Gaussian 09 GINC-KIMIK2034 CBGUSER 000296332 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,7,5,10,13,6,8,3,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:29O1O1NN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s1s3s7;s6;s4;s9;s10s11;s2s7;s10;s13;s5;s5;s3;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19712.inp" -scrdir="/scratch/" chk=000296332.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 000296332 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 7 7 7 7 9 9 10 10 11 11 12 13 14 14 14 15 15 15 8 13 5 8 18 6 10 6 16 17 9 8 13 19 20 11 21 12 14 12 22 23 15 24 25 26 27 28 29 1.2173 1.2128 1.4787 1.3963 1.027 1.3665 1.3605 1.5149 1.1188 1.1245 1.403 1.523 1.5125 1.1132 1.1143 1.4 1.0906 1.4129 1.4933 1.393 1.0906 1.0855 1.4951 1.0987 1.099 1.1031 1.1023 1.098 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 3 3 3 6 6 16 4 4 5 8 8 8 13 13 19 1 1 3 6 6 11 4 4 12 9 9 12 10 10 11 2 2 7 10 10 10 24 24 25 13 13 13 27 27 28 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 18 18 10 6 16 17 16 17 17 5 9 9 13 19 20 19 20 20 3 7 7 11 21 21 12 14 14 12 22 22 11 23 23 7 15 15 24 25 26 25 26 26 27 28 29 28 29 29 119.6436 115.6492 119.5876 118.7033 113.9563 108.2194 109.7574 109.7739 109.002 105.815 113.5206 122.2983 124.1808 114.2181 109.4025 107.4302 109.3336 111.6121 104.365 122.8083 121.6591 115.3528 118.4473 121.5633 119.989 121.9403 117.0139 121.0458 119.9701 119.7731 120.2568 118.6393 120.3128 121.0479 121.5442 122.5948 115.8571 111.3482 111.2433 111.8906 107.8809 107.1745 107.0708 111.3137 112.7765 111.3307 107.4197 106.697 106.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 18 18 18 5 5 18 18 10 10 6 6 3 3 16 16 17 17 4 4 5 5 13 13 19 19 20 20 8 8 19 19 20 20 6 6 21 21 4 4 14 14 4 4 4 12 12 12 9 9 22 22 2 2 2 7 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 5 5 5 5 5 5 8 8 8 8 6 6 10 10 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 6 16 17 6 16 17 1 7 1 7 5 9 12 14 4 9 4 9 4 9 11 21 11 21 1 3 1 3 1 3 2 15 2 15 2 15 12 22 12 22 11 23 11 23 24 25 26 24 25 26 10 23 10 23 27 28 29 27 28 29 -105.8486 131.7404 16.7105 48.7694 -73.6416 171.3285 -13.4461 171.3576 -167.0639 17.7398 -179.3529 0.4571 -0.3211 179.7426 -170.725 9.4692 -49.171 131.0231 66.303 -113.5029 -0.2947 179.5082 179.4948 -0.7023 127.3283 -57.4148 -109.7634 65.4934 2.9595 178.2163 35.3616 -145.3388 -87.584 91.7156 157.4673 -23.2331 -0.0091 179.983 -179.8152 0.1769 0.0302 -179.9549 179.9639 -0.0211 120.1317 -119.4949 0.2163 -59.8052 60.5682 -179.7206 0.1351 -179.88 -179.8569 0.128 8.555 129.3752 -110.3553 -170.7365 -49.9163 70.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6323 LenP2D= 20978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.45D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00174 0.00252 0.00421 0.00528 0.00846 0.01225 0.01630 0.01994 0.02036 0.02111 0.02126 0.02210 0.02330 0.02472 0.02531 0.03403 0.03826 0.04486 0.05696 0.06426 0.06593 0.07086 0.07265 0.07396 0.07442 0.09718 0.10218 0.13408 0.14399 0.14901 0.15261 0.15924 0.16003 0.16006 0.16031 0.16080 0.16168 0.16295 0.16601 0.21095 0.21948 0.22658 0.22952 0.23664 0.23673 0.24337 0.24985 0.25140 0.25494 0.26068 0.30497 0.30899 0.31153 0.31609 0.32146 0.32229 0.32295 0.33001 0.33212 0.33376 0.33495 0.33657 0.33838 0.33850 0.34507 0.34787 0.35044 0.35696 0.36819 0.39208 0.42409 0.43329 0.44363 0.45759 0.48121 0.49263 0.52686 0.59175 0.80193 0.99519 RFO step: Lambda=-1.78390073D-08. 1 2 3 0.00183061 0.00000224 0.00000000 0.00000117 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.40426 2.39162 2.79069 2.59309 1.94892 2.58785 2.58930 2.88301 2.08325 2.08579 2.67691 2.92430 2.89216 2.09996 2.08348 2.66917 2.06823 2.68400 2.86407 2.66796 2.07022 2.07012 2.86831 2.08971 2.09078 2.08043 2.07978 2.08965 2.09311 2.12236 2.10075 2.05164 2.07363 1.97017 1.89251 1.87110 1.89128 1.92270 1.91561 2.02677 2.14257 2.11377 2.06900 1.86376 1.86795 1.86616 1.93290 1.85180 2.16390 2.08846 2.02989 2.06560 2.08554 2.13200 2.12171 2.04142 2.12005 2.08019 2.10104 2.10195 2.08266 2.09024 2.11027 2.13198 2.11788 2.03328 1.94364 1.94143 1.91233 1.87112 1.89949 1.89448 1.92832 1.93645 1.91053 1.92134 1.90356 1.86224 -1.56717 2.62037 0.55324 1.43183 -0.66381 -2.73095 -0.01861 -3.11331 -3.02147 0.16703 3.12853 0.00024 0.00080 3.13762 -1.76040 1.36813 0.33595 -2.81870 2.43183 -0.72282 -0.00097 3.13037 -3.12862 0.00273 2.62295 -0.56339 -1.55402 1.54282 0.42318 -2.76317 0.61031 -2.54118 -1.49467 1.63702 2.77850 -0.37298 0.00066 -3.13799 -3.13040 0.01414 -0.00108 3.13844 -3.13768 0.00184 2.16636 -2.03075 0.06397 -0.98001 1.10608 -3.08239 0.00031 -3.13918 3.13897 -0.00053 0.16918 2.30516 -1.92738 -2.96260 -0.82662 1.22402 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00006 0.00003 0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00029 0.00003 0.00002 0.00004 0.00009 0.00015 0.00000 0.00008 -0.00008 -0.00003 -0.00004 0.00007 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00013 0.00004 0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00006 -0.00006 0.00007 -0.00001 0.00027 0.00024 0.00025 -0.00004 -0.00007 -0.00006 -0.00015 -0.00007 0.00016 0.00024 -0.00009 0.00000 -0.00008 -0.00001 -0.00002 -0.00011 -0.00002 -0.00011 -0.00001 -0.00011 0.00006 -0.00007 0.00017 0.00003 -0.00132 -0.00140 -0.00144 -0.00153 -0.00124 -0.00132 0.00165 0.00164 0.00178 0.00177 0.00153 0.00152 -0.00005 -0.00009 0.00008 0.00004 0.00009 0.00014 0.00002 0.00007 0.00003 0.00004 0.00002 0.00010 0.00011 0.00009 -0.00002 -0.00007 0.00002 -0.00003 -0.00090 -0.00102 -0.00103 -0.00090 -0.00101 -0.00103 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00005 0.00002 0.00000 -0.00019 0.00003 -0.00005 0.00010 0.00010 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00012 0.00004 0.00008 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00005 -0.00005 0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00008 0.00001 -0.00005 -0.00064 -0.00067 -0.00067 -0.00120 -0.00123 -0.00123 -0.00012 -0.00014 0.00043 0.00041 0.00014 0.00016 -0.00006 -0.00005 0.00035 0.00033 0.00034 0.00032 0.00048 0.00045 -0.00023 -0.00003 -0.00021 0.00000 -0.00075 -0.00073 -0.00087 -0.00085 -0.00079 -0.00077 0.00012 0.00005 0.00018 0.00010 0.00013 0.00005 0.00020 0.00020 -0.00001 -0.00001 0.00003 -0.00012 0.00003 -0.00012 0.00046 0.00043 0.00042 0.00047 0.00044 0.00043 -0.00011 0.00005 -0.00011 0.00005 -0.00011 -0.00002 -0.00009 -0.00003 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00008 0.00009 -0.00002 0.00000 -0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00005 -0.00006 0.00001 -0.00007 -0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00009 0.00002 0.00000 -0.00018 0.00001 -0.00005 0.00014 0.00008 0.00001 0.00004 0.00003 -0.00007 -0.00027 0.00005 -0.00001 -0.00008 0.00014 0.00023 0.00002 0.00004 -0.00007 -0.00003 0.00000 0.00003 -0.00003 -0.00005 0.00008 0.00000 0.00007 -0.00007 0.00003 0.00004 -0.00007 -0.00012 0.00004 0.00007 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00008 -0.00006 -0.00037 -0.00043 -0.00042 -0.00124 -0.00130 -0.00129 -0.00027 -0.00021 0.00058 0.00065 0.00004 0.00016 -0.00014 -0.00006 0.00034 0.00022 0.00032 0.00020 0.00047 0.00035 -0.00017 -0.00009 -0.00004 0.00003 -0.00207 -0.00213 -0.00231 -0.00238 -0.00203 -0.00210 0.00177 0.00169 0.00195 0.00187 0.00166 0.00158 0.00015 0.00010 0.00007 0.00003 0.00013 0.00002 0.00005 -0.00006 0.00048 0.00047 0.00045 0.00056 0.00055 0.00052 -0.00013 -0.00002 -0.00009 0.00002 -0.00101 -0.00104 -0.00112 -0.00093 -0.00096 -0.00104 2.40425 2.39163 2.79069 2.59311 1.94891 2.58776 2.58939 2.88299 2.08325 2.08578 2.67697 2.92432 2.89220 2.09995 2.08343 2.66911 2.06823 2.68392 2.86407 2.66802 2.07021 2.07012 2.86829 2.08971 2.09078 2.08043 2.07977 2.08966 2.09311 2.12232 2.10067 2.05167 2.07363 1.96998 1.89251 1.87105 1.89141 1.92278 1.91562 2.02681 2.14260 2.11370 2.06872 1.86381 1.86794 1.86608 1.93304 1.85203 2.16392 2.08850 2.02982 2.06558 2.08554 2.13203 2.12168 2.04136 2.12013 2.08019 2.10110 2.10189 2.08269 2.09029 2.11021 2.13187 2.11792 2.03336 1.94365 1.94143 1.91231 1.87110 1.89953 1.89447 1.92831 1.93638 1.91057 1.92136 1.90364 1.86218 -1.56754 2.61994 0.55282 1.43059 -0.66512 -2.73223 -0.01889 -3.11352 -3.02088 0.16768 3.12858 0.00040 0.00066 3.13756 -1.76007 1.36835 0.33627 -2.81850 2.43230 -0.72247 -0.00114 3.13028 -3.12866 0.00276 2.62089 -0.56552 -1.55634 1.54044 0.42114 -2.76526 0.61208 -2.53949 -1.49272 1.63889 2.78016 -0.37141 0.00081 -3.13789 -3.13033 0.01417 -0.00096 3.13846 -3.13764 0.00178 2.16684 -2.03028 0.06442 -0.97944 1.10662 -3.08187 0.00019 -3.13921 3.13888 -0.00051 0.16817 2.30412 -1.92851 -2.96353 -0.82758 1.22298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.007721 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.875731e-08 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 1 2 3 3 3 4 4 5 5 5 6 7 7 7 7 9 9 10 10 11 11 12 13 14 14 14 15 15 15 8 13 5 8 18 6 10 6 16 17 9 8 13 19 20 11 21 12 14 12 22 23 15 24 25 26 27 28 29 1.2723 1.2656 1.4768 1.3722 1.0313 1.3694 1.3702 1.5256 1.1024 1.1038 1.4166 1.5475 1.5305 1.1112 1.1025 1.4125 1.0945 1.4203 1.5156 1.4118 1.0955 1.0955 1.5178 1.1058 1.1064 1.1009 1.1006 1.1058 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 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 5 5 8 6 3 3 3 6 6 16 4 4 5 8 8 8 13 13 19 1 1 3 6 6 11 4 4 12 9 9 12 10 10 11 2 2 7 10 10 10 24 24 25 13 13 13 27 27 28 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 18 18 10 6 16 17 16 17 17 5 9 9 13 19 20 19 20 20 3 7 7 11 21 21 12 14 14 12 22 22 11 23 23 7 15 15 24 25 26 25 26 26 27 28 29 28 29 29 121.6021 120.3643 117.5506 118.8103 112.8822 108.4326 107.2062 108.3621 110.1628 109.7566 116.1255 122.7602 121.1098 118.5449 106.7856 107.0258 106.923 110.7469 106.1002 123.9822 119.6599 116.304 118.3503 119.4926 122.1544 121.565 116.9645 121.4699 119.1863 120.3804 120.4331 119.3279 119.7622 120.9098 122.1535 121.3455 116.4985 111.3624 111.2356 109.5682 107.2071 108.8328 108.5458 110.4844 110.9502 109.4652 110.0847 109.066 106.6983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 18 18 18 5 5 18 18 10 10 6 6 3 3 16 16 17 17 4 4 5 5 13 13 19 19 20 20 8 8 19 19 20 20 6 6 21 21 4 4 14 14 4 4 4 12 12 12 9 9 22 22 2 2 2 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 5 5 5 5 5 5 8 8 8 8 6 6 10 10 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 6 16 17 6 16 17 1 7 1 7 5 9 12 14 4 9 4 9 4 9 11 21 11 21 1 3 1 3 1 3 2 15 2 15 2 15 12 22 12 22 11 23 11 23 24 25 26 24 25 26 10 23 10 23 27 28 29 27 28 -89.7923 150.136 31.6981 82.038 -38.0337 -156.4717 -1.0665 -178.3794 -173.1172 9.5699 179.2518 0.0136 0.0461 179.7724 -100.8637 78.388 19.2485 -161.4998 139.3337 -41.4146 -0.0557 179.3572 -179.2568 0.1561 150.2841 -32.28 -89.0389 88.397 24.2461 -158.3179 34.9683 -145.5988 -85.6385 93.7945 159.1966 -21.3704 0.0379 -179.7937 -179.3585 0.8099 -0.062 179.8194 -179.7761 0.1054 124.1231 -116.3531 3.6652 -56.1502 63.3735 -176.6081 0.018 -179.862 179.8495 -0.0306 9.6934 132.0759 -110.431 -169.7445 -47.362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:14,15,11,12,9,7,5,10,13,6,8,3,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:29O1O1NN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s1s3s7;s6;s4;s9;s10s11;s2s7;s10;s13;s5;s5;s3;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.973642 0.000000 2.296394 2.800022 0.000000 4.831949 5.443091 3.717118 0.000000 2.812384 3.976735 1.478668 2.411334 0.000000 3.816701 4.097846 2.510039 1.366546 1.514860 0.000000 2.397365 2.382801 2.467897 5.981349 3.843261 4.676770 0.000000 1.217265 2.887628 1.396343 4.681060 2.485694 3.472715 1.523002 0.000000 4.214331 3.376490 2.917055 2.425844 2.579002 1.402993 4.550705 3.688545 0.000000 5.941514 6.096522 4.849642 1.360468 3.681843 2.346085 6.974991 5.773455 2.769626 0.000000 5.495053 4.398443 4.313998 2.801076 3.834377 2.408209 5.842431 5.049671 1.399950 2.413120 0.000000 6.255614 5.688090 5.124626 2.425051 4.275090 2.764251 6.948942 5.960436 2.418375 1.412873 1.392967 0.000000 3.528585 1.212784 3.022438 6.126898 4.359594 4.760731 1.512489 2.548924 4.203198 6.896586 5.308715 6.578937 0.000000 7.127337 7.573511 6.141849 2.434367 4.836617 3.695778 8.355648 7.074771 4.262379 1.493254 3.792824 2.530245 8.361621 0.000000 4.592967 2.379061 4.493866 7.485429 5.807357 6.126584 2.548648 3.820216 5.413644 8.156508 6.352238 7.688886 1.495148 9.637423 0.000000 3.626254 4.669991 2.114887 2.626954 1.118830 2.166416 4.526383 3.265798 3.354200 3.939569 4.492248 4.737986 5.104148 4.886488 6.589167 0.000000 2.376755 4.681256 2.138959 2.741690 1.124510 2.160701 4.087747 2.575304 3.253695 4.014864 4.417916 4.734209 4.841655 5.016701 6.201407 1.789432 0.000000 3.192831 2.180899 1.026991 3.996093 2.134439 2.743558 2.623223 2.102523 2.812466 4.980102 4.138403 5.070605 2.717905 6.330317 4.205400 2.568837 3.036386 0.000000 3.053077 2.899643 2.792711 6.498157 4.222249 5.234142 1.113202 2.164530 5.242927 7.571711 6.572821 7.637697 2.154457 8.913528 3.068376 4.662595 4.545357 2.825883 0.000000 2.496423 3.264941 3.380809 6.731859 4.620254 5.467274 1.114318 2.139615 5.342486 7.717239 6.586857 7.687011 2.184229 9.074717 2.636745 5.359832 4.634537 3.690315 1.759670 0.000000 3.873861 2.333673 2.598018 3.414181 2.843478 2.181696 3.723304 3.160950 1.090644 3.860224 2.162338 3.406293 3.174629 5.352817 4.341675 3.701596 3.543729 2.327052 4.457690 4.526410 0.000000 6.089167 4.421241 4.968747 3.891631 4.731419 3.400638 6.139444 5.577221 2.159963 3.409368 1.090563 2.158837 5.360871 4.684436 6.200005 5.437883 5.330915 4.667377 6.911622 6.843436 2.486631 0.000000 7.281466 6.548098 6.192409 3.399937 5.358974 3.849410 7.938988 7.001530 3.409568 2.173151 2.162936 1.085477 7.470538 2.752207 8.491792 5.791833 5.789183 6.093886 8.651508 8.656843 4.312923 2.502344 0.000000 7.983068 8.022329 6.766739 3.172910 5.531692 4.352423 9.015975 7.809467 4.783091 2.152087 4.158871 2.853188 8.912996 1.098709 10.187194 5.469591 5.864783 6.816169 9.519813 9.807895 5.854525 4.937229 2.813714 0.000000 7.531080 8.149273 6.811706 3.168280 5.519396 4.346211 8.890715 7.600008 4.780896 2.151039 4.160896 2.856748 8.883991 1.099041 10.082308 5.708586 5.547910 7.064635 9.541274 9.520657 5.853423 4.941681 2.821252 1.776673 0.000000 7.063414 7.942994 6.155618 2.529495 4.742474 3.895136 8.465507 7.095863 4.765252 2.162149 4.575253 3.453192 8.655041 1.103091 9.998751 4.615634 4.801376 6.452736 8.944568 9.169045 5.830451 5.554718 3.823512 1.771926 1.771009 0.000000 5.510162 2.553702 5.115777 7.831324 6.374663 6.491177 3.492306 4.661284 5.594009 8.362052 6.355555 7.736014 2.156059 9.855248 1.102292 7.136646 6.887895 4.650367 3.945165 3.719589 4.505209 6.036181 8.447541 10.314045 10.301068 10.312875 0.000000 5.000206 3.163012 5.008607 8.284066 6.412718 6.919976 2.785439 4.254785 6.332768 9.049028 7.348372 8.664854 2.170773 10.517886 1.098023 7.101571 6.775026 4.745403 2.966077 2.692511 5.275786 7.244848 9.502497 11.072884 11.003827 10.811122 1.773522 0.000000 4.524200 3.053377 4.884965 7.655109 6.075058 6.333431 2.914759 4.008218 5.600773 8.279446 6.469772 7.784365 2.155473 9.741596 1.101248 6.970242 6.304989 4.777647 3.657318 2.660629 4.576156 6.288101 8.553262 10.366915 10.075781 10.122458 1.767858 1.767715 0.000000 1.2647175 0.2932829 0.2518187 -10.00299 -9.93968 -9.93899 -9.92945 -9.92376 -9.91463 -9.91341 -9.90446 -9.90159 -9.88270 -1.00839 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0.88529 0.90766 0.91484 0.92618 0.94262 0.96049 0.97206 0.99621 1.01050 1.03714 1.05817 1.06761 1.07817 1.09372 1.11783 1.14992 1.15735 1.19207 1.20395 1.23903 1.29283 1.33974 1.35935 1.41945 1.46052 1.49091 1.64184 1.68899 22.34530 22.37142 22.47689 22.50380 22.53928 22.61070 22.62618 22.62898 22.65292 22.66982 22.76901 31.48048 31.55585 41.51264 41.55697 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 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 -18.78163 -18.73678 -14.01680 -13.98623 -10.01489 -10.00299 -9.93968 -9.93899 -9.92945 -9.92376 -9.91463 -9.91341 -9.90446 -9.90159 -9.88270 -1.00839 -0.97439 -0.86667 -0.83771 -0.73329 -0.72850 -0.71750 -0.68164 -0.64346 -0.62091 -0.55292 -0.54792 -0.52210 -0.51253 -0.46621 -0.45305 -0.44556 -0.44349 -0.43432 -0.40789 -0.40040 -0.39875 -0.38913 -0.37936 -0.36862 -0.36265 -0.35608 -0.35411 -0.34218 -0.34011 -0.33092 -0.32368 -0.31771 -0.31329 -0.25091 -0.23463 -0.22574 -0.21439 -0.20769 -0.19654 -0.07911 -0.05199 -0.03846 -0.01995 0.06976 0.08525 0.09121 0.10337 0.10433 0.10834 0.11342 0.12246 0.13204 0.13597 0.14376 0.14756 0.15087 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AuxInfo=1/0/N:14,15,11,12,9,7,5,10,13,6,8,3,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:29O1O1NN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s1s3s7;s6;s4;s9;s10s11;s2s7;s10;s13;s5;s5;s3;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.288557 0.000000 2.335220 2.770150 0.000000 4.836070 5.011542 3.361377 0.000000 2.864449 4.095800 1.476772 2.458211 0.000000 3.541967 4.667407 2.502095 1.369430 1.525623 0.000000 2.441700 2.450652 2.481845 5.607858 3.874763 4.676959 0.000000 1.272279 3.045112 1.372205 4.428258 2.487484 3.332928 1.547471 0.000000 3.387120 5.348857 3.267511 2.445691 2.562692 1.416558 4.916913 3.581481 0.000000 5.775159 5.931569 4.552314 1.370199 3.728900 2.358239 6.594623 5.471634 2.796294 0.000000 4.674625 6.252126 4.526678 2.829792 3.842810 2.429389 6.057713 4.855863 1.412463 2.444355 0.000000 5.735862 6.512921 5.056629 2.435603 4.298288 2.773644 6.815757 5.676579 2.435815 1.420309 1.411823 0.000000 3.751045 1.265591 2.976287 5.647703 4.427553 5.030885 1.530467 2.645830 5.433369 6.537352 6.387628 6.890778 0.000000 7.178603 6.703328 5.691647 2.461257 4.912803 3.726993 7.757570 6.743592 4.311269 1.515603 3.846556 2.561619 7.491663 0.000000 4.838990 2.429846 4.445192 6.907107 5.873451 6.322486 2.592128 3.927588 6.542797 7.639497 7.341711 7.858834 1.517847 8.547790 0.000000 3.845185 4.353141 2.103727 2.511487 1.102406 2.145335 4.544688 3.324703 3.428912 3.873496 4.562121 4.739137 4.920258 4.788988 6.413808 0.000000 2.513354 4.857142 2.088893 3.288364 1.103754 2.169481 4.097238 2.596707 2.760187 4.454070 4.125476 4.815876 4.972338 5.719029 6.388655 1.804489 0.000000 3.227979 1.949517 1.031322 3.521131 2.187293 3.022566 2.585523 2.062937 3.939361 4.684788 5.045694 5.358478 2.532170 5.623311 4.017438 2.434429 3.004621 0.000000 2.924830 2.914303 2.950376 6.274868 4.291697 5.351347 1.111249 2.150062 5.719838 7.377206 6.952461 7.701241 2.137129 8.502914 3.094088 4.802822 4.390096 3.020111 0.000000 2.541196 3.317873 3.343195 6.274433 4.612549 5.245962 1.102529 2.146942 5.199267 7.139857 6.253930 7.155827 2.180225 8.381526 2.655309 5.415190 4.698301 3.580386 1.769173 0.000000 2.630225 5.458312 3.260282 3.420280 2.766321 2.175085 4.521985 3.169803 1.094458 3.889582 2.199621 3.444205 5.304911 5.403786 6.365624 3.789447 2.609521 4.101546 5.285504 4.643499 0.000000 5.059084 6.988704 5.327148 3.925296 4.739378 3.430591 6.563378 5.427182 2.181818 3.442852 1.095511 2.181802 6.971374 4.739432 7.788369 5.544530 4.872404 5.903063 7.494147 6.585389 2.549081 0.000000 6.735560 7.400560 6.119473 3.417221 5.392638 3.868619 7.780015 6.701816 3.437349 2.182204 2.186830 1.095463 7.780405 2.776430 8.643381 5.801747 5.897139 6.375134 8.705062 8.062764 4.368227 2.529465 0.000000 7.674950 6.838728 6.208913 3.226960 5.633297 4.405421 8.050225 7.184467 4.838721 2.177367 4.201520 2.865884 7.623421 1.105829 8.522591 5.597044 6.496309 6.042392 8.868292 8.618102 5.916589 4.973872 2.798311 0.000000 7.882656 7.748795 6.527668 3.180047 5.579307 4.367375 8.678849 7.565732 4.831067 2.176208 4.228471 2.911221 8.510857 1.106392 9.595919 5.419729 6.259001 6.553163 9.405882 9.281775 5.910071 5.016058 2.883562 1.780685 0.000000 7.284625 6.404185 5.522918 2.513405 4.784872 3.881825 7.667600 6.711548 4.772107 2.150993 4.594901 3.456482 7.325392 1.100918 8.446724 4.435223 5.668209 5.324704 8.311360 8.408799 5.829920 5.579117 3.833230 1.794678 1.791914 0.000000 5.783152 2.568039 5.048516 7.230533 6.446277 6.836383 3.522027 4.769502 7.172996 7.908204 7.882611 8.230616 2.164324 8.648751 1.100570 6.861400 7.086396 4.430963 3.943712 3.731607 7.131806 8.385214 8.962207 8.532402 9.731776 8.478302 0.000000 5.088085 3.216176 5.005169 7.764563 6.465308 7.070616 2.786744 4.297515 7.256522 8.570256 8.144735 8.766125 2.174145 9.536011 1.105796 7.013601 6.843430 4.674563 2.968376 2.652981 6.946616 8.546795 9.583085 9.562985 10.567788 9.418221 1.808287 0.000000 4.804871 3.086343 4.722873 6.912219 6.055772 6.282361 2.932273 4.082454 6.276880 7.490643 6.935432 7.519258 2.156655 8.459132 1.107625 6.731499 6.539318 4.439504 3.675053 2.670930 6.065089 7.251434 8.226731 8.361869 9.484705 8.499154 1.798468 1.775801 0.000000 0.9830534 0.2967419 0.2686273 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6334 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.57D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.314430477728 -686.254236612767 0.060193864961 -686.512673337367 -0.258436724599 -686.482301985506 0.030371351860 -686.611750226279 -0.129448240773 -686.640140974217 -0.028390747938 -686.641234677056 -0.001093702840 -686.641534749184 -0.000300072128 -686.641543998325 -0.000009249140 -686.641742625201 -0.000198626877 -686.641741668667 0.000000956534 -686.641743182645 -0.000001513978 -686.641743174944 0.000000007701 -686.641743219997 -0.000000045053 -686.641743226710 -0.000000006713 -686.641743226880 -0.000000000170 -686.641743226870 0.000000000009 -686.641743226874 -0.000000000004 -686.641743227 18 6.839693262705e+02 -3.496663169524e+03 1.178693410789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81712825e-01 -8.19055407e-02 -1.47844185e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010975041 0.037538313 0.059749492 0.067904723 -0.003739573 -0.035750986 0.005210962 0.010534648 0.003567744 0.000282401 -0.001396134 0.002333147 -0.004448822 -0.012025579 0.011134804 0.002899010 -0.003486775 0.004727896 -0.016953636 -0.003261053 0.010384199 0.018164717 -0.040931253 -0.047586985 -0.010477572 -0.002836034 -0.002260200 -0.001975964 -0.002757461 0.002663855 -0.002564722 0.005576182 -0.010006798 0.004843887 0.000981137 0.002203986 -0.058959722 -0.001176960 0.025863985 0.009960662 -0.001589022 0.009833939 -0.009506917 0.008443531 -0.016689320 -0.000106505 0.008109266 -0.001730800 -0.001183776 -0.005325287 -0.011860574 -0.005763245 0.000204591 0.001313608 0.003492479 0.001212917 -0.002447727 0.006282122 -0.000707067 -0.003812159 -0.001399911 -0.001212668 0.000563163 -0.000844272 0.001596965 -0.003080672 0.004911935 0.003640509 -0.002170573 0.004121301 0.000475475 -0.003584176 0.001910928 0.004932178 -0.000465680 -0.003656327 -0.000721059 -0.001561425 0.002855719 -0.000711246 -0.000138569 -0.003065730 -0.003659040 0.004253300 -0.000958685 0.002290498 0.004553527 0.067904723 0.015836795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.656405955728 -686.656415748854 -0.000009793126 -686.656415579210 0.000000169643 -686.656415810164 -0.000000230953 -686.656415827264 -0.000000017101 -686.656415830741 -0.000000003477 -686.656415830949 -0.000000000208 -686.656415830972 -0.000000000023 -686.656415830965 0.000000000007 -686.656415831 9 6.833545837483e+02 -3.473713269286e+03 1.167677329133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13251 0.85920 0.97026 0.86626 1.25230 1.03114 1.09472 0.44291 0.27728 0.36482 1.13254 0.85917 0.97460 0.87495 1.03719 1.02050 1.31113 0.26151 0.32189 0.44891 1.15919 0.83111 0.82868 0.70467 0.98206 1.05826 1.06524 0.14104 0.25944 0.31679 1.15977 0.83029 0.88968 0.74620 0.92011 1.14495 0.85804 -0.04193 0.32642 0.21892 1.17427 0.81418 0.72958 0.70551 0.85318 0.93740 0.86751 0.08435 0.21641 0.13461 1.17445 0.81402 0.77043 0.36529 0.85425 0.90745 0.78520 -0.01348 0.03686 0.15980 1.17422 0.81411 0.72604 0.69163 0.90423 0.92252 0.87890 0.19503 0.19513 0.10643 1.17455 0.81420 0.78976 0.24157 0.84781 0.82168 0.80942 0.08236 0.07024 0.10941 1.17438 0.81407 0.75416 0.54294 0.92380 0.90538 0.79076 0.16024 0.03881 0.19867 1.17447 0.81408 0.77145 0.36136 0.87101 0.89900 0.76935 -0.03610 0.06456 0.16222 1.17444 0.81413 0.75986 0.50657 0.89089 0.93694 0.76846 -0.00849 0.15330 0.18701 1.17438 0.81412 0.75292 0.52571 0.90513 0.90997 0.80318 0.12757 0.05350 0.23572 1.17473 0.81394 0.79918 0.33980 0.78860 0.72436 0.90675 0.04602 0.09496 0.03659 1.17419 0.81431 0.72550 0.72073 0.88555 0.92932 0.91963 0.16666 0.24038 0.20808 1.17420 0.81430 0.72842 0.71796 0.91388 0.93765 0.88704 0.19453 0.23884 0.15965 0.51049 0.24408 0.50767 0.24744 0.47328 0.16988 0.49794 0.23313 0.50538 0.23500 0.50936 0.20849 0.51533 0.24883 0.51459 0.24963 0.50745 0.26658 0.50699 0.26504 0.50711 0.24015 0.50503 0.23393 0.50423 0.25307 0.50062 0.25033 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.291397 -0.242398 -0.346483 -0.052458 -0.517000 0.145729 -0.608244 0.238993 -0.303203 0.148607 -0.183110 -0.302206 0.275056 -0.784361 -0.766466 0.245428 0.244891 0.356837 0.268935 0.259616 0.282142 0.235834 0.235781 0.225967 0.227977 0.252749 0.261038 0.242698 0.249049 0.00000 -4.06109704e-01 1.28748903e-01 -1.01134451e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0322 0.3272 -2.5706 2.7893 -71.9923 -88.6742 -87.4836 11.7180 8.0533 -5.0352 10.7244 -5.9575 -4.7669 11.7180 8.0533 -5.0352 10.6598 18.8144 -22.7771 23.3733 -26.2151 -58.9713 -1.9915 -10.8890 -0.5412 0.7581 -3320.8614 -1035.6384 -881.3901 -328.1930 -162.5524 -486.3834 -238.5369 -226.0267 -200.8901 -775.4473 -744.0704 -349.4912 -77.0480 -100.1976 -148.5881 0 -686.6564158 6.035E-9 1.15E-5 7.9733428,-4.4292367,-3.5441061,8.712042,5.9874125,-3.7435461 C01 [X(C11H14N2O2)] -0.4061097 0.1287489 -1.0113445 @ -0.000005028 0.000001154 -0.000014051 0.000021938 -0.000024427 -0.000007800 0.000006825 0.000007061 0.000008905 -0.000017692 -0.000009400 0.000002265 0.000013293 0.000013053 0.000014976 -0.000007940 -0.000003712 -0.000003118 -0.000019924 0.000004582 -0.000022612 0.000014879 0.000014261 0.000024625 0.000003632 -0.000001525 -0.000016224 0.000020902 0.000024277 0.000006800 -0.000023104 0.000007652 0.000009750 0.000005545 -0.000026790 -0.000018936 -0.000024402 0.000021945 0.000001894 -0.000009162 -0.000010895 -0.000002821 -0.000008443 -0.000035335 0.000002850 -0.000010748 0.000005688 0.000010883 -0.000005763 0.000005179 -0.000004683 0.000003566 0.000001061 -0.000001803 0.000006576 -0.000007289 0.000001133 0.000007988 -0.000001168 0.000003726 -0.000001959 0.000008479 -0.000007207 0.000006656 0.000000950 -0.000008649 -0.000000589 0.000004774 -0.000000839 0.000004885 0.000001989 0.000005979 0.000002589 -0.000001668 0.000007383 -0.000001834 0.000000061 0.000006779 0.000008289 -0.000005167 0.000002825 0.000003501 0.000004946 0.000001274 0.000005527 0.000000264 -0.000003303 192.1298999999999 AuxInfo=1/0/N:14,15,11,12,9,7,5,10,13,6,8,3,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:29O1O1NN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s1s3s7;s6;s4;s9;s10s11;s2s7;s10;s13;s5;s5;s3;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000296332 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,7,5,10,13,6,8,3,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:29O1O1NN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s1s3s7;s6;s4;s9;s10s11;s2s7;s10;s13;s5;s5;s3;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20970.inp" -scrdir="/scratch/" chk=000296332-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 000296332 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000160 0.000048 0.065185 0.014553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.518507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.0249491511 178 416 178 55 55 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 29 29 29 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 0 192.1298999999999 AuxInfo=1/0/N:14,15,11,12,9,7,5,10,13,6,8,3,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:29O1O1NN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s1s3s7;s6;s4;s9;s10s11;s2s7;s10;s13;s5;s5;s3;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.288556 0.000000 2.335220 2.770149 0.000000 4.836070 5.011542 3.361377 0.000000 2.864449 4.095800 1.476773 2.458212 0.000000 3.541966 4.667406 2.502095 1.369430 1.525623 0.000000 2.441701 2.450651 2.481845 5.607858 3.874763 4.676958 0.000000 1.272279 3.045112 1.372206 4.428258 2.487484 3.332928 1.547471 0.000000 3.387120 5.348857 3.267511 2.445691 2.562693 1.416558 4.916913 3.581481 0.000000 5.775159 5.931569 4.552314 1.370198 3.728900 2.358239 6.594622 5.471634 2.796293 0.000000 4.674625 6.252125 4.526678 2.829791 3.842810 2.429389 6.057712 4.855862 1.412463 2.444354 0.000000 5.735862 6.512921 5.056629 2.435603 4.298288 2.773645 6.815756 5.676579 2.435815 1.420309 1.411823 0.000000 3.751046 1.265592 2.976288 5.647704 4.427554 5.030885 1.530466 2.645831 5.433370 6.537352 6.387628 6.890778 0.000000 7.178602 6.703328 5.691647 2.461257 4.912803 3.726993 7.757569 6.743592 4.311269 1.515603 3.846555 2.561618 7.491663 0.000000 4.838990 2.429846 4.445192 6.907107 5.873452 6.322485 2.592127 3.927588 6.542797 7.639497 7.341711 7.858834 1.517846 8.547790 0.000000 3.845185 4.353141 2.103727 2.511488 1.102406 2.145336 4.544688 3.324703 3.428913 3.873496 4.562121 4.739138 4.920258 4.788988 6.413808 0.000000 2.513353 4.857142 2.088893 3.288365 1.103754 2.169481 4.097237 2.596706 2.760187 4.454069 4.125476 4.815876 4.972338 5.719028 6.388655 1.804489 0.000000 3.227979 1.949517 1.031322 3.521132 2.187294 3.022565 2.585523 2.062937 3.939362 4.684788 5.045694 5.358479 2.532171 5.623311 4.017438 2.434429 3.004621 0.000000 2.924831 2.914303 2.950376 6.274869 4.291698 5.351347 1.111250 2.150062 5.719839 7.377206 6.952461 7.701241 2.137130 8.502915 3.094088 4.802822 4.390096 3.020111 0.000000 2.541197 3.317873 3.343195 6.274434 4.612550 5.245962 1.102529 2.146942 5.199268 7.139857 6.253931 7.155828 2.180224 8.381526 2.655308 5.415191 4.698301 3.580386 1.769174 0.000000 2.630225 5.458312 3.260283 3.420280 2.766321 2.175085 4.521985 3.169803 1.094458 3.889582 2.199621 3.444205 5.304911 5.403786 6.365624 3.789447 2.609521 4.101546 5.285504 4.643500 0.000000 5.059083 6.988703 5.327147 3.925295 4.739378 3.430590 6.563377 5.427182 2.181817 3.442851 1.095511 2.181802 6.971374 4.739432 7.788369 5.544530 4.872404 5.903063 7.494147 6.585389 2.549080 0.000000 6.735559 7.400559 6.119472 3.417221 5.392638 3.868620 7.780014 6.701815 3.437349 2.182204 2.186830 1.095463 7.780405 2.776430 8.643381 5.801748 5.897139 6.375134 8.705062 8.062765 4.368226 2.529465 0.000000 7.674949 6.838728 6.208912 3.226960 5.633297 4.405421 8.050225 7.184467 4.838721 2.177368 4.201519 2.865884 7.623422 1.105829 8.522592 5.597044 6.496309 6.042392 8.868292 8.618103 5.916589 4.973873 2.798312 0.000000 7.882655 7.748795 6.527668 3.180047 5.579307 4.367375 8.678848 7.565732 4.831067 2.176208 4.228471 2.911221 8.510857 1.106392 9.595919 5.419729 6.259001 6.553163 9.405882 9.281775 5.910070 5.016058 2.883562 1.780684 0.000000 7.284625 6.404185 5.522918 2.513405 4.784872 3.881825 7.667600 6.711548 4.772107 2.150993 4.594900 3.456482 7.325393 1.100918 8.446725 4.435224 5.668209 5.324704 8.311360 8.408799 5.829920 5.579116 3.833230 1.794678 1.791914 0.000000 5.783153 2.568040 5.048517 7.230534 6.446278 6.836383 3.522028 4.769503 7.172997 7.908205 7.882611 8.230617 2.164324 8.648751 1.100571 6.861401 7.086396 4.430964 3.943712 3.731607 7.131807 8.385214 8.962207 8.532403 9.731776 8.478303 0.000000 5.088086 3.216176 5.005169 7.764563 6.465308 7.070616 2.786744 4.297516 7.256523 8.570257 8.144736 8.766126 2.174145 9.536011 1.105796 7.013601 6.843430 4.674564 2.968377 2.652981 6.946617 8.546795 9.583085 9.562986 10.567788 9.418221 1.808287 0.000000 4.804872 3.086344 4.722873 6.912219 6.055773 6.282361 2.932273 4.082455 6.276881 7.490643 6.935431 7.519258 2.156655 8.459132 1.107625 6.731499 6.539318 4.439504 3.675054 2.670930 6.065089 7.251433 8.226731 8.361869 9.484705 8.499155 1.798468 1.775802 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:14,15,11,12,9,7,5,10,13,6,8,3,4,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:29O1O1NN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4s5;;s1s3s7;s6;s4;s9;s10s11;s2s7;s10;s13;s5;s5;s3;s7;s7;s9;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9830535 0.2967419 0.2686273 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= 7021 NPrTT= 35868 LenC2= 6334 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.57D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.331587125255 -686.146282728194 0.185304397061 -686.460902218239 -0.314619490046 -686.472835140226 -0.011932921987 -686.613226793574 -0.140391653348 -686.653713721176 -0.040486927602 -686.655808851376 -0.002095130199 -686.656427765853 -0.000618914477 -686.656483582824 -0.000055816971 -686.656486690366 -0.000003107542 -686.656393567615 0.000093122751 -686.656394065601 -0.000000497986 -686.656393857461 0.000000208140 -686.656394233938 -0.000000376477 -686.656394260881 -0.000000026943 -686.656394263068 -0.000000002186 -686.656394263124 -0.000000000057 -686.656394263174 -0.000000000050 -686.656394263146 0.000000000028 -686.656394263 19 6.833547622296e+02 -3.473713673437e+03 1.167677567794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.12D+02 6.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 9.14D+01 2.33D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 1.69D-01 4.38D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 8.79D-05 1.13D-03. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 8.94D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.53D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 5.70D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.999 18.134 129.545 1.406 -11.770 115.971 241.385 54.347 260.585 7.686 -55.765 226.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.800S 2018-04-17T17:00:07.000+02:00 -18.78114 -18.73183 -14.01977 -13.99073 -10.01735 -10.00362 -9.94349 -9.93959 -9.93053 -9.92824 -9.91959 -9.91741 -9.91071 -9.90603 -9.88724 -0.97663 -0.94324 -0.86353 -0.83715 -0.72930 -0.72525 -0.71549 -0.67774 -0.64563 -0.62010 -0.55550 -0.54379 -0.52391 -0.51136 -0.46081 -0.44868 -0.43979 -0.43844 -0.43090 -0.40771 -0.40641 -0.39386 -0.37933 -0.37690 -0.36978 -0.36346 -0.35814 -0.34366 -0.33362 -0.33293 -0.32808 -0.32531 -0.32094 -0.30967 -0.25339 -0.23036 -0.22624 -0.21549 -0.20309 -0.19773 -0.08703 -0.05526 -0.04648 -0.02201 0.06894 0.07965 0.09808 0.09944 0.10505 0.10774 0.11330 0.12500 0.12752 0.13110 0.14080 0.14602 0.15077 0.15754 0.16853 0.17061 0.17922 0.18252 0.19205 0.19540 0.20461 0.21257 0.22540 0.22904 0.24319 0.24857 0.25633 0.26028 0.26589 0.27185 0.28455 0.29728 0.29966 0.31783 0.32335 0.33054 0.33844 0.34895 0.35341 0.35947 0.36200 0.37882 0.37980 0.39059 0.39610 0.39802 0.40013 0.40995 0.42600 0.42853 0.44614 0.46250 0.46472 0.47113 0.48612 0.50857 0.52686 0.55457 0.59034 0.60176 0.60754 0.61060 0.62314 0.64758 0.66461 0.67016 0.68814 0.71686 0.74526 0.75508 0.77194 0.79683 0.81382 0.83597 0.85384 0.86098 0.88106 0.90851 0.92561 0.92977 0.94184 0.95232 0.97675 0.98607 1.00060 1.03159 1.04638 1.06646 1.07470 1.09983 1.12120 1.14092 1.16482 1.19734 1.21335 1.25033 1.27880 1.28510 1.33127 1.39886 1.43253 1.50738 1.60707 1.70756 22.33805 22.36823 22.46609 22.49616 22.54040 22.59617 22.61788 22.62146 22.63820 22.65376 22.74241 31.49481 31.54565 41.49819 41.56989 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.291360 -0.242362 -0.346349 -0.052603 -0.517096 0.145840 -0.608174 0.238875 -0.303342 0.148856 -0.183094 -0.302346 0.274957 -0.784303 -0.766490 0.245448 0.244922 0.356831 0.268945 0.259620 0.282147 0.235851 0.235788 0.225943 0.227958 0.252734 0.261038 0.242713 0.249054 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 O O N N C C C C C C C C C C C -0.291360 -0.242362 0.010483 -0.052603 -0.026726 0.145840 -0.079609 0.238875 -0.021195 0.148856 0.052756 -0.066558 0.274957 -0.077669 -0.013686 0.00000 -5.34984813e-01 5.14419346e-01 8.08369624e-01 1.60998812e+02 1.81340405e+01 1.29545370e+02 1.40635443e+00 -1.17699878e+01 1.15971212e+02 -42.0618 -4.6693 -0.0009 -0.0006 -0.0003 3.6459 6.7871 17.2685 23.2182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.0232 17.1119 23.0981 46.6914 65.1397 85.0412 140.8675 147.9417 179.3127 196.0312 231.0433 271.9283 305.3255 344.9330 374.2232 413.4421 438.8380 459.4378 528.1958 539.8471 555.6947 564.6006 643.4008 689.2262 719.8470 764.9348 789.9389 808.0186 820.5595 847.3460 890.7020 912.2587 930.3709 952.7038 968.7821 984.4944 1000.6834 1022.9650 1024.8822 1047.7100 1069.0138 1090.9673 1164.5388 1173.1877 1183.0695 1228.4319 1242.7580 1253.5588 1273.8254 1310.0739 1322.4136 1354.7825 1372.6913 1388.6139 1401.9737 1418.3374 1440.8705 1441.4748 1447.7730 1452.5902 1465.1768 1470.3329 1519.7285 1572.8428 1582.6351 1605.4657 1630.0542 2976.9941 2982.0313 2982.6752 3027.9865 3060.4326 3064.4401 3082.1691 3098.3163 3115.8092 3127.0834 3130.6505 3149.6146 3165.5910 3390.9672 1.0218 4.0692 3.9005 5.0268 3.6702 4.3623 2.7097 1.4992 3.8472 3.4624 4.1673 4.7961 2.6294 3.0024 4.1729 2.9100 3.3811 2.2744 4.4089 4.7000 3.9641 3.6549 4.9077 3.9564 4.7191 1.7985 1.3760 2.2859 2.0407 1.9759 2.3434 2.9717 1.3701 3.9607 1.9289 2.1045 1.3427 1.9809 2.0685 1.5953 4.4835 1.5597 1.4550 1.1467 1.7480 1.8008 2.7122 1.5305 3.4650 1.8371 3.5100 1.3332 1.2488 1.2902 2.3089 1.0912 1.1411 1.0998 2.2395 1.0543 1.1339 1.0517 1.7844 6.3274 5.4412 6.9827 6.2540 1.0645 1.0405 1.0382 1.0588 1.0972 1.0954 1.0917 1.1049 1.0981 1.1003 1.0874 1.0940 1.0999 1.0809 0.0011 0.0007 0.0012 0.0065 0.0092 0.0186 0.0317 0.0193 0.0729 0.0784 0.1311 0.2090 0.1444 0.2105 0.3443 0.2931 0.3836 0.2829 0.7247 0.8070 0.7212 0.6864 1.1970 1.1073 1.4408 0.6200 0.5059 0.8793 0.8096 0.8358 1.0954 1.4571 0.6987 2.1181 1.0666 1.2018 0.7922 1.2213 1.2801 1.0317 3.0188 1.0937 1.1626 0.9299 1.4415 1.6011 2.4680 1.4170 3.3127 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