Gaussian 09 GINC-KIMIK2074 CBGUSER 000291812 EM64L-G09RevD.01 10-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 282.2077999999998 0 1 AuxInfo=1/0/N:18,20,12,19,16,17,8,15,9,10,11,13,14,7,6,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SOOO1O1O1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s7s9;s8;s2s4s9;s3s5s10;s6s7;s2;s3;s16;s15;s17;s12;s12;s12;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29958.inp" -scrdir="/scratch/" chk=000291812.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 000291812 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 12 12 12 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 13 16 14 17 13 14 15 11 15 24 9 10 12 11 13 14 21 22 23 19 18 25 26 20 27 28 29 30 31 32 33 34 35 36 37 1.7422 1.7466 1.3995 1.4605 1.3863 1.4601 1.2098 1.2119 1.2208 1.3869 1.4264 1.0336 1.4519 1.3758 1.4746 1.3913 1.4513 1.443 1.1058 1.1033 1.1048 1.4889 1.5145 1.1062 1.1039 1.5152 1.1052 1.1046 1.0964 1.1014 1.0962 1.1012 1.1055 1.101 1.1007 1.0976 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 11 11 15 9 9 10 8 8 11 1 1 8 1 1 7 8 8 8 21 21 22 2 2 4 3 3 5 6 6 7 2 2 2 18 18 25 3 3 3 20 20 27 16 16 16 29 29 30 15 15 15 32 32 33 17 17 17 35 35 36 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 16 17 15 24 24 10 12 12 11 13 13 8 14 14 7 9 9 21 22 23 22 23 23 4 9 9 5 10 10 7 19 19 18 25 26 25 26 26 20 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 90.5237 117.5931 117.9797 118.3525 118.3772 123.2695 112.0334 122.9243 125.0386 111.5054 122.1655 126.3249 113.217 117.5318 129.2507 118.2138 112.7184 129.0675 112.3893 111.2375 112.24 106.883 108.2349 105.4718 119.4612 110.2885 130.25 121.7806 107.4806 130.7379 117.3591 126.7585 115.8824 109.5673 108.5545 101.3241 112.4802 113.478 110.7661 109.8804 100.8894 108.558 113.259 112.59 110.9542 111.5036 110.9382 111.9319 107.2597 107.9719 107.0001 112.5423 110.2938 112.6014 106.742 107.5529 106.7683 110.9825 111.4339 111.5852 107.0607 107.6005 107.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 16 16 13 13 13 17 17 14 14 14 15 15 24 24 11 11 24 24 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 13 13 8 8 11 11 1 1 8 8 6 6 6 7 7 7 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 11 11 13 13 16 16 16 14 14 17 17 17 11 11 11 11 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 8 14 7 9 4 9 18 25 26 5 10 20 27 28 1 9 1 9 6 19 6 19 11 13 11 13 1 14 1 14 21 22 23 21 22 23 1 7 1 7 2 4 2 4 3 5 3 5 32 33 34 32 33 34 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 0.1478 -179.6164 179.9574 0.1532 2.7881 -177.4238 81.4159 -41.7698 -158.426 -1.9259 178.3772 -77.4437 162.7429 46.08 0.0781 179.8455 179.7557 -0.4768 -0.1383 179.8523 -179.7992 0.1915 0.5094 -178.7842 -178.8174 1.8891 -0.3982 179.3319 178.9116 -1.3583 -166.3663 73.8269 -44.0851 14.396 -105.4108 136.6771 -0.3987 179.8234 178.859 -0.9188 -175.0096 4.7487 5.8062 -174.4355 -2.2159 178.124 178.0638 -1.5962 118.89 -0.1897 -119.3413 -61.0996 179.8207 60.6691 172.2879 -68.227 51.2141 -66.8772 52.6079 172.0491 59.8557 179.3408 -61.2181 68.718 -50.4996 -171.2816 -179.3144 61.4681 -59.314 -52.4136 -171.6312 67.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10756 LenP2D= 33237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.65D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00361 0.00571 0.00680 0.00893 0.00915 0.01155 0.01347 0.01517 0.01529 0.01568 0.01657 0.01695 0.01721 0.01860 0.01872 0.01886 0.01990 0.03381 0.03815 0.05069 0.05095 0.05541 0.05599 0.05655 0.05662 0.05791 0.05847 0.05931 0.06367 0.07247 0.07388 0.07578 0.07623 0.11607 0.11695 0.13768 0.13806 0.15134 0.15956 0.15989 0.16000 0.16000 0.16000 0.16002 0.16007 0.16025 0.16043 0.16100 0.16337 0.16423 0.21032 0.22025 0.22281 0.23695 0.24682 0.24923 0.24999 0.25000 0.25000 0.25005 0.25019 0.25155 0.25314 0.25851 0.27498 0.29851 0.30749 0.30840 0.31193 0.33004 0.33056 0.33096 0.33128 0.33183 0.33222 0.33256 0.33282 0.33301 0.33505 0.33563 0.33584 0.33610 0.33965 0.34096 0.34115 0.34236 0.35165 0.36839 0.36941 0.37938 0.38606 0.38953 0.41739 0.42402 0.44161 0.44838 0.45524 0.48511 0.53108 0.62543 0.85648 0.88806 0.96685 0.99890 RFO step: Lambda=-7.44400813D-07. 1 2 3 0.00200534 0.00000285 0.00000000 0.00000232 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.45832 3.38554 2.70967 2.82697 2.65813 2.81944 2.37019 2.38176 2.38795 2.62103 2.65228 1.95892 2.75451 2.63765 2.85280 2.68105 2.77960 2.76906 2.07631 2.08678 2.08716 2.87490 2.89232 2.08442 2.08360 2.89443 2.08207 2.08666 2.08974 2.08326 2.08613 2.08913 2.07708 2.08901 2.08401 2.08542 2.09011 1.55064 2.02595 2.03474 2.20558 1.96686 2.11074 1.95630 2.16242 2.16446 1.97086 2.13194 2.18039 1.97519 2.05982 2.24817 2.12683 1.97178 2.18457 1.92986 1.92811 1.92827 1.91657 1.91553 1.84371 2.10031 1.96303 2.21983 2.13998 1.92125 2.22192 2.12326 2.16610 1.99382 1.93663 1.88418 1.81193 1.94432 1.96040 1.92071 1.93236 1.80826 1.89379 1.95610 1.94314 1.92492 1.91254 1.93189 1.94197 1.88674 1.88761 1.90172 1.93734 1.90027 1.93851 1.90083 1.88469 1.90157 1.93281 1.93442 1.91467 1.90233 1.88878 1.88972 0.00064 -3.14066 3.14113 -0.00098 0.02357 -3.12485 1.50653 -0.62865 -2.66710 -0.03238 3.11825 -1.50840 2.67465 0.62896 0.00039 -3.14062 3.14087 -0.00014 0.00014 3.13860 -3.14025 -0.00180 -0.00059 3.14054 -3.14080 0.00033 -0.00016 3.14110 3.14004 -0.00188 3.13155 1.00622 -1.02752 -0.00850 -2.13383 2.11562 0.00110 -3.14103 -3.14002 0.00103 -3.13636 -0.00216 0.00471 3.13891 -0.01772 3.13345 3.12421 -0.00780 2.08049 -0.01175 -2.10562 -1.05787 3.13308 1.03920 3.07339 -1.13052 0.98675 -1.10996 0.96932 3.08659 1.05396 3.13324 -1.03267 1.14168 -0.97190 -3.05779 -3.13199 1.03762 -1.04828 -0.96665 -3.08023 1.11706 0.00006 -0.00005 -0.00005 -0.00002 -0.00005 -0.00004 0.00000 0.00006 0.00011 0.00003 0.00000 -0.00006 0.00013 0.00013 0.00003 0.00003 0.00015 0.00011 -0.00003 -0.00001 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00022 0.00005 0.00017 -0.00001 0.00000 0.00002 -0.00008 0.00005 0.00003 0.00000 -0.00008 0.00008 -0.00017 0.00012 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00005 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00005 -0.00008 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00003 0.00010 -0.00009 0.00009 -0.00010 0.00002 0.00004 0.00004 -0.00006 -0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00013 -0.00009 0.00003 -0.00009 -0.00006 -0.00007 -0.00002 0.00003 0.00009 0.00016 -0.00002 -0.00001 0.00014 -0.00001 -0.00004 0.00004 0.00011 0.00007 0.00001 0.00010 -0.00009 -0.00011 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00000 0.00002 0.00002 0.00007 0.00001 0.00001 -0.00004 0.00013 0.00016 -0.00019 -0.00003 0.00022 -0.00001 0.00009 -0.00008 -0.00008 -0.00002 0.00010 0.00002 0.00003 -0.00005 -0.00007 0.00011 -0.00004 0.00001 -0.00006 0.00022 -0.00051 0.00034 0.00000 0.00009 -0.00011 0.00002 0.00011 -0.00002 -0.00007 -0.00009 0.00002 0.00007 -0.00021 0.00007 0.00009 0.00000 0.00004 0.00001 -0.00026 0.00011 0.00003 0.00008 -0.00002 0.00006 0.00016 -0.00005 0.00002 -0.00010 0.00011 -0.00014 0.00007 0.00004 0.00012 -0.00006 -0.00006 -0.00011 -0.00012 0.00010 0.00022 -0.00017 -0.00013 0.00010 0.00020 0.00033 -0.00034 -0.00035 -0.00037 -0.00017 0.00132 0.00141 0.00132 0.00182 -0.00082 -0.00203 -0.00206 -0.00219 0.00051 0.00051 0.00052 0.00052 -0.00157 0.00061 -0.00158 0.00060 -0.00026 -0.00064 -0.00023 -0.00061 -0.00001 -0.00015 -0.00004 -0.00018 0.00552 0.00620 0.00610 0.00555 0.00623 0.00613 0.00042 0.00041 0.00081 0.00081 -0.00215 -0.00193 -0.00258 -0.00235 0.00143 -0.00137 0.00157 -0.00123 0.00159 0.00160 0.00164 -0.00065 -0.00064 -0.00060 0.00056 0.00051 0.00031 0.00051 0.00046 0.00026 0.00056 0.00051 0.00031 -0.00104 -0.00081 -0.00113 -0.00102 -0.00078 -0.00111 -0.00089 -0.00066 -0.00098 0.00020 -0.00004 -0.00015 0.00007 -0.00011 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00012 0.00005 0.00015 0.00008 -0.00011 0.00011 0.00013 -0.00007 -0.00007 0.00008 -0.00007 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00007 -0.00021 -0.00003 -0.00036 -0.00008 0.00044 0.00004 -0.00021 0.00017 -0.00009 0.00013 -0.00004 -0.00006 -0.00027 0.00033 -0.00016 0.00019 -0.00002 0.00005 0.00011 -0.00004 0.00028 -0.00033 -0.00008 -0.00011 0.00005 0.00006 -0.00020 -0.00001 0.00021 -0.00008 0.00003 0.00005 0.00012 -0.00007 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00010 0.00000 -0.00001 -0.00003 -0.00001 -0.00006 0.00003 -0.00007 0.00013 -0.00007 -0.00001 -0.00001 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0.00013 -0.00054 -0.00011 0.00066 0.00003 -0.00012 0.00009 -0.00017 0.00011 0.00006 -0.00004 -0.00025 0.00028 -0.00023 0.00030 -0.00007 0.00006 0.00005 0.00018 -0.00023 0.00001 -0.00009 -0.00002 -0.00005 0.00008 -0.00009 -0.00003 0.00014 -0.00017 0.00006 0.00012 -0.00010 0.00001 0.00009 0.00000 0.00002 -0.00002 -0.00021 0.00008 -0.00002 0.00011 -0.00001 0.00005 0.00026 -0.00005 0.00002 -0.00012 0.00010 -0.00021 0.00010 -0.00003 0.00025 -0.00014 -0.00007 -0.00013 -0.00008 0.00011 0.00025 -0.00021 -0.00013 0.00007 0.00039 0.00028 -0.00033 -0.00054 -0.00068 0.00007 0.00037 0.00043 0.00040 0.00194 -0.00100 -0.00093 -0.00100 -0.00109 0.00061 0.00085 0.00092 0.00116 -0.00137 0.00094 -0.00170 0.00061 -0.00027 -0.00068 -0.00016 -0.00057 -0.00015 -0.00003 -0.00025 -0.00013 0.00430 0.00451 0.00447 0.00441 0.00463 0.00459 0.00057 0.00035 0.00100 0.00078 -0.00155 -0.00073 -0.00201 -0.00119 0.00152 -0.00158 0.00139 -0.00171 0.00090 0.00102 0.00104 -0.00147 -0.00135 -0.00133 0.00037 0.00035 0.00007 0.00032 0.00029 0.00001 0.00031 0.00029 0.00000 -0.00093 -0.00068 -0.00099 -0.00090 -0.00064 -0.00096 -0.00076 -0.00051 -0.00082 3.45865 3.38541 2.70956 2.82695 2.65796 2.81936 2.37016 2.38181 2.38807 2.62118 2.65227 1.95879 2.75470 2.63779 2.85284 2.68098 2.77982 2.76925 2.07625 2.08681 2.08715 2.87472 2.89230 2.08444 2.08361 2.89441 2.08206 2.08667 2.08975 2.08331 2.08616 2.08915 2.07711 2.08904 2.08409 2.08545 2.09011 1.55052 2.02586 2.03488 2.20503 1.96675 2.11140 1.95633 2.16230 2.16456 1.97069 2.13205 2.18045 1.97516 2.05958 2.24845 2.12660 1.97208 2.18451 1.92991 1.92817 1.92846 1.91634 1.91554 1.84363 2.10028 1.96297 2.21991 2.13990 1.92122 2.22205 2.12310 2.16616 1.99393 1.93653 1.88418 1.81202 1.94432 1.96042 1.92069 1.93215 1.80834 1.89378 1.95621 1.94313 1.92496 1.91280 1.93184 1.94198 1.88662 1.88771 1.90151 1.93744 1.90024 1.93876 1.90069 1.88462 1.90144 1.93272 1.93453 1.91492 1.90212 1.88865 1.88979 0.00104 -3.14037 3.14080 -0.00152 0.02288 -3.12477 1.50690 -0.62822 -2.66670 -0.03045 3.11725 -1.50933 2.67365 0.62788 0.00101 -3.13976 -3.14140 0.00102 -0.00123 3.13953 3.14124 -0.00119 -0.00086 3.13986 -3.14096 -0.00024 -0.00031 3.14108 3.13979 -0.00201 3.13584 1.01073 -1.02305 -0.00409 -2.12920 2.12021 0.00167 -3.14068 -3.13902 0.00181 -3.13791 -0.00289 0.00270 3.13772 -0.01620 3.13187 3.12561 -0.00952 2.08139 -0.01072 -2.10458 -1.05935 3.13173 1.03787 3.07376 -1.13017 0.98682 -1.10965 0.96961 3.08660 1.05427 3.13353 -1.03267 1.14075 -0.97257 -3.05878 -3.13289 1.03697 -1.04924 -0.96741 -3.08073 1.11624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000046 0.008061 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167535e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 12 12 12 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 13 16 14 17 13 14 15 11 15 24 9 10 12 11 13 14 21 22 23 19 18 25 26 20 27 28 29 30 31 32 33 34 35 36 37 1.8301 1.7916 1.4339 1.496 1.4066 1.492 1.2543 1.2604 1.2636 1.387 1.4035 1.0366 1.4576 1.3958 1.5096 1.4188 1.4709 1.4653 1.0987 1.1043 1.1045 1.5213 1.5305 1.103 1.1026 1.5317 1.1018 1.1042 1.1058 1.1024 1.1039 1.1055 1.0991 1.1055 1.1028 1.1036 1.106 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 10 13 14 11 11 15 9 9 10 8 8 11 1 1 8 1 1 7 8 8 8 21 21 22 2 2 4 3 3 5 6 6 7 2 2 2 18 18 25 3 3 3 20 20 27 16 16 16 29 29 30 15 15 15 32 32 33 17 17 17 35 35 36 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 16 17 15 24 24 10 12 12 11 13 13 8 14 14 7 9 9 21 22 23 22 23 23 4 9 9 5 10 10 7 19 19 18 25 26 25 26 26 20 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 88.8452 116.0781 116.5821 126.3702 112.693 120.9367 112.0877 123.8976 124.0147 112.922 122.1509 124.9271 113.1703 118.0193 128.8104 121.8585 112.9748 125.1667 110.5726 110.4726 110.482 109.8116 109.7515 105.637 120.3388 112.4731 127.1868 122.6119 110.0794 127.3064 121.6541 124.1083 114.2373 110.9606 107.9555 103.8157 111.4011 112.3229 110.0487 110.7159 103.6057 108.5064 112.0765 111.3336 110.2896 109.5805 110.6892 111.2664 108.1024 108.1518 108.9606 111.0012 108.8774 111.0684 108.9095 107.9849 108.952 110.7416 110.8342 109.7027 108.9957 108.2189 108.2732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 10 10 16 16 13 13 13 17 17 14 14 14 15 15 24 24 11 11 24 24 10 10 12 12 9 9 12 12 9 9 9 10 10 10 8 8 13 13 8 8 11 11 1 1 8 8 6 6 6 7 7 7 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 11 11 13 13 16 16 16 14 14 17 17 17 11 11 11 11 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 8 14 7 9 4 9 18 25 26 5 10 20 27 28 1 9 1 9 6 19 6 19 11 13 11 13 1 14 1 14 21 22 23 21 22 23 1 7 1 7 2 4 2 4 3 5 3 5 32 33 34 32 33 34 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 0.0369 -179.9465 179.9737 -0.056 1.3504 -179.0405 86.318 -36.019 -152.8139 -1.8555 178.6625 -86.4251 153.2464 36.0369 0.0225 -179.9441 -180.0413 -0.0078 0.0082 179.8283 180.0768 -0.1031 -0.034 179.9396 -179.9545 0.0191 -0.0092 179.972 179.9112 -0.1076 179.4243 57.6519 -58.8727 -0.4869 -122.2593 121.2161 0.0628 -179.968 -179.9099 0.0592 -179.7003 -0.1238 0.2701 179.8466 -1.0153 179.5333 179.0043 -0.4471 119.2035 -0.6729 -120.6432 -60.6115 179.5121 59.5418 176.092 -64.774 56.5369 -63.5961 55.5379 176.8488 60.3876 179.5216 -59.1676 65.4133 -55.6856 -175.1987 -179.4498 59.4512 -60.0619 -55.385 -176.484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:18,20,12,19,16,17,8,15,9,10,11,13,14,7,6,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SOOO1O1O1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s7s9;s8;s2s4s9;s3s5s10;s6s7;s2;s3;s16;s15;s17;s12;s12;s12;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.500622 0.000000 2.674637 6.813595 0.000000 5.026104 2.255552 6.638050 0.000000 3.911826 6.814402 2.271600 5.890716 0.000000 2.318481 4.916509 4.560035 6.290365 6.186967 0.000000 2.695238 2.676770 5.364977 4.333464 6.240045 2.264006 0.000000 2.611121 3.713416 3.626590 3.022665 3.107984 4.655951 3.704086 0.000000 2.619772 2.339497 4.558721 2.416290 4.500024 4.032550 2.508289 1.451914 0.000000 1.742216 4.668953 2.281687 4.360762 2.415243 4.047119 3.825487 1.375799 2.345127 0.000000 1.746557 2.770074 4.259544 3.676289 4.889179 2.649610 1.386901 2.350514 1.391324 2.478185 0.000000 4.043549 4.401759 4.463282 2.900476 3.126777 6.130274 5.039690 1.474587 2.570959 2.529177 3.748072 0.000000 4.035830 1.399494 5.971354 1.209763 5.631584 5.109845 3.126489 2.541204 1.451261 3.712087 2.536554 3.026286 0.000000 2.727977 6.090937 1.386333 5.547163 1.211860 4.981235 5.178740 2.547044 3.754539 1.443028 3.877987 3.136834 5.055185 0.000000 2.903901 4.060094 5.452880 5.747987 6.791024 1.220849 1.426410 4.723276 3.755676 4.463772 2.416009 6.154978 4.540727 5.625799 0.000000 5.958939 1.460533 8.236590 2.682459 8.073867 6.242255 3.978288 4.972255 3.701512 6.046367 4.225962 5.387562 2.446480 7.442118 5.272159 0.000000 4.100265 8.260242 1.460109 7.958576 2.722255 5.785061 6.795422 4.938983 5.981077 3.657777 5.717708 5.547724 7.369730 2.439913 6.775894 9.673528 0.000000 6.559502 2.430758 8.784587 3.185321 8.560184 6.824532 4.635511 5.542666 4.355522 6.614493 4.884237 5.878718 3.144824 7.971538 5.863048 1.514519 10.195123 0.000000 4.391303 4.662142 6.902720 6.661395 8.278713 2.425451 2.470942 6.095126 4.977154 5.938160 3.746200 7.482537 5.478740 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1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74118 1.22711 0.98085 1.00341 1.11725 0.85523 1.79080 1.79777 1.80497 0.21140 0.21001 0.20942 0.60965 0.70349 0.78734 0.28828 0.42675 0.77576 1.13230 0.85940 0.93752 0.89534 0.98552 1.19798 1.26881 0.17143 0.41360 0.48834 1.13233 0.85934 0.94473 0.88923 1.03381 1.15209 1.26015 0.22797 0.31558 0.47438 1.13242 0.85923 0.96988 0.84596 1.29788 1.08098 1.03955 0.41940 0.21341 0.36371 1.13243 0.85924 0.97037 0.83839 1.23986 1.13363 1.04420 0.36189 0.27175 0.37283 1.13247 0.85917 0.97416 0.85256 1.08463 1.29714 1.02777 0.17268 0.43255 0.37828 1.15916 0.83106 0.82723 0.74702 1.00399 0.97709 1.13527 0.16983 0.09772 0.44088 1.17438 0.81375 0.75988 0.33191 0.90091 0.93144 0.75353 -0.05234 -0.21841 0.14645 1.17415 0.81386 0.73645 0.44377 0.90654 0.88362 0.88773 -0.01639 -0.15767 0.22496 1.17414 0.81375 0.72630 0.75398 0.92548 0.88248 0.88179 0.11096 -0.03465 0.31595 1.17427 0.81385 0.73918 0.66177 0.86394 0.91925 0.82731 0.02388 0.01776 0.25840 1.17411 0.81430 0.72015 0.73222 0.96752 0.86961 0.92833 0.23075 0.15005 0.22818 1.17450 0.81368 0.80107 0.19160 0.87433 0.85671 0.76684 0.05487 0.09149 0.15153 1.17447 0.81373 0.80010 0.15424 0.92386 0.81955 0.76522 0.05114 0.08022 0.13467 1.17451 0.81408 0.79794 0.21478 0.89491 0.86037 0.74572 0.01225 0.03809 0.14765 1.17442 0.81419 0.75157 0.58934 0.70069 0.95634 0.92929 0.06358 0.17802 0.10076 1.17442 0.81420 0.75258 0.58713 0.67216 0.98328 0.93250 0.05032 0.17959 0.10519 1.17420 0.81438 0.72822 0.66663 0.93125 0.93658 0.86658 0.22369 0.22249 0.11413 1.17413 0.81431 0.72382 0.71977 0.91026 0.91829 0.93452 0.20273 0.20612 0.20392 1.17420 0.81438 0.72807 0.66868 0.92376 0.94254 0.86844 0.21260 0.23633 0.12013 0.50397 0.22424 0.50640 0.25443 0.50393 0.24197 0.46893 0.15542 0.50930 0.25123 0.51706 0.27305 0.51512 0.26522 0.51171 0.26456 0.51071 0.26470 0.50826 0.23182 0.51182 0.26892 0.50488 0.24508 0.50204 0.23060 0.50508 0.24605 0.50889 0.23391 0.51053 0.25927 0.51174 0.26858 -5.2145 3.3856 -0.3295 6.2259 -97.0985 -128.9811 -123.2277 -6.1594 2.1694 0.9390 19.3373 -12.5453 -6.7920 -6.1594 2.1694 0.9390 -41.3292 -6.5052 23.0502 -47.4234 40.6861 0.5225 -5.9857 -15.8880 -2.0415 10.9609 -5696.0499 -2602.8426 -453.7997 132.6761 -27.0621 -236.9927 262.5916 2.4783 261.4302 -1529.6247 -1143.9439 -498.7829 73.2930 43.1901 -31.2340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:18,20,12,19,16,17,8,15,9,10,11,13,14,7,6,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SOOO1O1O1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s7s9;s8;s2s4s9;s3s5s10;s6s7;s2;s3;s16;s15;s17;s12;s12;s12;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614864 0.000000 2.823463 7.006274 0.000000 5.117753 2.333680 6.721065 0.000000 4.049140 6.892315 2.340529 5.834508 0.000000 2.802835 4.949297 5.301224 6.504932 6.846040 0.000000 2.785054 2.621085 5.586534 4.314725 6.344835 2.329850 0.000000 2.703231 3.789356 3.710962 3.013834 3.105184 5.083621 3.726967 0.000000 2.684538 2.414962 4.664480 2.442714 4.512387 4.307614 2.490645 1.457623 0.000000 1.830062 4.768718 2.353937 4.378987 2.444253 4.585123 3.902615 1.395785 2.367054 0.000000 1.791552 2.835917 4.410428 3.731681 4.969532 2.889456 1.386987 2.397582 1.418750 2.535080 0.000000 4.167818 4.502661 4.525596 2.885726 3.065851 6.587835 5.084148 1.509635 2.618802 2.566065 3.832374 0.000000 4.112907 1.433898 6.092517 1.254251 5.643596 5.265617 3.060587 2.563221 1.470903 3.753843 2.562417 3.082313 0.000000 2.831215 6.209162 1.406620 5.565256 1.260373 5.611138 5.295058 2.580526 3.795386 1.465321 3.959498 3.160565 5.112770 0.000000 3.189030 3.896588 5.954702 5.716971 7.146692 1.263650 1.403528 4.880877 3.803103 4.738342 2.490459 6.321186 4.463159 5.982398 0.000000 6.109130 1.495969 8.440365 2.737693 8.129486 6.280666 3.991956 5.042147 3.787812 6.153212 4.331728 5.456031 2.485943 7.559908 5.133765 0.000000 4.291814 8.467358 1.491981 8.022424 2.767254 6.613452 7.068153 5.018039 6.096091 3.740130 5.901900 5.573021 7.492402 2.466333 7.366938 9.882950 0.000000 6.790242 2.493720 9.053213 3.324313 8.669477 6.947568 4.742394 5.669167 4.510145 6.786667 5.070982 5.976972 3.257982 8.151121 5.816837 1.530548 10.466428 0.000000 4.706309 4.288288 7.474953 6.445580 8.623072 2.463189 2.457119 6.175794 4.934169 6.193433 3.794177 7.539496 5.237174 7.480856 1.521331 5.187386 8.880033 5.800579 0.000000 5.021191 9.082372 2.487715 8.588596 3.359131 7.248016 7.721326 5.660403 6.742068 4.463587 6.576814 6.122935 8.099132 3.240807 8.005800 10.471350 1.531666 10.852533 9.496332 0.000000 4.479128 5.564897 4.120045 3.971065 2.230460 7.119516 5.882795 2.156834 3.513942 2.679624 4.549344 1.098737 4.158684 2.714897 7.020971 6.553379 4.931948 7.049831 8.332589 5.445473 0.000000 4.758226 4.427249 5.265585 2.605508 3.803175 7.010122 5.348375 2.159759 2.920996 3.294101 4.211211 1.104276 3.037439 3.933342 6.636447 5.213417 6.305781 5.910362 7.757890 7.011127 1.802525 0.000000 4.756718 4.445192 5.262674 2.626838 3.785013 7.013054 5.355471 2.160029 2.928989 3.288727 4.216074 1.104476 3.053077 3.922165 6.642105 5.226107 6.291195 5.480010 7.766486 6.624165 1.802026 1.759768 0.000000 3.688815 1.781781 6.422413 3.836791 6.911135 3.258580 1.036618 4.029898 2.611982 4.516803 2.026741 5.202724 2.634467 5.965867 2.130820 3.023161 7.913592 3.820780 2.608964 8.552050 6.125911 5.335483 5.345619 0.000000 6.508470 2.114703 8.622700 2.386432 8.059721 6.999636 4.688071 5.064748 4.000912 6.292889 4.797242 5.215894 2.580023 7.627158 5.913268 1.103026 10.019722 2.188904 6.083998 10.671074 6.302279 4.776985 5.006777 3.799183 0.000000 6.502540 2.059470 8.998060 3.726068 8.888958 6.241204 4.091785 5.790551 4.444707 6.788042 4.719810 6.345846 3.311888 8.227121 5.024382 1.102595 10.467635 2.200060 4.793277 11.125921 7.432975 6.064597 6.219661 3.068300 1.807276 0.000000 4.556149 8.960928 2.052637 8.728016 3.752250 6.547420 7.319720 5.722892 6.661000 4.379078 6.273883 6.424465 8.097321 3.286659 7.433547 10.413294 1.101782 11.072965 8.913579 2.197372 5.856973 7.089206 7.199603 8.230912 10.592316 10.906628 0.000000 4.874694 8.731616 2.119229 8.035386 2.430324 7.357760 7.584008 5.110882 6.329757 3.988142 6.338895 5.406691 7.646668 2.580479 8.016820 10.091565 1.104211 10.729020 9.534242 2.189944 4.623402 6.035233 6.187792 8.359232 10.108261 10.716272 1.810236 0.000000 7.872186 3.446282 10.130380 4.111826 9.668744 7.933419 5.744514 6.682262 5.550099 7.843302 6.134267 6.876329 4.224963 9.197465 6.761894 2.167929 11.538792 1.105842 6.587773 11.931292 7.949595 6.713062 6.342105 4.777255 2.548592 2.541220 12.152534 11.770251 0.000000 6.683689 2.795534 8.699493 2.864512 8.102477 7.236238 5.028110 5.246869 4.298020 6.428752 5.075512 5.356551 3.063435 7.704125 6.210073 2.179480 10.052705 1.102413 6.422008 10.349898 6.390376 5.362563 4.710111 4.235208 2.512715 3.110914 10.746106 10.269729 1.787676 0.000000 6.644284 2.739824 9.034583 4.030257 8.891376 6.480255 4.453306 5.917702 4.683816 6.879047 4.972270 6.431303 3.677758 8.261956 5.349145 2.187903 10.461044 1.103935 5.204267 10.773533 7.475548 6.514730 5.947686 3.575447 3.109306 2.558200 11.020222 10.833206 1.789466 1.795781 0.000000 5.176306 4.135252 7.950106 6.348299 8.962071 3.179660 2.761397 6.385107 5.081590 6.535242 4.093514 7.672675 5.198569 7.864519 2.177646 4.872341 9.376281 5.691093 1.105522 10.118544 8.517112 7.733554 7.945460 2.658266 5.688478 4.303097 9.406793 9.938954 6.380457 6.421152 5.234369 0.000000 5.223629 5.382374 7.866368 7.508856 9.245958 2.585592 3.376294 7.015313 5.864243 6.863823 4.618286 8.433368 6.285678 8.051806 2.145833 6.276716 9.197985 6.849560 1.099145 9.793989 9.161821 8.695552 8.701145 3.676614 7.175709 5.841460 9.115776 9.924243 7.612279 7.474375 6.193462 1.793845 0.000000 5.179145 4.123457 7.959823 6.337182 8.960686 3.187769 2.754648 6.380765 5.074749 6.534870 4.089650 7.667122 5.187386 7.865886 2.178443 4.849435 9.380856 5.197581 1.105459 9.865257 8.515337 7.926381 7.736679 2.644627 5.853791 4.480398 9.508309 10.047155 5.943386 5.846538 4.455044 1.788549 1.794269 0.000000 5.146363 8.798556 2.795701 8.088813 2.901519 7.553659 7.719721 5.292493 6.464910 4.278892 6.504428 5.548015 7.725392 3.059859 8.169283 10.118531 2.181425 10.405305 9.654991 1.102809 4.814655 6.489177 5.929340 8.461038 10.272181 10.857735 3.109728 2.513382 11.460914 9.811543 10.376261 10.266056 10.054454 9.928841 0.000000 4.804521 8.976332 2.720368 8.728193 4.045158 6.730469 7.414681 5.840120 6.741626 4.602764 6.394873 6.500734 8.122328 3.640587 7.556426 10.388569 2.183160 10.703289 9.001319 1.103558 5.970833 7.441130 6.929446 8.286825 10.700347 10.996913 2.550139 3.106296 11.797015 10.251203 10.513369 9.712944 9.219762 9.336485 1.796189 0.000000 6.069409 10.172629 3.441513 9.622088 4.161292 8.222359 8.795449 6.696813 7.817594 5.510844 7.658121 7.067026 9.169061 4.215171 9.035200 11.558749 2.170625 11.945189 10.521221 1.106041 6.304969 7.921136 7.576837 9.639344 11.733781 12.215353 2.538053 2.553850 13.020089 11.425000 11.874492 11.144784 10.772934 10.915624 1.789475 1.790695 0.000000 0.4458648 0.1824544 0.1341131 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= 229 229 230 230 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10625 LenP2D= 32684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.61D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 229 229 229 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1332.75710058023 -1332.53340032654 0.223700253693 -1333.02750777313 -0.494107446593 -1333.05352937019 -0.026021597060 -1333.26798970621 -0.214460336012 -1333.28206880352 -0.014079097315 -1333.28341616578 -0.001347362258 -1333.28377878431 -0.000362618530 -1333.28383184955 -0.000053065243 -1333.28383490313 -0.000003053579 -1333.28407785534 -0.000242952211 -1333.28407848367 -0.000000628333 -1333.28407807391 0.000000409767 -1333.28407922841 -0.000001154503 -1333.28407925804 -0.000000029629 -1333.28407926012 -0.000000002078 -1333.28407926041 -0.000000000297 -1333.28407926044 -0.000000000022 -1333.28407926039 0.000000000043 -1333.28407926 19 1.329332577737e+03 -6.654123125000e+03 2.231442043862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05154669e+00 1.33198849e+00 -1.29638795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029878784 0.024910574 -0.004993423 0.000161830 0.024253139 -0.007928252 -0.003538098 0.015984050 -0.004856318 -0.003836607 -0.068393539 0.018290409 0.030291972 -0.063514800 0.013504581 0.046391895 0.040616010 -0.007890989 -0.002308323 0.013363222 -0.002080937 -0.011308504 -0.003664143 0.002907616 0.010176629 -0.013910042 0.002058332 -0.000587200 -0.021613034 0.004300312 -0.019301587 0.006835390 -0.001430026 0.007841667 -0.024489327 0.009608005 0.004668800 0.049797316 -0.014125928 -0.022323154 0.041195563 -0.010171629 -0.058583056 -0.030614502 0.006204535 -0.005763788 -0.000273855 -0.007303664 0.002793783 0.005840343 -0.007514080 -0.001734090 -0.005056660 0.009829381 -0.009579039 0.019278210 -0.003883273 0.002834523 -0.003764908 0.009218119 -0.001640153 0.003384465 -0.002322214 -0.001705630 -0.001072000 -0.002271259 -0.000065794 0.001684407 -0.001718423 0.007330025 -0.002968520 -0.000262970 -0.002525309 0.001204529 0.001170393 -0.005678538 -0.004083178 0.001649411 0.006664246 -0.002738190 0.001323878 0.002882529 0.000424063 0.000478950 -0.005953769 -0.001343830 -0.000558148 0.000968718 -0.001914196 -0.000805181 -0.000285814 0.006252659 -0.000440402 -0.001329864 -0.003415662 -0.001685367 0.001698081 -0.003727118 0.000729673 -0.001376887 -0.002586700 0.002918965 0.000100010 -0.002330254 -0.000719621 -0.001851044 0.005104405 -0.000115367 0.006592756 0.001346111 -0.001115089 0.068393539 0.016314746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.32108497416 -1333.32111557406 -0.000030599902 -1333.32111448939 0.000001084674 -1333.32111577960 -0.000001290214 -1333.32111581989 -0.000000040284 -1333.32111583926 -0.000000019375 -1333.32111584036 -0.000000001101 -1333.32111584041 -0.000000000049 -1333.32111584041 -0.000000000002 -1333.32111584 9 1.327913031568e+03 -6.566148371261e+03 2.188098603578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.132144 -18.821028 -18.797237 -18.769135 -18.763662 -18.752624 -14.061878 -10.043532 -10.028833 -10.028324 -10.000089 -9.971876 -9.950993 -9.942882 -9.939545 -9.938930 -9.920983 -9.905848 -9.888476 -9.881031 -7.732263 -5.754478 -5.749346 -5.743589 -1.013768 -0.997440 -0.978007 -0.939475 -0.920881 -0.890457 -0.814332 -0.729760 -0.718399 -0.706277 -0.693800 -0.678213 -0.632049 -0.606218 -0.604147 -0.580299 -0.548969 -0.542794 -0.508698 -0.497507 -0.476011 -0.444553 -0.441202 -0.431426 -0.428431 -0.423633 -0.414332 -0.410871 -0.403557 -0.393063 -0.384948 -0.384080 -0.377987 -0.371863 -0.367046 -0.363037 -0.359925 -0.354958 -0.349844 -0.340071 -0.337805 -0.332426 -0.322248 -0.320259 -0.313431 -0.310979 -0.288402 -0.279921 -0.269665 -0.249432 -0.242193 -0.234152 -0.227433 -0.222000 -0.203713 -0.097439 -0.076953 -0.035143 -0.003446 0.021450 0.024155 0.042890 0.061687 0.063092 0.076931 0.083506 0.091160 0.100995 0.104728 0.109875 0.112433 0.124633 0.128948 0.138263 0.148548 0.150604 0.154463 0.160853 0.161820 0.163534 0.167152 0.171397 0.181999 0.183682 0.189626 0.191711 0.198586 0.204827 0.211849 0.216704 0.224640 0.229996 0.239438 0.242237 0.251315 0.258514 0.260823 0.261583 0.267190 0.271681 0.273062 0.277032 0.284879 0.290815 0.299107 0.304824 0.312552 0.317029 0.325587 0.328051 0.339148 0.347115 0.355898 0.361533 0.368735 0.385753 0.387084 0.402683 0.406653 0.412448 0.421773 0.437338 0.437721 0.448033 0.456035 0.474616 0.485902 0.488861 0.494802 0.516124 0.517855 0.525610 0.531664 0.545833 0.552281 0.566302 0.584245 0.592768 0.656880 0.659073 0.689519 0.703928 0.704824 0.719845 0.733155 0.758192 0.764841 0.781533 0.803911 0.826346 0.830702 0.855503 0.860753 0.864227 0.875663 0.880750 0.889855 0.902142 0.927477 0.935910 0.940932 0.946647 0.983311 0.996906 1.013778 1.026795 1.034781 1.047924 1.056801 1.071880 1.073987 1.082547 1.085791 1.093081 1.096474 1.108685 1.124228 1.134384 1.165742 1.191314 1.200709 1.225806 1.252122 1.266721 1.271054 1.309857 1.327863 1.379822 1.475225 1.634156 1.683103 1.696492 1.731380 1.754539 5.086846 5.154311 5.318234 7.528079 22.302224 22.396822 22.468438 22.485159 22.495279 22.577861 22.594278 22.603081 22.615263 22.624015 22.647609 22.696415 22.786728 31.484380 41.501953 41.516983 41.517762 41.547320 41.561370 191.803625 121.095789 29.116466 29.115891 29.116729 29.117258 29.117137 22.043280 15.956098 15.958232 15.956186 15.954555 15.959934 15.959749 15.955181 15.952741 15.951982 15.954811 15.956807 15.956859 15.954965 18.394134 17.455455 17.462374 17.472209 2.467111 2.471775 2.450485 2.793515 2.803282 2.149337 1.751042 1.697459 1.689564 1.588860 1.679575 1.581806 1.655217 1.760217 1.637167 1.620417 1.625188 1.645467 1.788487 1.521236 1.654321 1.555234 1.461696 1.200072 1.755181 1.426768 1.403218 1.775759 1.651372 1.700229 1.467286 1.377786 1.461111 1.552875 1.968429 1.232373 1.450753 1.393718 1.293596 1.358151 1.466290 1.419135 1.459424 1.560016 1.703976 1.804570 1.909986 1.804114 2.291119 2.265611 2.455617 1.778090 2.441233 2.456313 1.689068 2.070391 2.057269 2.195443 2.343010 2.197169 2.212412 2.461154 1.885596 1.825967 1.967764 1.331482 1.109380 1.192231 1.463528 1.276240 1.697191 1.211987 1.793440 0.996184 1.293551 1.401430 1.464500 0.977992 1.748891 1.200106 1.225390 1.202082 1.510228 1.394094 1.460886 1.065356 1.491751 1.573275 1.942051 1.620820 1.526189 1.264006 1.274922 1.605823 1.511404 1.240701 1.574579 1.548988 1.341468 1.354225 1.390677 1.442619 1.330225 1.821402 1.817096 1.691044 2.150138 1.682553 1.451376 2.344273 2.192483 1.684862 1.857483 2.348902 2.254109 2.083431 1.915057 2.024680 1.602257 2.721061 2.204180 1.830554 2.127737 2.188370 2.756138 2.526131 1.894487 2.459726 2.763559 2.705771 2.191446 2.376117 2.244443 2.372511 1.953927 2.540259 2.404313 2.381601 3.049601 2.462897 2.316845 2.686159 2.590284 2.391249 2.732727 2.661639 2.622401 2.489139 2.697605 2.824206 2.736288 2.884957 2.916005 2.829378 2.780516 2.682477 2.818273 2.823060 2.908193 2.748674 2.940095 2.862328 2.754440 2.756887 2.815663 2.798726 2.542676 2.856824 2.760829 2.577202 2.712385 2.572715 2.634802 2.774233 2.660096 2.751427 2.746883 2.949801 3.129726 2.905770 3.117104 3.040944 3.011966 2.949958 3.027993 2.934356 3.487607 2.906721 3.809135 5.107359 5.040162 5.067074 5.369389 5.356414 13.833350 13.874938 13.858433 29.845879 57.408467 57.405802 57.407001 57.409908 57.406966 57.395528 57.386600 57.384260 57.390239 57.400999 57.390236 57.396574 57.392735 80.072892 105.847759 105.848223 105.847425 105.840657 105.840689 495.411719 1.327913031568D+03 PT5517.700S 2018-04-10T18:27:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.459313 -0.350240 -0.289611 -0.222428 -0.224612 -0.211424 -0.389248 0.458499 0.102997 -0.550180 -0.299621 -0.815215 0.223385 0.282795 0.299697 -0.258194 -0.251360 -0.678142 -0.807870 -0.689123 0.271791 0.239174 0.254094 0.375652 0.239471 0.209883 0.219655 0.223727 0.224593 0.259919 0.219262 0.250047 0.267358 0.248875 0.257204 0.230201 0.219678 0.00000 -18.75262 -14.06188 -10.04353 -10.02883 -10.02832 -10.00009 -9.97188 -9.95099 -9.94288 -9.93954 -9.93893 -9.92098 -9.90585 -9.88848 -9.88103 -7.73226 -5.75448 -5.74935 -5.74359 -1.01377 -0.99744 -0.97801 -0.93947 -0.92088 -0.89046 -0.81433 -0.72976 -0.71840 -0.70628 -0.69380 -0.67821 -0.63205 -0.60622 -0.60415 -0.58030 -0.54897 -0.54279 -0.50870 -0.49751 -0.47601 -0.44455 -0.44120 -0.43143 -0.42843 -0.42363 -0.41433 -0.41087 -0.40356 -0.39306 -0.38495 -0.38408 -0.37799 -0.37186 -0.36705 -0.36304 -0.35993 -0.35496 -0.34984 -0.34007 -0.33781 -0.33243 -0.32225 -0.32026 -0.31343 -0.31098 -0.28840 -0.27992 -0.26967 -0.24943 -0.24219 -0.23415 -0.22743 -0.22200 -0.20371 -0.09744 -0.07695 -0.03514 -0.00345 0.02145 0.02415 0.04289 0.06169 0.06309 0.07693 0.08351 0.09116 0.10100 0.10473 0.10988 0.11243 0.12463 0.12895 0.13826 0.14855 0.15060 0.15446 0.16085 0.16182 0.16353 0.16715 0.17140 0.18200 0.18368 0.18963 0.19171 0.19859 0.20483 0.21185 0.21670 0.22464 0.23000 0.23944 0.24224 0.25131 0.25851 0.26082 0.26158 0.26719 0.27168 0.27306 0.27703 0.28488 0.29081 0.29911 0.30482 0.31255 0.31703 0.32559 0.32805 0.33915 0.34712 0.35590 0.36153 0.36874 0.38575 0.38708 0.40268 0.40665 0.41245 0.42177 0.43734 0.43772 0.44803 0.45603 0.47462 0.48590 0.48886 0.49480 0.51612 0.51785 0.52561 0.53166 0.54583 0.55228 0.56630 0.58425 0.59277 0.65688 0.65907 0.68952 0.70393 0.70482 0.71985 0.73315 0.75819 0.76484 0.78153 0.80391 0.82635 0.83070 0.85550 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74116 1.22715 0.98046 1.00413 1.11600 0.85529 1.78998 1.79637 1.80605 0.21175 0.21029 0.20937 0.59557 0.68454 0.79910 0.29934 0.45588 0.80115 1.13236 0.85938 0.93868 0.91246 0.97605 1.17174 1.27402 0.20327 0.41217 0.50201 1.13240 0.85930 0.94858 0.90354 1.00863 1.14823 1.25770 0.21990 0.33897 0.47497 1.13252 0.85915 0.97438 0.86653 1.29590 1.04951 1.03266 0.43202 0.21959 0.38176 1.13253 0.85917 0.97412 0.86181 1.25204 1.08199 1.04314 0.40364 0.26394 0.38968 1.13255 0.85915 0.97772 0.86460 1.10207 1.25155 1.01457 0.24838 0.39719 0.37791 1.15915 0.83105 0.82781 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0.17353 0.23185 0.20127 1.17423 0.81440 0.72811 0.67349 0.91573 0.93662 0.86500 0.20105 0.23256 0.12366 0.50447 0.21198 0.50467 0.25287 0.50475 0.25444 0.46553 0.13911 0.50947 0.24322 0.51623 0.26711 0.51578 0.25968 0.51015 0.25634 0.50658 0.27200 0.50783 0.23664 0.50904 0.27144 0.50411 0.25299 0.50449 0.22639 0.50431 0.25432 0.50848 0.24289 0.50851 0.26201 0.50725 0.27736 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.416419 -0.382129 -0.292206 -0.244018 -0.262046 -0.225687 -0.365408 0.452697 0.116990 -0.489910 -0.259381 -0.783003 0.222597 0.269609 0.212003 -0.250596 -0.252877 -0.657089 -0.788655 -0.664853 0.283550 0.242457 0.240805 0.395365 0.247316 0.216663 0.224538 0.233507 0.221417 0.255531 0.219521 0.242895 0.269122 0.241364 0.248630 0.229483 0.215382 0.00000 -1.94331755e+00 6.45684072e-01 6.39743359e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9394 1.6412 0.1626 5.2075 -89.5405 -138.2079 -124.2180 -4.5816 1.9338 1.9669 27.7816 -20.8858 -6.8958 -4.5816 1.9338 1.9669 -35.8281 -67.6292 30.0580 -48.5849 32.7126 2.5759 -9.5974 -25.9968 11.8692 11.0528 -5861.8211 -2849.1333 -458.9597 252.8682 -62.1238 -71.4204 300.8476 -38.0876 264.3628 -1616.5547 -1228.9551 -521.5874 69.1073 19.6434 16.7579 0 -1333.3211158 7.959E-9 7.073E-5 20.654945,-15.5280608,-5.1268842,-3.406286,1.4377372,1.4623321 C01 [X(C13H17N1O5S1)] -1.9433176 0.6456841 0.0639743 @ -0.000067012 0.000132483 -0.000057302 0.000024893 -0.000020944 0.000032795 0.000016027 -0.000039154 0.000127375 -0.000021247 0.000006302 0.000042133 0.000052320 -0.000017866 0.000146689 0.000118898 0.000016247 0.000102490 -0.000225148 0.000049310 0.000070867 0.000034215 -0.000049138 0.000029012 -0.000078291 0.000083873 -0.000003017 -0.000010173 0.000019838 0.000111354 0.000177137 -0.000046126 0.000043717 0.000008908 0.000008193 -0.000090345 -0.000149455 -0.000070342 -0.000098491 0.000085428 0.000019739 -0.000366716 -0.000036569 -0.000010053 -0.000281733 0.000025829 0.000000616 0.000005837 -0.000019994 0.000022401 -0.000015158 -0.000044813 0.000007119 -0.000071920 0.000081970 -0.000081813 0.000109716 0.000025634 0.000027642 -0.000082851 -0.000032021 -0.000003806 0.000048257 0.000004385 -0.000007408 0.000019415 0.000011715 -0.000033768 0.000015761 0.000083230 -0.000020200 0.000028004 0.000002688 -0.000004097 -0.000006070 0.000001515 0.000003297 -0.000002416 -0.000013889 0.000002861 0.000000374 -0.000004252 -0.000007818 -0.000004520 -0.000000769 -0.000017327 0.000025646 0.000013271 -0.000006329 0.000025045 0.000020769 0.000009261 0.000022123 -0.000005226 0.000015300 -0.000009863 -0.000010235 0.000012885 0.000004401 -0.000042337 0.000022447 -0.000004650 -0.000016331 -0.000013411 0.000031941 -0.000015180 0.000004071 0.000025993 0.000004108 -0.000014284 0.000026103 282.2077999999998 AuxInfo=1/0/N:18,20,12,19,16,17,8,15,9,10,11,13,14,7,6,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SOOO1O1O1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s7s9;s8;s2s4s9;s3s5s10;s6s7;s2;s3;s16;s15;s17;s12;s12;s12;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291812 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2077999999998 0 1 AuxInfo=1/0/N:18,20,12,19,16,17,8,15,9,10,11,13,14,7,6,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SOOO1O1O1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s7s9;s8;s2s4s9;s3s5s10;s6s7;s2;s3;s16;s15;s17;s12;s12;s12;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30783.inp" -scrdir="/scratch/" chk=000291812-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 000291812 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000081 0.112249 0.028096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.8155901373 242 560 242 79 79 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:18,20,12,19,16,17,8,15,9,10,11,13,14,7,6,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SOOO1O1O1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s7s9;s8;s2s4s9;s3s5s10;s6s7;s2;s3;s16;s15;s17;s12;s12;s12;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614863 0.000000 2.823463 7.006273 0.000000 5.117754 2.333681 6.721064 0.000000 4.049140 6.892315 2.340528 5.834508 0.000000 2.802835 4.949297 5.301224 6.504933 6.846040 0.000000 2.785054 2.621085 5.586534 4.314726 6.344835 2.329850 0.000000 2.703231 3.789356 3.710962 3.013834 3.105184 5.083621 3.726967 0.000000 2.684538 2.414962 4.664479 2.442714 4.512387 4.307615 2.490645 1.457623 0.000000 1.830063 4.768717 2.353937 4.378987 2.444253 4.585124 3.902615 1.395784 2.367054 0.000000 1.791552 2.835916 4.410428 3.731681 4.969532 2.889456 1.386987 2.397582 1.418750 2.535080 0.000000 4.167818 4.502661 4.525595 2.885726 3.065851 6.587835 5.084148 1.509635 2.618802 2.566065 3.832374 0.000000 4.112907 1.433898 6.092516 1.254252 5.643596 5.265616 3.060587 2.563221 1.470902 3.753843 2.562417 3.082314 0.000000 2.831216 6.209162 1.406620 5.565256 1.260372 5.611139 5.295059 2.580526 3.795386 1.465321 3.959499 3.160565 5.112770 0.000000 3.189030 3.896587 5.954702 5.716971 7.146692 1.263650 1.403528 4.880877 3.803103 4.738343 2.490458 6.321186 4.463159 5.982399 0.000000 6.109130 1.495970 8.440365 2.737694 8.129487 6.280666 3.991957 5.042147 3.787813 6.153212 4.331728 5.456032 2.485944 7.559908 5.133765 0.000000 4.291815 8.467358 1.491982 8.022424 2.767254 6.613453 7.068153 5.018039 6.096092 3.740130 5.901901 5.573021 7.492402 2.466333 7.366938 9.882950 0.000000 6.790242 2.493721 9.053212 3.324314 8.669477 6.947567 4.742393 5.669167 4.510145 6.786667 5.070981 5.976972 3.257982 8.151121 5.816837 1.530548 10.466428 0.000000 4.706309 4.288288 7.474953 6.445581 8.623072 2.463189 2.457119 6.175794 4.934169 6.193433 3.794177 7.539497 5.237174 7.480858 1.521331 5.187386 8.880034 5.800579 0.000000 5.021191 9.082372 2.487716 8.588596 3.359131 7.248017 7.721326 5.660403 6.742069 4.463587 6.576814 6.122934 8.099132 3.240807 8.005800 10.471351 1.531666 10.852533 9.496333 0.000000 4.479128 5.564897 4.120044 3.971065 2.230460 7.119516 5.882795 2.156834 3.513942 2.679623 4.549344 1.098737 4.158684 2.714897 7.020971 6.553380 4.931948 7.049831 8.332589 5.445473 0.000000 4.758227 4.427249 5.265584 2.605508 3.803176 7.010122 5.348375 2.159760 2.920996 3.294100 4.211211 1.104277 3.037440 3.933342 6.636447 5.213417 6.305781 5.910363 7.757890 7.011127 1.802525 0.000000 4.756718 4.445192 5.262673 2.626837 3.785013 7.013054 5.355471 2.160030 2.928989 3.288726 4.216074 1.104477 3.053077 3.922165 6.642105 5.226107 6.291196 5.480010 7.766486 6.624165 1.802026 1.759769 0.000000 3.688815 1.781781 6.422413 3.836791 6.911135 3.258580 1.036618 4.029897 2.611982 4.516803 2.026741 5.202724 2.634466 5.965867 2.130820 3.023161 7.913593 3.820780 2.608964 8.552050 6.125910 5.335483 5.345619 0.000000 6.508470 2.114703 8.622700 2.386432 8.059721 6.999636 4.688071 5.064748 4.000912 6.292889 4.797242 5.215895 2.580023 7.627159 5.913268 1.103026 10.019722 2.188904 6.083998 10.671074 6.302280 4.776985 5.006777 3.799183 0.000000 6.502540 2.059470 8.998060 3.726069 8.888958 6.241204 4.091785 5.790551 4.444707 6.788041 4.719809 6.345846 3.311888 8.227121 5.024381 1.102595 10.467635 2.200060 4.793277 11.125921 7.432975 6.064597 6.219660 3.068299 1.807276 0.000000 4.556149 8.960927 2.052637 8.728016 3.752250 6.547420 7.319720 5.722891 6.660999 4.379078 6.273882 6.424464 8.097320 3.286658 7.433547 10.413294 1.101782 11.072965 8.913579 2.197372 5.856972 7.089206 7.199603 8.230911 10.592316 10.906627 0.000000 4.874694 8.731616 2.119229 8.035386 2.430324 7.357761 7.584008 5.110882 6.329757 3.988143 6.338895 5.406690 7.646668 2.580479 8.016820 10.091566 1.104211 10.729020 9.534243 2.189944 4.623401 6.035232 6.187792 8.359233 10.108261 10.716271 1.810236 0.000000 7.872185 3.446282 10.130380 4.111827 9.668745 7.933419 5.744513 6.682262 5.550099 7.843301 6.134267 6.876329 4.224963 9.197465 6.761894 2.167928 11.538792 1.105842 6.587773 11.931293 7.949595 6.713062 6.342105 4.777255 2.548592 2.541220 12.152533 11.770251 0.000000 6.683689 2.795534 8.699493 2.864512 8.102477 7.236238 5.028109 5.246870 4.298020 6.428752 5.075512 5.356551 3.063435 7.704125 6.210073 2.179480 10.052705 1.102412 6.422008 10.349898 6.390376 5.362564 4.710111 4.235207 2.512714 3.110914 10.746106 10.269729 1.787676 0.000000 6.644284 2.739825 9.034583 4.030257 8.891376 6.480255 4.453306 5.917702 4.683816 6.879047 4.972270 6.431303 3.677758 8.261956 5.349145 2.187904 10.461044 1.103934 5.204267 10.773533 7.475548 6.514730 5.947685 3.575447 3.109305 2.558201 11.020221 10.833206 1.789466 1.795780 0.000000 5.176306 4.135252 7.950107 6.348299 8.962072 3.179660 2.761397 6.385107 5.081590 6.535243 4.093514 7.672675 5.198569 7.864520 2.177647 4.872341 9.376282 5.691093 1.105522 10.118545 8.517113 7.733554 7.945461 2.658267 5.688478 4.303097 9.406793 9.938955 6.380457 6.421152 5.234370 0.000000 5.223629 5.382374 7.866368 7.508856 9.245958 2.585591 3.376294 7.015312 5.864243 6.863823 4.618286 8.433367 6.285678 8.051806 2.145833 6.276716 9.197985 6.849559 1.099144 9.793989 9.161821 8.695552 8.701144 3.676614 7.175708 5.841460 9.115776 9.924243 7.612279 7.474375 6.193462 1.793846 0.000000 5.179146 4.123457 7.959823 6.337183 8.960686 3.187769 2.754648 6.380766 5.074749 6.534870 4.089650 7.667123 5.187386 7.865887 2.178444 4.849435 9.380857 5.197581 1.105459 9.865258 8.515337 7.926381 7.736679 2.644627 5.853790 4.480397 9.508310 10.047155 5.943385 5.846537 4.455045 1.788549 1.794269 0.000000 5.146363 8.798555 2.795701 8.088812 2.901518 7.553659 7.719721 5.292492 6.464910 4.278892 6.504428 5.548013 7.725392 3.059858 8.169283 10.118531 2.181425 10.405305 9.654991 1.102809 4.814654 6.489176 5.929339 8.461038 10.272181 10.857734 3.109729 2.513382 11.460914 9.811542 10.376260 10.266057 10.054453 9.928841 0.000000 4.804521 8.976332 2.720368 8.728193 4.045157 6.730470 7.414681 5.840119 6.741626 4.602764 6.394873 6.500734 8.122328 3.640587 7.556426 10.388569 2.183160 10.703289 9.001319 1.103558 5.970833 7.441130 6.929446 8.286825 10.700348 10.996913 2.550139 3.106296 11.797015 10.251204 10.513369 9.712945 9.219762 9.336486 1.796190 0.000000 6.069409 10.172629 3.441513 9.622087 4.161291 8.222360 8.795448 6.696812 7.817594 5.510844 7.658121 7.067025 9.169060 4.215170 9.035200 11.558749 2.170624 11.945188 10.521221 1.106040 6.304968 7.921135 7.576837 9.639344 11.733781 12.215352 2.538054 2.553849 13.020088 11.424999 11.874491 11.144785 10.772934 10.915625 1.789475 1.790695 0.000000 C13H17NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:18,20,12,19,16,17,8,15,9,10,11,13,14,7,6,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SOOO1O1O1NC3C3C3C3CC3C3C3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s7s9;s8;s2s4s9;s3s5s10;s6s7;s2;s3;s16;s15;s17;s12;s12;s12;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4458648 0.1824544 0.1341131 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= 12561 NPrTT= 63305 LenC2= 10625 LenP2D= 32684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.61D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1332.77813515700 -1332.02936464805 0.748770508952 -1332.85784240210 -0.828477754045 -1333.25218116680 -0.394338764699 -1333.27938443161 -0.027203264810 -1333.31799162880 -0.038607197196 -1333.32041384064 -0.002422211837 -1333.32093546431 -0.000521623669 -1333.32104014060 -0.000104676292 -1333.32105265612 -0.000012515518 -1333.32105363130 -0.000000975180 -1333.32114074736 -0.000087116064 -1333.32114164067 -0.000000893304 -1333.32114115325 0.000000487420 -1333.32114199785 -0.000000844607 -1333.32114207641 -0.000000078553 -1333.32114207879 -0.000000002387 -1333.32114207901 -0.000000000212 -1333.32114207905 -0.000000000045 -1333.32114207902 0.000000000029 -1333.32114208 20 1.327912793606e+03 -6.566147834138e+03 2.188098308315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.14D+02 1.45D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.44D+02 3.08D+00. 111 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.44D+00 8.13D-02. 111 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.49D-04 1.74D-03. 78 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 5.71D-08 2.40D-05. 16 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.66D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.90D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.965 -5.198 226.012 -0.667 3.145 103.891 480.041 2.478 504.166 -1.694 11.306 158.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3522.600S 2018-04-10T18:41:56.000+02:00 -88.13213 -18.82104 -18.79723 -18.76914 -18.76368 -18.75263 -14.06188 -10.04354 -10.02884 -10.02833 -10.00009 -9.97188 -9.95099 -9.94289 -9.93955 -9.93894 -9.92099 -9.90585 -9.88848 -9.88103 -7.73225 -5.75447 -5.74934 -5.74358 -1.01377 -0.99744 -0.97801 -0.93948 -0.92088 -0.89046 -0.81433 -0.72976 -0.71840 -0.70628 -0.69380 -0.67822 -0.63205 -0.60622 -0.60415 -0.58030 -0.54897 -0.54279 -0.50870 -0.49751 -0.47601 -0.44456 -0.44121 -0.43143 -0.42843 -0.42364 -0.41433 -0.41088 -0.40356 -0.39306 -0.38495 -0.38408 -0.37799 -0.37186 -0.36705 -0.36304 -0.35993 -0.35496 -0.34984 -0.34007 -0.33781 -0.33242 -0.32225 -0.32026 -0.31343 -0.31098 -0.28840 -0.27992 -0.26967 -0.24943 -0.24220 -0.23415 -0.22744 -0.22200 -0.20372 -0.09744 -0.07695 -0.03515 -0.00345 0.02144 0.02416 0.04288 0.06168 0.06309 0.07693 0.08350 0.09116 0.10099 0.10473 0.10988 0.11243 0.12462 0.12893 0.13825 0.14854 0.15058 0.15445 0.16085 0.16182 0.16354 0.16715 0.17139 0.18199 0.18366 0.18961 0.19163 0.19859 0.20483 0.21183 0.21670 0.22461 0.22998 0.23942 0.24220 0.25128 0.25850 0.26080 0.26157 0.26716 0.27170 0.27308 0.27702 0.28487 0.29083 0.29910 0.30481 0.31256 0.31701 0.32561 0.32806 0.33913 0.34709 0.35586 0.36154 0.36873 0.38577 0.38706 0.40266 0.40668 0.41246 0.42174 0.43733 0.43774 0.44803 0.45604 0.47460 0.48595 0.48886 0.49480 0.51612 0.51788 0.52559 0.53166 0.54582 0.55226 0.56629 0.58424 0.59276 0.65687 0.65909 0.68951 0.70393 0.70483 0.71983 0.73315 0.75820 0.76483 0.78152 0.80391 0.82635 0.83072 0.85549 0.86075 0.86422 0.87565 0.88079 0.88984 0.90216 0.92748 0.93591 0.94091 0.94664 0.98329 0.99686 1.01378 1.02679 1.03477 1.04785 1.05682 1.07188 1.07397 1.08255 1.08580 1.09307 1.09648 1.10868 1.12422 1.13441 1.16569 1.19131 1.20066 1.22581 1.25211 1.26671 1.27106 1.30984 1.32789 1.37981 1.47523 1.63414 1.68310 1.69647 1.73136 1.75453 5.08685 5.15433 5.31824 7.52808 22.30222 22.39682 22.46843 22.48515 22.49527 22.57785 22.59427 22.60308 22.61526 22.62401 22.64760 22.69641 22.78672 31.48438 41.50194 41.51697 41.51775 41.54731 41.56137 191.80364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.416186 -0.382115 -0.292218 -0.243992 -0.262000 -0.225665 -0.365325 0.452652 0.116903 -0.489827 -0.259333 -0.782974 0.222637 0.269531 0.212008 -0.250635 -0.252852 -0.657098 -0.788668 -0.664916 0.283583 0.242461 0.240822 0.395364 0.247334 0.216682 0.224536 0.233501 0.221423 0.255534 0.219525 0.242903 0.269118 0.241371 0.248650 0.229503 0.215392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O N C C C C C C C C C C C C C 0.416186 -0.382115 -0.292218 -0.243992 -0.262000 -0.225665 0.030039 0.452652 0.116903 -0.489827 -0.259333 -0.016108 0.222637 0.269531 0.212008 0.213381 0.205184 0.039385 -0.035276 0.028628 0.00000 -1.96249011e+00 5.48234042e-01 2.16313531e-01 2.83964933e+02 -5.19759669e+00 2.26011584e+02 -6.67294739e-01 3.14503573e+00 1.03891407e+02 -60.3630 -3.6905 -0.0017 -0.0008 0.0014 1.9108 5.0449 29.2169 35.7504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.3560 29.2129 35.7478 38.5863 58.1029 65.8710 74.0137 86.5515 92.5174 97.3458 113.8701 122.3163 157.9502 171.8874 176.5082 216.8424 226.2046 241.6165 260.2984 271.9165 287.9115 312.0758 323.8753 335.1297 351.1776 394.2535 405.9144 423.9773 439.3339 484.7299 534.0170 536.9128 586.7846 607.7788 624.4008 692.7468 696.1775 714.5661 718.1225 742.0200 790.1284 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