Gaussian 09 GINC-KIMIK2030 CBGUSER 000212901 EM64L-G09RevD.01 17-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 206.1332999999999 0 1 AuxInfo=1/0/N:11,16,15,9,10,14,6,8,7,12,13,5,4,2,3,1/CRV:11.3,15.1/rA:41OOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s4;s1s3s4;s12;s12;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s2;s14;s14;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32421.inp" -scrdir="/scratch/" chk=000212901.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 000212901 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 7 13 8 32 13 12 13 35 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 27 28 29 30 14 15 31 16 33 34 36 37 38 39 40 41 1.4601 1.3943 1.4345 0.9791 1.2154 1.4934 1.3807 1.0153 1.5454 1.5454 1.5551 1.5333 1.5342 1.1093 1.1071 1.1036 1.1069 1.105 1.1041 1.0998 1.0942 1.0962 1.5271 1.1062 1.113 1.103 1.0945 1.0959 1.5445 1.5316 1.1262 1.5239 1.1087 1.1072 1.0968 1.0954 1.0981 1.1051 1.0956 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 17 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 6 6 6 11 11 26 10 10 10 28 28 29 4 4 4 14 14 15 1 1 3 12 12 12 16 16 33 12 12 12 36 36 37 14 14 14 39 39 40 1 2 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 32 13 35 35 7 8 9 8 9 9 10 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 14 15 31 15 31 31 3 4 4 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 116.1402 110.0619 121.0334 118.7344 120.2158 111.162 107.3529 111.9368 109.153 107.9916 109.2046 114.2254 108.7817 109.3633 109.1231 109.1521 105.8608 108.4992 102.8968 110.1453 112.5898 112.4346 109.8396 111.7208 102.6275 109.1619 111.6627 111.1954 110.1436 110.7954 112.4467 111.2199 108.2581 106.6467 107.2198 111.205 110.1523 110.1417 110.0033 109.0455 106.1623 111.0028 112.0681 111.0031 107.8265 107.1334 107.5919 109.9805 108.4876 107.8085 111.3224 109.5778 109.5893 123.4422 108.1298 128.4116 112.1409 109.1299 110.4715 109.4093 110.0704 105.3878 110.8962 112.6572 111.3887 107.3386 106.9415 107.3382 112.2102 111.2121 111.7468 107.3561 106.5488 107.4834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 32 32 32 13 13 13 35 35 35 12 12 35 35 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 4 4 4 15 15 15 31 31 31 4 4 4 14 14 14 31 31 31 12 12 12 33 33 33 34 34 34 1 1 1 1 1 2 2 2 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 13 13 8 8 8 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 19 20 3 4 5 21 22 14 15 31 14 15 31 1 3 1 3 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 16 33 34 16 33 34 16 33 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -109.7122 130.8056 13.7499 -10.0037 171.3576 69.5562 -170.6783 -53.8409 106.7744 -131.2523 -12.6507 -71.7566 50.2167 168.8183 178.8672 0.3168 -2.6234 178.8262 61.4097 -60.7617 -175.9436 -179.2788 58.5498 -56.6321 -59.4523 178.3763 63.1944 58.522 171.7329 -63.5541 -59.7083 53.5026 178.2157 -178.3227 -65.1118 59.6012 177.3098 63.0149 -60.452 -62.0988 -176.3937 60.1394 55.7555 -58.5394 177.9937 -166.8938 71.8077 -48.4578 70.4235 -50.875 -171.1405 -48.1581 -169.4565 70.2779 -172.6052 65.1711 -51.6 -50.6209 -172.8446 70.3844 64.6332 -57.5905 -174.3615 63.7708 -56.8591 -177.1894 -173.9193 65.4509 -54.8794 -57.8756 -178.5055 61.1642 -80.1538 158.4551 43.0329 159.5731 38.182 -77.2402 38.186 -83.2051 161.3727 173.8551 -65.8104 54.8744 -64.995 55.3395 176.0243 56.3854 176.7199 -62.5953 59.3446 179.6165 -60.266 -179.4249 -59.153 60.9645 -64.0677 56.2043 176.3217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 10731 NPrTT= 53061 LenC2= 9891 LenP2D= 31745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.26D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00254 0.00283 0.00306 0.00338 0.00347 0.00405 0.00444 0.00471 0.00542 0.01025 0.01077 0.01194 0.01901 0.02097 0.03275 0.03449 0.03660 0.03822 0.04437 0.04587 0.04652 0.04697 0.04745 0.04821 0.04852 0.05081 0.05403 0.05408 0.05491 0.05506 0.05561 0.05575 0.05576 0.05589 0.05617 0.05789 0.06043 0.06280 0.07553 0.08175 0.08548 0.08994 0.11520 0.12003 0.12052 0.12311 0.12637 0.13889 0.14065 0.14619 0.14763 0.15546 0.15913 0.15949 0.15987 0.16000 0.16000 0.16000 0.16003 0.16007 0.16009 0.16032 0.16046 0.16142 0.16483 0.17584 0.18368 0.21537 0.21826 0.21979 0.22268 0.22688 0.23907 0.24456 0.24996 0.27384 0.27844 0.28268 0.28584 0.29017 0.29086 0.29421 0.29716 0.29949 0.30561 0.31799 0.32469 0.32713 0.32749 0.32831 0.32921 0.32983 0.33017 0.33103 0.33150 0.33215 0.33239 0.33361 0.33488 0.33721 0.33908 0.34009 0.34069 0.34122 0.34167 0.34193 0.34261 0.34327 0.34814 0.38220 0.39419 0.45032 0.47712 0.50255 0.51443 0.87441 RFO step: Lambda=-2.80645176D-07. 1 2 3 0.00135907 0.00000144 0.00000000 0.00000112 0.00000026 0.00000026 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 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 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 2.82059 2.68059 2.77857 1.87416 2.37835 2.79501 2.59444 1.93073 2.94539 2.92510 2.95179 2.93058 2.92036 2.09879 2.10070 2.08333 2.08300 2.08612 2.09644 2.08882 2.08959 2.08944 2.91882 2.09290 2.09095 2.09115 2.09185 2.08886 2.93598 2.91784 2.08924 2.91449 2.09420 2.09802 2.08740 2.09267 2.08583 2.08863 2.08815 2.08858 2.03291 1.87183 2.14718 2.08130 2.05453 1.95866 1.86993 1.95680 1.90648 1.86512 1.90638 2.03662 1.89720 1.88251 1.89126 1.89745 1.85018 1.94158 1.82666 1.89214 1.92590 1.95264 1.92062 1.98464 1.82995 1.92453 1.91481 1.90984 1.89715 1.92000 1.95779 1.92788 1.88861 1.88798 1.87959 1.94849 1.91965 1.91315 1.90946 1.89802 1.87342 1.93113 1.94198 1.94405 1.88143 1.88016 1.88250 1.94289 1.91922 1.83930 1.95168 1.89511 1.91196 2.16746 1.90423 2.21147 1.98409 1.87990 1.90248 1.91623 1.92040 1.85598 1.92692 1.93894 1.93551 1.87784 1.89190 1.89096 1.93954 1.93675 1.93845 1.88205 1.87644 1.88820 -1.86088 2.34252 0.29322 -0.06443 3.08411 1.28139 -2.91026 -0.87107 1.87499 -2.23536 -0.17624 -1.24627 0.92656 2.98568 -3.12670 0.02206 -0.00514 -3.13956 1.15141 -0.99268 -2.99136 -3.03925 1.09984 -0.89883 -0.94795 -3.09204 1.19247 1.28446 -2.97927 -0.83469 -0.78665 1.23281 -2.90580 -2.84698 -0.82752 1.31706 -2.86386 1.37655 -0.70341 -0.73826 -2.78104 1.42219 1.29603 -0.74675 -2.82671 -2.90575 1.27434 -0.82273 1.22453 -0.87856 -2.97563 -0.83586 -2.93896 1.24715 -3.13617 1.02394 -1.03195 -0.98900 -3.11208 1.11521 1.01438 -1.10869 3.11860 1.04972 -1.04141 3.14061 -3.10451 1.08754 -1.01362 -1.06332 3.12874 1.02757 -1.03548 3.12045 1.11363 3.09326 0.96601 -1.04081 0.98162 -1.14563 3.13074 3.09827 -1.10304 1.00102 -1.01717 1.06471 -3.11442 1.08466 -3.11664 -1.01259 1.07367 -3.11549 -1.01442 -3.10255 -1.00852 1.09255 -1.06560 1.02842 3.12950 -0.00017 0.00004 -0.00004 -0.00004 0.00005 0.00000 0.00002 0.00001 0.00005 -0.00008 -0.00004 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00008 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00021 0.00012 0.00025 -0.00018 -0.00048 0.00002 0.00025 -0.00010 -0.00021 0.00018 -0.00015 -0.00026 0.00021 0.00002 -0.00001 0.00013 -0.00010 -0.00009 0.00027 -0.00014 0.00000 -0.00009 0.00005 0.00000 -0.00005 0.00007 -0.00001 -0.00002 0.00001 -0.00016 0.00032 -0.00004 -0.00012 0.00005 -0.00006 -0.00020 -0.00002 0.00022 0.00012 -0.00007 -0.00021 -0.00006 0.00014 0.00007 -0.00017 0.00018 -0.00008 -0.00001 -0.00004 0.00012 -0.00008 -0.00005 -0.00002 0.00001 0.00017 -0.00002 0.00087 0.00040 0.00079 -0.00006 0.00011 -0.00035 -0.00044 -0.00053 0.00110 0.00107 0.00114 0.00016 0.00013 0.00021 -0.00013 0.00005 0.00079 0.00097 0.00051 0.00052 0.00050 0.00080 0.00081 0.00079 0.00076 0.00077 0.00075 0.00013 0.00060 0.00003 -0.00014 0.00033 -0.00023 -0.00016 0.00031 -0.00026 0.00172 0.00153 0.00174 0.00176 0.00158 0.00178 0.00181 0.00163 0.00183 0.00035 0.00040 0.00036 0.00065 0.00070 0.00066 0.00044 0.00049 0.00046 -0.00048 -0.00060 -0.00074 -0.00044 -0.00056 -0.00070 -0.00047 -0.00060 -0.00074 0.00087 0.00091 0.00088 0.00115 0.00120 0.00117 0.00116 0.00121 0.00118 -0.00030 -0.00025 -0.00020 -0.00051 -0.00046 -0.00041 -0.00040 -0.00035 -0.00030 -0.00122 -0.00122 -0.00100 -0.00127 -0.00128 -0.00106 -0.00132 -0.00133 -0.00111 -0.00061 -0.00069 -0.00075 -0.00066 -0.00074 -0.00080 -0.00052 -0.00060 -0.00067 -0.00054 0.00007 -0.00024 -0.00011 -0.00001 0.00001 0.00005 0.00002 0.00012 -0.00034 -0.00003 0.00014 0.00015 -0.00002 -0.00005 0.00000 0.00012 0.00004 -0.00002 0.00003 0.00000 0.00004 0.00019 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00013 0.00016 -0.00003 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00010 0.00035 0.00007 0.00000 -0.00006 -0.00018 0.00023 -0.00001 0.00006 -0.00003 -0.00006 0.00029 -0.00002 -0.00002 -0.00017 -0.00011 0.00000 0.00004 0.00014 0.00026 0.00024 -0.00015 -0.00052 -0.00009 0.00032 -0.00006 -0.00024 0.00021 -0.00015 -0.00018 0.00016 0.00000 0.00001 0.00012 -0.00010 -0.00006 0.00028 -0.00014 0.00002 -0.00016 0.00006 -0.00002 -0.00006 0.00010 0.00000 -0.00002 0.00000 -0.00010 0.00038 -0.00007 -0.00008 0.00005 -0.00019 -0.00018 -0.00007 0.00025 0.00024 -0.00018 -0.00012 -0.00023 0.00027 0.00000 -0.00016 0.00016 -0.00005 0.00001 -0.00008 0.00013 -0.00010 0.00000 0.00001 0.00000 0.00019 -0.00009 -0.00062 -0.00100 -0.00060 -0.00083 -0.00092 0.00079 0.00066 0.00063 0.00103 0.00113 0.00106 0.00022 0.00032 0.00025 -0.00013 -0.00022 0.00066 0.00057 0.00047 0.00050 0.00052 0.00058 0.00061 0.00063 0.00065 0.00068 0.00070 -0.00023 0.00011 -0.00049 -0.00043 -0.00009 -0.00069 -0.00038 -0.00004 -0.00064 0.00266 0.00247 0.00267 0.00261 0.00242 0.00262 0.00257 0.00238 0.00258 -0.00007 -0.00007 -0.00004 0.00019 0.00019 0.00022 0.00017 0.00017 0.00020 -0.00012 -0.00030 -0.00046 -0.00008 -0.00026 -0.00041 -0.00022 -0.00039 -0.00055 0.00110 0.00115 0.00112 0.00142 0.00148 0.00144 0.00142 0.00147 0.00144 -0.00092 -0.00066 -0.00050 -0.00128 -0.00101 -0.00086 -0.00103 -0.00077 -0.00061 -0.00139 -0.00137 -0.00114 -0.00130 -0.00128 -0.00105 -0.00141 -0.00139 -0.00116 -0.00085 -0.00092 -0.00103 -0.00109 -0.00116 -0.00127 -0.00107 -0.00114 -0.00125 2.82004 2.68066 2.77833 1.87404 2.37834 2.79502 2.59449 1.93075 2.94551 2.92476 2.95176 2.93073 2.92051 2.09877 2.10065 2.08333 2.08312 2.08616 2.09642 2.08885 2.08959 2.08949 2.91901 2.09291 2.09091 2.09117 2.09186 2.08889 2.93600 2.91782 2.08911 2.91465 2.09417 2.09805 2.08744 2.09268 2.08581 2.08862 2.08815 2.08860 2.03300 1.87217 2.14725 2.08130 2.05447 1.95847 1.87016 1.95679 1.90654 1.86509 1.90632 2.03691 1.89718 1.88249 1.89109 1.89735 1.85018 1.94162 1.82680 1.89240 1.92614 1.95249 1.92010 1.98455 1.83027 1.92447 1.91457 1.91005 1.89700 1.91981 1.95795 1.92788 1.88862 1.88810 1.87948 1.94842 1.91992 1.91301 1.90948 1.89786 1.87349 1.93111 1.94193 1.94415 1.88143 1.88014 1.88250 1.94279 1.91960 1.83923 1.95160 1.89517 1.91177 2.16728 1.90416 2.21172 1.98432 1.87972 1.90236 1.91601 1.92067 1.85598 1.92675 1.93911 1.93545 1.87785 1.89182 1.89109 1.93944 1.93675 1.93846 1.88204 1.87662 1.88811 -1.86150 2.34152 0.29261 -0.06526 3.08319 1.28217 -2.90960 -0.87044 1.87602 -2.23423 -0.17518 -1.24605 0.92688 2.98593 -3.12683 0.02184 -0.00448 -3.13899 1.15188 -0.99218 -2.99084 -3.03867 1.10046 -0.89820 -0.94730 -3.09136 1.19317 1.28423 -2.97915 -0.83518 -0.78708 1.23272 -2.90649 -2.84736 -0.82756 1.31642 -2.86120 1.37902 -0.70074 -0.73565 -2.77862 1.42481 1.29860 -0.74437 -2.82412 -2.90582 1.27427 -0.82277 1.22473 -0.87837 -2.97541 -0.83570 -2.93879 1.24735 -3.13629 1.02365 -1.03241 -0.98908 -3.11233 1.11480 1.01416 -1.10909 3.11804 1.05082 -1.04026 -3.14146 -3.10309 1.08902 -1.01218 -1.06190 3.13021 1.02901 -1.03641 3.11979 1.11313 3.09198 0.96499 -1.04167 0.98059 -1.14639 3.13013 3.09688 -1.10441 0.99988 -1.01847 1.06342 -3.11547 1.08326 -3.11804 -1.01375 1.07281 -3.11641 -1.01544 -3.10364 -1.00969 1.09128 -1.06668 1.02728 3.12825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000024 0.006556 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.030431e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 7 13 8 32 13 12 13 35 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 27 28 29 30 14 15 31 16 33 34 36 37 38 39 40 41 1.4926 1.4185 1.4704 0.9918 1.2586 1.4791 1.3729 1.0217 1.5586 1.5479 1.562 1.5508 1.5454 1.1106 1.1116 1.1025 1.1023 1.1039 1.1094 1.1054 1.1058 1.1057 1.5446 1.1075 1.1065 1.1066 1.107 1.1054 1.5537 1.5441 1.1056 1.5423 1.1082 1.1102 1.1046 1.1074 1.1038 1.1053 1.105 1.1052 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 17 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 6 6 6 11 11 26 10 10 10 28 28 29 4 4 4 14 14 15 1 1 3 12 12 12 16 16 33 12 12 12 36 36 37 14 14 14 39 39 40 1 2 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 32 13 35 35 7 8 9 8 9 9 10 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 14 15 31 15 31 31 3 4 4 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 116.4771 107.2479 123.0244 119.2498 117.7161 112.2228 107.1391 112.1163 109.2333 106.8636 109.2274 116.6896 108.7016 107.8598 108.3612 108.7161 106.0072 111.2444 104.6597 108.4116 110.3461 111.878 110.0434 113.7113 104.8482 110.2676 109.7103 109.4261 108.6986 110.0078 112.1733 110.4594 108.2092 108.1731 107.6923 111.6401 109.9876 109.6153 109.404 108.7485 107.3393 110.6459 111.2675 111.3858 107.7981 107.7252 107.8593 111.3193 109.9633 105.3841 111.823 108.582 109.5472 124.1866 109.1044 126.7077 113.6799 107.7105 109.0038 109.792 110.0309 106.3399 110.4042 111.0932 110.8964 107.5924 108.3981 108.3441 111.1274 110.9674 111.0652 107.8334 107.5118 108.186 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 32 32 32 13 13 13 35 35 35 12 12 35 35 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 4 4 4 15 15 15 31 31 31 4 4 4 14 14 14 31 31 31 12 12 12 33 33 33 34 34 1 1 1 1 1 2 2 2 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 7 7 13 13 8 8 8 12 12 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 19 20 3 4 5 21 22 14 15 31 14 15 31 1 3 1 3 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 16 33 34 16 33 34 16 33 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -106.6207 134.2166 16.8 -3.6914 176.7067 73.4181 -166.7456 -49.9087 107.4291 -128.0767 -10.0977 -71.4062 53.088 171.067 -179.1466 1.2642 -0.2945 -179.8837 65.9709 -56.8763 -171.3921 -174.1363 63.0164 -51.4994 -54.3136 -177.1608 68.3234 73.594 -170.6994 -47.8242 -45.0717 70.6349 -166.4899 -163.1201 -47.4134 75.4618 -164.0872 78.8702 -40.3024 -42.2994 -159.342 81.4854 74.2569 -42.7857 -161.9583 -166.4874 73.0142 -47.1392 70.1607 -50.3378 -170.4912 -47.8915 -168.39 71.4566 -179.689 58.6677 -59.1264 -56.6656 -178.3089 63.897 58.1198 -63.5235 178.6824 60.1445 -59.6685 -180.0565 -177.8754 62.3116 -58.0764 -60.9237 179.2634 58.8753 -59.3289 178.7886 63.8062 177.2307 55.3482 -59.6342 56.2429 -65.6396 179.378 177.5177 -63.1995 57.354 -58.2794 61.0033 -178.4432 62.1467 -178.5705 -58.017 61.5167 -178.5044 -58.1217 -177.763 -57.7841 62.5986 -61.0546 58.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,14,6,8,7,12,13,5,4,2,3,1/CRV:11.3,15.1/rA:41OOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s4;s1s3s4;s12;s12;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s2;s14;s14;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498592 0.000000 2.299794 5.561280 0.000000 2.246869 5.534049 2.338514 0.000000 2.439683 2.475345 3.747526 4.380375 0.000000 2.915039 3.790206 3.585778 4.154245 1.545397 0.000000 1.460146 2.968175 2.731005 3.595544 1.545357 2.549643 0.000000 2.892767 1.434483 4.808572 4.737012 1.555127 2.498052 2.526560 0.000000 3.773915 2.900138 4.746320 5.796337 1.533275 2.551393 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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 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 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13230 0.85940 0.94015 0.89045 1.00149 1.21844 1.23138 0.18934 0.40775 0.43164 1.13229 0.85953 0.94358 0.89403 1.16741 1.02763 1.26617 0.40755 0.26365 0.47289 1.13242 0.85927 0.96700 0.83928 1.25478 1.10390 1.06585 0.42320 0.35097 0.26457 1.15912 0.83119 0.82012 0.70956 0.97791 1.11570 1.02724 0.15702 0.37233 0.22187 1.17436 0.81396 0.72942 0.46576 0.86297 0.86738 0.85300 -0.06888 -0.05245 -0.04980 1.17429 0.81413 0.72051 0.66138 0.91515 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0.51018 0.23803 0.51814 0.26619 0.51608 0.27721 0.51514 0.26574 0.50386 0.26072 0.49574 0.16412 0.51322 0.28688 0.51375 0.28957 0.49351 0.19782 0.51302 0.26163 0.51463 0.27600 0.51187 0.25061 0.51512 0.26208 0.51503 0.26740 0.51336 0.26670 -2.7560 0.2121 -1.3604 3.0807 -99.2565 -102.0912 -103.5255 6.8092 7.4256 -3.8845 2.3679 -0.4668 -1.9011 6.8092 7.4256 -3.8845 -101.0514 -20.0948 4.6915 -29.7159 30.7692 16.2996 -11.8298 -2.5381 17.5513 -19.0225 -4158.3402 -1640.0148 -560.6611 395.5749 -9.8997 281.9929 -63.4190 -25.7524 -34.3424 -1052.0633 -781.2908 -377.6547 -68.5854 39.5487 112.2419 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 0 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,14,6,8,7,12,13,5,4,2,3,1/CRV:11.3,15.1/rA:41OOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s4;s1s3s4;s12;s12;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s2;s14;s14;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988009 0.000000 2.366948 5.227697 0.000000 2.274176 4.884484 2.352567 0.000000 2.509606 2.539491 3.756518 4.510943 0.000000 3.171146 3.835753 3.560043 4.562786 1.558635 0.000000 1.492590 2.851388 2.807711 3.653275 1.547895 2.578809 0.000000 2.826588 1.470358 4.662562 4.643715 1.562019 2.510812 2.535514 0.000000 3.812323 3.159694 4.918951 5.948416 1.550798 2.579605 2.488711 2.537783 0.000000 4.027950 5.154794 3.564412 5.235102 2.642220 1.545387 3.225475 3.949117 3.114887 0.000000 5.132184 6.388042 4.248869 5.836179 3.990444 2.556253 4.613641 5.054995 4.548349 1.544573 0.000000 3.693964 6.342520 2.940489 1.479058 5.794420 5.577166 4.967585 6.004717 7.234778 6.027929 6.330433 0.000000 1.418509 4.359904 1.258570 1.372920 3.457683 3.555514 2.475461 3.977224 4.801155 4.067014 4.867939 2.507168 0.000000 4.558269 6.858230 3.894517 2.504467 6.283782 5.781716 5.802140 6.318577 7.799662 6.315740 6.309593 1.553654 3.494849 0.000000 4.617874 7.139642 4.128229 2.476112 6.967226 6.960419 5.965614 7.069948 8.361600 7.444790 7.837100 1.544053 3.616468 2.565443 0.000000 4.511041 6.630167 3.700178 3.042438 5.651063 4.824822 5.488956 5.787733 7.131907 5.280975 5.033363 2.591755 3.527144 1.542280 3.954788 0.000000 2.820977 4.012169 3.047065 3.720234 2.184705 1.110629 2.786281 2.747846 3.526025 2.168650 2.754005 4.632484 2.916374 4.707144 6.060406 3.735159 0.000000 4.071758 4.085456 4.619342 5.405850 2.174363 1.111641 3.513694 2.636326 2.868450 2.174041 2.771702 6.396447 4.537392 6.396921 7.800243 5.312329 1.774868 0.000000 2.067875 2.640052 3.654923 4.271816 2.190440 3.528156 1.102451 2.866067 2.619997 4.162570 5.621421 5.643483 3.227679 6.602343 6.436160 6.446301 3.829721 4.344483 0.000000 2.117101 3.944245 2.317702 3.852423 2.209654 2.763921 1.102278 3.503116 2.878835 2.845031 4.213393 4.960322 2.505995 5.877996 5.999650 5.517025 3.001690 3.819240 1.806486 0.000000 3.921760 2.052442 5.632473 5.689288 2.195835 2.903517 3.468820 1.103929 2.639842 4.296511 5.300733 7.008812 5.029104 7.192951 8.112396 6.529888 3.336809 2.604852 3.725541 4.355227 0.000000 2.728874 2.126687 4.433908 4.052862 2.196206 2.578708 2.955627 1.109386 3.480511 4.103527 4.959583 5.320713 3.637071 5.439268 6.425725 4.894807 2.366587 2.682631 3.499508 3.854658 1.798510 0.000000 4.052690 2.767234 5.522454 6.300812 2.190845 3.522715 2.807815 2.677664 1.105358 4.188864 5.638448 7.679002 5.237657 8.333878 8.666086 7.815923 4.349523 3.776807 2.498709 3.389275 2.737643 3.757165 0.000000 4.141105 4.073174 4.804797 6.212801 2.218574 2.966031 2.673809 3.513620 1.105765 2.945866 4.425680 7.410576 4.939603 8.088610 8.531008 7.425042 3.929046 3.438714 2.794486 2.639205 3.724950 4.368042 1.791206 0.000000 4.673533 3.716553 5.685313 6.698948 2.196870 2.737554 3.462515 2.878786 1.105686 3.246091 4.461725 7.940272 5.599989 8.334655 9.152840 7.507347 3.781588 2.596429 3.694989 3.821219 2.563233 3.759097 1.790733 1.785605 0.000000 4.706950 5.398925 4.445824 6.177580 2.898389 2.187436 3.620020 4.263970 2.776063 1.107515 2.179205 7.049064 4.942563 7.402020 8.422373 6.384105 3.091574 2.532998 4.360143 3.237096 4.424602 4.656723 3.862053 2.405984 2.732342 0.000000 3.662213 5.330187 2.764143 4.757930 2.895546 2.181878 2.904001 4.322481 3.445441 1.106483 2.169939 5.486104 3.498283 5.991910 6.829098 5.139266 2.523597 3.091596 3.832899 2.199698 4.882938 4.470451 4.415879 3.062898 3.874176 1.783630 0.000000 4.926145 6.504773 3.826839 5.206987 4.286460 2.815672 4.734005 5.193218 5.152757 2.194437 1.106591 5.518363 4.423846 5.353548 7.047317 4.023421 2.553683 3.134935 5.812931 4.369782 5.570140 4.873646 6.193833 5.124042 5.182761 3.102878 2.522191 0.000000 5.754574 6.568332 5.183180 6.533476 4.297402 2.821552 5.217389 5.148196 4.744675 2.202595 1.106960 7.075543 5.643130 6.890053 8.603464 5.515375 3.112773 2.578463 6.188825 4.989366 5.174097 5.043836 5.826005 4.777927 4.404718 2.551215 3.101850 1.788505 0.000000 5.908117 7.310378 4.715548 6.552539 4.831261 3.523900 5.302984 6.030186 5.198342 2.202887 1.105377 6.927130 5.535839 6.972512 8.400700 5.729293 3.774297 3.789673 6.263505 4.714742 6.280139 6.004768 6.293904 4.863367 5.123081 2.524970 2.519413 1.786397 1.788221 0.000000 3.910146 6.772957 2.453059 2.068218 5.842776 5.506622 4.953218 6.327875 7.191813 5.669591 5.901866 1.105581 2.529554 2.175056 2.179158 2.797449 4.638677 6.404335 5.688829 4.701383 7.326961 5.749078 7.727610 7.209587 7.907087 6.678311 4.999394 5.100296 6.757201 6.348476 0.000000 2.350423 0.991760 4.703666 4.115539 2.809558 4.047241 2.615411 2.002572 3.681674 5.308643 6.529669 5.584821 3.714755 6.219513 6.265011 6.181534 4.016785 4.497923 2.387186 3.699029 2.862649 2.308148 3.366122 4.441660 4.399984 5.692404 5.305142 6.517058 6.843919 7.431505 6.063409 0.000000 5.570246 7.957289 4.626417 3.437887 7.314901 6.738527 6.786991 7.413479 8.810612 7.129532 6.981066 2.165526 4.406409 1.108204 2.742878 2.182707 5.669690 7.355067 7.587858 6.763044 8.281396 6.536855 9.374838 9.036789 9.344089 8.226505 6.752927 5.965134 7.587040 7.536690 2.516235 7.300054 0.000000 4.760543 6.697570 4.620919 2.782134 6.510949 6.137261 6.109175 6.276040 8.056736 6.895544 6.964678 2.183988 3.956004 1.110225 2.798430 2.187288 5.056377 6.651523 6.826460 6.370457 7.113097 5.319236 8.494974 8.475738 8.568398 7.958391 6.671374 6.046936 7.436210 7.730480 3.088936 6.049884 1.775669 0.000000 2.353103 4.443140 3.228525 1.021700 4.609318 4.863658 3.842909 4.412675 6.051027 5.772265 6.455362 2.169847 2.057561 2.921331 2.761182 3.556523 4.052039 5.599356 4.303007 4.295890 5.443048 3.774560 6.262443 6.462308 6.789872 6.663440 5.412731 5.872730 7.045273 7.262603 2.994730 3.614200 3.897029 2.797049 0.000000 5.625159 8.204005 4.823422 3.435883 7.901655 7.758067 6.926456 8.058545 9.302256 8.127343 8.362089 2.189409 4.509531 2.804558 1.104604 4.235000 6.820500 8.585364 7.447605 6.865832 9.083254 7.372920 9.666007 9.424588 10.067269 9.135841 7.489541 7.497391 9.144198 8.847901 2.536760 7.346779 2.522215 3.139178 3.801932 0.000000 4.828001 6.997834 4.831620 2.774063 7.190843 7.284406 6.273927 7.052652 8.616427 7.966230 8.403165 2.200257 4.076821 2.837977 1.107391 4.291045 6.365034 8.040095 6.668425 6.490549 8.064713 6.350552 8.831528 8.910543 9.385040 8.936640 7.451109 7.619818 9.079735 9.067079 3.106899 6.105512 3.111959 2.616786 2.645957 1.784907 0.000000 4.522196 7.102902 4.057615 2.723270 6.963390 7.132555 5.775069 7.174591 8.246728 7.541813 8.094674 2.195034 3.606124 3.527574 1.103772 4.776570 6.350237 8.057630 6.105035 5.745520 8.258256 6.680396 8.475532 8.329452 9.128326 8.442302 6.817572 7.407400 8.932207 8.600562 2.517137 6.184275 3.755283 3.815856 3.026469 1.791113 1.792765 0.000000 3.741226 5.612422 3.372908 2.748541 4.662118 3.876697 4.654887 4.712322 6.160499 4.553013 4.482418 2.875005 3.021307 2.197509 4.311754 1.105254 2.767476 4.322845 5.619590 4.820025 5.429686 3.806862 6.824996 6.545668 6.505215 5.629024 4.536645 3.593995 4.891206 5.325355 3.177073 5.240655 3.108379 2.548871 3.133579 4.829140 4.542525 5.015351 0.000000 5.472176 7.319168 4.770291 4.055823 6.399185 5.453217 6.417986 6.407590 7.865485 5.936315 5.473923 3.547761 4.590037 2.195294 4.756408 1.104999 4.375039 5.755474 7.388664 6.493180 7.030366 5.439821 8.574520 8.219700 8.123541 7.022966 5.938934 4.428972 5.786818 6.172751 3.806105 6.942283 2.520806 2.532701 4.434220 4.900644 4.968064 5.677500 1.786243 0.000000 4.714247 7.061021 3.356565 3.397224 5.720469 4.762825 5.498445 6.140378 7.106064 4.887034 4.498705 2.847780 3.572463 2.196706 4.265017 1.105231 3.765637 5.338065 6.507261 5.308608 6.885977 5.375648 7.881245 7.242517 7.488087 5.989054 4.637710 3.446587 5.113428 5.028707 2.602830 6.636351 2.553300 3.112020 4.136452 4.443516 4.838404 4.954524 1.782769 1.790221 0.000000 0.6569976 0.2946348 0.2418359 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= 205 205 205 205 205 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10731 NPrTT= 53061 LenC2= 9816 LenP2D= 31280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.57D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -751.256679052247 -751.291946445388 -0.035267393141 -751.594524194579 -0.302577749191 -751.458289513858 0.136234680721 -751.700421803420 -0.242132289562 -751.722744742962 -0.022322939541 -751.723571062389 -0.000826319428 -751.723620305452 -0.000049243062 -751.723627596661 -0.000007291210 -751.723703628361 -0.000076031699 -751.723703855115 -0.000000226754 -751.723704083355 -0.000000228240 -751.723704184327 -0.000000100973 -751.723704190926 -0.000000006599 -751.723704191219 -0.000000000293 -751.723704191310 -0.000000000091 -751.723704191330 -0.000000000019 -751.723704191 17 7.485937852781e+02 -4.256734810367e+03 1.505007391212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08427556e+00 8.34505540e-02 -5.35206857e-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 8 8 8 7 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 1 1 1 -0.002077108 -0.009091613 -0.008744655 0.014967148 -0.020955779 -0.000285642 -0.004777788 0.035655394 0.051786481 -0.007160876 0.015873024 0.017871570 0.002288190 -0.000051571 -0.006342930 -0.002853853 -0.001388149 0.002226039 0.005187792 -0.002934756 -0.001109136 0.000723491 0.005780116 -0.001437269 0.005333856 -0.002726928 0.000871882 -0.000386816 -0.000867136 0.007124910 -0.003565994 0.003098742 0.002778765 0.003391312 -0.006192740 -0.000888494 -0.012125016 -0.032797981 -0.051106644 -0.006693668 0.003051680 0.000354508 -0.004591498 -0.003595172 0.006937853 0.006384971 0.003519185 -0.000989535 -0.000494218 0.000413400 -0.000367523 0.001983476 -0.000591187 -0.000734683 0.006886096 0.001358713 0.004447425 0.000625624 -0.002504145 -0.002263373 -0.003377097 0.005965266 0.000923255 -0.003605507 0.006276038 -0.002003289 0.000268841 -0.003415978 0.000615489 -0.001412009 0.002832683 0.006530042 0.003156002 0.004369540 -0.004280836 0.001509268 0.000668608 -0.000939162 0.002082425 0.003734601 -0.004129868 0.004394800 0.001502759 -0.000043949 0.004625211 0.002937235 -0.006123761 -0.001068933 0.005001795 0.004577200 0.002987057 -0.005468214 -0.012264342 -0.005877266 -0.005874793 0.002984862 -0.000485306 -0.000269386 0.001452781 0.000888643 -0.002957685 0.000201872 0.002852494 -0.003149291 -0.002296779 -0.004461921 0.003568813 0.000444271 0.000840542 -0.000810161 -0.008025543 0.001890700 -0.003141048 0.003056219 -0.005758906 -0.003183809 -0.001314863 0.000072955 0.005339382 -0.004523600 -0.002567111 0.001020550 0.005030448 0.051786481 0.009362302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.742009860516 -751.742055913896 -0.000046053380 -751.742053007925 0.000002905971 -751.742057471710 -0.000004463784 -751.742313623529 -0.000256151819 -751.742314129737 -0.000000506208 -751.742314039835 0.000000089902 -751.742314172440 -0.000000132605 -751.742314186352 -0.000000013913 -751.742314186677 -0.000000000325 -751.742314186753 -0.000000000075 -751.742314186738 0.000000000015 -751.742314187 12 7.479299562524e+02 -4.210456731365e+03 1.482282947997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798281 -18.748920 -18.744606 -14.030176 -10.044162 -9.947210 -9.944344 -9.932862 -9.912614 -9.902400 -9.896714 -9.887789 -9.885000 -9.881468 -9.880716 -9.874243 -1.001550 -0.924558 -0.913770 -0.856315 -0.746472 -0.722925 -0.684879 -0.665869 -0.632917 -0.612840 -0.596449 -0.579997 -0.548502 -0.540567 -0.524065 -0.490863 -0.478208 -0.440683 -0.432147 -0.428307 -0.415160 -0.408717 -0.393738 -0.390497 -0.386547 -0.377495 -0.370471 -0.361787 -0.357395 -0.350403 -0.346118 -0.328391 -0.326016 -0.319491 -0.316037 -0.308262 -0.304295 -0.302518 -0.299613 -0.295682 -0.292055 -0.277894 -0.272492 -0.256409 -0.242612 -0.229954 -0.219898 -0.209119 -0.005632 0.031886 0.064020 0.067958 0.070600 0.086078 0.091670 0.098902 0.106918 0.111720 0.118697 0.125299 0.126222 0.129667 0.136020 0.139040 0.141113 0.148071 0.154150 0.156744 0.158784 0.165732 0.172640 0.177214 0.180387 0.182628 0.183890 0.193494 0.194381 0.199078 0.201974 0.206856 0.207575 0.213311 0.215585 0.220235 0.230544 0.239052 0.245506 0.259260 0.267448 0.268547 0.276296 0.283318 0.286828 0.294307 0.305881 0.312719 0.317647 0.332351 0.338866 0.342771 0.352655 0.358120 0.363065 0.369136 0.374275 0.386348 0.398752 0.403086 0.419253 0.422893 0.430256 0.431062 0.438106 0.448706 0.465737 0.480502 0.495226 0.504909 0.526621 0.536283 0.542546 0.576307 0.584861 0.611034 0.628566 0.641880 0.661782 0.674621 0.685969 0.706419 0.760722 0.783954 0.804181 0.821252 0.831028 0.852785 0.864448 0.887964 0.906356 0.911301 0.935817 0.944133 0.954827 0.972210 0.981388 0.996044 1.013552 1.023454 1.041203 1.056159 1.063060 1.067500 1.074063 1.085061 1.089510 1.097714 1.112697 1.114278 1.129323 1.137904 1.153923 1.163849 1.174576 1.195656 1.212090 1.226977 1.247982 1.256504 1.274039 1.309848 1.340375 1.353310 1.396085 1.458626 1.468680 1.707148 1.716828 1.805452 22.371869 22.461419 22.493429 22.570105 22.598003 22.604963 22.625049 22.634049 22.652473 22.659387 22.685443 22.704934 31.492390 41.507377 41.536599 41.556047 29.116493 29.118745 29.117483 22.045360 15.959378 15.960248 15.957826 15.959068 15.959090 15.958255 15.956590 15.957424 15.957442 15.958361 15.956323 15.957599 2.407214 2.676769 2.622506 2.007315 1.430883 1.485839 1.401964 1.392340 1.601565 1.382075 1.513301 1.471289 1.620521 1.359256 1.396662 1.627754 1.449035 1.262377 1.300155 1.317811 1.169180 1.082759 1.404909 1.506040 1.214557 1.087525 1.438030 1.396645 1.246621 1.172186 1.240392 1.129152 1.169934 1.227896 1.341711 1.251191 1.276449 1.381056 1.809947 1.175275 1.572205 1.286715 1.136806 1.839217 2.207177 2.419214 1.976366 2.183511 2.391744 1.851663 1.242495 1.600974 1.475900 1.252427 1.069854 1.112633 1.170259 1.228328 1.343459 1.340022 1.430778 1.058196 1.300052 1.600994 0.991502 1.166685 1.281081 1.423257 1.327173 1.275912 1.168872 1.075790 1.099878 1.218365 1.045394 1.184758 1.280203 1.224872 1.431958 1.450267 1.319959 1.321334 1.237133 1.493530 1.252548 1.418111 1.354496 1.413905 1.473433 1.513299 1.539004 1.454539 1.424536 1.488422 1.553321 1.515594 2.233013 1.394819 1.767396 1.843264 1.892719 2.102116 1.707350 1.749438 1.720935 1.900350 2.454839 2.075921 1.595672 2.333065 2.041395 2.623631 1.952833 2.151375 2.088294 2.384877 2.103547 2.409464 2.125925 2.130963 2.193227 2.149492 2.165954 2.286939 1.996080 2.309501 2.235430 2.240174 2.171272 2.309808 2.684817 2.716846 2.692202 2.764561 2.844342 2.833494 2.904355 2.956608 2.877844 3.001580 2.898329 3.005071 3.102513 3.010839 2.785251 2.944790 2.772702 2.707735 2.792697 2.863091 2.996724 2.709011 2.682709 2.683421 2.605615 2.697043 2.624843 2.604199 2.733350 2.646446 2.730217 2.701206 2.856080 2.725555 2.593210 2.657093 2.969199 2.799365 2.802919 2.909066 2.805624 2.935597 2.950504 3.520121 3.340738 4.753201 5.176683 5.095777 57.394583 57.411264 57.415365 57.406200 57.406624 57.399089 57.400554 57.385557 57.375568 57.393924 57.386747 57.376764 80.073860 105.849947 105.843145 105.845099 7.479299562524D+02 PT3783.700S 2017-11-17T22:36:40.000+01:00 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 O O O N 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 H H H -0.302339 -0.434744 -0.261245 -0.392044 0.404282 -0.448087 -0.468318 -0.411548 -0.780147 -0.395925 -0.710626 -0.014439 0.295015 -0.364558 -0.732020 -0.684862 0.195475 0.205022 0.209032 0.266170 0.216865 0.209274 0.244124 0.219580 0.218425 0.210977 0.251787 0.215664 0.206710 0.219125 0.235426 0.340140 0.199907 0.196679 0.308665 0.225353 0.209368 0.237528 0.222801 0.217571 0.219939 0.00000 -9.94721 -9.94434 -9.93286 -9.91261 -9.90240 -9.89671 -9.88779 -9.88500 -9.88147 -9.88072 -9.87424 -1.00155 -0.92456 -0.91377 -0.85631 -0.74647 -0.72292 -0.68488 -0.66587 -0.63292 -0.61284 -0.59645 -0.58000 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0.01976 -0.00566 -0.00995 -0.00005 -0.00063 -0.00568 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 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13235 0.85939 0.94064 0.90183 0.98825 1.20835 1.22969 0.20973 0.41956 0.45015 1.13235 0.85948 0.94633 0.90746 1.10933 1.00386 1.32322 0.33047 0.30488 0.52617 1.13251 0.85920 0.97078 0.85786 1.26347 1.06761 1.05558 0.44058 0.33301 0.31166 1.15911 0.83120 0.82085 0.70583 0.97329 1.08359 1.06754 0.12790 0.32243 0.28899 1.17439 0.81396 0.72929 0.46978 0.85195 0.86442 0.85120 -0.04426 -0.05632 -0.05519 1.17432 0.81413 0.72222 0.65834 0.91371 0.85528 0.88103 0.18694 0.05591 0.15071 1.17444 0.81404 0.74243 0.68088 0.70940 0.96948 0.89696 0.04820 0.24877 0.16986 1.17445 0.81413 0.74066 0.64638 0.96652 0.70066 0.90464 0.25839 0.06183 0.14447 1.17424 0.81428 0.72164 0.73016 0.86663 0.93018 0.91235 0.15821 0.25322 0.22421 1.17428 0.81427 0.72275 0.61916 0.92147 0.85577 0.88218 0.18748 0.05892 0.14898 1.17426 0.81434 0.72442 0.69233 0.91395 0.87164 0.91270 0.22497 0.14723 0.22358 1.17438 0.81416 0.73403 0.54448 0.77087 0.87234 0.93698 -0.00012 0.06004 0.14055 1.17453 0.81433 0.80102 0.12997 0.82677 0.80735 0.83180 0.07697 0.11642 0.12001 1.17432 0.81425 0.72671 0.60673 0.89497 0.87570 0.87886 0.14153 0.08689 0.13357 1.17425 0.81432 0.72525 0.69662 0.89144 0.89490 0.92172 0.17117 0.18718 0.21851 1.17424 0.81437 0.72407 0.69116 0.89257 0.89009 0.92321 0.17480 0.17796 0.22389 0.51390 0.29010 0.51276 0.29567 0.51463 0.23683 0.50947 0.23398 0.51726 0.26358 0.51599 0.28392 0.50843 0.24815 0.51140 0.27012 0.51041 0.27328 0.51613 0.27726 0.51326 0.25423 0.51048 0.27264 0.51111 0.28604 0.51135 0.27191 0.51162 0.24485 0.48483 0.16035 0.51274 0.28791 0.51292 0.30122 0.49165 0.20141 0.50942 0.27083 0.50979 0.28996 0.50930 0.25503 0.51070 0.27360 0.51081 0.27283 0.50937 0.26770 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 O O O N 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 H H H -0.339934 -0.443557 -0.292246 -0.380737 0.400770 -0.412602 -0.454454 -0.412142 -0.785130 -0.385255 -0.699431 -0.047722 0.300823 -0.333528 -0.695364 -0.686362 0.196001 0.191571 0.248540 0.256549 0.219158 0.200090 0.243421 0.218488 0.216309 0.206618 0.232505 0.216884 0.202840 0.216739 0.243527 0.354821 0.199351 0.185856 0.306941 0.219749 0.200257 0.235662 0.215696 0.216360 0.222934 0.00000 -1.00131324e+00 1.49176823e-01 -4.57438055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5451 0.3792 -1.1627 2.8237 -92.5113 -105.1803 -104.1558 8.4856 7.4727 -4.6479 8.1045 -4.5645 -3.5400 8.4856 7.4727 -4.6479 -63.0215 -10.8246 14.5196 -33.2399 15.7164 10.7954 -8.5177 -2.1856 16.9264 -17.0584 -4164.7604 -1685.2819 -704.3622 49.8860 -122.1343 52.9479 -96.2289 -99.1186 -87.4515 -1052.5263 -835.9258 -400.9008 -63.9493 14.3000 31.4602 0 -751.7423142 6.549E-9 4.262E-5 6.0255103,-3.3936062,-2.6319041,6.3088673,5.555756,-3.4555695 C01 [X(C12H25N1O3)] -1.0013132 0.1491768 -0.4574381 @ 0.000186693 -0.000014415 0.000078556 -0.000112125 0.000080799 0.000050450 0.000034958 0.000005155 0.000049684 0.000015263 0.000057515 -0.000032078 -0.000043688 -0.000069104 -0.000031719 -0.000027480 -0.000008438 0.000003624 -0.000114529 0.000001712 -0.000262761 0.000016464 -0.000087996 0.000010437 0.000034328 -0.000014455 0.000016229 0.000046312 -0.000029725 0.000039011 -0.000027975 0.000035595 0.000014708 -0.000017052 -0.000042695 0.000037635 -0.000078117 -0.000005615 -0.000012391 0.000030274 -0.000023233 -0.000024213 -0.000004297 -0.000007198 -0.000015938 0.000040574 0.000056226 0.000009287 0.000005207 0.000012788 0.000019689 -0.000007325 0.000005105 0.000018152 -0.000012994 0.000000569 0.000030646 0.000034520 -0.000004759 0.000042884 0.000010464 0.000053862 0.000003621 0.000016507 0.000014732 -0.000018195 -0.000013686 -0.000025561 -0.000014270 0.000012230 -0.000007408 0.000000244 0.000007712 0.000020546 -0.000001234 -0.000004126 0.000002834 0.000025736 -0.000010443 -0.000002818 -0.000025716 -0.000001782 -0.000004371 0.000025461 0.000006755 -0.000003502 0.000007071 0.000005651 0.000009833 0.000030904 -0.000007255 -0.000042754 -0.000042315 0.000038996 -0.000026791 -0.000055959 0.000014695 0.000008443 0.000025324 -0.000018841 -0.000005370 0.000000075 0.000002498 -0.000008716 -0.000009969 -0.000016010 0.000016270 0.000009125 -0.000010955 0.000007850 -0.000022395 -0.000000545 0.000003763 -0.000005624 -0.000015128 -0.000002700 0.000002052 0.000003706 0.000020025 0.000007986 -0.000019453 0.000024005 0.000016185 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,14,6,8,7,12,13,5,4,2,3,1/CRV:11.3,15.1/rA:41OOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s4;s1s3s4;s12;s12;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s2;s14;s14;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000212901 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:11,16,15,9,10,14,6,8,7,12,13,5,4,2,3,1/CRV:11.3,15.1/rA:41OOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s4;s1s3s4;s12;s12;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s2;s14;s14;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16056.inp" -scrdir="/scratch/" chk=000212901-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 000212901 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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| 0.000396 0.000093 0.079649 0.026989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.807123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.5014981223 210 484 210 64 64 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 41 41 41 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 0 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,14,6,8,7,12,13,5,4,2,3,1/CRV:11.3,15.1/rA:41OOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s4;s1s3s4;s12;s12;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s2;s14;s14;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988009 0.000000 2.366948 5.227697 0.000000 2.274175 4.884484 2.352567 0.000000 2.509606 2.539491 3.756519 4.510942 0.000000 3.171147 3.835753 3.560044 4.562787 1.558635 0.000000 1.492591 2.851388 2.807711 3.653276 1.547895 2.578810 0.000000 2.826588 1.470358 4.662562 4.643715 1.562019 2.510812 2.535513 0.000000 3.812323 3.159694 4.918951 5.948415 1.550798 2.579604 2.488711 2.537782 0.000000 4.027950 5.154794 3.564412 5.235102 2.642221 1.545387 3.225475 3.949118 3.114887 0.000000 5.132185 6.388042 4.248869 5.836179 3.990444 2.556253 4.613640 5.054995 4.548348 1.544573 0.000000 3.693964 6.342520 2.940488 1.479058 5.794420 5.577166 4.967586 6.004717 7.234778 6.027929 6.330432 0.000000 1.418510 4.359904 1.258570 1.372920 3.457683 3.555514 2.475462 3.977225 4.801155 4.067014 4.867939 2.507167 0.000000 4.558268 6.858230 3.894517 2.504467 6.283782 5.781716 5.802141 6.318577 7.799661 6.315740 6.309593 1.553653 3.494848 0.000000 4.617874 7.139642 4.128229 2.476112 6.967226 6.960420 5.965614 7.069948 8.361600 7.444790 7.837100 1.544054 3.616468 2.565442 0.000000 4.511041 6.630167 3.700177 3.042438 5.651063 4.824822 5.488956 5.787733 7.131907 5.280975 5.033364 2.591755 3.527143 1.542280 3.954788 0.000000 2.820977 4.012169 3.047066 3.720235 2.184705 1.110629 2.786280 2.747846 3.526024 2.168649 2.754006 4.632484 2.916374 4.707144 6.060406 3.735160 0.000000 4.071758 4.085457 4.619343 5.405851 2.174363 1.111641 3.513694 2.636326 2.868450 2.174041 2.771702 6.396447 4.537393 6.396921 7.800243 5.312329 1.774869 0.000000 2.067875 2.640052 3.654923 4.271815 2.190440 3.528157 1.102451 2.866067 2.619998 4.162570 5.621421 5.643483 3.227680 6.602342 6.436160 6.446301 3.829721 4.344483 0.000000 2.117102 3.944244 2.317702 3.852423 2.209654 2.763921 1.102278 3.503116 2.878835 2.845031 4.213393 4.960321 2.505996 5.877996 5.999650 5.517025 3.001690 3.819241 1.806486 0.000000 3.921760 2.052442 5.632473 5.689287 2.195834 2.903516 3.468819 1.103929 2.639842 4.296511 5.300732 7.008811 5.029104 7.192950 8.112395 6.529888 3.336809 2.604851 3.725541 4.355226 0.000000 2.728874 2.126687 4.433908 4.052861 2.196206 2.578708 2.955626 1.109387 3.480510 4.103528 4.959583 5.320713 3.637071 5.439268 6.425724 4.894807 2.366586 2.682631 3.499508 3.854657 1.798510 0.000000 4.052690 2.767233 5.522454 6.300811 2.190845 3.522715 2.807814 2.677664 1.105359 4.188864 5.638448 7.679002 5.237657 8.333878 8.666086 7.815923 4.349522 3.776808 2.498709 3.389274 2.737643 3.757164 0.000000 4.141106 4.073174 4.804797 6.212801 2.218574 2.966031 2.673808 3.513619 1.105765 2.945866 4.425680 7.410575 4.939603 8.088610 8.531008 7.425041 3.929046 3.438715 2.794486 2.639205 3.724949 4.368042 1.791206 0.000000 4.673534 3.716553 5.685314 6.698948 2.196870 2.737554 3.462515 2.878786 1.105686 3.246092 4.461725 7.940272 5.599990 8.334655 9.152841 7.507347 3.781588 2.596429 3.694989 3.821219 2.563233 3.759097 1.790733 1.785605 0.000000 4.706950 5.398924 4.445824 6.177580 2.898389 2.187436 3.620019 4.263969 2.776062 1.107515 2.179205 7.049064 4.942563 7.402020 8.422373 6.384105 3.091573 2.532999 4.360143 3.237096 4.424602 4.656723 3.862053 2.405984 2.732342 0.000000 3.662213 5.330187 2.764142 4.757929 2.895546 2.181878 2.904001 4.322482 3.445441 1.106483 2.169939 5.486103 3.498283 5.991910 6.829098 5.139265 2.523597 3.091596 3.832899 2.199698 4.882937 4.470451 4.415879 3.062898 3.874177 1.783630 0.000000 4.926145 6.504772 3.826839 5.206987 4.286460 2.815671 4.734004 5.193218 5.152757 2.194437 1.106592 5.518362 4.423846 5.353547 7.047317 4.023421 2.553683 3.134935 5.812931 4.369782 5.570139 4.873646 6.193833 5.124042 5.182762 3.102878 2.522191 0.000000 5.754575 6.568332 5.183181 6.533477 4.297402 2.821552 5.217389 5.148197 4.744675 2.202595 1.106961 7.075543 5.643130 6.890054 8.603464 5.515376 3.112774 2.578463 6.188825 4.989367 5.174097 5.043837 5.826006 4.777927 4.404719 2.551215 3.101851 1.788506 0.000000 5.908118 7.310378 4.715548 6.552540 4.831261 3.523900 5.302984 6.030186 5.198342 2.202887 1.105378 6.927129 5.535839 6.972512 8.400700 5.729293 3.774297 3.789673 6.263506 4.714742 6.280139 6.004769 6.293904 4.863367 5.123082 2.524970 2.519414 1.786397 1.788222 0.000000 3.910146 6.772957 2.453059 2.068219 5.842777 5.506623 4.953219 6.327875 7.191813 5.669591 5.901867 1.105581 2.529553 2.175057 2.179157 2.797450 4.638678 6.404336 5.688829 4.701383 7.326961 5.749078 7.727610 7.209587 7.907088 6.678311 4.999394 5.100297 6.757202 6.348476 0.000000 2.350422 0.991760 4.703666 4.115539 2.809558 4.047241 2.615411 2.002572 3.681674 5.308643 6.529669 5.584821 3.714755 6.219512 6.265010 6.181534 4.016785 4.497923 2.387185 3.699028 2.862649 2.308148 3.366121 4.441659 4.399985 5.692403 5.305142 6.517058 6.843919 7.431505 6.063409 0.000000 5.570247 7.957289 4.626417 3.437887 7.314901 6.738527 6.786992 7.413479 8.810612 7.129532 6.981067 2.165527 4.406409 1.108204 2.742878 2.182707 5.669691 7.355067 7.587858 6.763044 8.281396 6.536855 9.374838 9.036790 9.344090 8.226506 6.752927 5.965134 7.587041 7.536690 2.516235 7.300054 0.000000 4.760543 6.697570 4.620918 2.782134 6.510949 6.137261 6.109175 6.276040 8.056736 6.895544 6.964678 2.183988 3.956003 1.110225 2.798430 2.187288 5.056377 6.651523 6.826459 6.370456 7.113096 5.319236 8.494973 8.475737 8.568397 7.958390 6.671373 6.046935 7.436210 7.730480 3.088936 6.049883 1.775669 0.000000 2.353103 4.443140 3.228525 1.021699 4.609318 4.863659 3.842909 4.412675 6.051027 5.772265 6.455362 2.169847 2.057561 2.921331 2.761182 3.556523 4.052038 5.599356 4.303007 4.295890 5.443048 3.774560 6.262443 6.462308 6.789872 6.663440 5.412731 5.872730 7.045274 7.262603 2.994731 3.614200 3.897029 2.797048 0.000000 5.625159 8.204005 4.823421 3.435883 7.901655 7.758068 6.926457 8.058546 9.302256 8.127343 8.362089 2.189409 4.509531 2.804558 1.104605 4.235000 6.820500 8.585365 7.447605 6.865832 9.083254 7.372920 9.666006 9.424588 10.067269 9.135841 7.489541 7.497391 9.144199 8.847901 2.536760 7.346779 2.522215 3.139178 3.801932 0.000000 4.828001 6.997835 4.831620 2.774063 7.190843 7.284407 6.273928 7.052652 8.616427 7.966230 8.403165 2.200258 4.076821 2.837977 1.107391 4.291045 6.365034 8.040096 6.668425 6.490550 8.064713 6.350552 8.831528 8.910543 9.385040 8.936640 7.451109 7.619818 9.079735 9.067080 3.106899 6.105512 3.111959 2.616786 2.645957 1.784908 0.000000 4.522196 7.102902 4.057615 2.723270 6.963390 7.132556 5.775070 7.174591 8.246728 7.541813 8.094675 2.195035 3.606124 3.527575 1.103772 4.776570 6.350238 8.057630 6.105035 5.745519 8.258256 6.680396 8.475531 8.329452 9.128326 8.442301 6.817572 7.407400 8.932208 8.600562 2.517136 6.184274 3.755283 3.815856 3.026469 1.791113 1.792765 0.000000 3.741226 5.612423 3.372908 2.748541 4.662118 3.876697 4.654887 4.712323 6.160499 4.553013 4.482419 2.875004 3.021307 2.197509 4.311754 1.105254 2.767476 4.322845 5.619590 4.820025 5.429686 3.806862 6.824996 6.545669 6.505216 5.629024 4.536645 3.593995 4.891206 5.325355 3.177074 5.240655 3.108379 2.548871 3.133579 4.829140 4.542525 5.015352 0.000000 5.472176 7.319169 4.770292 4.055823 6.399185 5.453217 6.417987 6.407591 7.865484 5.936315 5.473924 3.547761 4.590037 2.195294 4.756408 1.105000 4.375040 5.755474 7.388664 6.493180 7.030365 5.439821 8.574520 8.219700 8.123542 7.022967 5.938934 4.428972 5.786819 6.172751 3.806106 6.942283 2.520806 2.532701 4.434220 4.900644 4.968064 5.677500 1.786242 0.000000 4.714247 7.061021 3.356565 3.397224 5.720469 4.762825 5.498445 6.140378 7.106063 4.887033 4.498705 2.847780 3.572463 2.196706 4.265017 1.105231 3.765637 5.338065 6.507261 5.308608 6.885976 5.375647 7.881245 7.242516 7.488087 5.989053 4.637710 3.446587 5.113428 5.028707 2.602830 6.636351 2.553301 3.112020 4.136452 4.443516 4.838404 4.954525 1.782768 1.790221 0.000000 C12H25NO3 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 0 206.1332999999999 AuxInfo=1/0/N:11,16,15,9,10,14,6,8,7,12,13,5,4,2,3,1/CRV:11.3,15.1/rA:41OOO1NCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s4;s1s3s4;s12;s12;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s2;s14;s14;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6569976 0.2946348 0.2418359 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= 10731 NPrTT= 53061 LenC2= 9816 LenP2D= 31280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.57D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -751.281799997644 -751.253612412830 0.028187584814 -751.568777587001 -0.315165174171 -751.343179091689 0.225598495312 -751.702710213988 -0.359531122300 -751.741073827446 -0.038363613457 -751.742159794908 -0.001085967463 -751.742313123131 -0.000153328223 -751.742335794170 -0.000022671039 -751.742269539111 0.000066255059 -751.742269163345 0.000000375766 -751.742270015967 -0.000000852622 -751.742270061628 -0.000000045661 -751.742270089166 -0.000000027538 -751.742270092720 -0.000000003554 -751.742270092769 -0.000000000049 -751.742270092784 -0.000000000015 -751.742270093 17 7.479301366521e+02 -4.210457140819e+03 1.482283235952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283758. IVT= 153808 IEndB= 153808 NGot= 939524096 MDV= 693937199 LenX= 693937199 LenY= 693892658 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= 22155 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141813. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 1.51D+02 5.16D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 6.04D+01 2.94D+00. 123 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 1.77D-01 5.36D-02. 123 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 4.87D-05 6.61D-04. 52 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.09D-09 5.20D-06. 3 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 9.72D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 547 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.180 -0.197 146.007 4.067 -1.029 124.998 247.998 1.369 234.020 8.720 -19.989 213.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2927.700S 2017-11-17T22:49:03.000+01:00 -18.79826 -18.74893 -18.74460 -14.03017 -10.04414 -9.94720 -9.94434 -9.93288 -9.91262 -9.90239 -9.89671 -9.88779 -9.88500 -9.88147 -9.88071 -9.87424 -1.00154 -0.92455 -0.91377 -0.85631 -0.74647 -0.72292 -0.68488 -0.66587 -0.63291 -0.61284 -0.59645 -0.58000 -0.54850 -0.54056 -0.52407 -0.49086 -0.47821 -0.44068 -0.43215 -0.42830 -0.41516 -0.40871 -0.39373 -0.39050 -0.38654 -0.37750 -0.37047 -0.36179 -0.35739 -0.35041 -0.34611 -0.32839 -0.32601 -0.31949 -0.31604 -0.30826 -0.30429 -0.30252 -0.29961 -0.29568 -0.29206 -0.27789 -0.27249 -0.25641 -0.24260 -0.22995 -0.21989 -0.20912 -0.00563 0.03190 0.06402 0.06796 0.07061 0.08609 0.09168 0.09891 0.10693 0.11172 0.11871 0.12531 0.12622 0.12968 0.13604 0.13904 0.14112 0.14807 0.15416 0.15674 0.15878 0.16573 0.17264 0.17722 0.18039 0.18264 0.18389 0.19350 0.19438 0.19908 0.20199 0.20685 0.20758 0.21331 0.21559 0.22024 0.23055 0.23905 0.24552 0.25931 0.26747 0.26857 0.27630 0.28334 0.28685 0.29434 0.30591 0.31272 0.31764 0.33234 0.33888 0.34278 0.35265 0.35813 0.36307 0.36915 0.37427 0.38634 0.39877 0.40310 0.41925 0.42290 0.43027 0.43106 0.43814 0.44874 0.46577 0.48051 0.49521 0.50493 0.52662 0.53627 0.54258 0.57632 0.58487 0.61104 0.62856 0.64188 0.66179 0.67464 0.68595 0.70644 0.76074 0.78396 0.80419 0.82126 0.83104 0.85281 0.86446 0.88799 0.90635 0.91131 0.93584 0.94414 0.95483 0.97221 0.98139 0.99605 1.01356 1.02346 1.04122 1.05619 1.06307 1.06751 1.07407 1.08506 1.08951 1.09773 1.11270 1.11428 1.12933 1.13790 1.15392 1.16385 1.17458 1.19566 1.21208 1.22698 1.24799 1.25650 1.27406 1.30985 1.34037 1.35329 1.39609 1.45868 1.46869 1.70715 1.71687 1.80547 22.37188 22.46141 22.49343 22.57010 22.59800 22.60495 22.62505 22.63405 22.65247 22.65938 22.68544 22.70493 31.49240 41.50737 41.53662 41.55605 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 O O O N 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 H H H -0.339913 -0.443522 -0.292370 -0.381021 0.400324 -0.412334 -0.454326 -0.412119 -0.785055 -0.385435 -0.699357 -0.047415 0.301171 -0.333472 -0.695391 -0.686480 0.195974 0.191542 0.248539 0.256564 0.219176 0.200107 0.243430 0.218471 0.216288 0.206637 0.232538 0.216874 0.202824 0.216731 0.243379 0.354822 0.199303 0.185823 0.306961 0.219751 0.200269 0.235666 0.215707 0.216383 0.222958 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 O O O N C C C C C C C C C C C C -0.339913 -0.088700 -0.292370 -0.074060 0.400324 -0.024819 0.050777 0.007164 -0.106866 0.053740 -0.062929 0.195964 0.301171 0.051655 -0.039705 -0.031432 0.00000 1.02861825e+00 7.86933895e-02 4.12610139e-01 1.76180478e+02 -1.96520432e-01 1.46007027e+02 4.06723822e+00 -1.02863040e+00 1.24998350e+02 -10.4414 -6.1650 -0.0004 -0.0002 0.0009 8.0499 15.5071 27.4296 32.5997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5215 27.2527 32.5541 58.0371 64.1592 79.5528 87.8114 104.5284 115.7141 142.7265 165.3284 206.0423 212.0727 218.1106 225.8937 237.5495 244.5219 255.8474 289.2626 301.6695 327.5965 340.5180 367.9331 380.8309 415.4283 439.6325 467.5471 512.4893 544.7495 568.3326 590.3151 651.6643 687.7940 742.3693 769.1606 773.2866 818.1446 859.9628 862.9842 875.0591 899.2516 903.9086 930.8428 952.7648 966.9314 982.1786 987.2292 997.0988 1020.3172 1046.1429 1055.6465 1056.6594 1100.7452 1117.1598 1144.0005 1149.5401 1174.6245 1174.8790 1193.0866 1214.0885 1222.1748 1262.0996 1270.6707 1275.5362 1291.2713 1304.6857 1314.9533 1334.8308 1345.2688 1350.8619 1356.8235 1366.3477 1369.5629 1385.4146 1388.6686 1389.5948 1390.9346 1453.8353 1455.6852 1462.4804 1464.7153 1469.0710 1471.4900 1472.4062 1473.8440 1477.2205 1478.8530 1483.1343 1484.5772 1486.1607 1490.3707 1669.4765 2948.4565 2965.6868 2970.4423 2972.6924 2975.6175 2978.2004 2982.4106 2984.9549 2998.0673 3019.1490 3035.5970 3037.2197 3039.3825 3064.0638 3070.3131 3070.7690 3072.5534 3074.1064 3076.9195 3078.3874 3082.1779 3093.6421 3105.4749 3548.4727 3551.4523 3.3680 3.6674 3.8051 4.1605 4.0486 2.8264 2.1542 1.8514 3.2990 3.9770 2.5934 2.0358 1.1471 1.5009 2.3592 1.3602 3.0011 1.0503 3.3455 2.3606 3.4692 2.9240 2.4032 3.0374 2.3597 2.3898 2.4414 1.2837 2.3340 1.3020 2.8853 5.7659 11.4625 1.1527 2.1815 1.6472 2.0559 1.6022 1.8407 2.9488 1.8502 2.2597 1.8531 1.7287 1.3520 3.0821 1.7892 1.6008 2.4399 1.9381 2.6530 2.2367 2.0686 2.3974 1.5109 2.0139 2.1314 2.3463 2.2417 2.6936 1.6288 1.2780 1.2125 1.4010 1.2582 1.4607 1.1967 1.4838 1.3125 1.2509 1.4195 1.2964 1.2456 1.2091 1.2142 1.2185 1.2134 1.0958 1.1233 1.1116 1.0756 1.1148 1.0570 1.0545 1.0463 1.0503 1.0511 1.0719 1.0678 1.0652 1.4283 9.4063 1.0593 1.0609 1.0363 1.0515 1.0468 1.0377 1.0363 1.0625 1.0947 1.0939 1.0585 1.0896 1.1006 1.1004 1.1018 1.0990 1.0990 1.0977 1.1001 1.0994 1.1001 1.1002 1.1077 1.0658 1.0767 0.0004 0.0016 0.0024 0.0083 0.0098 0.0105 0.0098 0.0119 0.0260 0.0477 0.0418 0.0509 0.0304 0.0421 0.0709 0.0452 0.1057 0.0405 0.1649 0.1266 0.2194 0.1998 0.1917 0.2595 0.2399 0.2721 0.3144 0.1986 0.4081 0.2478 0.5924 1.4427 3.1948 0.3743 0.7604 0.5803 0.8108 0.6981 0.8077 1.3304 0.8815 1.0878 0.9460 0.9246 0.7448 1.7518 1.0274 0.9377 1.4966 1.2497 1.7419 1.4714 1.4767 1.7629 1.1650 1.5680 1.7326 1.9082 1.8800 2.3393 1.4335 1.1994 1.1534 1.3430 1.2361 1.4649 1.2191 1.5577 1.3994 1.3450 1.5397 1.4260 1.3766 1.3673 1.3796 1.3863 1.3831 1.3646 1.4025 1.4008 1.3596 1.4176 1.3485 1.3469 1.3391 1.3504 1.3544 1.3892 1.3866 1.3861 1.8692 15.4465 5.4259 5.4979 5.3873 5.4745 5.4608 5.4230 5.4310 5.5777 5.7972 5.8750 5.7467 5.9221 5.9904 6.0868 6.1195 6.1056 6.1129 6.1121 6.1362 6.1382 6.1576 6.2041 6.2939 7.9066 8.0010 0.3198 0.0561 0.6219 4.6555 3.5628 4.5015 1.1316 0.1089 1.3289 1.1817 0.7834 0.7341 0.5251 2.4821 1.9348 0.4153 8.9992 0.3995 3.8870 3.8426 3.7125 3.9846 23.2266 4.1899 2.0013 4.3244 6.3646 93.1405 25.6024 111.9839 13.0862 12.0058 20.4337 12.3566 9.3258 6.3859 5.7206 2.0607 1.3169 13.6302 9.7951 34.7125 13.3366 12.7638 35.1637 104.9287 72.8350 38.1550 92.8592 13.0009 33.0621 39.6234 10.9634 8.9084 34.3053 13.5362 1.6131 5.5137 205.5233 1.3307 4.5960 38.7603 2.0176 9.1949 5.7522 3.3015 5.2936 22.1494 19.5105 10.3420 5.3028 9.8442 8.7172 14.5172 3.4584 28.6219 10.6288 19.1325 50.4059 20.5324 4.1097 72.4681 12.4177 5.9864 24.1632 8.1424 7.0183 26.3299 3.1850 33.9266 169.0190 273.5125 19.3814 38.5332 28.4933 70.3117 20.6647 41.3509 17.8996 32.8331 36.0060 11.7440 32.3564 3.5985 3.8859 15.4029 79.2715 53.0466 62.1401 15.6338 28.0277 60.3127 56.3855 34.6973 8.2462 8.4908 25.9047 8 8 8 7 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 1 1 1 0.00 0.00 0.02 -0.08 -0.05 -0.07 0.02 -0.04 -0.04 0.00 0.00 0.02 -0.01 -0.02 0.00 0.02 -0.04 0.06 0.00 0.00 0.00 -0.06 -0.06 -0.03 0.00 0.04 -0.03 0.06 0.00 0.09 0.12 -0.03 0.14 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.04 0.12 -0.07 0.01 -0.06 0.14 -0.04 0.17 -0.22 0.01 -0.08 0.08 0.01 -0.06 0.06 0.01 0.01 -0.01 0.01 0.01 0.02 -0.07 -0.07 -0.04 -0.06 -0.10 0.01 -0.02 0.05 -0.09 0.04 0.08 -0.02 0.00 0.02 -0.03 0.07 0.05 0.09 0.06 0.01 0.09 0.12 -0.08 0.14 0.13 -0.04 0.15 0.15 0.00 0.17 0.04 -0.10 -0.08 -0.07 -0.06 -0.05 -0.03 0.11 -0.10 -0.06 0.21 0.01 -0.01 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