Gaussian 09 GINC-KIMIK2035 CBGUSER 000184954 EM64L-G09RevD.01 11-Oct-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 264.1940999999998 0 1 AuxInfo=1/0/N:8,9,10,21,18,19,14,17,20,15,7,16,12,6,13,11,5,4,3,1,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,20.1/rA:43O1ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s3s6;s7;s2s12;s12;s3;s3s4;s13;s14;s17s18;s4s15;s2;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21979.inp" -scrdir="/scratch/" chk=000184954.chk nprocshared=4 mem=7GB #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 000184954 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 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 0 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 11 13 21 11 15 16 16 20 6 8 9 10 7 11 22 12 23 24 25 26 27 28 29 30 31 32 33 13 14 17 18 34 20 35 36 19 37 19 38 39 40 41 42 43 1.2099 1.3856 1.4479 1.4477 1.4232 1.434 1.3351 1.4132 1.5697 1.534 1.5395 1.5405 1.5409 1.5179 1.1262 1.5017 1.1105 1.1139 1.095 1.101 1.094 1.0957 1.0959 1.0947 1.0965 1.0943 1.0962 1.4177 1.3972 1.3977 1.4012 1.0915 1.3821 1.0771 1.0826 1.3999 1.0848 1.3949 1.088 1.0899 1.076 1.0975 1.0941 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 11 11 15 16 6 6 6 8 8 9 5 5 5 7 7 11 6 6 6 12 12 23 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 3 7 7 13 2 2 12 12 12 18 3 3 20 3 3 4 13 13 19 14 14 19 17 17 18 4 4 15 2 2 2 41 41 42 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 15 16 16 20 8 9 10 9 10 10 7 11 22 11 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 6 6 13 14 14 12 17 17 18 34 34 20 35 35 4 36 36 19 37 37 19 38 38 18 39 39 15 40 40 41 42 43 42 43 43 117.7473 128.55 125.6377 105.7987 106.8704 111.5503 108.4178 108.2912 109.8235 109.5693 109.1395 113.5283 110.6484 106.6003 108.1377 107.1352 110.7438 112.3216 109.9868 108.611 110.6982 109.0724 105.9216 111.3862 111.4634 112.2354 107.0866 107.1758 107.2114 110.9805 111.8109 111.9445 107.1476 107.2955 107.4054 111.9974 112.2977 111.0461 107.7628 106.4177 107.0005 116.8118 126.7251 116.4628 121.4736 120.8629 117.6559 113.5355 124.437 122.0127 121.05 119.5819 119.368 106.5468 121.9865 131.4502 110.5468 121.7014 127.7517 118.6889 121.5802 119.729 120.1011 119.6971 120.2014 120.4825 119.4289 120.088 110.2336 120.2427 129.5238 101.8927 110.4123 110.3402 110.8481 111.1683 111.7697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 21 21 13 13 13 15 15 16 16 11 11 16 16 11 11 15 15 20 20 16 16 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 11 11 11 22 22 22 5 5 7 7 22 22 6 6 23 23 24 24 7 7 14 14 7 7 13 13 2 2 12 12 12 12 34 34 3 3 35 35 13 13 37 37 14 14 38 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 13 13 21 21 21 11 11 11 11 15 15 15 15 16 16 16 16 16 16 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 12 17 41 42 43 1 6 1 6 20 35 20 35 4 36 4 36 3 36 15 40 7 11 22 7 11 22 7 11 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 13 14 13 14 13 14 2 17 2 17 18 34 18 34 19 37 19 37 19 38 19 38 4 40 4 40 18 39 18 39 17 39 17 39 -172.8877 8.4885 176.8895 59.0861 -64.9695 173.6056 -6.5676 -4.857 174.9699 -179.1824 -0.5027 -0.4809 178.1988 179.3965 -0.7386 0.646 -179.489 -0.5362 179.6091 0.2218 -179.7357 53.8989 -67.8983 171.617 -67.1525 171.0503 50.5655 174.5511 52.7539 -67.7309 171.1243 51.5843 -68.6956 -68.647 171.8129 51.533 51.2229 -68.3171 171.403 178.7045 59.1285 -61.4421 56.5924 -62.9836 176.4458 -63.539 176.885 56.3143 -69.4478 51.9705 171.7321 52.4282 173.8466 -66.3919 172.716 -65.8656 53.8959 173.9189 -62.3089 53.1897 -62.8959 60.8762 176.3748 56.5116 -179.7163 -64.2176 57.3373 -122.4699 -67.5775 112.6153 175.3194 -4.4878 -65.8049 115.2163 170.8204 -8.1584 54.6581 -124.3207 3.476 -177.8626 -177.5137 1.1477 178.1761 -1.9473 -0.8405 179.0361 177.7849 -1.7233 -0.727 179.7648 0.1388 179.8965 -179.7381 0.0197 0.1783 -179.8692 -178.3276 1.6249 -0.0181 -179.7354 179.4993 -0.2179 0.3089 -179.9757 -179.4476 0.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13361 LenP2D= 42910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00233 0.00243 0.00299 0.00454 0.00719 0.00752 0.00894 0.01059 0.01230 0.01505 0.01666 0.01700 0.01823 0.01959 0.02065 0.02091 0.02104 0.02109 0.02114 0.02121 0.02131 0.02184 0.02322 0.03232 0.03953 0.04412 0.04622 0.04976 0.05087 0.05145 0.05278 0.05303 0.05404 0.05434 0.05527 0.05549 0.05556 0.05637 0.05944 0.09281 0.09932 0.10579 0.12931 0.14078 0.14944 0.15049 0.15729 0.15891 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16042 0.16046 0.16079 0.16302 0.16462 0.17112 0.17893 0.20152 0.21992 0.22444 0.22665 0.23674 0.24045 0.24089 0.24579 0.25083 0.25272 0.26147 0.27635 0.28499 0.28639 0.28968 0.30011 0.30394 0.30807 0.31934 0.32193 0.32617 0.32950 0.33653 0.33961 0.34092 0.34111 0.34155 0.34222 0.34230 0.34265 0.34333 0.34358 0.34398 0.34631 0.34801 0.35005 0.35245 0.35556 0.35773 0.36024 0.36434 0.36795 0.38160 0.39348 0.39958 0.41719 0.42596 0.42896 0.44595 0.45910 0.46054 0.46440 0.48753 0.49113 0.55851 0.87165 RFO step: Lambda=-5.68820124D-08. 1 2 0.00135383 0.00000068 0.00000033 0.00000003 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 R37 R38 R39 R40 R41 R42 R43 R44 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.37764 2.66988 2.76819 2.71694 2.67813 2.67246 2.52581 2.68011 3.00499 2.92980 2.93587 2.93755 2.95287 2.88557 2.08442 2.87232 2.08467 2.08623 2.09049 2.08585 2.08787 2.09025 2.08708 2.09077 2.08920 2.09118 2.08938 2.69622 2.67074 2.67182 2.67438 2.07198 2.62025 2.04941 2.05203 2.67314 2.06785 2.66514 2.06883 2.07052 2.05507 2.07910 2.09195 2.09305 2.05292 2.27079 2.15821 1.85417 1.83878 1.95193 1.88943 1.91003 1.91523 1.90662 1.88953 1.98818 1.93659 1.85201 1.88892 1.87281 1.92397 1.96444 1.89807 1.88372 1.91366 1.90934 1.89315 1.91396 1.94407 1.94619 1.89271 1.87873 1.88619 1.91575 1.95975 1.94106 1.87803 1.88485 1.88173 1.95171 1.94970 1.91806 1.88546 1.87494 1.88100 2.06959 2.14976 2.06380 2.10419 2.12255 2.05645 2.00835 2.15812 2.11672 2.12260 2.06686 2.09372 1.84733 2.14574 2.28976 1.95051 2.11969 2.21299 2.08523 2.11404 2.08391 2.08571 2.09632 2.10115 2.09958 2.08412 2.09949 1.93398 2.10919 2.24001 1.83606 1.94171 1.94574 1.91477 1.91388 1.91038 -3.05423 0.08630 3.09640 1.02426 -1.11359 3.06855 -0.08089 -0.06631 3.06744 -3.13651 -0.02064 -0.00076 3.11511 3.14023 -0.00233 0.00401 -3.13856 -0.00540 3.13722 0.00491 -3.13334 0.86266 -1.27412 2.91909 -1.24942 2.89698 0.80701 2.97784 0.84106 -1.24891 3.06849 0.97323 -1.13554 -1.11764 3.07029 0.96152 0.95133 -1.14392 3.03049 -3.14102 1.05405 -1.05631 1.00749 -1.08063 3.09220 -1.07203 3.12304 1.01268 -1.18390 0.93174 3.01866 0.95848 3.07412 -1.12214 3.04342 -1.12412 0.96280 2.91115 -1.24802 0.80243 -1.20930 0.91471 2.96517 0.86672 2.99073 -1.24200 1.26943 -1.86393 -0.92397 2.22585 -2.96730 0.18253 -1.29696 1.84423 2.87109 -0.27090 0.79700 -2.34499 0.01242 -3.12813 -3.12879 0.01384 3.13411 -0.00669 -0.00786 3.13452 3.13232 -0.00721 -0.01040 3.13325 -0.00147 -3.14156 3.13932 -0.00077 -0.00251 3.13543 -3.11541 0.02253 0.00066 -3.13874 3.14022 0.00083 0.00520 -3.13861 -3.13791 0.00147 -0.00005 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 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0.00018 0.00012 0.00012 0.00007 -0.00029 -0.00026 -0.00024 -0.00021 -0.00006 0.00019 -0.00010 0.00014 0.00039 0.00013 -0.00055 -0.00025 -0.00006 -0.00035 -0.00033 -0.00013 -0.00042 -0.00040 0.00000 -0.00028 -0.00026 0.00038 0.00039 0.00036 0.00050 0.00051 0.00048 0.00029 0.00030 0.00027 0.00031 0.00031 0.00032 0.00008 0.00009 0.00009 0.00025 0.00025 0.00026 -0.00003 -0.00004 -0.00001 0.00018 0.00018 0.00020 0.00001 0.00001 0.00003 -0.00020 -0.00018 -0.00024 0.00014 0.00016 0.00010 -0.00001 0.00001 -0.00006 -0.00065 -0.00059 -0.00090 -0.00084 -0.00066 -0.00060 0.00030 0.00048 0.00026 0.00044 0.00037 0.00054 0.00010 0.00021 -0.00006 0.00005 -0.00016 -0.00012 0.00001 0.00005 0.00004 -0.00001 -0.00009 -0.00014 -0.00003 -0.00001 -0.00006 -0.00005 0.00049 0.00016 0.00046 0.00013 0.00007 -0.00005 0.00012 0.00000 -0.00001 0.00011 -0.00003 0.00009 -0.00004 0.00007 0.00000 -0.00005 0.00005 0.00003 0.00003 -0.00003 -0.00011 0.00003 -0.00008 0.00009 0.00006 -0.00008 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00006 -0.00007 -0.00003 -0.00003 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 0.00003 -0.00006 0.00008 -0.00002 -0.00001 0.00028 0.00003 -0.00005 -0.00010 -0.00005 -0.00012 0.00017 0.00022 -0.00013 0.00003 -0.00031 -0.00001 0.00000 0.00002 0.00005 0.00003 0.00001 -0.00011 0.00003 -0.00007 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00005 0.00001 0.00005 0.00001 -0.00008 -0.00003 0.00009 0.00005 -0.00004 0.00001 -0.00010 0.00006 0.00004 0.00006 -0.00001 -0.00006 -0.00004 -0.00003 0.00007 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00008 -0.00008 -0.00005 0.00006 -0.00001 0.00002 0.00005 -0.00006 0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00005 -0.00008 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00010 -0.00013 0.00043 0.00047 0.00040 -0.00001 0.00005 -0.00004 0.00002 -0.00004 -0.00013 -0.00002 -0.00011 -0.00036 0.00009 -0.00038 0.00007 0.00060 0.00012 -0.00061 -0.00035 0.00021 -0.00013 -0.00016 0.00015 -0.00019 -0.00023 0.00030 -0.00004 -0.00008 0.00056 0.00055 0.00058 0.00071 0.00069 0.00072 0.00048 0.00046 0.00049 0.00022 0.00021 0.00026 -0.00008 -0.00008 -0.00003 0.00011 0.00011 0.00015 -0.00013 -0.00014 -0.00009 0.00015 0.00014 0.00019 -0.00007 -0.00008 -0.00003 -0.00028 -0.00024 -0.00034 0.00015 0.00020 0.00010 -0.00001 0.00003 -0.00007 -0.00106 -0.00113 -0.00146 -0.00152 -0.00110 -0.00116 0.00047 0.00056 0.00043 0.00052 0.00054 0.00063 0.00008 0.00011 -0.00001 0.00003 -0.00007 0.00000 0.00002 0.00009 -0.00003 -0.00007 -0.00007 -0.00011 -0.00002 -0.00001 -0.00009 -0.00009 0.00038 0.00010 0.00048 0.00020 0.00007 -0.00005 0.00011 -0.00001 -0.00002 0.00010 -0.00003 0.00009 2.37760 2.66995 2.76819 2.71689 2.67818 2.67248 2.52585 2.68008 3.00488 2.92982 2.93579 2.93764 2.95293 2.88548 2.08443 2.87232 2.08467 2.08626 2.09046 2.08580 2.08780 2.09022 2.08705 2.09072 2.08917 2.09116 2.08933 2.69620 2.67078 2.67180 2.67437 2.07196 2.62021 2.04940 2.05202 2.67313 2.06781 2.66509 2.06882 2.07052 2.05505 2.07909 2.09191 2.09301 2.05294 2.27073 2.15829 1.85415 1.83876 1.95221 1.88946 1.90999 1.91513 1.90657 1.88941 1.98835 1.93681 1.85188 1.88895 1.87249 1.92396 1.96444 1.89809 1.88377 1.91369 1.90935 1.89304 1.91399 1.94400 1.94620 1.89274 1.87872 1.88619 1.91577 1.95972 1.94100 1.87804 1.88490 1.88174 1.95163 1.94967 1.91815 1.88551 1.87490 1.88100 2.06950 2.14982 2.06384 2.10425 2.12254 2.05639 2.00831 2.15809 2.11679 2.12260 2.06689 2.09369 1.84732 2.14579 2.28971 1.95051 2.11977 2.21291 2.08519 2.11409 2.08390 2.08573 2.09637 2.10109 2.09960 2.08415 2.09944 1.93402 2.10920 2.23996 1.83598 1.94171 1.94578 1.91477 1.91387 1.91042 -3.05433 0.08616 3.09683 1.02473 -1.11320 3.06853 -0.08085 -0.06635 3.06746 -3.13655 -0.02078 -0.00077 3.11500 3.13987 -0.00224 0.00363 -3.13849 -0.00481 3.13734 0.00430 -3.13369 0.86288 -1.27424 2.91893 -1.24928 2.89679 0.80678 2.97814 0.84102 -1.24899 3.06905 0.97377 -1.13496 -1.11693 3.07098 0.96224 0.95181 -1.14346 3.03099 -3.14080 1.05426 -1.05605 1.00741 -1.08071 3.09216 -1.07192 3.12315 1.01284 -1.18404 0.93160 3.01857 0.95863 3.07426 -1.12195 3.04335 -1.12420 0.96277 2.91087 -1.24826 0.80210 -1.20915 0.91491 2.96527 0.86670 2.99076 -1.24206 1.26836 -1.86506 -0.92543 2.22433 -2.96840 0.18137 -1.29649 1.84479 2.87151 -0.27039 0.79754 -2.34436 0.01250 -3.12802 -3.12879 0.01387 3.13404 -0.00668 -0.00785 3.13461 3.13228 -0.00729 -0.01047 3.13314 -0.00149 -3.14157 3.13922 -0.00086 -0.00213 3.13553 -3.11492 0.02273 0.00072 -3.13879 3.14033 0.00082 0.00518 -3.13851 -3.13793 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.008579 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022659e-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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 11 13 21 11 15 16 16 20 6 8 9 10 7 11 22 12 23 24 25 26 27 28 29 30 31 32 33 13 14 17 18 34 20 35 36 19 37 19 38 39 40 41 42 43 1.2582 1.4128 1.4649 1.4377 1.4172 1.4142 1.3366 1.4183 1.5902 1.5504 1.5536 1.5545 1.5626 1.527 1.103 1.52 1.1032 1.104 1.1062 1.1038 1.1049 1.1061 1.1044 1.1064 1.1056 1.1066 1.1057 1.4268 1.4133 1.4139 1.4152 1.0964 1.3866 1.0845 1.0859 1.4146 1.0943 1.4103 1.0948 1.0957 1.0875 1.1002 1.107 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 11 11 15 16 6 6 6 8 8 9 5 5 5 7 7 11 6 6 6 12 12 23 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 1 1 3 7 7 13 2 2 12 12 12 18 3 3 20 3 3 4 13 13 19 14 14 19 17 17 18 4 4 15 2 2 2 41 41 42 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 15 16 16 20 8 9 10 9 10 10 7 11 22 11 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 6 6 13 14 14 12 17 17 18 34 34 20 35 35 4 36 36 19 37 37 19 38 38 18 39 39 15 40 40 41 42 43 42 43 43 117.6235 130.1069 123.6563 106.2359 105.3542 111.8376 108.2563 109.4368 109.7347 109.2413 108.262 113.9142 110.9583 106.1125 108.2271 107.3038 110.2352 112.5539 108.7516 107.9292 109.6446 109.3972 108.4696 109.6617 111.3869 111.5085 108.4443 107.6431 108.0706 109.7644 112.2854 111.2143 107.603 107.9939 107.8153 111.8247 111.7096 109.897 108.0288 107.4262 107.7732 118.5791 123.1724 118.2469 120.5611 121.6132 117.8257 115.0701 123.6509 121.2789 121.6163 118.4225 119.9612 105.8443 122.9419 131.1935 111.7558 121.4492 126.7949 119.4751 121.1254 119.3994 119.5024 120.1104 120.3871 120.2971 119.411 120.2917 110.8088 120.8478 128.343 105.1986 111.252 111.4829 109.708 109.6571 109.4568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 21 21 13 13 13 15 15 16 16 11 11 16 16 11 11 15 15 20 20 16 16 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 11 11 11 22 22 22 5 5 7 7 22 22 6 6 23 23 24 24 7 7 14 14 7 7 13 13 2 2 12 12 12 12 34 34 3 3 35 35 13 13 37 37 14 14 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 13 13 21 21 21 11 11 11 11 15 15 15 15 16 16 16 16 16 16 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 12 17 41 42 43 1 6 1 6 20 35 20 35 4 36 4 36 3 36 15 40 7 11 22 7 11 22 7 11 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 23 24 12 23 24 12 23 24 1 3 1 3 1 3 13 14 13 14 13 14 2 17 2 17 18 34 18 34 19 37 19 37 19 38 19 38 4 40 4 40 18 39 18 39 17 39 17 -174.9946 4.9445 177.4106 58.6856 -63.8042 175.8148 -4.6349 -3.7991 175.7512 -179.7087 -1.1827 -0.0434 178.4826 179.922 -0.1337 0.2295 -179.8261 -0.3097 179.7496 0.2813 -179.5274 49.4269 -73.0015 167.2517 -71.5867 165.9849 46.2381 170.6177 48.1893 -71.5575 175.8113 55.7619 -65.0616 -64.0362 175.9144 55.0908 54.5075 -65.5419 173.6345 -179.9672 60.3927 -60.5221 57.7247 -61.9154 177.1698 -61.4226 178.9373 58.0224 -67.8327 53.3847 172.9566 54.9168 176.1342 -64.2939 174.3753 -64.4073 55.1645 166.7966 -71.5065 45.976 -69.2876 52.4093 169.8919 49.6593 171.3562 -71.1612 72.7328 -106.7954 -52.9398 127.5321 -170.0138 10.458 -74.3105 105.6668 164.5012 -15.5215 45.6648 -134.3579 0.7119 -179.2288 -179.2663 0.793 179.5716 -0.3831 -0.4505 179.5948 179.4685 -0.4133 -0.5961 179.5221 -0.0845 -179.998 179.8695 -0.044 -0.1436 179.647 -178.4996 1.291 0.0376 -179.8366 179.9214 0.0473 0.2979 -179.8291 -179.7889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 264.1940999999998 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0.51450 0.82532 0.86895 0.91348 0.17170 0.14501 0.17771 1.17432 0.81425 0.75041 0.68629 0.89141 0.97959 0.78086 0.15645 0.20530 0.10623 0.50541 0.23162 0.51137 0.23622 0.50777 0.26070 0.51496 0.27337 0.50799 0.21437 0.51812 0.26268 0.51416 0.26251 0.51707 0.26383 0.51607 0.27037 0.51563 0.24239 0.51615 0.26466 0.51453 0.26344 0.51806 0.23163 0.51479 0.20640 0.50877 0.20685 0.51968 0.23581 0.51899 0.24979 0.51852 0.25225 0.51876 0.22127 0.51459 0.24359 0.51574 0.24993 0.51716 0.26017 -4.0780 -3.5674 1.7235 5.6857 -124.3579 -131.8564 -120.0227 -10.1238 -8.5617 -6.8630 1.0544 -6.4441 5.3896 -10.1238 -8.5617 -6.8630 -24.4811 8.5434 9.6885 -27.9449 13.0812 19.2891 -32.0887 19.5635 -26.1755 -9.3314 -3178.0855 -3051.5413 -1446.1154 245.5335 -194.8771 159.6370 -229.7587 -103.9220 -149.0027 -999.6886 -814.5463 -724.3376 -116.4325 -71.4337 80.3088 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 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,17,20,15,7,16,12,6,13,11,5,4,3,1,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,20.1/rA:43O1ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s3s6;s7;s2s12;s12;s3;s3s4;s13;s14;s17s18;s4s15;s2;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.251188 0.000000 2.319665 4.704460 0.000000 4.136764 6.523130 2.277655 0.000000 3.183954 4.188288 3.550134 5.683830 0.000000 2.452986 3.177338 2.544956 4.808448 1.590172 0.000000 2.956423 2.798468 3.656033 5.870994 2.642884 1.562590 0.000000 3.217082 5.239828 4.456364 6.569678 1.550382 2.601241 3.046161 0.000000 4.641987 3.849953 4.725101 6.811092 1.553597 2.547580 3.198673 2.538503 0.000000 3.557015 5.218109 3.378264 5.108282 1.554483 2.567137 3.979143 2.531511 2.518661 0.000000 1.258191 4.298425 1.437741 3.642702 2.568531 1.526977 2.503193 3.203946 3.895247 2.904630 0.000000 3.591401 2.395852 3.831276 5.761996 3.980181 2.563966 1.519966 4.537618 4.433571 5.130294 3.084638 0.000000 4.774727 1.412839 4.412401 6.140388 4.629068 3.275000 2.559554 5.481379 4.707843 5.686951 4.003819 1.426777 0.000000 3.655975 3.688990 4.175291 5.811207 5.002384 3.556604 2.561202 5.322191 5.691943 6.052296 3.525675 1.413295 2.432199 0.000000 3.674574 4.408632 1.417206 2.308948 4.054273 3.086028 4.251853 5.284247 4.863610 3.752106 2.588599 4.224828 4.343353 4.778028 0.000000 2.825324 6.023079 1.414203 1.336602 4.755440 3.875751 4.871738 5.450587 6.039691 4.355169 2.514115 4.930162 5.573213 4.942687 2.264768 0.000000 5.748587 2.491781 5.202366 6.556016 5.993873 4.565379 3.865558 6.844049 6.092490 6.956819 5.039680 2.475778 1.413868 2.820924 4.999800 6.167268 0.000000 4.850410 4.232397 4.997076 6.240433 6.288542 4.772095 3.868042 6.717055 6.887400 7.259161 4.663579 2.469272 2.821775 1.415223 5.379689 5.594436 2.450088 0.000000 5.773508 3.763581 5.455630 6.599148 6.703117 5.178836 4.370651 7.369153 7.051112 7.649654 5.310195 2.850744 2.442994 2.440844 5.477612 6.171781 1.414567 1.410330 0.000000 4.516398 5.641014 2.236980 1.418253 5.318571 4.417054 5.546079 6.473352 6.181911 4.783441 3.651207 5.382577 5.465746 5.707425 1.386574 2.191306 5.882943 6.103974 6.186159 0.000000 6.649071 1.464864 5.820505 7.389103 5.405413 4.530052 4.258475 6.550101 4.803205 6.293135 5.626158 3.737413 2.461938 4.892208 5.234648 7.096262 2.880024 5.128787 4.293641 6.327173 0.000000 3.327323 2.536945 2.607630 4.684436 2.172296 1.103028 2.164181 3.504948 2.610663 2.848555 2.171046 2.698999 2.903707 3.852410 2.595997 4.021783 4.135466 4.852301 4.962695 3.982495 3.722606 0.000000 2.608363 3.863447 3.999936 6.173758 2.967143 2.183329 1.103159 2.808995 3.773847 4.282616 2.661119 2.157466 3.448740 2.654038 4.881115 5.022842 4.621703 4.060839 4.857744 6.088813 5.315898 3.068677 0.000000 3.941466 2.578805 4.563142 6.797217 2.753473 2.173147 1.103984 3.127419 2.762776 4.242413 3.445437 2.154916 2.761975 3.344971 4.980569 5.853881 4.123867 4.540408 4.843744 6.333776 3.925201 2.544247 1.790918 0.000000 4.146971 6.083571 5.277905 7.274786 2.186683 3.556940 4.099128 1.106237 2.806873 2.718905 4.145116 5.603464 6.469879 6.425502 6.032718 6.208252 7.855184 7.819203 8.441898 7.172898 7.304437 4.335451 3.886413 4.033200 0.000000 2.504092 5.762458 4.144892 6.129438 2.206834 2.828774 3.282398 1.103787 3.511559 2.835194 2.875728 4.643826 5.763410 5.162596 5.206893 4.914750 7.041216 6.555097 7.373577 6.267327 7.147718 3.859738 2.787185 3.676193 1.792971 0.000000 3.659956 5.028793 5.070312 7.276673 2.209173 2.905675 2.759693 1.104853 2.761396 3.506989 3.709587 4.254006 5.223568 5.030060 5.884892 6.125254 6.578456 6.426689 7.086153 7.141857 6.345078 3.805487 2.393812 2.608047 1.784754 1.787626 0.000000 5.356777 4.897191 5.551641 7.554940 2.190740 3.520289 4.184486 2.756621 1.106111 2.761094 4.728976 5.495713 5.799789 6.719875 5.713194 6.787028 7.184782 7.952154 8.147352 6.966962 5.746740 3.653930 4.606036 3.699706 2.568474 3.795006 3.050815 0.000000 4.943741 3.451753 5.256359 7.439678 2.221441 2.811346 2.879885 2.828336 1.104433 3.505632 4.284610 4.070453 4.309818 5.357606 5.440390 6.609695 5.694417 6.530880 6.665764 6.810374 4.411759 2.925909 3.459756 2.110799 3.222314 3.826899 2.598756 1.783855 0.000000 5.086576 3.496126 4.648101 6.570348 2.209467 2.797176 3.614013 3.512537 1.106390 2.754834 4.121808 4.570343 4.542810 5.899583 4.459341 5.994180 5.839012 6.954498 6.923553 5.741864 4.216326 2.401350 4.402908 3.235097 3.804350 4.379644 3.803430 1.789882 1.786497 0.000000 3.017597 5.856605 3.034491 4.570843 2.217316 2.892035 4.281465 2.757114 3.501098 1.105557 2.637949 5.364608 6.095593 6.061730 3.707529 3.719280 7.295781 7.265232 7.808456 4.547923 7.019497 3.363448 4.383063 4.765625 2.998654 2.612468 3.812097 3.755760 4.389897 3.805546 0.000000 4.032277 4.959036 3.155809 4.663756 2.216664 2.771555 4.290970 3.510985 2.815839 1.106604 3.110884 5.205264 5.520032 6.186558 3.110261 4.170103 6.696428 7.257391 7.476493 4.093638 5.866286 2.623009 4.810419 4.563989 3.767132 3.830681 4.384757 3.187309 3.830473 2.596197 1.790002 0.000000 4.495096 5.993869 4.460157 6.057937 2.192885 3.532029 4.816809 2.804496 2.711094 1.105651 3.971234 6.072087 6.598275 7.041817 4.770470 5.353833 7.908201 8.283416 8.661295 5.732385 6.986316 3.795741 5.063030 4.904575 2.534930 3.252074 3.785120 2.488981 3.750343 3.022887 1.782374 1.787175 0.000000 3.160780 4.555900 4.238240 5.871168 5.003499 3.705138 2.751794 5.037559 5.899564 6.024904 3.414715 2.162110 3.423660 1.096445 5.124255 4.839542 3.917362 2.180583 3.435462 6.004989 5.855204 4.269075 2.398368 3.632156 6.131006 4.689884 4.750382 6.846560 5.612688 6.270796 5.880881 6.321732 6.984650 0.000000 4.164607 3.602435 2.203675 3.372083 3.795944 2.868517 3.985798 5.194401 4.276202 3.671654 2.939349 3.966684 3.814522 4.789977 1.084503 3.303630 4.550168 5.395988 5.288416 2.253770 4.300563 2.041973 4.807289 4.515910 5.920312 5.340041 5.704423 5.167289 4.802190 3.701094 3.942198 2.911488 4.630254 5.299208 0.000000 2.593822 6.693302 2.186678 2.168938 5.083596 4.297693 5.140519 5.479488 6.502481 4.741540 2.790695 5.280537 6.133374 5.092643 3.298596 1.085886 6.741718 5.798778 6.586051 3.253698 7.870278 4.681081 5.055807 6.172650 6.222329 4.753404 6.136526 7.195002 7.032246 6.621576 3.931717 4.784007 5.683631 4.757229 4.291829 0.000000 6.710064 2.772764 5.928576 7.133210 6.675972 5.328618 4.748183 7.644479 6.586551 7.575779 5.897711 3.471134 2.189952 3.915124 5.494760 6.902508 1.094256 3.436012 2.172121 6.303934 2.564924 4.728000 5.590974 4.861056 8.606179 7.929124 7.392818 7.654382 6.188057 6.184786 8.002597 7.198495 8.486636 5.011568 4.919294 7.572692 0.000000 5.293860 5.326794 5.597417 6.606107 7.127204 5.628916 4.741061 7.428176 7.840680 8.049712 5.309744 3.455978 3.916533 2.180807 6.089915 5.966908 3.443945 1.094778 2.179358 6.659916 6.201790 5.801370 4.745270 5.469294 8.533444 7.138320 7.138799 8.885092 7.499415 7.960228 7.939872 8.092920 9.085176 2.512019 6.246209 6.023409 4.340902 0.000000 6.748581 4.658133 6.317135 7.203060 7.773868 6.239149 5.466287 8.461244 8.097758 8.672794 6.302510 3.946406 3.433543 3.437737 6.245630 6.910050 2.173415 2.179083 1.095674 6.795741 4.942919 5.967408 5.934014 5.916616 9.534984 8.445225 8.178256 9.196830 7.709668 7.913628 8.813863 8.443202 9.695400 4.346401 6.081742 7.328167 2.489787 2.516774 0.000000 5.598151 6.139141 3.302329 2.185358 6.173239 5.314446 6.431299 7.418847 6.878793 5.570739 4.691367 6.173361 6.050747 6.531927 2.230724 3.219867 6.323126 6.782253 6.682452 1.087495 6.603694 4.730534 7.057025 7.147471 8.076389 7.281144 8.088165 7.640382 7.521226 6.300989 5.424451 4.746138 6.446118 6.927158 2.775788 4.245067 6.578913 7.340112 7.176770 0.000000 7.038208 2.049718 6.201403 7.821602 5.294301 4.725883 4.632336 6.484273 4.417415 6.114219 5.971865 4.442525 3.339158 5.718424 5.563346 7.534689 3.953373 6.111171 5.361918 6.695257 1.100214 3.885787 5.699342 4.126496 7.100481 7.212031 6.315922 5.229894 4.063888 3.722972 6.967046 5.663303 6.661179 6.602767 4.540931 8.333491 3.658697 7.197892 6.040353 6.939388 0.000000 7.318421 2.132343 6.685619 8.268326 6.209358 5.305845 4.744372 7.207153 5.577054 7.230027 6.397305 4.069380 2.765036 5.080397 6.192735 7.932996 2.861453 5.148238 4.200324 7.264888 1.107013 4.625061 5.716254 4.327090 7.983931 7.803322 6.854371 6.496890 5.011134 5.108428 7.940897 6.884397 7.913776 6.077514 5.315381 8.648258 2.384948 6.175722 4.725926 7.548934 1.804827 0.000000 6.875552 2.135644 5.708038 6.979555 5.893685 4.901202 4.835766 7.153940 5.439198 6.577927 5.786564 4.146431 2.805114 5.158643 4.915433 6.877951 2.870534 5.206938 4.229370 5.832530 1.107596 3.972743 5.903444 4.708336 7.929911 7.663456 7.074009 6.399047 5.222704 4.729036 7.235072 6.000422 7.332763 6.166640 3.996868 7.735917 2.335341 6.235738 4.736714 5.959065 1.804739 1.808060 0.000000 0.3498515 0.2644605 0.2091771 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= 247 247 247 248 248 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13238 LenP2D= 42217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.67D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 247 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.288715281284 -919.275097002970 0.013618278314 -919.574667283122 -0.299570280152 -919.635661488441 -0.060994205319 -919.711253064759 -0.075591576317 -919.714594923456 -0.003341858697 -919.714963385367 -0.000368461911 -919.715018793319 -0.000055407952 -919.715028380037 -0.000009586718 -919.714771766553 0.000256613484 -919.714772771591 -0.000001005038 -919.714772638888 0.000000132703 -919.714773327499 -0.000000688611 -919.714773367585 -0.000000040086 -919.714773370066 -0.000000002481 -919.714773370574 -0.000000000509 -919.714773370611 -0.000000000037 -919.714773370645 -0.000000000034 -919.714773371 18 9.159497274727e+02 -5.676202619172e+03 2.073139488510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60440041e+00 -1.40353624e+00 6.78068347e-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 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034927227 0.005812360 -0.059802407 0.002242501 -0.009313382 0.004017479 -0.002299657 0.008878007 0.011790558 0.005571356 0.007037252 -0.001586334 0.000028858 0.000499607 0.001498996 -0.001368482 -0.004535648 0.013298270 -0.005190579 -0.012065619 -0.007139238 0.005279942 0.002940212 -0.007032457 -0.001183122 -0.001651947 -0.000123570 0.004274360 -0.001489159 0.000017488 -0.028607658 0.005537449 0.057031788 -0.001638725 0.000510637 -0.004902523 0.006479013 -0.001129942 -0.008171504 0.002355705 0.001497283 -0.006584482 0.005476789 0.000144032 -0.004804029 -0.011928567 -0.013515478 0.004915955 -0.002389474 -0.000149764 0.004015313 -0.000394985 0.007537558 -0.008596164 -0.007577699 0.008269286 0.000612336 0.005647918 -0.001880328 -0.009269917 0.007449530 -0.009797519 0.001261419 0.007942570 -0.000807560 -0.014934890 -0.001045186 0.003662486 0.003744653 0.002698695 0.004236522 0.001505584 0.003902755 -0.006470280 0.002537033 0.000496937 0.001069631 0.000262143 -0.006218963 -0.002974524 -0.003665542 0.004890271 -0.004708353 -0.000916361 -0.004102700 -0.001664636 -0.003224138 -0.001951057 0.002346276 0.007443576 0.002907672 0.004657635 -0.002591581 -0.003766406 0.002654111 0.007025843 0.002451009 -0.006392287 -0.000212705 0.001967600 -0.001556865 -0.002227778 -0.003624359 -0.003158369 0.001877713 0.001572894 0.000865334 -0.001344084 -0.003294868 0.000457480 0.005278699 -0.000769834 0.003392489 -0.003403002 -0.002486368 0.002961275 0.000302306 -0.003682964 0.002420363 0.006924404 -0.004609520 -0.000099815 0.007097387 -0.008119494 0.000142312 0.001241005 -0.002312934 0.005831878 0.006832761 0.059802407 0.009726219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.727154123476 -919.727167068407 -0.000012944932 -919.727166936091 0.000000132316 -919.727167138358 -0.000000202267 -919.727167151869 -0.000000013511 -919.727167155749 -0.000000003880 -919.727167156069 -0.000000000320 -919.727167156071 -0.000000000002 -919.727167156067 0.000000000004 -919.727167156 9 9.151560860859e+02 -5.594938233494e+03 2.032997027223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802167 -18.767852 -14.072351 -13.997461 -10.029352 -9.967728 -9.960929 -9.957695 -9.943457 -9.927936 -9.926576 -9.923241 -9.916276 -9.910763 -9.910233 -9.905696 -9.904842 -9.902533 -9.887397 -9.886644 -9.878833 -0.984936 -0.975216 -0.934165 -0.817110 -0.782697 -0.760437 -0.713390 -0.689896 -0.685310 -0.671515 -0.641086 -0.626664 -0.617955 -0.609454 -0.577348 -0.547798 -0.544511 -0.527327 -0.518536 -0.488442 -0.481371 -0.461199 -0.437015 -0.432128 -0.429253 -0.421639 -0.419479 -0.406195 -0.403246 -0.399289 -0.393071 -0.385494 -0.378504 -0.374140 -0.371067 -0.363924 -0.362429 -0.341814 -0.339019 -0.333741 -0.330681 -0.325026 -0.320696 -0.317227 -0.305247 -0.295180 -0.290296 -0.286106 -0.280225 -0.275116 -0.257850 -0.232653 -0.225448 -0.218437 -0.216078 -0.198030 -0.088496 -0.040213 -0.030265 -0.003654 0.008337 0.026463 0.064780 0.078820 0.086635 0.093669 0.096529 0.103261 0.103590 0.106636 0.113652 0.114637 0.120482 0.126612 0.133325 0.142553 0.142912 0.145676 0.148454 0.149730 0.153131 0.157571 0.163694 0.164809 0.167584 0.172287 0.175376 0.183782 0.185218 0.191443 0.192733 0.212911 0.217168 0.223095 0.227459 0.229099 0.239610 0.244305 0.246728 0.252665 0.254773 0.259381 0.269390 0.275068 0.281077 0.287215 0.289782 0.294236 0.303876 0.308753 0.313860 0.316327 0.323878 0.327804 0.334242 0.342351 0.349312 0.355967 0.363265 0.366395 0.370701 0.377309 0.380319 0.383394 0.387428 0.399780 0.406211 0.410796 0.417436 0.418977 0.424021 0.434602 0.438761 0.447240 0.451567 0.463160 0.471184 0.478729 0.480336 0.491876 0.503913 0.514552 0.528766 0.529852 0.543957 0.557250 0.566408 0.590243 0.594151 0.605469 0.616563 0.621628 0.629805 0.646676 0.653737 0.663063 0.686664 0.708438 0.716010 0.726115 0.737759 0.748675 0.778802 0.787568 0.803304 0.831946 0.835429 0.848249 0.858189 0.869041 0.885572 0.914759 0.926656 0.940062 0.953033 0.953961 0.977143 0.989689 1.002196 1.009491 1.021912 1.038369 1.040748 1.058045 1.070556 1.080382 1.084131 1.095921 1.122025 1.129801 1.140464 1.159328 1.166154 1.183003 1.187618 1.209929 1.218289 1.225769 1.249239 1.260425 1.278279 1.319323 1.327986 1.350238 1.353500 1.421687 1.435548 1.474027 1.510092 1.544615 1.771865 1.790876 22.324891 22.388209 22.440885 22.474996 22.505341 22.545561 22.562773 22.585603 22.639039 22.646930 22.654536 22.668795 22.674421 22.680440 22.701581 22.718519 22.785135 31.470535 31.511790 41.556290 41.570223 29.116572 29.116335 22.043782 22.047583 15.956284 15.955332 15.958285 15.954979 15.955954 15.961338 15.955389 15.955984 15.954128 15.954301 15.955849 15.954647 15.955764 15.955755 15.956172 15.956004 15.956055 2.395462 2.533224 2.020954 2.130989 1.521712 1.388400 1.469042 1.775201 1.672554 1.606271 1.643377 1.453172 1.339530 1.583177 1.606269 1.519377 1.547717 1.549521 1.367929 1.448872 1.394385 1.332288 1.209971 1.409137 1.289329 1.214503 1.380780 1.212658 1.423101 1.187344 1.115177 1.263351 1.399779 1.495531 1.635372 1.219832 1.191213 1.195490 1.295579 1.206337 1.288225 1.420656 1.163369 1.341751 1.357097 1.666798 1.339411 1.381294 1.508533 1.653713 1.809938 2.236439 1.220417 1.331426 1.998971 1.639604 1.937647 1.427625 1.574720 1.907491 1.781564 1.721391 1.344103 1.147293 1.295186 1.425051 1.663266 1.241243 1.388420 1.527425 1.234432 1.361696 1.219154 1.363809 1.269757 1.221367 1.339134 1.258464 1.388076 1.291579 1.241837 1.178876 1.719025 1.204169 1.226815 1.051084 1.436697 1.156071 1.622196 1.395457 1.391502 1.374713 1.259454 1.420021 1.322895 1.428630 1.475752 1.572893 1.766563 1.350815 1.305631 1.504376 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57.398961 57.406452 57.398305 57.390342 57.408349 57.403444 57.405839 57.397365 57.400774 57.397982 57.396429 57.390024 57.406185 57.392417 57.385529 57.383523 80.072927 80.070135 105.840970 105.840371 9.151560860859D+02 PT5875.600S 2017-10-11T06:18:04.000+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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.186225 -0.305541 -0.236619 -0.085004 0.336138 -0.172530 -0.658552 -0.784980 -0.754092 -0.766403 0.214646 0.442126 0.183572 -0.429255 -0.122039 -0.169421 -0.377512 -0.251994 -0.236387 -0.366704 -0.545110 0.262978 0.252412 0.231531 0.211674 0.277643 0.219203 0.223325 0.219098 0.213562 0.241980 0.219193 0.222035 0.250314 0.278814 0.284377 0.244509 0.231219 0.229228 0.259968 0.241818 0.234335 0.222667 0.00000 -9.96773 -9.96093 -9.95770 -9.94346 -9.92794 -9.92658 -9.92324 -9.91628 -9.91076 -9.91023 -9.90570 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85913 0.97371 0.87087 1.06352 1.24181 1.07002 0.35019 0.42076 0.24174 1.13232 0.85938 0.94151 0.90946 1.18428 1.16274 1.08347 0.38085 0.37344 0.26269 1.15930 0.83087 0.83936 0.72317 1.05333 1.02289 0.99755 0.30267 0.18571 0.09432 1.15989 0.83024 0.89660 0.77363 0.92798 1.05607 0.90105 0.25907 0.29558 -0.01718 1.17444 0.81401 0.72710 0.49571 0.84778 0.82617 0.86563 -0.01466 0.00630 -0.03667 1.17433 0.81389 0.72101 0.64864 0.86022 0.84710 0.91685 0.03821 0.02332 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0.250631 0.255021 0.228900 0.204113 0.260011 0.223571 0.214619 0.220584 0.207830 0.236787 0.218390 0.218159 0.250344 0.263306 0.288396 0.236813 0.228769 0.225938 0.255624 0.242283 0.227102 0.219800 0.00000 -1.58338652e+00 -1.39591743e+00 9.32595390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0246 -3.5481 2.3704 5.8656 -124.9297 -130.6951 -121.1120 -10.6999 -8.4076 -6.7826 0.6492 -5.1162 4.4669 -10.6999 -8.4076 -6.7826 -66.9457 10.0825 30.7589 -38.2735 -6.3929 22.3303 -24.4173 24.0009 -19.3421 -3.5604 -3843.7838 -2968.6925 -1383.6299 22.1449 -352.7232 -40.1073 -152.4501 -160.9282 -56.6417 -1144.6366 -916.9802 -682.7398 -121.1335 -96.3749 53.8751 0 -919.7271672 4.447E-9 1.9E-5 0.4826883,-3.8037539,3.3210656,-7.9551034,-6.2508279,-5.0427126 C01 [X(C17H22N2O2)] -1.5833865 -1.3959174 0.9325954 @ -0.000008662 0.000014491 0.000055042 -0.000016204 -0.000035519 0.000002543 -0.000021988 0.000011060 -0.000064923 -0.000046614 0.000036467 0.000019206 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-0.000008456 0.000000295 -0.000000256 -0.000005596 -0.000007790 -0.000000175 0.000017087 -0.000003599 -0.000005937 0.000005394 0.000004667 -0.000002649 0.000012466 0.000003759 0.000002119 0.000011683 0.000015907 0.000002933 0.000000378 -0.000017631 -0.000005508 0.000004611 0.000011857 -0.000001312 -0.000000911 -0.000004084 -0.000000712 -0.000013620 0.000002147 0.000004142 -0.000003928 -0.000007814 0.000013937 -0.000012537 -0.000002664 -0.000002378 -0.000020791 -0.000012754 264.1940999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,17,20,15,7,16,12,6,13,11,5,4,3,1,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,20.1/rA:43O1ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s3s6;s7;s2s12;s12;s3;s3s4;s13;s14;s17s18;s4s15;s2;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000184954 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:8,9,10,21,18,19,14,17,20,15,7,16,12,6,13,11,5,4,3,1,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,20.1/rA:43O1ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s3s6;s7;s2s12;s12;s3;s3s4;s13;s14;s17s18;s4s15;s2;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26521.inp" -scrdir="/scratch/" chk=000184954-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184954 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 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 0 1 1 1 1 1 1 1 1 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 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| 0.000340 0.000105 0.084433 0.026330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.312081e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.0579917899 254 592 254 77 77 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 43 43 43 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 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,17,20,15,7,16,12,6,13,11,5,4,3,1,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,20.1/rA:43O1ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s3s6;s7;s2s12;s12;s3;s3s4;s13;s14;s17s18;s4s15;s2;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.251188 0.000000 2.319664 4.704460 0.000000 4.136764 6.523130 2.277655 0.000000 3.183954 4.188288 3.550134 5.683829 0.000000 2.452986 3.177338 2.544956 4.808448 1.590172 0.000000 2.956423 2.798468 3.656033 5.870994 2.642885 1.562590 0.000000 3.217082 5.239828 4.456364 6.569677 1.550381 2.601241 3.046161 0.000000 4.641988 3.849952 4.725100 6.811091 1.553597 2.547579 3.198674 2.538504 0.000000 3.557016 5.218109 3.378264 5.108282 1.554483 2.567137 3.979143 2.531511 2.518660 0.000000 1.258191 4.298425 1.437740 3.642702 2.568531 1.526977 2.503193 3.203946 3.895247 2.904630 0.000000 3.591401 2.395853 3.831276 5.761996 3.980181 2.563965 1.519965 4.537619 4.433571 5.130294 3.084638 0.000000 4.774727 1.412840 4.412401 6.140388 4.629068 3.275001 2.559554 5.481379 4.707843 5.686951 4.003819 1.426777 0.000000 3.655975 3.688990 4.175291 5.811206 5.002384 3.556603 2.561201 5.322192 5.691943 6.052296 3.525675 1.413295 2.432199 0.000000 3.674574 4.408632 1.417206 2.308948 4.054273 3.086028 4.251852 5.284247 4.863609 3.752105 2.588599 4.224828 4.343353 4.778028 0.000000 2.825324 6.023078 1.414203 1.336603 4.755440 3.875751 4.871737 5.450586 6.039690 4.355169 2.514114 4.930162 5.573212 4.942686 2.264768 0.000000 5.748587 2.491781 5.202366 6.556015 5.993873 4.565379 3.865558 6.844049 6.092490 6.956819 5.039680 2.475778 1.413868 2.820924 4.999799 6.167267 0.000000 4.850410 4.232397 4.997076 6.240433 6.288541 4.772095 3.868042 6.717055 6.887400 7.259161 4.663579 2.469272 2.821775 1.415223 5.379688 5.594436 2.450088 0.000000 5.773507 3.763581 5.455630 6.599148 6.703117 5.178836 4.370650 7.369153 7.051111 7.649654 5.310195 2.850744 2.442993 2.440844 5.477612 6.171781 1.414567 1.410330 0.000000 4.516398 5.641014 2.236980 1.418253 5.318572 4.417054 5.546078 6.473352 6.181911 4.783442 3.651207 5.382577 5.465745 5.707424 1.386575 2.191307 5.882942 6.103974 6.186158 0.000000 6.649071 1.464864 5.820505 7.389102 5.405414 4.530052 4.258475 6.550101 4.803205 6.293135 5.626158 3.737413 2.461938 4.892208 5.234647 7.096262 2.880024 5.128787 4.293641 6.327172 0.000000 3.327323 2.536944 2.607629 4.684435 2.172297 1.103028 2.164181 3.504949 2.610663 2.848556 2.171046 2.698998 2.903707 3.852409 2.595996 4.021783 4.135465 4.852300 4.962695 3.982495 3.722606 0.000000 2.608363 3.863447 3.999937 6.173758 2.967143 2.183329 1.103158 2.808995 3.773847 4.282616 2.661119 2.157466 3.448740 2.654039 4.881115 5.022842 4.621703 4.060839 4.857744 6.088813 5.315897 3.068677 0.000000 3.941465 2.578804 4.563141 6.797216 2.753474 2.173147 1.103984 3.127420 2.762776 4.242413 3.445437 2.154916 2.761975 3.344971 4.980568 5.853880 4.123866 4.540407 4.843744 6.333775 3.925201 2.544247 1.790917 0.000000 4.146971 6.083571 5.277905 7.274785 2.186683 3.556940 4.099129 1.106238 2.806874 2.718905 4.145116 5.603464 6.469879 6.425503 6.032718 6.208252 7.855185 7.819203 8.441898 7.172898 7.304437 4.335451 3.886414 4.033200 0.000000 2.504092 5.762457 4.144892 6.129438 2.206834 2.828774 3.282398 1.103786 3.511559 2.835194 2.875729 4.643826 5.763411 5.162597 5.206893 4.914750 7.041216 6.555097 7.373576 6.267327 7.147718 3.859738 2.787185 3.676193 1.792970 0.000000 3.659956 5.028793 5.070312 7.276673 2.209173 2.905675 2.759694 1.104853 2.761397 3.506989 3.709586 4.254006 5.223568 5.030060 5.884891 6.125254 6.578456 6.426689 7.086153 7.141857 6.345078 3.805487 2.393812 2.608047 1.784754 1.787625 0.000000 5.356776 4.897190 5.551640 7.554940 2.190740 3.520288 4.184485 2.756621 1.106110 2.761093 4.728976 5.495713 5.799789 6.719875 5.713193 6.787027 7.184781 7.952153 8.147351 6.966962 5.746740 3.653930 4.606036 3.699705 2.568474 3.795005 3.050814 0.000000 4.943741 3.451753 5.256359 7.439678 2.221441 2.811346 2.879886 2.828336 1.104433 3.505632 4.284610 4.070453 4.309819 5.357606 5.440390 6.609694 5.694416 6.530880 6.665764 6.810374 4.411759 2.925909 3.459756 2.110799 3.222315 3.826899 2.598756 1.783855 0.000000 5.086577 3.496125 4.648101 6.570348 2.209467 2.797176 3.614013 3.512537 1.106390 2.754834 4.121808 4.570343 4.542811 5.899582 4.459340 5.994180 5.839011 6.954497 6.923553 5.741864 4.216326 2.401350 4.402908 3.235097 3.804350 4.379644 3.803430 1.789881 1.786497 0.000000 3.017598 5.856605 3.034491 4.570842 2.217317 2.892035 4.281465 2.757114 3.501098 1.105558 2.637949 5.364609 6.095594 6.061730 3.707529 3.719280 7.295781 7.265232 7.808456 4.547923 7.019498 3.363448 4.383064 4.765625 2.998654 2.612468 3.812097 3.755760 4.389898 3.805547 0.000000 4.032277 4.959035 3.155808 4.663755 2.216665 2.771555 4.290970 3.510985 2.815839 1.106604 3.110884 5.205264 5.520032 6.186558 3.110260 4.170103 6.696427 7.257391 7.476492 4.093638 5.866286 2.623010 4.810419 4.563989 3.767132 3.830680 4.384757 3.187309 3.830474 2.596197 1.790002 0.000000 4.495096 5.993868 4.460156 6.057936 2.192885 3.532029 4.816809 2.804496 2.711094 1.105651 3.971234 6.072087 6.598276 7.041817 4.770470 5.353832 7.908201 8.283416 8.661294 5.732385 6.986316 3.795741 5.063030 4.904576 2.534930 3.252074 3.785120 2.488981 3.750343 3.022888 1.782374 1.787175 0.000000 3.160779 4.555900 4.238239 5.871167 5.003498 3.705137 2.751793 5.037558 5.899563 6.024904 3.414714 2.162110 3.423660 1.096445 5.124254 4.839541 3.917362 2.180583 3.435462 6.004989 5.855204 4.269074 2.398367 3.632156 6.131005 4.689884 4.750381 6.846559 5.612688 6.270796 5.880880 6.321732 6.984650 0.000000 4.164608 3.602435 2.203676 3.372083 3.795945 2.868518 3.985798 5.194402 4.276202 3.671655 2.939349 3.966683 3.814522 4.789977 1.084503 3.303630 4.550167 5.395988 5.288416 2.253770 4.300563 2.041973 4.807290 4.515910 5.920312 5.340041 5.704424 5.167289 4.802190 3.701095 3.942199 2.911488 4.630255 5.299208 0.000000 2.593822 6.693302 2.186678 2.168938 5.083596 4.297693 5.140519 5.479488 6.502481 4.741540 2.790695 5.280537 6.133374 5.092643 3.298596 1.085885 6.741718 5.798778 6.586051 3.253698 7.870278 4.681081 5.055807 6.172649 6.222329 4.753405 6.136525 7.195002 7.032246 6.621577 3.931717 4.784007 5.683631 4.757228 4.291829 0.000000 6.710064 2.772764 5.928577 7.133209 6.675972 5.328618 4.748183 7.644479 6.586551 7.575780 5.897711 3.471134 2.189952 3.915124 5.494760 6.902508 1.094257 3.436013 2.172121 6.303934 2.564924 4.728000 5.590975 4.861056 8.606180 7.929125 7.392818 7.654382 6.188057 6.184786 8.002598 7.198495 8.486636 5.011569 4.919293 7.572692 0.000000 5.293860 5.326794 5.597417 6.606108 7.127204 5.628916 4.741060 7.428176 7.840680 8.049712 5.309745 3.455978 3.916533 2.180807 6.089915 5.966908 3.443945 1.094778 2.179358 6.659916 6.201790 5.801370 4.745270 5.469293 8.533444 7.138320 7.138799 8.885092 7.499414 7.960228 7.939872 8.092919 9.085175 2.512020 6.246208 6.023409 4.340902 0.000000 6.748581 4.658134 6.317135 7.203060 7.773869 6.239149 5.466287 8.461245 8.097758 8.672794 6.302510 3.946406 3.433543 3.437737 6.245630 6.910050 2.173415 2.179083 1.095675 6.795741 4.942919 5.967407 5.934014 5.916616 9.534984 8.445226 8.178256 9.196830 7.709668 7.913628 8.813863 8.443202 9.695400 4.346402 6.081742 7.328167 2.489787 2.516775 0.000000 5.598150 6.139141 3.302329 2.185357 6.173239 5.314446 6.431298 7.418847 6.878793 5.570739 4.691366 6.173361 6.050747 6.531927 2.230725 3.219866 6.323126 6.782253 6.682452 1.087494 6.603694 4.730534 7.057025 7.147470 8.076389 7.281144 8.088165 7.640382 7.521226 6.300989 5.424450 4.746138 6.446117 6.927158 2.775788 4.245067 6.578914 7.340112 7.176770 0.000000 7.038209 2.049718 6.201403 7.821602 5.294301 4.725883 4.632337 6.484274 4.417415 6.114219 5.971866 4.442526 3.339159 5.718424 5.563347 7.534689 3.953373 6.111171 5.361918 6.695257 1.100214 3.885788 5.699342 4.126496 7.100482 7.212031 6.315923 5.229894 4.063888 3.722973 6.967047 5.663303 6.661179 6.602767 4.540932 8.333491 3.658698 7.197892 6.040353 6.939389 0.000000 7.318421 2.132343 6.685619 8.268325 6.209358 5.305845 4.744372 7.207153 5.577053 7.230027 6.397305 4.069380 2.765036 5.080397 6.192734 7.932995 2.861454 5.148238 4.200324 7.264888 1.107013 4.625061 5.716253 4.327089 7.983931 7.803322 6.854370 6.496890 5.011134 5.108427 7.940897 6.884397 7.913776 6.077514 5.315381 8.648258 2.384948 6.175722 4.725927 7.548934 1.804827 0.000000 6.875552 2.135645 5.708037 6.979554 5.893685 4.901202 4.835766 7.153941 5.439198 6.577928 5.786564 4.146431 2.805114 5.158642 4.915433 6.877951 2.870533 5.206938 4.229369 5.832530 1.107596 3.972743 5.903444 4.708336 7.929911 7.663456 7.074009 6.399047 5.222704 4.729036 7.235073 6.000422 7.332764 6.166639 3.996868 7.735916 2.335340 6.235737 4.736713 5.959065 1.804740 1.808059 0.000000 C17H22N2O2 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 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,17,20,15,7,16,12,6,13,11,5,4,3,1,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,18.2,20.1/rA:43O1ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s3s6;s7;s2s12;s12;s3;s3s4;s13;s14;s17s18;s4s15;s2;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498516 0.2644605 0.2091771 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= 14535 NPrTT= 73660 LenC2= 13238 LenP2D= 42217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.67D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.310581694878 -919.250383529577 0.060198165301 -919.576075787180 -0.325692257603 -919.643535308725 -0.067459521545 -919.720670854170 -0.077135545444 -919.726073667237 -0.005402813068 -919.726886546773 -0.000812879535 -919.726979972760 -0.000093425987 -919.726997894923 -0.000017922163 -919.727065787646 -0.000067892723 -919.727066233804 -0.000000446158 -919.727066422159 -0.000000188355 -919.727066831260 -0.000000409102 -919.727066895886 -0.000000064626 -919.727066898197 -0.000000002311 -919.727066898511 -0.000000000314 -919.727066898519 -0.000000000008 -919.727066898568 -0.000000000049 -919.727066899 18 9.151566212869e+02 -5.594939501634e+03 2.032997821658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713419. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.36D+02 8.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.30D+02 2.35D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.98D-01 9.68D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.11D-04 1.16D-03. 77 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.19D-08 3.74D-05. 7 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.78D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.21D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 603 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.787 -15.307 203.481 -9.801 -7.139 193.493 297.521 -30.869 361.396 -40.498 -20.171 401.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4851.500S 2017-10-11T06:38:47.000+02:00 -18.80215 -18.76785 -14.07236 -13.99747 -10.02935 -9.96768 -9.96092 -9.95771 -9.94347 -9.92794 -9.92658 -9.92324 -9.91625 -9.91072 -9.91020 -9.90566 -9.90485 -9.90251 -9.88740 -9.88664 -9.87884 -0.98494 -0.97521 -0.93417 -0.81712 -0.78267 -0.76043 -0.71338 -0.68990 -0.68530 -0.67151 -0.64108 -0.62666 -0.61796 -0.60945 -0.57734 -0.54779 -0.54451 -0.52731 -0.51854 -0.48844 -0.48135 -0.46119 -0.43701 -0.43212 -0.42924 -0.42164 -0.41948 -0.40619 -0.40325 -0.39929 -0.39307 -0.38549 -0.37850 -0.37415 -0.37107 -0.36392 -0.36243 -0.34181 -0.33902 -0.33374 -0.33067 -0.32502 -0.32070 -0.31722 -0.30524 -0.29517 -0.29029 -0.28610 -0.28021 -0.27511 -0.25786 -0.23265 -0.22543 -0.21844 -0.21608 -0.19802 -0.08849 -0.04020 -0.03026 -0.00366 0.00834 0.02650 0.06479 0.07883 0.08664 0.09370 0.09653 0.10326 0.10359 0.10663 0.11363 0.11463 0.12048 0.12661 0.13333 0.14255 0.14291 0.14567 0.14846 0.14972 0.15313 0.15758 0.16370 0.16481 0.16757 0.17228 0.17537 0.18377 0.18524 0.19144 0.19272 0.21290 0.21720 0.22309 0.22748 0.22910 0.23960 0.24431 0.24671 0.25267 0.25478 0.25939 0.26939 0.27511 0.28111 0.28722 0.28982 0.29425 0.30390 0.30878 0.31387 0.31635 0.32388 0.32780 0.33423 0.34236 0.34938 0.35595 0.36328 0.36641 0.37072 0.37734 0.38030 0.38337 0.38745 0.39976 0.40622 0.41091 0.41744 0.41908 0.42404 0.43462 0.43881 0.44728 0.45162 0.46317 0.47116 0.47874 0.48034 0.49187 0.50392 0.51458 0.52877 0.52986 0.54396 0.55728 0.56641 0.59024 0.59420 0.60548 0.61658 0.62165 0.62980 0.64672 0.65378 0.66306 0.68668 0.70845 0.71601 0.72612 0.73779 0.74866 0.77881 0.78759 0.80332 0.83198 0.83545 0.84825 0.85821 0.86904 0.88557 0.91473 0.92666 0.94008 0.95306 0.95399 0.97716 0.98968 1.00219 1.00947 1.02191 1.03837 1.04079 1.05805 1.07059 1.08039 1.08415 1.09594 1.12204 1.12980 1.14047 1.15933 1.16616 1.18301 1.18763 1.20992 1.21829 1.22578 1.24924 1.26045 1.27829 1.31931 1.32798 1.35022 1.35350 1.42167 1.43554 1.47404 1.51010 1.54460 1.77189 1.79092 22.32492 22.38820 22.44089 22.47499 22.50535 22.54559 22.56277 22.58563 22.63904 22.64693 22.65454 22.66881 22.67443 22.68046 22.70159 22.71853 22.78516 31.47052 31.51178 41.55631 41.57022 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 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.224279 -0.290229 -0.209204 -0.082926 0.294334 -0.171408 -0.630834 -0.741734 -0.721585 -0.739477 0.233443 0.402068 0.160782 -0.403989 -0.150719 -0.172479 -0.368552 -0.252134 -0.234972 -0.334228 -0.539043 0.250662 0.255160 0.228924 0.204133 0.260010 0.223653 0.214627 0.220606 0.207855 0.236758 0.218392 0.218132 0.250443 0.263405 0.288349 0.236727 0.228759 0.225916 0.255570 0.242283 0.227062 0.219738 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 21 O O N N C C C C C C C C C C C C C C C C C -0.224279 -0.290229 -0.209204 -0.082926 0.294334 0.079254 -0.146749 -0.053937 -0.078496 -0.066195 0.233443 0.402068 0.160782 -0.153546 0.112686 0.115870 -0.131824 -0.023375 -0.009056 -0.078658 0.150039 0.00000 -1.18666663e+00 -1.56239017e+00 1.21499643e+00 1.87786538e+02 -1.53067455e+01 2.03481467e+02 -9.80058014e+00 -7.13932592e+00 1.93492770e+02 -16.3816 -12.0925 -4.4497 -0.0007 -0.0005 -0.0003 15.8360 22.7129 31.0879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2406 22.6204 30.6730 47.4162 54.0129 71.0969 96.3539 133.0441 140.4515 162.3431 178.5822 198.0521 208.4838 228.3528 241.9654 246.8665 260.8016 274.4935 287.9029 292.3728 320.1154 339.3627 376.7964 391.0074 414.7213 461.0583 473.5884 488.0566 512.8684 530.8209 556.7773 595.1113 597.4886 640.4831 682.5148 720.8725 723.8843 730.8117 737.9059 759.0601 788.8587 818.9017 828.3778 853.3704 857.2753 868.8701 891.3443 914.7196 931.3173 932.9724 941.1754 946.4569 974.9816 981.5114 986.7106 1005.4454 1012.4923 1028.4165 1041.5095 1050.0774 1080.2556 1104.2243 1108.6492 1111.8727 1148.9145 1170.2393 1174.3856 1182.0543 1193.9182 1203.6388 1219.2390 1223.2776 1228.0781 1234.6226 1251.4268 1285.7085 1292.4241 1322.3697 1326.5114 1367.5589 1382.1316 1383.2842 1388.9927 1407.5316 1429.4218 1438.7916 1443.2006 1454.0210 1460.2406 1466.1600 1467.5888 1470.9037 1472.8161 1481.6068 1486.8396 1487.9730 1489.5560 1497.1675 1594.9061 1607.1538 1615.7243 2960.9542 2969.6348 2973.5726 2980.2382 3018.9740 3049.2547 3052.9725 3062.8490 3067.0983 3069.0195 3071.3892 3078.2470 3086.1774 3087.4282 3121.6139 3127.7561 3136.2130 3155.2451 3168.6312 3230.9061 3260.2055 3270.2543 4.7043 5.5442 4.2358 3.4768 3.0385 4.3460 3.2987 4.8744 4.3208 4.4460 4.6050 1.1500 2.6187 2.7699 1.4589 1.4226 1.3517 1.8122 2.3266 2.7890 3.7543 2.3567 2.9058 2.5939 2.7960 3.0838 3.1439 3.6367 5.5190 4.2200 3.9312 4.3843 3.5279 3.7120 4.6538 1.3505 3.4819 2.8738 3.9495 1.4245 3.9765 1.4504 3.3400 1.5284 1.4360 5.9067 3.3735 2.5993 1.6782 1.6423 1.4614 1.2074 1.9943 1.6163 7.7823 2.5380 1.8108 1.4809 1.9558 2.2512 3.5837 2.1516 1.4447 1.2618 1.4337 1.2179 1.3305 1.5630 2.1427 1.8161 2.3821 2.5799 2.8190 4.7929 1.7459 1.3961 1.5985 1.5172 1.9607 2.2138 1.2615 1.2170 4.5041 1.2105 1.4485 3.8382 1.4942 1.1570 1.0618 1.0510 1.1306 1.1472 1.0783 1.0878 1.3679 2.5311 1.6479 1.0571 6.7632 6.5764 9.1345 1.0327 1.0354 1.0356 1.0360 1.0589 1.1038 1.0841 1.0999 1.0994 1.0996 1.0984 1.0982 1.1018 1.0997 1.0997 1.0861 1.0900 1.0932 1.1000 1.0931 1.0976 1.1079 0.0006 0.0017 0.0023 0.0046 0.0052 0.0129 0.0180 0.0508 0.0502 0.0690 0.0865 0.0266 0.0671 0.0851 0.0503 0.0511 0.0542 0.0805 0.1136 0.1405 0.2267 0.1599 0.2431 0.2337 0.2833 0.3862 0.4155 0.5104 0.8553 0.7006 0.7180 0.9148 0.7420 0.8972 1.2773 0.4135 1.0750 0.9043 1.2671 0.4836 1.4580 0.5731 1.3504 0.6558 0.6218 2.6273 1.5792 1.2814 0.8576 0.8422 0.7627 0.6372 1.1170 0.9174 4.4642 1.5117 1.0937 0.9228 1.2500 1.4625 2.4640 1.5457 1.0462 0.9191 1.1151 0.9827 1.0812 1.2867 1.7995 1.5502 2.0863 2.2746 2.5050 4.3044 1.6109 1.3598 1.5731 1.5631 2.0327 2.4393 1.4198 1.3720 5.1199 1.4130 1.7438 4.6814 1.8337 1.4412 1.3340 1.3311 1.4348 1.4624 1.3781 1.4069 1.7817 3.3018 2.1543 1.3961 10.1361 10.0081 14.0497 5.3346 5.3796 5.3951 5.4212 5.6863 6.0468 5.9534 6.0790 6.0934 6.1020 6.1051 6.1309 6.1832 6.1764 6.3135 6.2602 6.3166 6.4123 6.5069 6.7227 6.8733 6.9810 0.2779 0.3330 2.0621 0.6485 0.0884 0.7638 6.2988 0.9134 1.2172 1.8484 3.2302 0.6990 0.0285 0.5942 0.7954 1.1292 1.1128 2.9515 0.8868 0.1556 3.3212 2.0789 0.9816 0.3867 0.3870 4.7823 5.6608 6.1596 4.9314 7.1165 2.8156 2.5959 3.6786 13.2671 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