1296.5031 1319.3778 1328.6195 1377.2623 1383.1001 1395.3767 1433.8856 1443.2641 1450.8589 1462.3418 1472.1333 1480.2469 1484.0160 1579.3338 1591.8247 1595.1365 1606.7572 1610.0686 1650.0585 2984.8549 3082.9148 3129.1260 3132.3535 3140.6833 3142.9626 3146.0329 3159.0032 3160.3984 3171.8727 3172.5767 3181.1261 3192.8493 3256.9303 5.6855 3.8592 3.8169 4.3116 5.6674 4.1829 4.4057 1.6740 3.6259 3.6061 2.5284 5.9196 4.8143 4.9711 7.2896 6.5692 2.8973 2.8986 6.6238 4.0575 3.4793 5.3105 8.0530 6.5946 6.4415 5.1953 7.7594 3.3597 2.9697 2.6675 2.1529 3.0772 1.6797 2.0610 1.7231 6.0496 1.2533 1.2469 1.4143 1.3999 8.1478 1.4073 1.3978 6.3349 4.1419 1.7035 3.6350 1.3224 3.6636 2.0725 2.1147 1.9206 1.6367 1.5488 2.2392 2.8332 1.4279 1.0490 1.0512 1.1212 1.1286 2.3350 4.7063 3.5325 1.4024 1.4627 5.0834 8.4789 4.2174 1.3964 2.3618 2.4098 1.0521 1.0731 2.3408 2.3369 6.8819 6.6113 6.6653 6.1248 6.0370 11.0804 1.0312 1.1053 1.0851 1.0852 1.0901 1.0899 1.1022 1.0953 1.0947 1.0974 1.0965 1.0980 1.0957 1.0984 0.0051 0.0056 0.0080 0.0097 0.0171 0.0334 0.0367 0.0274 0.0755 0.0983 0.0734 0.2290 0.2122 0.2521 0.4747 0.4928 0.2810 0.2852 0.7261 0.5726 0.5084 0.8527 1.5445 1.4434 1.4221 1.2132 1.8419 0.8628 0.8171 0.7501 0.6146 0.9046 0.5689 0.7050 0.5932 2.3808 0.5133 0.5200 0.6819 0.6922 4.1994 0.7742 0.7793 3.5641 2.3730 0.9799 2.0936 0.7685 2.2245 1.2968 1.3466 1.3130 1.1426 1.1389 1.6483 2.1953 1.1213 0.8499 0.8524 0.9298 0.9413 1.9819 4.4773 3.4984 1.4384 1.5213 5.6812 9.5565 4.8381 1.6916 2.8985 2.9888 1.3256 1.3702 3.0219 3.0323 10.1137 9.8703 9.9923 9.3162 9.2207 17.7748 5.4131 6.1892 6.2597 6.2737 6.3353 6.3434 6.4274 6.4401 6.4420 6.5050 6.5026 6.5466 6.5813 6.8646 3.2497 1.6225 1.2276 1.5386 0.2534 0.5864 2.1373 2.4297 2.8046 1.1311 2.0578 8.7974 1.0735 0.8595 6.4186 1.4075 0.9114 1.7122 13.8719 5.9636 13.4068 7.7472 7.3086 0.7292 1.1112 24.9990 6.2761 4.9817 1.9684 15.3193 57.0857 15.6352 41.9629 101.6173 58.8193 7.3862 1.0934 0.3640 4.0700 6.5449 76.9262 2.3502 0.1486 25.4307 0.3994 0.1732 0.3567 0.8165 21.1253 3.9120 19.1991 2.0320 12.5361 3.7458 8.1076 61.5666 13.6567 0.2923 0.2988 3.7572 3.1230 50.7295 39.2104 104.1392 33.2892 55.4597 162.2966 1.2355 154.4007 56.6581 3.4224 43.7509 15.4175 19.1039 104.0047 115.4585 209.5021 42.4978 12.2266 29.9422 68.6587 421.7818 56.7251 29.6229 0.3747 0.5654 17.2884 13.1379 12.4409 37.7473 27.9693 8.0431 7.9609 3.2572 1.5900 2.2655 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.00 -0.15 -0.03 0.08 0.23 0.03 0.04 0.01 0.01 0.06 0.09 0.04 0.03 -0.04 -0.01 0.03 0.03 0.02 0.01 0.02 -0.01 0.07 0.13 0.02 0.05 0.04 -0.04 0.01 0.06 -0.03 0.03 0.05 0.03 0.01 -0.02 0.00 -0.05 -0.04 -0.09 -0.01 0.10 -0.08 0.00 0.10 0.04 -0.07 -0.12 0.01 -0.13 -0.14 -0.11 -0.01 0.12 0.04 -0.14 -0.18 0.07 -0.02 -0.25 0.02 0.04 0.04 -0.02 0.02 0.04 -0.01 0.04 0.03 0.04 0.06 0.03 -0.02 -0.05 -0.01 -0.11 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