Gaussian 09 GINC-KIMIK2071 CBGUSER 000264243 EM64L-G09RevD.01 27-Feb-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 222.19889999999992 0 1 AuxInfo=1/0/N:10,7,8,9,16,14,15,12,13,6,11,5,4,2,3,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1/rA:35SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s6;s9;s1;s11;s11;s12;s13;s14s15;s6;s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19880.inp" -scrdir="/scratch/" chk=000264243.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264243 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 32 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 31.9720718 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 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 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 11 5 19 6 7 8 9 17 18 20 21 22 23 24 25 10 26 27 28 29 30 12 13 14 31 15 32 16 33 16 34 35 1.4534 1.4519 1.7137 1.7331 1.4992 1.0301 1.5518 1.5414 1.5403 1.5324 1.1142 1.1062 1.0964 1.0949 1.0951 1.0955 1.095 1.1003 1.528 1.1077 1.1081 1.0953 1.0955 1.0972 1.3975 1.3981 1.3989 1.0942 1.398 1.0963 1.3989 1.0887 1.3995 1.0887 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 9 9 17 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 10 10 26 9 9 9 28 28 29 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 11 4 11 11 5 19 19 6 7 8 7 8 8 9 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 120.0695 109.9832 108.3486 104.0909 109.3212 103.8117 121.9996 115.6173 111.9944 111.4577 107.1186 108.7183 111.093 108.9404 109.4611 114.6587 109.0558 108.8396 109.2968 109.562 104.9814 111.1597 110.9291 112.2693 107.6651 107.4905 107.1008 111.6453 111.0039 111.8848 107.2009 108.2197 106.6338 111.3514 110.2129 110.1936 109.5779 109.1508 106.2166 111.7915 111.1961 111.3869 107.5957 107.3401 107.3026 119.9676 119.826 120.2025 119.9248 120.3484 119.7242 119.9643 120.0799 119.9529 119.8648 119.9888 120.146 119.8407 120.0275 120.1313 120.2 119.9053 119.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 19 19 19 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 1 1 13 13 1 1 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 19 5 19 5 19 12 13 12 13 12 13 6 7 8 6 7 8 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 -13.2923 128.835 -143.1563 -1.029 102.4507 -115.422 -169.587 9.6939 -37.0803 142.2007 73.5212 -107.1978 67.8592 -170.4274 -52.2347 -75.4845 46.2289 164.4217 59.9292 -62.9776 -176.9835 -59.4507 177.6424 63.6365 179.892 56.9852 -57.0207 57.8827 177.6454 -62.5654 179.8249 -60.4125 59.3768 -59.8256 59.9371 179.7263 -50.0501 -169.599 71.4105 -171.6935 68.7576 -50.2329 66.6519 -52.897 -171.8875 177.4685 55.6437 -61.2609 -59.7545 178.4208 61.5161 54.7703 -67.0545 176.0409 -60.6139 179.106 59.4716 61.5786 -58.7015 -178.3359 177.5089 57.2288 -62.4056 179.8848 0.477 0.6065 -178.8012 -179.8615 -0.475 -0.5822 178.8043 -0.2279 -179.9814 179.1835 -0.57 0.179 179.9077 -179.2083 0.5205 -0.1739 -179.9594 179.5792 -0.2063 0.1984 179.9839 -179.5301 0.2555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 8795 LenP2D= 28139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.17D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00235 0.00265 0.00316 0.00398 0.00436 0.00626 0.01039 0.01493 0.01799 0.02099 0.02101 0.02104 0.02105 0.02107 0.02111 0.02118 0.02142 0.03297 0.03647 0.04648 0.04789 0.04857 0.05398 0.05442 0.05499 0.05569 0.05652 0.05659 0.05936 0.06500 0.08247 0.08951 0.09355 0.10485 0.11169 0.12063 0.12472 0.13042 0.13135 0.15193 0.15555 0.15891 0.15914 0.15985 0.15997 0.16000 0.16000 0.16003 0.16008 0.16014 0.16021 0.16041 0.16169 0.16307 0.16473 0.17719 0.18875 0.21980 0.22002 0.22022 0.23403 0.24110 0.25583 0.26546 0.27983 0.28177 0.29052 0.29546 0.29820 0.30562 0.32330 0.32822 0.32979 0.33068 0.33712 0.34018 0.34097 0.34117 0.34190 0.34216 0.34236 0.34241 0.34292 0.34326 0.34715 0.34913 0.34961 0.35842 0.40993 0.41609 0.41872 0.43329 0.45614 0.45802 0.46084 0.48485 0.52814 0.94087 RFO step: Lambda=-5.21004045D-08. 1 2 3 0.00221898 0.00000250 0.00000000 0.00000095 0.00000002 0.00000002 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 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 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 3.09305 3.08485 3.55140 3.57249 2.85465 1.96822 2.95529 2.93716 2.92158 2.92209 2.09198 2.09611 2.08421 2.08942 2.08798 2.08658 2.08711 2.08693 2.91969 2.09369 2.09786 2.09096 2.08863 2.08914 2.65303 2.65061 2.67187 2.06772 2.67343 2.06909 2.67559 2.06915 2.67311 2.06914 2.07007 2.11512 1.99521 1.85934 1.78512 1.89461 1.78674 2.08910 1.75923 1.94961 1.98540 1.79532 1.90084 1.94924 1.91674 1.91220 2.03150 1.88308 1.87377 1.90278 1.90037 1.86558 1.92424 1.90852 1.95757 1.90100 1.88785 1.88345 1.93102 1.91348 1.93822 1.89295 1.90546 1.88148 1.94800 1.92782 1.92275 1.90752 1.89084 1.86465 1.93791 1.94410 1.93271 1.88268 1.88040 1.88360 2.05925 2.05695 2.16598 2.05040 2.10819 2.12450 2.05169 2.09764 2.13367 2.09753 2.08811 2.09754 2.09659 2.08783 2.09875 2.10404 2.08950 2.08961 -0.21710 1.92671 -2.53554 -0.39173 1.78583 -2.35354 -2.94802 0.14725 -0.64381 2.45146 1.23515 -1.95277 1.10607 -3.06580 -1.03800 -0.94172 1.16960 -3.08579 1.00001 -1.14430 3.13378 -1.02280 3.11608 1.11097 3.13534 0.99103 -1.01408 1.09259 -3.10099 -1.01232 -3.05473 -0.96512 1.12355 -0.92706 1.16254 -3.03197 -0.86301 -2.95002 1.25587 -3.04776 1.14841 -0.92888 1.08839 -0.99862 -3.07591 -3.09406 1.06317 -0.99274 -0.96005 -3.08600 1.14127 1.06937 -1.05658 -3.11250 -1.04214 -3.14080 1.04607 1.09549 -1.00317 -3.09949 3.12113 1.02246 -1.07385 3.10959 -0.01814 0.01746 -3.11027 -3.10837 0.01326 -0.01618 3.10545 -0.00590 3.14029 3.12169 -0.01531 0.00332 3.13877 -3.11787 0.01759 -0.00593 -3.13868 3.13104 -0.00171 0.00727 3.14002 -3.12815 0.00460 0.00001 0.00003 -0.00003 -0.00008 -0.00006 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00038 -0.00043 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0.00112 0.00109 0.00015 0.00016 0.00017 -0.00002 -0.00001 0.00000 0.00004 0.00005 0.00005 0.00038 0.00047 0.00046 0.00065 0.00073 0.00072 0.00047 0.00056 0.00055 -0.00017 -0.00016 -0.00017 -0.00021 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 0.00003 0.00005 0.00000 0.00001 0.00004 -0.00002 0.00003 0.00006 0.00000 -0.00015 -0.00027 0.00006 -0.00006 0.00017 0.00028 -0.00004 0.00007 -0.00006 -0.00004 0.00006 0.00008 0.00003 0.00003 -0.00009 -0.00009 0.00005 0.00000 0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00002 -0.00011 -0.00003 -0.00016 0.00001 -0.00001 0.00003 0.00011 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 0.00003 -0.00009 -0.00005 0.00011 -0.00003 0.00009 0.00004 -0.00010 0.00005 0.00006 -0.00002 0.00002 0.00000 -0.00012 0.00003 0.00003 0.00006 0.00003 -0.00001 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-0.00227 -0.00250 -0.00222 -0.00245 0.00148 0.00151 0.00164 0.00109 0.00112 0.00125 0.00130 0.00127 0.00123 0.00133 0.00129 0.00125 0.00123 0.00120 0.00116 0.00050 0.00051 0.00053 0.00023 0.00024 0.00025 0.00029 0.00030 0.00032 0.00023 0.00036 0.00031 0.00057 0.00069 0.00064 0.00041 0.00054 0.00048 -0.00014 -0.00011 -0.00006 -0.00018 -0.00015 -0.00011 -0.00014 -0.00011 -0.00006 -0.00022 -0.00019 -0.00024 -0.00028 -0.00026 -0.00031 -0.00028 -0.00025 -0.00030 -0.00025 -0.00036 -0.00001 -0.00012 0.00030 0.00045 0.00005 0.00021 -0.00004 -0.00002 0.00007 0.00009 -0.00004 -0.00001 -0.00019 -0.00017 0.00005 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00001 3.09312 3.08488 3.55090 3.57203 2.85465 1.96816 2.95525 2.93713 2.92163 2.92204 2.09200 2.09610 2.08420 2.08944 2.08796 2.08657 2.08709 2.08692 2.91974 2.09367 2.09786 2.09096 2.08862 2.08913 2.65312 2.65062 2.67181 2.06772 2.67342 2.06911 2.67561 2.06915 2.67309 2.06914 2.07006 2.11491 1.99525 1.85948 1.78517 1.89461 1.78674 2.08908 1.75950 1.94965 1.98508 1.79540 1.90098 1.94937 1.91671 1.91222 2.03133 1.88306 1.87388 1.90290 1.90034 1.86557 1.92417 1.90857 1.95762 1.90102 1.88784 1.88341 1.93111 1.91336 1.93829 1.89286 1.90543 1.88156 1.94801 1.92776 1.92276 1.90753 1.89088 1.86464 1.93786 1.94411 1.93272 1.88268 1.88040 1.88363 2.05925 2.05708 2.16584 2.05048 2.10812 2.12449 2.05177 2.09758 2.13366 2.09754 2.08809 2.09755 2.09660 2.08780 2.09877 2.10401 2.08952 2.08963 -0.21923 1.92484 -2.53747 -0.39340 1.78389 -2.35523 -2.95012 0.14492 -0.64608 2.44895 1.23292 -1.95522 1.10754 -3.06429 -1.03637 -0.94064 1.17071 -3.08455 1.00131 -1.14303 3.13501 -1.02147 3.11737 1.11222 3.13657 0.99223 -1.01292 1.09309 -3.10048 -1.01179 -3.05451 -0.96489 1.12380 -0.92677 1.16285 -3.03165 -0.86278 -2.94966 1.25618 -3.04720 1.14911 -0.92824 1.08880 -0.99808 -3.07542 -3.09420 1.06306 -0.99281 -0.96022 -3.08615 1.14116 1.06923 -1.05669 -3.11256 -1.04236 -3.14100 1.04582 1.09521 -1.00343 -3.09980 3.12085 1.02221 -1.07415 3.10934 -0.01850 0.01745 -3.11039 -3.10807 0.01371 -0.01612 3.10566 -0.00594 3.14027 3.12175 -0.01522 0.00328 3.13876 -3.11806 0.01742 -0.00588 -3.13866 3.13107 -0.00172 0.00726 3.14004 -3.12819 0.00459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.009195 0.002219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.679683e-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 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 11 5 19 6 7 8 9 17 18 20 21 22 23 24 25 10 26 27 28 29 30 12 13 14 31 15 32 16 33 16 34 35 1.6368 1.6324 1.8793 1.8905 1.5106 1.0415 1.5639 1.5543 1.546 1.5463 1.107 1.1092 1.1029 1.1057 1.1049 1.1042 1.1045 1.1044 1.545 1.1079 1.1101 1.1065 1.1053 1.1055 1.4039 1.4026 1.4139 1.0942 1.4147 1.0949 1.4159 1.0949 1.4146 1.0949 1.0954 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 9 9 17 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 10 10 26 9 9 9 28 28 29 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 11 4 11 11 5 19 19 6 7 8 7 8 8 9 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 121.1873 114.3169 106.5325 102.2799 108.5532 102.3725 119.6969 100.7967 111.7045 113.7553 102.8644 108.9102 111.6833 109.8211 109.561 116.3964 107.8925 107.359 109.0213 108.8833 106.8898 110.2507 109.3501 112.1604 108.9192 108.1658 107.9139 110.6395 109.6344 111.0518 108.458 109.1748 107.8011 111.6119 110.456 110.1654 109.293 108.337 106.8368 111.034 111.3888 110.736 107.8698 107.7391 107.9224 117.9862 117.8545 124.1014 117.4794 120.7906 121.7252 117.5533 120.1861 122.2502 120.1799 119.6397 120.1799 120.1255 119.6239 120.2497 120.5528 119.7193 119.726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 19 19 19 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 1 1 13 13 1 1 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 19 5 19 5 19 12 13 12 13 12 13 6 7 8 6 7 8 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 26 27 10 26 27 10 26 27 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -12.4389 110.3924 -145.2759 -22.4446 102.3206 -134.8481 -168.9089 8.4371 -36.8876 140.4583 70.7686 -111.8854 63.3729 -175.6574 -59.4731 -53.9568 67.0129 -176.8029 57.2963 -65.5635 179.5523 -58.602 178.5382 63.654 179.6416 56.7818 -58.1024 62.6007 -177.6735 -58.0015 -175.0233 -55.2975 64.3745 -53.1169 66.6088 -173.7192 -49.4469 -169.0236 71.9562 -174.624 65.7993 -53.2209 62.3603 -57.2164 -176.2366 -177.2766 60.9153 -56.88 -55.0067 -176.8148 65.3899 61.2703 -60.5378 -178.3331 -59.7102 -179.9548 59.9351 62.767 -57.4776 -177.5877 178.8275 58.5828 -61.5272 178.1665 -1.0391 1.0005 -178.2051 -178.0962 0.7599 -0.9268 177.9293 -0.3383 179.9252 178.8594 -0.8771 0.19 179.8385 -178.6409 1.0077 -0.3398 -179.8333 179.3953 -0.0982 0.4165 179.91 -179.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:10,7,8,9,16,14,15,12,13,6,11,5,4,2,3,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1/rA:35SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s6;s9;s1;s11;s11;s12;s13;s14s15;s6;s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453371 0.000000 1.451945 2.516957 0.000000 1.713683 2.598328 2.501279 0.000000 2.811974 3.021735 3.828089 1.499206 0.000000 3.386193 3.105378 4.192332 2.521468 1.551798 0.000000 4.085266 4.533532 4.901361 2.446181 1.541363 2.550582 0.000000 3.172191 3.024109 4.518747 2.470280 1.540301 2.516401 2.516010 0.000000 4.013904 4.002308 4.324339 3.073167 2.596289 1.532434 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9.746652 9.314273 10.119900 3.095761 2.606511 4.972521 5.870644 4.561052 4.658245 6.256583 5.157417 5.308741 2.549441 3.099005 0.000000 5.800960 5.575088 5.879620 5.227446 4.832720 3.524670 5.240689 6.063832 2.203239 1.105256 7.627144 8.415642 8.317851 9.786934 9.704907 10.361143 3.775595 3.810451 4.696765 6.299021 5.326173 4.790244 6.975853 6.257526 6.155153 2.520091 2.513338 1.787862 0.000000 4.850628 4.205973 5.211998 4.709551 4.277537 2.815381 5.173199 5.203990 2.195185 1.105524 6.639353 7.641723 7.112265 8.960919 8.518961 9.343633 2.551551 3.173538 4.458884 6.192828 5.308312 5.058284 6.192747 5.457900 5.007311 3.102338 2.522909 1.786593 1.787678 0.000000 2.943090 4.460591 2.834107 3.331706 4.709973 5.839840 5.272325 4.970665 6.292765 7.596479 2.177382 1.094192 3.461188 2.196223 3.939506 3.455096 5.808076 6.767538 3.585221 4.890723 6.326100 5.413831 4.454680 6.030007 5.052750 6.657768 5.616885 8.361704 8.110359 7.541112 0.000000 2.927699 2.520846 4.298946 4.075836 4.394349 4.986233 5.731449 3.579082 6.179534 7.004150 2.170405 3.457675 1.094917 3.938538 2.203048 3.458036 4.342280 5.544361 4.934634 5.722744 6.313216 6.446752 3.508701 4.400612 2.740884 6.949730 6.018788 7.427835 7.921827 6.560498 4.343975 0.000000 5.009186 6.216620 5.194895 5.455993 6.570074 7.865908 7.036308 6.327908 8.576243 9.897303 3.406521 2.174683 3.939258 1.094946 3.449194 2.182267 7.784132 8.647318 5.939473 6.378335 7.977116 7.389769 5.500101 7.271453 6.361526 8.914934 8.022122 10.563150 10.508920 9.804327 2.530897 5.033408 0.000000 5.006778 5.014951 6.126332 5.947292 6.354178 7.261248 7.393736 5.309234 8.501384 9.457771 3.406543 3.940625 2.175250 3.449860 1.094940 2.181827 6.766937 7.733354 6.847687 7.043397 7.973388 8.184978 4.769933 5.993086 4.741099 9.143340 8.316949 9.847332 10.372281 9.078604 5.034352 2.540405 4.353258 0.000000 5.758885 6.412986 6.449508 6.461464 7.217173 8.424069 7.922175 6.453167 9.467432 10.655046 3.869008 3.442649 3.441977 2.177714 2.176606 1.095432 8.149377 9.030345 7.219464 7.305936 8.672417 8.558344 5.621259 7.245677 6.229712 9.942087 9.106103 11.171114 11.446181 10.421768 4.360853 4.365761 2.509377 2.509330 0.000000 0.8975361 0.2630010 0.2469106 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= 199 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 8719 LenP2D= 27661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1070.07977559742 -1070.10582156216 -0.026045964732 -1070.53777047546 -0.431948913304 -1070.59108641628 -0.053315940818 -1070.72893573321 -0.137849316936 -1070.73205188625 -0.003116153031 -1070.73290144275 -0.000849556508 -1070.73330237834 -0.000400935588 -1070.73330966104 -0.000007282700 -1070.73348662062 -0.000176959579 -1070.73348644314 0.000000177482 -1070.73348715305 -0.000000709909 -1070.73348734749 -0.000000194447 -1070.73348735592 -0.000000008426 -1070.73348735664 -0.000000000718 -1070.73348735679 -0.000000000151 -1070.73348735679 0.000000000005 -1070.73348735684 -0.000000000050 -1070.73348736 18 1.067968896076e+03 -5.172648486684e+03 1.703645244914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99797957e-01 1.44406698e+00 1.06266937e+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 30 31 32 33 34 35 16 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 0.014689947 0.071434015 0.085326750 -0.057638256 0.050472789 -0.158817832 0.010116345 -0.176556416 0.040470266 -0.031164820 0.024588233 0.034775555 0.003734888 0.006647576 -0.006285026 -0.000184169 -0.001019627 -0.007888482 0.005012771 -0.001775969 0.002182098 0.001996630 0.004862761 -0.004150712 0.000112159 -0.001252749 0.003636874 -0.002383819 -0.004264499 -0.000665421 0.052213885 0.025836663 0.005612592 -0.003804086 -0.011285023 0.010808267 -0.009585685 0.005438476 -0.012940013 0.002341389 -0.003492409 0.005432546 0.003246446 0.004237164 -0.003762502 0.010432848 0.005877840 0.000583333 0.000093735 0.000508942 0.005238624 -0.001779521 0.002588273 0.002649789 0.007663006 -0.005559915 -0.006103085 0.005286852 0.001351473 0.001535381 -0.004274445 0.004372697 -0.003325077 -0.002440821 -0.005334881 0.003478540 0.004843807 0.000500781 0.004630293 -0.005716046 0.004153635 0.001304412 -0.000463535 -0.001670761 -0.001085841 -0.001862878 -0.000254234 -0.000408940 0.000764716 -0.000307522 -0.000848916 -0.003747889 0.006171140 -0.000232688 -0.004057116 -0.004954126 0.002428803 0.002627610 -0.001349681 -0.004932237 -0.001318774 -0.001050684 -0.000152594 -0.000656117 -0.001425142 0.000750161 0.001913393 -0.001586761 0.003185588 0.000846858 0.002699140 -0.002877257 0.003140689 0.001398801 0.000446751 0.176556416 0.028361826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.80477035798 -1070.80480277067 -0.000032412686 -1070.80479882978 0.000003940891 -1070.80480310757 -0.000004277797 -1070.80480321178 -0.000000104204 -1070.80480322387 -0.000000012092 -1070.80480322691 -0.000000003045 -1070.80480322708 -0.000000000164 -1070.80480322709 -0.000000000012 -1070.80480322707 0.000000000024 -1070.80480323 10 1.066278727029e+03 -5.076769971085e+03 1.657099928327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296295 -18.762832 -18.759888 -14.030812 -9.961615 -9.958105 -9.937747 -9.936455 -9.933244 -9.933133 -9.932652 -9.896217 -9.894304 -9.890016 -9.888138 -9.880194 -7.887226 -5.907062 -5.905548 -5.904307 -0.969674 -0.875402 -0.834296 -0.807655 -0.727454 -0.712080 -0.704085 -0.689837 -0.635718 -0.624256 -0.609780 -0.574705 -0.553921 -0.534812 -0.511100 -0.490789 -0.454838 -0.440427 -0.434913 -0.427061 -0.416234 -0.411126 -0.404453 -0.400872 -0.386840 -0.374958 -0.357565 -0.349243 -0.346153 -0.344758 -0.338990 -0.336255 -0.331068 -0.322313 -0.315444 -0.293886 -0.284228 -0.283011 -0.258734 -0.255242 -0.252073 -0.244975 -0.237407 -0.234992 -0.214734 -0.087278 -0.077168 -0.062932 -0.016230 -0.003972 0.009972 0.057799 0.077457 0.088434 0.094750 0.095989 0.098952 0.112230 0.115917 0.123418 0.129594 0.134377 0.140441 0.142810 0.143869 0.149188 0.163093 0.169361 0.177557 0.179793 0.188026 0.191164 0.197352 0.202038 0.206628 0.210176 0.226283 0.235005 0.241678 0.247771 0.251947 0.253808 0.268423 0.278629 0.286016 0.289105 0.305522 0.308859 0.317157 0.319667 0.332034 0.334106 0.340900 0.350192 0.353698 0.361936 0.367207 0.377281 0.380552 0.387471 0.392287 0.401180 0.408265 0.421993 0.427166 0.436666 0.453927 0.463153 0.485292 0.492064 0.503529 0.517093 0.529448 0.536651 0.572944 0.576023 0.587668 0.593362 0.610752 0.627034 0.635924 0.641473 0.660231 0.687568 0.698419 0.728473 0.750695 0.766202 0.801661 0.811060 0.830698 0.858353 0.879992 0.894044 0.896380 0.915833 0.939151 0.958457 0.967324 0.978345 0.986613 0.999609 1.017370 1.040146 1.050019 1.053106 1.083076 1.088699 1.097658 1.110750 1.126909 1.150608 1.164810 1.190957 1.199234 1.207504 1.225848 1.255441 1.281248 1.306727 1.313173 1.363389 1.406091 1.453594 1.471907 1.581711 5.077953 5.104120 5.161135 7.406863 22.260954 22.479941 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0.10802 0.29531 -0.49767 -0.42007 0.18206 0.19452 0.29311 -0.19223 -0.46331 -0.68471 -0.30274 0.04515 0.05582 0.49923 0.06821 -1.02063 -0.02348 -0.13262 0.07721 -0.24771 -0.39728 0.56963 -0.29620 -1.57904 -1.82893 0.42452 0.04605 1.42492 0.48092 -0.07873 -1.39109 -2.47503 -0.30641 0.78132 0.50225 0.08944 -0.80237 -0.44037 1.18368 1.92249 0.02431 -0.06478 -0.02897 -0.01274 -0.13564 -0.08084 -0.00828 -0.14273 -0.00661 -0.00661 0.01600 -0.00126 -0.00118 -0.00445 -0.00415 -0.00795 -0.04248 0.00719 0.00145 0.00696 -0.02504 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 0.74106 1.22732 0.97842 1.00444 1.14485 0.60390 1.79786 1.79663 1.79560 0.20970 0.20858 0.20899 0.70349 0.70025 0.68468 0.53319 0.36586 0.36883 1.13285 0.85892 0.97744 1.01775 1.20131 1.19475 0.86769 0.48442 0.49373 0.31349 1.13287 0.85890 0.97919 1.01504 1.23833 0.85113 1.17014 0.51350 0.30041 0.48365 1.15984 0.83038 0.86092 0.90886 1.03941 0.95149 0.90898 0.35245 0.19892 0.34209 1.17450 0.81398 0.73797 0.48695 0.82780 0.79948 0.88293 0.00754 -0.02827 0.00583 1.17430 0.81418 0.72162 0.64186 0.87100 0.88938 0.89797 0.08391 0.12591 0.15596 1.17426 0.81425 0.72598 0.70867 0.92252 0.91361 0.86762 0.21872 0.22719 0.14720 1.17423 0.81425 0.72258 0.71644 0.91006 0.88187 0.92374 0.19654 0.17132 0.21481 1.17429 0.81427 0.72270 0.61416 0.87838 0.88706 0.88914 0.10742 0.12750 0.15562 1.17426 0.81436 0.72442 0.69241 0.89032 0.91507 0.89484 0.18290 0.21561 0.18940 1.17447 0.81390 0.75470 0.55788 0.78965 0.85371 0.92191 -0.00728 0.12332 0.00106 1.17439 0.81407 0.75748 0.53858 0.88830 0.83847 0.88402 0.02574 0.19867 0.12656 1.17439 0.81406 0.75637 0.54230 0.90608 0.80791 0.89976 0.05781 0.11884 0.17886 1.17443 0.81416 0.75821 0.52252 0.89080 0.81759 0.89247 0.06293 0.12808 0.14591 1.17442 0.81415 0.75747 0.52686 0.88358 0.82795 0.89005 0.01821 0.20989 0.11323 1.17444 0.81417 0.75947 0.52739 0.91442 0.81468 0.86706 0.15649 0.15446 0.03544 0.50800 0.24164 0.51256 0.30309 0.49098 0.19868 0.50914 0.25312 0.50815 0.27628 0.51150 0.27112 0.50860 0.26097 0.50976 0.27603 0.50879 0.25126 0.51594 0.27593 0.51421 0.29632 0.51079 0.28279 0.51121 0.27177 0.50990 0.26522 0.50819 0.21341 0.50597 0.20386 0.51401 0.24519 0.51409 0.24460 0.51452 0.24823 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 S 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 0.926343 -0.542364 -0.543160 -0.553340 0.291297 -0.376085 -0.720018 -0.725856 -0.370543 -0.693572 0.016684 -0.246272 -0.256385 -0.207094 -0.215810 -0.218012 0.250362 0.184355 0.310344 0.237744 0.215563 0.217381 0.230432 0.214210 0.239953 0.208124 0.189469 0.206428 0.217026 0.224875 0.278397 0.290165 0.240797 0.241307 0.237255 0.00000 4.45974872e-01 1.67131547e+00 9.34313697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1336 4.2481 2.3748 4.9971 -85.1833 -114.1007 -106.3069 3.1674 -2.0693 -5.9493 16.6803 -12.2371 -4.4432 3.1674 -2.0693 -5.9493 91.2085 76.4679 -0.1786 5.2003 33.9454 13.3559 25.0870 17.5661 -3.5935 -9.9270 -4450.0795 -1106.0611 -769.4465 -51.6104 106.2991 -147.5234 -54.8754 52.5725 -83.5889 -934.8524 -885.5913 -284.6936 -64.4791 2.9408 -46.1137 0 -1070.8048032 3.923E-9 2.157E-5 12.4013987,-9.0979649,-3.3034337,2.3548731,-1.5384462,-4.4231708 C01 [X(C12H19N1O2S1)] 0.4459749 1.6713155 0.9343137 @ 0.000064771 0.000089039 0.000028826 -0.000024408 0.000015266 -0.000006772 0.000017048 -0.000030852 0.000004715 -0.000053584 -0.000013136 -0.000032071 0.000038136 -0.000057913 0.000031069 -0.000000050 0.000005081 -0.000012789 -0.000003417 0.000005605 0.000024143 0.000008761 0.000017531 -0.000016732 0.000018402 0.000006055 0.000012636 -0.000017907 0.000003440 -0.000022996 -0.000093828 -0.000041079 -0.000041624 0.000040523 0.000010713 0.000015815 0.000025290 -0.000008545 0.000027422 -0.000024573 -0.000020850 0.000001787 0.000008493 -0.000008193 0.000017885 -0.000000908 0.000000393 -0.000005334 0.000005154 0.000006727 -0.000006556 0.000002779 -0.000003523 -0.000006643 -0.000000702 0.000014089 -0.000020274 -0.000006594 -0.000012273 -0.000004910 0.000000209 -0.000007845 0.000008724 -0.000003250 0.000004382 -0.000006334 -0.000003184 0.000001151 -0.000000748 0.000009203 -0.000008273 0.000017283 0.000005400 0.000005817 0.000013178 0.000002286 0.000005966 -0.000008316 -0.000004292 0.000008932 -0.000007239 0.000004501 0.000005790 -0.000001773 0.000005056 0.000015625 -0.000014873 -0.000003855 0.000016513 -0.000002696 -0.000009195 -0.000009847 -0.000006855 0.000001893 0.000009449 0.000003220 -0.000004362 -0.000012648 0.000000508 0.000000207 -0.000002402 0.000009272 -0.000004003 -0.000010184 0.000009051 222.19889999999992 AuxInfo=1/0/N:10,7,8,9,16,14,15,12,13,6,11,5,4,2,3,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1/rA:35SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s6;s9;s1;s11;s11;s12;s13;s14s15;s6;s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000264243 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:10,7,8,9,16,14,15,12,13,6,11,5,4,2,3,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1/rA:35SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s6;s9;s1;s11;s11;s12;s13;s14s15;s6;s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20746.inp" -scrdir="/scratch/" chk=000264243-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264243 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 32 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 31.9720718 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 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 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| 0.000280 0.000087 0.088864 0.029166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.715563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.5865409708 206 472 206 65 65 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 35 35 35 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 0 222.19889999999992 AuxInfo=1/0/N:10,7,8,9,16,14,15,12,13,6,11,5,4,2,3,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1/rA:35SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s6;s9;s1;s11;s11;s12;s13;s14s15;s6;s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636773 0.000000 1.632430 2.847999 0.000000 1.879318 2.957054 2.738915 0.000000 2.937118 3.320422 4.069000 1.510614 0.000000 3.471914 3.283305 4.444885 2.575062 1.563870 0.000000 4.203022 4.841775 5.065566 2.396503 1.554276 2.580236 0.000000 3.322358 3.372058 4.805003 2.487158 1.546034 2.544717 2.532798 0.000000 4.079567 4.109969 4.514443 3.152690 2.643279 1.546304 3.147064 3.970714 0.000000 5.118988 4.746826 5.473596 4.560948 3.993120 2.556964 4.581473 5.095429 1.545032 0.000000 1.890481 2.830894 2.864024 2.937389 3.919623 4.887826 4.983711 3.679737 5.754890 6.886116 0.000000 2.834756 4.111873 3.206222 3.481600 4.677785 5.828573 5.414792 4.602295 6.523553 7.780715 1.403925 0.000000 2.831817 3.036450 4.035932 3.911321 4.502458 5.361453 5.677051 3.795735 6.466289 7.462015 1.402643 2.479216 0.000000 4.148535 5.228448 4.569263 4.752694 5.799579 7.035221 6.443803 5.455194 7.845411 9.111815 2.408730 1.413894 2.844337 0.000000 4.147655 4.441173 5.180976 5.074774 5.662076 6.658289 6.665638 4.802321 7.799674 8.844862 2.409284 2.845723 1.414719 2.458008 0.000000 4.663521 5.358386 5.394765 5.416173 6.217074 7.389088 6.999023 5.536095 8.402005 9.579851 2.773577 2.452859 2.451767 1.415863 1.414551 0.000000 3.090773 2.439549 4.160262 2.851149 2.176002 1.107027 3.518472 2.728127 2.175404 2.750596 4.559332 5.675921 4.875889 6.870277 6.232882 7.103233 0.000000 4.461765 4.100335 5.536267 3.496661 2.170517 1.109214 2.818866 2.731436 2.175229 2.799628 5.707493 6.682521 6.008867 7.800666 7.238643 8.040115 1.780271 0.000000 2.313000 3.448011 2.537449 1.041540 2.128493 2.781146 2.667035 3.412735 2.800929 4.221645 3.642682 4.002320 4.756104 5.347513 5.929362 6.171157 3.158741 3.782510 0.000000 4.421119 5.263702 5.290907 2.645867 2.195199 3.535247 1.102919 2.721019 4.183932 5.652626 4.795655 5.013018 5.493954 5.880755 6.294173 6.460545 4.348295 3.790510 3.058380 0.000000 5.079873 5.463617 6.043928 3.379519 2.185661 2.777796 1.105673 2.819391 3.407313 4.628995 5.858960 6.388789 6.383496 7.353997 7.351307 7.784482 3.779945 2.564254 3.669697 1.797145 0.000000 4.470328 5.252451 4.992441 2.634930 2.220847 2.892987 1.104911 3.510912 2.878459 4.342112 5.463146 5.761633 6.342140 6.886202 7.376360 7.610563 3.889233 3.274230 2.456095 1.788048 1.787423 0.000000 3.494202 3.880911 4.929738 2.658864 2.193825 3.512558 2.799764 1.104172 4.815333 6.062188 3.319251 4.017678 3.442030 4.688391 4.212029 4.767956 3.723256 3.769061 3.654436 2.532206 3.233155 3.788117 0.000000 4.385664 4.247151 5.851053 3.440263 2.181179 2.825200 2.742040 1.104450 4.275313 5.256344 4.747719 5.654113 4.720575 6.419153 5.623636 6.401502 3.140720 2.554733 4.265369 2.996058 2.575704 3.792390 1.791988 0.000000 3.014512 2.616461 4.613453 2.847482 2.199189 2.743501 3.505217 1.104354 4.219440 5.134908 3.371753 4.541833 3.219522 5.380980 4.335393 5.291631 2.462345 3.008164 3.775538 3.767238 3.804451 4.380818 1.799949 1.784704 0.000000 4.811537 5.058718 5.183254 3.522228 2.921751 2.194552 2.834786 4.324444 1.107933 2.178482 6.359460 6.977112 7.141967 8.268688 8.408574 8.903491 3.099400 2.522483 3.086547 3.883414 2.966522 2.313693 5.069621 4.496842 4.811579 0.000000 3.539106 3.832979 3.629816 2.820894 2.887871 2.192490 3.481613 4.298917 1.110142 2.167664 5.311534 5.965747 6.190561 7.344798 7.528243 8.024564 2.552671 3.099807 2.199021 4.373341 4.031074 3.062510 5.000468 4.840030 4.479031 1.781135 0.000000 5.854339 5.349941 6.405028 5.173494 4.309302 2.818557 4.773986 5.229964 2.199691 1.106490 7.515021 8.469162 7.961660 9.746652 9.314273 10.119900 3.095761 2.606511 4.972522 5.870644 4.561053 4.658245 6.256584 5.157417 5.308742 2.549440 3.099004 0.000000 5.800960 5.575088 5.879619 5.227447 4.832720 3.524670 5.240689 6.063832 2.203239 1.105256 7.627144 8.415642 8.317852 9.786934 9.704906 10.361143 3.775595 3.810451 4.696765 6.299021 5.326173 4.790244 6.975853 6.257526 6.155152 2.520091 2.513338 1.787861 0.000000 4.850627 4.205972 5.211997 4.709551 4.277537 2.815381 5.173199 5.203990 2.195185 1.105525 6.639353 7.641722 7.112265 8.960918 8.518960 9.343633 2.551550 3.173538 4.458885 6.192828 5.308312 5.058284 6.192747 5.457900 5.007310 3.102338 2.522909 1.786593 1.787678 0.000000 2.943091 4.460591 2.834108 3.331706 4.709972 5.839840 5.272325 4.970665 6.292765 7.596479 2.177382 1.094192 3.461189 2.196222 3.939506 3.455096 5.808077 6.767539 3.585220 4.890722 6.326099 5.413831 4.454680 6.030007 5.052750 6.657769 5.616885 8.361704 8.110360 7.541112 0.000000 2.927699 2.520846 4.298947 4.075835 4.394348 4.986233 5.731449 3.579082 6.179534 7.004150 2.170405 3.457675 1.094917 3.938538 2.203048 3.458036 4.342280 5.544361 4.934634 5.722743 6.313215 6.446751 3.508700 4.400612 2.740884 6.949730 6.018787 7.427836 7.921828 6.560498 4.343975 0.000000 5.009187 6.216620 5.194895 5.455994 6.570074 7.865908 7.036308 6.327909 8.576244 9.897303 3.406521 2.174684 3.939259 1.094946 3.449195 2.182267 7.784133 8.647318 5.939473 6.378335 7.977116 7.389769 5.500101 7.271453 6.361526 8.914935 8.022122 10.563150 10.508920 9.804328 2.530897 5.033408 0.000000 5.006778 5.014951 6.126332 5.947291 6.354178 7.261248 7.393735 5.309234 8.501384 9.457771 3.406543 3.940625 2.175249 3.449861 1.094940 2.181828 6.766937 7.733354 6.847687 7.043397 7.973388 8.184977 4.769933 5.993086 4.741098 9.143340 8.316948 9.847332 10.372281 9.078604 5.034352 2.540405 4.353258 0.000000 5.758886 6.412987 6.449509 6.461464 7.217173 8.424070 7.922175 6.453168 9.467432 10.655047 3.869009 3.442649 3.441977 2.177714 2.176607 1.095432 8.149378 9.030346 7.219464 7.305935 8.672417 8.558344 5.621260 7.245677 6.229713 9.942088 9.106103 11.171115 11.446182 10.421768 4.360853 4.365762 2.509376 2.509331 0.000000 C12H19NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:10,7,8,9,16,14,15,12,13,6,11,5,4,2,3,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1/rA:35SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s6;s9;s1;s11;s11;s12;s13;s14s15;s6;s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8975361 0.2630010 0.2469106 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= 9591 NPrTT= 47363 LenC2= 8719 LenP2D= 27661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1070.11035317807 -1069.71884420267 0.391508975406 -1070.03311737619 -0.314273173524 -1069.80212240706 0.230994969137 -1070.79111597867 -0.988993571618 -1070.78855450201 0.002561476666 -1070.79014778382 -0.001593281816 -1070.80420542919 -0.014057645362 -1070.80439624223 -0.000190813040 -1070.80447316703 -0.000076924807 -1070.80447957917 -0.000006412138 -1070.80481645702 -0.000336877849 -1070.80481686507 -0.000000408048 -1070.80481680808 0.000000056991 -1070.80481703186 -0.000000223782 -1070.80481718140 -0.000000149542 -1070.80481718529 -0.000000003894 -1070.80481718582 -0.000000000528 -1070.80481718587 -0.000000000052 -1070.80481718588 -0.000000000005 -1070.80481719 20 1.066278617282e+03 -5.076769935786e+03 1.657099960347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748254. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 3.33D+02 7.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 2.03D+02 2.95D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 5.57D-01 1.31D-01. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 1.63D-04 1.09D-03. 60 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 2.15D-08 1.68D-05. 6 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 1.83D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 6.89D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.584 -10.287 135.719 -0.972 5.866 152.781 324.460 -21.506 266.352 5.247 17.994 369.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2217.300S 2018-02-27T05:58:45.000+01:00 -88.29630 -18.76286 -18.75989 -14.03083 -9.96162 -9.95811 -9.93774 -9.93644 -9.93323 -9.93312 -9.93264 -9.89622 -9.89430 -9.89002 -9.88815 -9.88019 -7.88723 -5.90707 -5.90555 -5.90431 -0.96968 -0.87541 -0.83430 -0.80765 -0.72745 -0.71208 -0.70408 -0.68983 -0.63572 -0.62426 -0.60978 -0.57470 -0.55392 -0.53481 -0.51110 -0.49079 -0.45484 -0.44043 -0.43491 -0.42706 -0.41623 -0.41112 -0.40445 -0.40087 -0.38684 -0.37496 -0.35756 -0.34924 -0.34615 -0.34476 -0.33898 -0.33626 -0.33107 -0.32231 -0.31544 -0.29388 -0.28423 -0.28301 -0.25873 -0.25524 -0.25207 -0.24499 -0.23741 -0.23500 -0.21475 -0.08728 -0.07716 -0.06293 -0.01624 -0.00399 0.00997 0.05779 0.07746 0.08844 0.09475 0.09598 0.09895 0.11222 0.11591 0.12342 0.12960 0.13438 0.14044 0.14282 0.14387 0.14920 0.16309 0.16935 0.17756 0.17979 0.18803 0.19116 0.19735 0.20205 0.20661 0.21018 0.22629 0.23500 0.24168 0.24778 0.25201 0.25384 0.26842 0.27867 0.28604 0.28911 0.30552 0.30885 0.31714 0.31966 0.33208 0.33410 0.34090 0.35020 0.35371 0.36192 0.36725 0.37729 0.38055 0.38748 0.39227 0.40121 0.40828 0.42199 0.42716 0.43668 0.45391 0.46313 0.48531 0.49204 0.50352 0.51710 0.52943 0.53664 0.57296 0.57602 0.58767 0.59336 0.61075 0.62700 0.63595 0.64147 0.66022 0.68755 0.69842 0.72846 0.75070 0.76619 0.80165 0.81106 0.83065 0.85834 0.88000 0.89405 0.89638 0.91583 0.93914 0.95845 0.96734 0.97834 0.98665 0.99960 1.01739 1.04016 1.05003 1.05312 1.08307 1.08870 1.09770 1.11076 1.12692 1.15061 1.16480 1.19096 1.19923 1.20750 1.22585 1.25543 1.28125 1.30673 1.31318 1.36338 1.40609 1.45361 1.47192 1.58168 5.07796 5.10409 5.16113 7.40686 22.26096 22.47994 22.50854 22.53135 22.57952 22.61103 22.64011 22.64323 22.65313 22.65667 22.67740 22.74848 31.46625 41.43616 41.44989 191.64971 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 S 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 0.926111 -0.542283 -0.543080 -0.553241 0.290945 -0.376123 -0.719866 -0.725688 -0.370476 -0.693542 0.016560 -0.246123 -0.256410 -0.207052 -0.215749 -0.218085 0.250388 0.184384 0.310353 0.237720 0.215559 0.217367 0.230425 0.214214 0.239937 0.208098 0.189472 0.206406 0.217022 0.224847 0.278384 0.290163 0.240793 0.241282 0.237289 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 S O O N C C C C C C C C C C C C 0.926111 -0.542283 -0.543080 -0.242888 0.290945 0.058649 -0.049220 -0.041111 0.027094 -0.045268 0.016560 0.032261 0.033753 0.033741 0.025533 0.019204 0.00000 -5.48549817e-01 1.87379234e+00 -2.31530108e-01 2.13584212e+02 -1.02872409e+01 1.35719007e+02 -9.71694573e-01 5.86611189e+00 1.52781480e+02 -15.5950 -0.0023 -0.0017 0.0019 4.7667 10.9789 20.4410 34.0054 39.7689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2517 33.8916 39.7442 63.0303 72.5901 130.7476 135.8001 161.9995 178.3710 204.2475 212.1631 219.5048 222.0141 242.2794 248.4376 255.3451 312.7892 335.6738 342.1884 356.1517 393.3370 401.8141 422.5249 462.3921 492.2599 513.2176 520.9230 603.0660 656.2425 689.8117 739.8580 759.2329 761.4451 794.6517 812.8856 847.8844 857.2700 868.8816 910.7035 925.6617 932.9112 937.2992 956.6657 978.6665 982.1496 1000.4309 1004.6272 1009.0080 1049.3247 1051.3387 1068.2206 1077.3473 1100.0439 1172.9193 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