Gaussian 09 GINC-KIMIK2075 CBGUSER 000048779 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:15,13,17,18,10,9,14,8,11,12,16,7,5,6,2,3,4,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:38SO1O1O1NNCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s2s5s7;s3s6s7;s9;s1;s10;s4s5s6;s14;s14;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s15;s15;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19296.inp" -scrdir="/scratch/" chk=000048779.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048779 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 8 14 11 12 16 11 16 31 12 16 32 8 9 11 12 10 19 13 20 21 15 22 23 24 25 26 17 18 27 28 29 30 33 34 35 36 37 38 1.8257 1.8059 1.2307 1.2308 1.2322 1.3869 1.3897 1.0161 1.387 1.3896 1.0161 1.5356 1.5392 1.5255 1.5254 1.5327 1.0918 1.5121 1.0944 1.1 1.5239 1.094 1.0959 1.0973 1.092 1.0928 1.5239 1.524 1.0926 1.0917 1.1002 1.0898 1.0969 1.0929 1.096 1.0959 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 11 11 16 12 12 16 8 8 8 9 9 11 1 1 1 7 7 10 7 7 7 13 13 20 8 8 8 15 15 22 2 2 5 3 3 6 9 9 9 24 24 25 1 1 1 17 17 18 10 10 10 28 28 29 4 4 5 14 14 14 33 33 34 14 14 14 36 36 37 1 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 16 31 31 16 32 32 9 11 12 11 12 12 7 10 19 10 19 19 13 20 21 20 21 21 15 22 23 22 23 23 5 7 7 6 7 7 24 25 26 25 26 26 17 18 27 18 27 27 28 29 30 29 30 30 5 6 6 33 34 35 34 35 35 36 37 38 37 38 38 98.0266 126.9181 116.5376 116.3241 126.9148 116.5278 116.3385 109.2927 109.528 109.5196 107.0266 107.0245 114.3064 108.3896 112.2086 108.8656 110.5031 109.4167 107.4163 110.9657 114.7835 109.0681 110.9625 106.9935 103.5129 113.5936 110.3035 112.6096 104.9448 108.892 105.95 122.3086 122.8776 114.7149 122.3025 122.8778 114.7196 108.2749 114.1025 113.5392 105.607 105.2417 109.3796 109.7155 109.7105 110.3918 111.4094 110.0937 105.4525 113.0583 106.5518 114.7848 103.4942 114.6009 102.7115 122.4182 122.4114 115.1243 109.8489 112.9888 112.4085 105.3931 106.8135 108.9762 110.4869 111.4389 111.8026 107.2101 107.3958 108.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 8 8 8 16 16 31 31 11 11 31 31 16 16 32 32 12 12 32 32 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 1 1 1 7 7 7 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 1 18 18 18 27 27 27 1 1 1 17 17 17 27 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 10 19 17 18 27 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 10 19 1 10 19 1 10 19 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 3 6 3 6 3 6 15 22 23 15 22 23 15 22 23 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 179.9977 57.6935 -61.0674 60.0001 -177.2973 -61.5042 -169.222 14.2991 5.1549 -171.324 179.7291 2.1456 5.3418 -172.2417 169.2787 -14.2626 -5.1152 171.3434 -179.7498 -2.1661 -5.3466 172.2371 53.4206 176.7588 -65.1657 -63.5365 59.8017 177.8772 170.3704 -66.2914 51.7841 62.8174 -63.9742 -179.5627 -178.6546 54.5538 -61.0347 -55.6994 177.5089 61.9204 30.9265 -152.617 -87.4485 89.0079 154.2379 -29.3056 -30.9584 152.6058 87.411 -89.0249 -154.2743 29.2899 177.5266 -64.98 53.1503 56.4307 173.9242 -67.9455 -62.8623 54.6312 172.7614 -179.1154 -61.8491 64.4074 -50.2473 67.0189 -166.7246 62.0078 179.2741 -54.4695 57.6202 170.642 -76.3989 -62.9424 50.0795 163.0385 -176.0188 -62.9969 49.9621 168.392 -74.2405 49.6089 46.7014 164.0689 -72.0816 -69.925 47.4425 171.2919 178.2478 59.1667 -62.2009 -60.0588 -179.1398 59.4925 59.3637 -59.7173 178.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10726 LenP2D= 34538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.58D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00302 0.00364 0.00411 0.00448 0.00461 0.00562 0.00675 0.01199 0.01445 0.01603 0.01803 0.01844 0.01852 0.01855 0.02407 0.03019 0.03268 0.03769 0.04202 0.04462 0.04600 0.04776 0.04838 0.04924 0.05058 0.05487 0.05502 0.05556 0.05629 0.05671 0.05695 0.05722 0.05922 0.06481 0.07471 0.07658 0.08747 0.09090 0.09702 0.12629 0.12670 0.15191 0.15452 0.15820 0.15867 0.15934 0.15974 0.15988 0.15999 0.16001 0.16006 0.16014 0.16032 0.16039 0.16203 0.16302 0.16844 0.17429 0.19499 0.19827 0.21492 0.22294 0.22856 0.23360 0.23776 0.24185 0.24833 0.24959 0.25314 0.27519 0.28149 0.28717 0.29142 0.29805 0.29991 0.30284 0.30903 0.31048 0.32525 0.33467 0.33666 0.33975 0.34013 0.34061 0.34126 0.34141 0.34159 0.34198 0.34374 0.34403 0.34515 0.34544 0.34639 0.34692 0.34783 0.34834 0.35070 0.43971 0.44730 0.44956 0.44975 0.47092 0.47383 0.49882 0.87862 0.90297 0.90753 RFO step: Lambda=-1.49540395D-07. 1 2 3 0.00172680 0.00000199 0.00000000 0.00000143 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.61929 3.63405 2.37327 2.37774 2.37289 2.66793 2.65482 1.93798 2.66350 2.65662 1.93775 2.96692 3.01654 2.90882 2.91505 2.93167 2.08813 2.90748 2.08800 2.09561 2.92514 2.09187 2.08803 2.08913 2.08194 2.08412 2.90547 2.90956 2.09064 2.08750 2.08831 2.09128 2.09370 2.08775 2.08798 2.09057 2.08556 2.08973 1.73151 2.22711 2.03652 2.01929 2.22401 2.03782 2.01826 1.99248 1.94301 1.89342 1.80655 1.83902 1.98823 1.96091 1.89137 1.84296 1.99706 1.84556 1.91934 2.02472 1.84734 1.88013 1.91273 1.91577 1.87696 2.02590 1.86588 1.89586 1.89335 1.92562 1.84825 2.08965 2.15138 2.03940 2.08672 2.15648 2.03702 1.89832 1.93571 1.96741 1.87921 1.88753 1.89307 1.96410 1.85349 1.83962 1.96429 1.92413 1.91281 1.95169 1.91411 1.96314 1.88782 1.88122 1.86219 2.14720 2.14455 1.99124 1.92042 1.95734 1.92989 1.87411 1.88820 1.89169 1.91933 1.94318 1.93635 1.89378 1.88163 1.88788 -2.59310 1.46627 -0.58960 1.31176 -2.81492 -0.78598 -3.07363 0.14506 0.04183 -3.02267 -3.13128 0.03065 0.03623 -3.08503 3.00303 -0.21815 -0.04981 3.01219 -3.11196 0.00933 -0.05827 3.06303 0.69370 2.85999 -1.30821 -1.34381 0.82248 2.93746 2.73826 -1.37864 0.73634 1.03313 -1.09192 -3.09575 -3.13511 1.02303 -0.98080 -1.04252 3.11562 1.11178 0.74253 -2.47913 -1.40545 1.65607 2.89029 -0.33137 -0.68622 2.53845 1.45436 -1.60415 -2.86078 0.36390 -3.08536 -0.97053 1.01674 0.99490 3.10973 -1.18618 -1.07890 1.03594 3.02321 3.11253 -1.10719 1.01936 -1.08073 0.98274 3.10928 0.97692 3.04039 -1.11625 0.93939 3.03352 -1.18039 -1.16072 0.93341 3.00269 3.10516 -1.08389 0.98539 -3.12916 -1.04439 1.06919 1.06050 -3.13791 -1.02433 -1.08092 1.00385 3.11743 3.12069 1.02111 -1.08245 -1.00611 -3.10569 1.07393 1.14166 -0.95792 -3.06148 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00009 0.00001 -0.00004 0.00005 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00005 0.00003 0.00001 0.00008 -0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 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 0.00003 0.00007 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 0.00006 -0.00001 0.00003 0.00009 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00020 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00010 -0.00017 0.00004 0.00003 -0.00001 -0.00006 -0.00001 0.00004 0.00006 -0.00002 0.00004 -0.00005 0.00004 -0.00001 -0.00004 0.00003 0.00005 0.00004 -0.00004 -0.00004 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0.00009 0.00066 0.00062 0.00058 0.00056 0.00052 0.00047 0.00055 0.00051 0.00046 0.00025 0.00022 0.00022 0.00020 0.00017 0.00018 0.00022 0.00019 0.00020 0.00008 -0.00023 0.00000 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00017 -0.00006 -0.00006 0.00007 0.00003 0.00006 0.00005 0.00000 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00010 0.00015 0.00001 0.00001 0.00008 0.00003 0.00006 0.00005 0.00001 0.00002 0.00000 0.00000 0.00016 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00009 -0.00022 0.00003 0.00021 0.00013 -0.00004 0.00010 0.00013 -0.00028 -0.00013 0.00013 0.00003 0.00014 -0.00008 0.00001 -0.00016 0.00000 0.00009 0.00014 -0.00015 0.00000 0.00010 -0.00009 -0.00003 0.00001 0.00006 0.00002 0.00006 -0.00003 0.00001 0.00003 0.00004 0.00003 0.00005 -0.00008 -0.00007 0.00034 -0.00017 0.00003 -0.00004 -0.00009 -0.00007 0.00004 -0.00008 -0.00003 0.00003 0.00005 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00007 0.00001 0.00006 -0.00010 0.00009 0.00008 -0.00001 -0.00017 -0.00004 0.00008 0.00006 -0.00014 -0.00015 -0.00010 -0.00254 -0.00250 -0.00264 0.00077 -0.00046 0.00085 -0.00038 0.00014 0.00056 0.00006 0.00048 -0.00048 0.00003 -0.00041 0.00010 0.00010 -0.00032 0.00003 -0.00039 0.00011 0.00026 0.00031 0.00005 0.00021 0.00026 0.00024 0.00039 0.00044 0.00067 0.00085 0.00078 0.00049 0.00066 0.00060 0.00060 0.00077 0.00071 -0.00100 0.00027 -0.00090 0.00037 -0.00116 0.00011 0.00032 -0.00021 0.00031 -0.00023 0.00062 0.00008 -0.00031 -0.00020 -0.00031 -0.00046 -0.00035 -0.00045 -0.00056 -0.00045 -0.00055 -0.00092 -0.00081 -0.00085 -0.00105 -0.00094 -0.00098 -0.00103 -0.00092 -0.00096 0.00035 0.00036 0.00027 0.00038 0.00039 0.00030 0.00040 0.00041 0.00032 -0.00070 -0.00065 -0.00058 -0.00069 -0.00065 -0.00057 -0.00050 -0.00045 -0.00038 -0.00193 -0.00192 -0.00188 -0.00164 -0.00164 -0.00160 -0.00184 -0.00183 -0.00180 0.00011 -0.00015 0.00001 -0.00003 0.00001 0.00008 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00022 0.00000 -0.00007 0.00010 0.00013 0.00007 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00003 0.00003 -0.00006 0.00011 0.00003 0.00001 0.00008 0.00003 0.00006 0.00006 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00008 -0.00024 0.00013 0.00004 0.00017 -0.00001 0.00009 0.00006 -0.00029 -0.00009 0.00019 0.00001 0.00017 -0.00013 0.00004 -0.00016 -0.00004 0.00012 0.00019 -0.00011 -0.00004 0.00006 -0.00010 -0.00003 0.00004 0.00007 -0.00001 0.00005 0.00001 0.00001 -0.00001 0.00009 0.00005 0.00000 -0.00005 -0.00009 0.00022 -0.00004 0.00000 -0.00003 -0.00008 -0.00008 0.00004 -0.00010 -0.00002 0.00005 0.00004 -0.00002 0.00004 -0.00002 -0.00003 0.00006 -0.00010 0.00004 0.00002 -0.00007 0.00005 0.00006 -0.00004 -0.00017 0.00001 0.00007 0.00008 -0.00042 -0.00043 -0.00032 -0.00255 -0.00247 -0.00258 0.00131 -0.00010 0.00096 -0.00045 -0.00036 0.00034 -0.00002 0.00068 -0.00062 0.00029 -0.00053 0.00039 0.00026 -0.00043 0.00017 -0.00052 0.00017 0.00026 0.00035 0.00034 0.00043 0.00052 0.00042 0.00052 0.00061 0.00034 0.00053 0.00044 0.00003 0.00022 0.00013 0.00011 0.00030 0.00021 -0.00150 -0.00004 -0.00130 0.00017 -0.00152 -0.00006 0.00072 -0.00024 0.00079 -0.00016 0.00094 -0.00002 -0.00005 0.00007 -0.00004 -0.00016 -0.00005 -0.00015 -0.00036 -0.00024 -0.00034 0.00023 0.00028 0.00027 0.00006 0.00011 0.00010 0.00008 0.00013 0.00012 0.00046 0.00049 0.00039 0.00043 0.00046 0.00036 0.00048 0.00051 0.00041 -0.00003 -0.00003 -0.00001 -0.00013 -0.00013 -0.00010 0.00005 0.00005 0.00008 -0.00168 -0.00170 -0.00166 -0.00144 -0.00146 -0.00142 -0.00162 -0.00164 -0.00160 3.61940 3.63390 2.37329 2.37771 2.37290 2.66800 2.65482 1.93799 2.66350 2.65665 1.93777 2.96670 3.01655 2.90875 2.91515 2.93180 2.08820 2.90750 2.08800 2.09561 2.92515 2.09188 2.08806 2.08916 2.08191 2.08415 2.90541 2.90967 2.09067 2.08752 2.08839 2.09131 2.09376 2.08781 2.08800 2.09061 2.08556 2.08974 1.73147 2.22713 2.03647 2.01931 2.22402 2.03782 2.01824 1.99240 1.94277 1.89355 1.80659 1.83920 1.98822 1.96101 1.89144 1.84267 1.99697 1.84575 1.91935 2.02489 1.84721 1.88017 1.91257 1.91573 1.87708 2.02610 1.86577 1.89582 1.89340 1.92553 1.84822 2.08969 2.15146 2.03939 2.08677 2.15650 2.03703 1.89832 1.93580 1.96747 1.87921 1.88748 1.89298 1.96432 1.85345 1.83962 1.96426 1.92405 1.91273 1.95174 1.91401 1.96312 1.88787 1.88127 1.86217 2.14724 2.14453 1.99122 1.92048 1.95724 1.92993 1.87413 1.88813 1.89174 1.91940 1.94314 1.93618 1.89378 1.88170 1.88795 -2.59352 1.46585 -0.58992 1.30921 -2.81739 -0.78856 -3.07232 0.14495 0.04279 -3.02313 -3.13164 0.03099 0.03622 -3.08434 3.00241 -0.21786 -0.05034 3.01258 -3.11170 0.00890 -0.05809 3.06250 0.69387 2.86026 -1.30786 -1.34347 0.82292 2.93799 2.73868 -1.37812 0.73695 1.03347 -1.09138 -3.09531 -3.13508 1.02325 -0.98067 -1.04241 3.11592 1.11200 0.74103 -2.47917 -1.40675 1.65624 2.88877 -0.33143 -0.68550 2.53822 1.45516 -1.60431 -2.85984 0.36388 -3.08542 -0.97046 1.01670 0.99473 3.10969 -1.18633 -1.07926 1.03570 3.02286 3.11276 -1.10691 1.01963 -1.08067 0.98285 3.10938 0.97700 3.04052 -1.11613 0.93985 3.03401 -1.18000 -1.16029 0.93386 3.00305 3.10565 -1.08338 0.98580 -3.12920 -1.04442 1.06919 1.06037 -3.13804 -1.02443 -1.08087 1.00390 3.11751 3.11901 1.01941 -1.08411 -1.00755 -3.10715 1.07251 1.14004 -0.95956 -3.06308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000017 0.009931 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.015507e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 8 14 11 12 16 11 16 31 12 16 32 8 9 11 12 10 19 13 20 21 15 22 23 24 25 26 17 18 27 28 29 30 33 34 35 36 37 38 1.9152 1.9231 1.2559 1.2582 1.2557 1.4118 1.4049 1.0255 1.4095 1.4058 1.0254 1.57 1.5963 1.5393 1.5426 1.5514 1.105 1.5386 1.1049 1.1089 1.5479 1.107 1.1049 1.1055 1.1017 1.1029 1.5375 1.5397 1.1063 1.1047 1.1051 1.1067 1.1079 1.1048 1.1049 1.1063 1.1036 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 11 11 16 12 12 16 8 8 8 9 9 11 1 1 1 7 7 10 7 7 7 13 13 20 8 8 8 15 15 22 2 2 5 3 3 6 9 9 9 24 24 25 1 1 1 17 17 18 10 10 10 28 28 29 4 4 5 14 14 14 33 33 34 14 14 14 36 36 37 1 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 16 31 31 16 32 32 9 11 12 11 12 12 7 10 19 10 19 19 13 20 21 20 21 21 15 22 23 22 23 23 5 7 7 6 7 7 24 25 26 25 26 26 17 18 27 18 27 27 28 29 30 29 30 30 5 6 6 33 34 35 34 35 35 36 37 38 37 38 38 99.2081 127.6039 116.6838 115.6969 127.4261 116.7585 115.6378 114.1607 111.3262 108.4851 103.5076 105.3682 113.917 112.3519 108.3677 105.5935 114.4229 105.7426 109.9702 116.0078 105.845 107.7237 109.5916 109.7654 107.5421 116.0757 106.9072 108.6246 108.4807 110.3301 105.8967 119.7282 123.2652 116.8488 119.5604 123.5575 116.7129 108.766 110.9079 112.7245 107.6709 108.1478 108.465 112.5344 106.1971 105.4024 112.5455 110.2446 109.5962 111.8239 109.6704 112.4795 108.1643 107.7862 106.6955 123.0254 122.8739 114.0899 110.0319 112.1475 110.5745 107.3786 108.1861 108.3857 109.9697 111.3357 110.9447 108.5054 107.8092 108.1673 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 8 8 8 16 16 31 31 11 11 31 31 16 16 32 32 12 12 32 32 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 1 1 1 7 7 7 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 1 18 18 18 27 27 27 1 1 1 17 17 17 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 10 19 17 18 27 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 10 19 1 10 19 1 10 19 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 3 6 3 6 3 6 15 22 23 15 22 23 15 22 23 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -148.5737 84.0113 -33.7818 75.1582 -161.2831 -45.0334 -176.106 8.3111 2.3965 -173.1864 -179.4089 1.7561 2.0759 -176.7591 172.0609 -12.499 -2.854 172.5861 -178.3022 0.5348 -3.3385 175.4985 39.7461 163.8655 -74.9551 -76.9946 47.1248 168.3042 156.8905 -78.9902 42.1893 59.194 -62.5623 -177.3735 -179.6283 58.6154 -56.1958 -59.732 178.5117 63.7005 42.5441 -142.0437 -80.5262 94.886 165.6016 -18.9862 -39.3174 145.4427 83.3289 -91.911 -163.9104 20.8497 -176.7783 -55.6071 58.2551 57.0033 178.1746 -67.9633 -61.8165 59.3548 173.2169 178.3347 -63.437 58.405 -61.9215 56.3068 178.1488 55.9735 174.2017 -63.9563 53.8229 173.8077 -67.6311 -66.5045 53.4803 172.0415 177.9128 -62.1024 56.4588 -179.2879 -59.8392 61.2601 60.7623 -179.789 -58.6897 -61.9324 57.5164 178.6156 178.8022 58.5054 -62.0201 -57.6461 -177.9429 61.5316 65.4121 -54.8847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 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3.663483 1.411806 2.845186 1.539279 2.567523 2.462794 2.995838 0.000000 4.220785 3.755300 1.258246 3.659493 2.840549 1.409465 1.542577 2.525923 2.496567 3.261797 2.583447 0.000000 3.612308 4.567134 3.130099 5.913899 4.683995 4.036018 2.658802 3.228621 1.538575 4.748740 3.900087 3.038448 0.000000 1.923058 5.084046 5.148190 8.463570 6.541085 6.568297 4.285883 2.923197 4.578465 3.541480 5.191924 5.226370 4.451511 0.000000 4.280463 4.071377 3.344804 5.192892 4.033221 3.737852 3.179875 2.629431 4.745761 1.547917 3.517784 3.097663 5.409459 4.845844 0.000000 5.762533 3.634959 3.631172 1.255679 1.404871 1.405824 2.981053 4.322552 3.711940 4.595260 2.527330 2.524153 4.822403 7.210825 4.222064 0.000000 2.885888 5.956534 4.898489 8.758502 7.069890 6.658632 4.601687 3.487264 4.586198 4.441031 5.813425 5.258890 3.945067 1.537511 5.501890 7.517654 0.000000 2.778593 5.862256 6.664098 9.711549 7.638870 7.953867 5.558410 4.257433 5.711903 4.700058 6.239404 6.655008 5.641976 1.539673 6.103084 8.465696 2.559264 0.000000 2.454987 4.030563 2.410973 6.035535 4.528889 3.935937 2.151135 1.104990 2.968952 2.190592 3.475181 2.555433 3.002090 2.779959 2.907825 4.812564 2.903445 4.287052 0.000000 2.696130 2.795360 4.166377 5.518913 3.653188 4.214505 2.175345 2.869353 1.104921 4.192896 2.609456 3.438678 2.174426 4.319524 5.184149 4.397186 4.529132 5.212376 3.385917 0.000000 4.195303 3.392683 3.567390 4.214673 2.981560 3.037570 2.203563 3.581799 1.108949 4.804078 2.618489 2.724732 2.179667 5.683545 5.311083 3.238886 5.668630 6.790762 3.925204 1.785846 0.000000 2.895762 4.076399 4.313118 6.825618 5.096253 5.217676 3.543261 2.151976 4.795973 1.106969 4.028026 4.167136 5.296875 3.032714 2.169731 5.690394 4.067601 4.079792 2.478830 4.858970 5.679673 0.000000 2.947284 2.561867 4.465054 5.679464 3.731866 4.547063 2.921749 2.173140 4.268282 1.104939 2.721206 3.821016 5.247490 4.023484 2.192119 4.600959 5.127961 4.930212 3.088766 4.222797 4.939949 1.765307 0.000000 4.299414 5.185940 4.139033 6.487547 5.333192 4.827153 3.589682 4.234220 2.164203 5.767978 4.625843 4.009444 1.105520 5.144398 6.485732 5.489087 4.540694 6.156808 4.064820 2.506490 2.472183 6.302515 6.179011 0.000000 3.025413 4.787422 3.393143 6.710985 5.286443 4.708536 2.953424 2.947488 2.188791 4.475521 4.286064 3.495872 1.101713 3.500910 5.305688 5.546618 2.860844 4.684174 2.548815 2.500886 3.099445 4.807336 5.056723 1.781957 0.000000 4.393071 5.171764 2.504950 5.685629 4.852542 3.652819 2.943426 3.587548 2.212353 4.990986 4.292313 2.727094 1.102867 5.038146 5.352182 4.673603 4.386518 6.361190 3.141072 3.112529 2.581774 5.566393 5.628940 1.788295 1.788787 0.000000 2.460125 5.231260 5.021643 8.390890 6.557421 6.489249 4.402379 2.868662 5.040343 3.034562 5.276302 5.170898 5.011093 1.106320 4.198952 7.162103 2.182901 2.176493 2.676723 4.925739 6.120236 2.270184 3.634425 5.845253 4.131588 5.433516 0.000000 4.624295 4.885817 2.832993 5.545292 4.659549 3.784077 3.464251 2.877253 4.908920 2.210805 4.176638 3.014881 5.275001 4.875566 1.104659 4.588990 5.254047 6.251962 2.721690 5.495430 5.504574 2.574699 3.120243 6.378121 5.124538 5.036454 4.192218 0.000000 4.994387 4.704531 4.395414 5.846237 4.768639 4.670882 4.213141 3.560504 5.788651 2.183771 4.334277 4.173092 6.488957 5.423789 1.105086 5.002197 6.222557 6.537615 3.867340 6.144435 6.345241 2.457905 2.540640 7.561887 6.332114 6.450801 4.634201 1.789581 0.000000 4.727122 3.766273 3.222354 4.133744 3.193909 2.939816 2.966614 2.990165 4.541782 2.220518 3.028456 2.688311 5.382893 5.604550 1.106659 3.246566 6.200843 6.877622 3.398500 5.067254 4.887830 3.108989 2.548350 6.413901 5.502893 5.272618 5.097413 1.786567 1.774425 0.000000 5.516511 2.501543 5.111517 2.537430 1.025536 3.277493 3.437589 4.586185 4.092150 4.669353 2.084536 3.864647 5.553978 7.250793 4.730681 2.067566 7.893678 8.229954 5.439395 4.269964 3.699147 5.739436 4.191690 6.112049 6.160138 5.796793 7.275785 5.473186 5.315785 3.869271 0.000000 6.269780 5.117571 2.498791 2.535069 3.276275 1.025412 3.437468 4.556282 4.102872 4.966373 3.868959 2.083143 4.593611 7.292153 4.273397 2.067673 7.245157 8.733231 4.563114 5.099373 3.789763 5.917296 5.406774 5.342514 5.288335 3.989800 7.164177 4.118893 5.146561 3.485820 4.107148 0.000000 3.870374 6.979831 5.639384 9.711975 8.082377 7.554754 5.612449 4.414796 5.663189 5.171363 6.840301 6.145515 4.929341 2.181395 6.131563 8.480155 1.107937 2.818957 3.740425 5.636279 6.735626 4.620448 5.910139 5.489845 3.843717 5.255152 2.536424 5.778929 6.748655 6.931685 8.917686 8.071982 0.000000 3.101154 5.787402 3.916143 8.034499 6.552583 5.835502 4.043353 3.075619 4.102930 4.126984 5.416621 4.432367 3.337260 2.205730 4.954998 6.821281 1.104792 3.528891 2.231250 4.309328 5.136466 3.920717 4.961271 4.075170 2.332421 3.552791 2.538580 4.559653 5.771629 5.585257 7.452448 6.330953 1.783057 0.000000 3.090074 6.116781 5.353689 9.008867 7.287575 6.976588 4.856880 3.996740 4.473736 5.153946 6.026758 5.621617 3.702271 2.186042 6.290716 7.778147 1.104911 2.809674 3.534468 4.286170 5.509185 4.913946 5.725936 4.043463 2.619568 4.301535 3.102257 6.102971 7.080144 6.875893 8.079266 7.589926 1.792343 1.792049 0.000000 3.788498 6.905990 7.259772 10.605692 8.603127 8.747035 6.439321 5.066449 6.617170 5.422716 7.220500 7.404260 6.379234 2.181261 6.712629 9.355927 2.793265 1.106283 4.919897 6.198285 7.713737 4.659942 5.759452 6.889681 5.349554 7.006664 2.550095 6.740316 7.077912 7.577712 9.232379 9.463369 2.598374 3.815172 3.131803 0.000000 2.936374 5.630265 7.085784 9.734255 7.573298 8.152126 5.747446 4.431004 6.069647 4.577382 6.181592 6.935662 6.255994 2.196602 6.023461 8.516232 3.520702 1.103630 4.683575 5.492806 7.108444 3.918852 4.595126 6.814683 5.394272 7.004110 2.501391 6.339974 6.317434 6.795419 8.058977 8.986446 3.819094 4.378390 3.832256 1.793568 0.000000 2.965671 5.989183 7.034398 9.934705 7.825497 8.232227 5.772269 4.683251 5.629474 5.365366 6.420158 6.960214 5.504922 2.193340 6.819261 8.695224 2.838647 1.105839 4.756442 4.996657 6.664288 4.910236 5.519178 5.830884 4.577006 6.340840 3.101050 6.991026 7.348634 7.487019 8.384229 9.038527 3.211019 3.851660 2.639460 1.787477 1.789392 0.000000 0.6848026 0.2410622 0.2322564 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10620 LenP2D= 33884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.38D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1200.83514657647 -1200.98263180408 -0.147485227610 -1201.16052200229 -0.177890198215 -1200.06615335717 1.094368645121 -1201.33994000406 -1.273786646893 -1201.41328666036 -0.073346656296 -1201.41598239343 -0.002695733075 -1201.41626036885 -0.000277975414 -1201.41630279062 -0.000042421774 -1201.41630486551 -0.000002074890 -1201.41638510663 -0.000080241114 -1201.41638551324 -0.000000406616 -1201.41638533285 0.000000180396 -1201.41638556744 -0.000000234591 -1201.41638558086 -0.000000013421 -1201.41638558098 -0.000000000121 -1201.41638558111 -0.000000000131 -1201.41638558115 -0.000000000041 -1201.41638558 18 1.197969350110e+03 -6.122783574252e+03 2.072544826847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97875591e-01 4.82504633e-01 2.58881266e-02 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005365309 -0.025457272 -0.021810770 -0.005887124 -0.034701488 0.005136093 0.000395546 0.038382146 -0.005066098 0.036027159 -0.006750498 0.001863534 0.003492037 -0.007156133 0.000496744 0.003591090 0.007755215 0.000273351 -0.010540747 -0.006417301 0.004905900 0.011938350 0.001387141 0.020755841 0.019596007 0.005492818 -0.016905033 -0.000128733 0.004275959 0.004296476 0.005088362 0.024187536 -0.003143571 -0.004262097 -0.025076171 -0.011154656 -0.005081189 0.008697189 -0.022923661 -0.025767474 0.012124773 0.004789037 -0.010830082 -0.001784251 0.036791747 -0.012947029 0.001086309 -0.000834683 -0.012739539 0.008184600 0.006126234 -0.002834698 -0.004982770 -0.004979269 0.001695310 0.005792902 -0.003666305 -0.008610261 -0.004513265 0.007129691 0.008088298 -0.001694083 -0.000973073 -0.008985997 0.000300850 -0.000963015 -0.000250401 -0.007295872 -0.003217535 -0.001379156 -0.000324771 -0.007339403 -0.004927196 0.001062126 0.004523346 0.002197809 0.003927111 0.005066735 0.004931367 0.000191650 0.007598581 0.006512382 0.003204589 -0.006967771 -0.001617263 -0.003294085 0.008570449 0.008539457 0.003415027 -0.005924366 0.004947959 -0.006722378 0.000391533 0.007096726 0.004234397 0.001007790 -0.007316763 0.002284018 0.002911150 0.006577178 0.004281043 0.001876428 0.001861137 -0.001173903 -0.005833973 -0.004426899 0.003027410 0.003783932 0.001963708 -0.006029444 0.000036889 -0.000641923 0.000078873 -0.006628300 0.038382146 0.010717873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1201.46295451261 -1201.46297773391 -0.000023221301 -1201.46297770041 0.000000033506 -1201.46297477819 0.000002922218 -1201.46297881336 -0.000004035173 -1201.46297879307 0.000000020290 -1201.46297886171 -0.000000068639 -1201.46297886996 -0.000000008254 -1201.46297887040 -0.000000000436 -1201.46297887040 -0.000000000005 -1201.46297887040 0.000000000005 -1201.46297887 11 1.196481877498e+03 -6.016328618708e+03 2.020133328254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -88.067208 -18.779361 -18.779184 -18.776987 -14.077142 -14.076175 -10.075783 -10.046865 -10.044487 -9.968082 -9.945076 -9.936287 -9.925607 -9.902999 -9.893272 -9.892549 -9.892468 -9.890607 -7.667918 -5.691303 -5.686818 -5.676782 -1.017718 -0.991206 -0.988590 -0.903111 -0.866026 -0.782661 -0.738979 -0.713422 -0.675365 -0.657750 -0.637381 -0.624888 -0.616947 -0.590799 -0.577445 -0.555667 -0.529883 -0.516811 -0.495989 -0.471113 -0.456155 -0.426718 -0.421940 -0.416388 -0.413483 -0.407529 -0.396572 -0.392642 -0.384172 -0.377668 -0.376273 -0.369984 -0.359904 -0.354328 -0.346859 -0.344809 -0.331439 -0.325049 -0.317580 -0.310922 -0.309760 -0.301029 -0.294018 -0.290476 -0.274261 -0.269093 -0.268469 -0.260160 -0.247508 -0.228677 -0.184485 -0.100113 -0.067408 -0.012490 0.003489 0.018893 0.039082 0.058753 0.070942 0.072889 0.084554 0.087652 0.100690 0.109718 0.115831 0.119678 0.120505 0.126390 0.132726 0.139471 0.140182 0.142693 0.151446 0.154820 0.156935 0.164576 0.168201 0.171218 0.177155 0.178720 0.181589 0.188915 0.199018 0.201179 0.206034 0.207107 0.213047 0.228852 0.240057 0.243789 0.249471 0.266426 0.270943 0.277778 0.279862 0.285887 0.290876 0.307831 0.314533 0.317527 0.321920 0.330866 0.339451 0.345727 0.351600 0.361855 0.366224 0.369766 0.381408 0.390249 0.411311 0.416170 0.429851 0.434483 0.449639 0.455277 0.463900 0.468558 0.478994 0.483761 0.486139 0.494609 0.511247 0.536667 0.540867 0.555969 0.560338 0.573743 0.580020 0.586059 0.594174 0.640651 0.655918 0.681593 0.693612 0.713138 0.748642 0.756364 0.770777 0.777716 0.800178 0.811265 0.817531 0.832530 0.860803 0.867055 0.878780 0.882594 0.897907 0.921187 0.930700 0.949628 0.953610 0.964445 0.973644 0.998273 1.030211 1.030816 1.042035 1.060936 1.085873 1.091080 1.106721 1.108914 1.124018 1.139669 1.146622 1.162486 1.169840 1.181387 1.183796 1.206837 1.223461 1.245617 1.281797 1.315899 1.358251 1.395765 1.408608 1.451323 1.496093 1.618532 1.735351 1.780325 5.192192 5.229771 5.346659 7.489485 22.316374 22.400816 22.479273 22.495488 22.540501 22.599285 22.610172 22.628795 22.641148 22.653437 22.680046 22.687750 31.442080 31.462850 41.501540 41.545708 41.568496 191.735593 121.096137 29.117454 29.116393 29.116425 22.042864 22.043005 15.958963 15.956056 15.955925 15.956847 15.958844 15.959965 15.957542 15.957576 15.956921 15.957126 15.956937 15.956308 18.393179 17.453207 17.460286 17.473172 2.286084 2.551949 2.591430 2.350382 2.213601 1.494380 1.492116 1.369267 1.556324 1.651643 1.863350 1.360701 1.872119 1.743022 1.405826 1.336204 1.461065 1.463350 1.547588 1.529651 1.367335 1.130320 1.215172 1.071135 2.097712 1.798298 1.300387 2.393853 1.389855 1.816357 1.137921 1.139107 1.343347 1.326023 1.304263 1.097938 1.436603 1.186699 1.132362 1.210485 1.166002 1.338490 1.266529 1.582191 2.084582 2.340284 2.217345 1.867521 2.182791 2.456061 1.902786 2.244275 2.224881 2.342093 1.862825 2.254034 1.477175 1.427474 1.318124 1.149323 1.409064 1.102149 1.259492 1.188898 1.561627 1.739443 1.567901 1.228134 1.791988 1.302535 1.439030 1.730641 1.183215 1.266377 1.083285 1.212422 1.177150 1.298145 1.341179 1.349551 1.158895 1.487208 1.290924 1.397801 1.335120 1.289745 1.641004 1.501453 1.658336 1.502858 1.473600 1.566414 1.331686 1.311121 1.482328 1.927445 1.703867 1.852336 1.610014 1.684542 1.266679 1.678745 1.673417 1.530751 1.571376 2.092257 2.133626 2.022807 2.193540 2.123814 2.392149 2.623008 2.841321 2.562653 2.666080 2.567420 2.529634 2.152710 2.571860 2.097575 2.657335 2.429843 2.187327 2.261071 2.052867 2.212391 2.242926 2.133393 2.222387 2.123397 2.195209 2.321035 2.396519 2.426859 2.547973 2.440820 2.702890 2.609946 2.684403 2.673523 2.807822 2.574296 2.867351 2.617978 2.649871 2.689208 2.816798 2.741711 2.974525 3.003145 2.890971 3.070890 2.946479 2.823565 2.937565 3.019338 2.964534 2.858268 2.718537 2.860524 2.731949 2.737274 2.799572 2.850989 2.748363 2.683464 2.648934 2.753888 2.789233 2.844908 2.790896 2.855528 2.745696 2.834049 2.681131 3.059321 2.991512 3.012464 3.319148 3.400124 3.571427 5.072919 5.240415 5.292510 13.887429 13.836894 13.864306 29.751657 57.398647 57.406591 57.399699 57.411190 57.411585 57.410531 57.400201 57.396041 57.376761 57.373770 57.390079 57.387921 80.073913 80.075488 105.846376 105.840752 105.839482 495.264887 1.196481877498D+03 PT5540.300S 2017-05-12T20:47:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.271964 -0.156628 -0.184745 -0.209940 -0.362949 -0.361279 0.099744 -0.606585 -0.432663 -0.341399 0.159737 0.130454 -0.726911 -0.355758 -0.754788 0.131524 -0.664799 -0.700969 0.319394 0.282675 0.218286 0.209582 0.259752 0.224196 0.249211 0.248057 0.259309 0.263419 0.224137 0.226175 0.365316 0.362393 0.214691 0.229588 0.234068 0.215278 0.238540 0.221923 0.00000 -14.07617 -10.07578 -10.04686 -10.04449 -9.96808 -9.94508 -9.93629 -9.92561 -9.90300 -9.89327 -9.89255 -9.89247 -9.89061 -7.66792 -5.69130 -5.68682 -5.67678 -1.01772 -0.99121 -0.98859 -0.90311 -0.86603 -0.78266 -0.73898 -0.71342 -0.67536 -0.65775 -0.63738 -0.62489 -0.61695 -0.59080 -0.57745 -0.55567 -0.52988 -0.51681 -0.49599 -0.47111 -0.45615 -0.42672 -0.42194 -0.41639 -0.41348 -0.40753 -0.39657 -0.39264 -0.38417 -0.37767 -0.37627 -0.36998 -0.35990 -0.35433 -0.34686 -0.34481 -0.33144 -0.32505 -0.31758 -0.31092 -0.30976 -0.30103 -0.29402 -0.29048 -0.27426 -0.26909 -0.26847 -0.26016 -0.24751 -0.22868 -0.18448 -0.10011 -0.06741 -0.01249 0.00349 0.01889 0.03908 0.05875 0.07094 0.07289 0.08455 0.08765 0.10069 0.10972 0.11583 0.11968 0.12051 0.12639 0.13273 0.13947 0.14018 0.14269 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0.06056 0.19952 0.10174 0.14977 0.02928 0.00539 0.04574 -0.02792 -0.00261 0.06358 -0.07847 -0.01122 -0.01270 -0.00889 -0.02895 -0.07694 0.00319 -0.01315 0.03617 -0.12681 0.03249 0.02935 0.00637 0.01739 -0.00513 0.00085 0.00015 0.00102 -0.00166 -0.00205 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74107 1.22730 0.97851 1.00754 1.07103 0.89451 1.78785 1.79914 1.80728 0.21288 0.21144 0.20993 0.55994 0.70090 0.80779 0.32706 0.64091 0.83061 1.13254 0.85910 0.97772 0.86215 1.26116 1.10055 1.00828 0.39379 0.23874 0.35874 1.13253 0.85912 0.97436 0.86806 1.27755 1.08182 1.01500 0.41564 0.23469 0.35905 1.13254 0.85915 0.97833 0.84972 1.02394 1.30927 1.04073 0.21048 0.43942 0.37639 1.15918 0.83103 0.83167 0.72443 0.98118 0.98987 1.15300 0.06040 0.17525 0.47274 1.15918 0.83102 0.82966 0.73333 0.98277 0.98761 1.15492 0.06979 0.16259 0.47372 1.17435 0.81383 0.72247 0.58305 0.87516 0.83601 0.87872 0.01502 -0.07007 0.06871 1.17443 0.81402 0.70585 0.81128 0.80220 0.91121 0.85576 0.10331 0.23357 0.13475 1.17434 0.81410 0.72478 0.65546 0.92596 0.92286 0.78834 0.15444 0.15652 0.07559 1.17430 0.81416 0.72301 0.61856 0.90136 0.91938 0.83369 0.13172 0.17037 0.04585 1.17457 0.81388 0.79156 0.27547 0.83567 0.90984 0.72224 0.05951 0.09454 0.15666 1.17457 0.81387 0.79109 0.27819 0.84101 0.90127 0.72244 0.06918 0.08396 0.15666 1.17421 0.81429 0.72141 0.71620 0.92269 0.88469 0.91068 0.21546 0.16187 0.19677 1.17444 0.81414 0.71801 0.69508 0.80494 0.84817 0.91169 0.08266 0.07376 0.20128 1.17424 0.81434 0.72284 0.70547 0.88970 0.91414 0.90347 0.17821 0.20005 0.19539 1.17446 0.81443 0.79561 0.13261 0.87473 0.85066 0.77885 0.06238 0.21788 0.15183 1.17427 0.81434 0.72611 0.67076 0.91931 0.87717 0.90599 0.22086 0.13525 0.19080 1.17425 0.81434 0.72397 0.69373 0.87190 0.90624 0.92830 0.14531 0.19044 0.22040 0.50908 0.19077 0.50696 0.22673 0.51429 0.27346 0.51389 0.28022 0.51058 0.23532 0.50916 0.27080 0.51220 0.22434 0.50969 0.24589 0.51450 0.24242 0.50939 0.25694 0.50981 0.26592 0.51523 0.27494 0.48003 0.15338 0.48000 0.15566 0.50833 0.27990 0.51194 0.26277 0.50824 0.26940 0.50886 0.27858 0.50879 0.25210 0.50836 0.26948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.184304 -0.192763 -0.217822 -0.219955 -0.378758 -0.384592 0.102743 -0.546374 -0.392380 -0.332394 0.166068 0.167737 -0.718279 -0.324170 -0.697849 0.146554 -0.634861 -0.668869 0.300152 0.266309 0.212247 0.205889 0.254095 0.220043 0.263460 0.244427 0.243081 0.233665 0.224265 0.209832 0.366592 0.364344 0.211776 0.225291 0.222354 0.212563 0.239113 0.222163 0.00000 -6.31932004e-01 5.67520670e-01 -2.49987587e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6062 1.4425 -0.0064 2.1589 -119.5442 -126.6671 -111.1442 -3.6370 -2.5981 -0.8523 -0.4257 -7.5486 7.9743 -3.6370 -2.5981 -0.8523 -55.2739 -11.8700 -0.6468 51.6895 8.2490 0.0030 27.7869 -4.1057 -0.1092 -0.5326 -5098.9479 -1161.7164 -1106.4723 -18.0835 -126.0360 -41.2784 51.2291 -93.0355 49.8782 -867.0423 -974.0974 -370.8813 24.9836 -29.3196 -7.0135 0 -1201.4629789 6.173E-9 2.226E-5 -0.3164858,-5.612224,5.9287098,-2.7040148,-1.9315938,-0.6336342 C01 [X(C12H20N2O3S1)] -0.631932 0.5675207 -0.0024999 @ -0.000020569 -0.000017392 -0.000000369 -0.000037861 -0.000014371 0.000044661 0.000007863 -0.000004795 0.000036404 0.000013678 0.000004717 0.000020651 0.000023317 0.000019105 0.000031057 -0.000020814 0.000010494 0.000022917 -0.000030386 -0.000012821 0.000064301 0.000069254 -0.000013307 -0.000072112 0.000010763 -0.000005064 0.000007070 0.000035112 0.000022158 0.000030059 -0.000048623 0.000018216 -0.000061019 0.000031949 0.000023832 -0.000035427 -0.000008524 -0.000041136 -0.000016922 0.000060076 -0.000006564 -0.000030963 -0.000002361 0.000017285 -0.000014676 0.000010250 -0.000016189 -0.000051866 -0.000003839 -0.000026201 0.000007275 -0.000036244 -0.000018204 0.000015063 -0.000038209 0.000017038 -0.000010815 -0.000019467 -0.000008259 0.000019013 -0.000003334 -0.000000490 -0.000002722 -0.000014517 0.000005875 -0.000002538 0.000006427 -0.000010318 0.000006964 -0.000000278 -0.000013029 -0.000014423 0.000004474 -0.000000010 -0.000005370 -0.000007163 0.000006457 -0.000009460 -0.000006572 0.000010339 0.000014356 -0.000000752 0.000018095 -0.000006807 -0.000000326 -0.000000958 0.000015446 0.000008325 0.000005640 -0.000009209 -0.000001408 -0.000007489 0.000008908 0.000009586 0.000006235 -0.000002865 -0.000013143 0.000012592 -0.000004389 0.000020207 -0.000001299 0.000001198 -0.000005894 -0.000000186 -0.000009863 -0.000010357 0.000005760 0.000013964 0.000011427 0.000002557 0.000006371 0.000007932 0.000011686 -0.000003864 252.20499999999987 AuxInfo=1/0/N:15,13,17,18,10,9,14,8,11,12,16,7,5,6,2,3,4,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:38SO1O1O1NNCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s2s5s7;s3s6s7;s9;s1;s10;s4s5s6;s14;s14;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s15;s15;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000048779 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:15,13,17,18,10,9,14,8,11,12,16,7,5,6,2,3,4,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:38SO1O1O1NNCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s2s5s7;s3s6s7;s9;s1;s10;s4s5s6;s14;s14;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s15;s15;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31154.inp" -scrdir="/scratch/" chk=000048779-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 000048779 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000095 0.085952 0.021657 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.467132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.2503764498 228 524 228 73 73 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:15,13,17,18,10,9,14,8,11,12,16,7,5,6,2,3,4,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:38SO1O1O1NNCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s2s5s7;s3s6s7;s9;s1;s10;s4s5s6;s14;s14;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s15;s15;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.251102 0.000000 4.591824 4.847952 0.000000 7.000082 4.646414 4.640537 0.000000 4.897278 2.308443 4.090427 2.339501 0.000000 5.392582 4.096066 2.306428 2.338677 2.358447 0.000000 2.901766 2.463198 2.471544 4.234225 2.515063 2.514128 0.000000 1.915248 2.968807 2.895848 5.566923 3.765844 3.747035 1.570028 0.000000 3.162980 3.120972 3.189880 4.848968 3.290901 3.292333 1.596286 2.657950 0.000000 2.819130 3.207677 3.645352 5.732845 3.999678 4.206105 2.624101 1.551371 4.034397 0.000000 3.495674 1.255882 3.755860 3.663483 1.411805 2.845187 1.539279 2.567523 2.462794 2.995837 0.000000 4.220786 3.755300 1.258246 3.659493 2.840549 1.409466 1.542578 2.525923 2.496567 3.261797 2.583447 0.000000 3.612308 4.567135 3.130100 5.913899 4.683996 4.036019 2.658803 3.228622 1.538575 4.748740 3.900087 3.038449 0.000000 1.923058 5.084046 5.148191 8.463570 6.541084 6.568298 4.285883 2.923197 4.578466 3.541480 5.191924 5.226370 4.451512 0.000000 4.280464 4.071377 3.344804 5.192892 4.033221 3.737852 3.179875 2.629430 4.745762 1.547917 3.517784 3.097663 5.409459 4.845844 0.000000 5.762534 3.634959 3.631172 1.255679 1.404871 1.405824 2.981054 4.322552 3.711940 4.595260 2.527330 2.524153 4.822404 7.210826 4.222064 0.000000 2.885887 5.956534 4.898489 8.758502 7.069890 6.658632 4.601687 3.487263 4.586198 4.441030 5.813425 5.258890 3.945067 1.537511 5.501890 7.517653 0.000000 2.778593 5.862257 6.664098 9.711549 7.638870 7.953868 5.558410 4.257433 5.711903 4.700058 6.239404 6.655008 5.641976 1.539673 6.103084 8.465697 2.559264 0.000000 2.454988 4.030563 2.410973 6.035534 4.528888 3.935937 2.151135 1.104990 2.968953 2.190592 3.475181 2.555432 3.002090 2.779960 2.907824 4.812564 2.903445 4.287053 0.000000 2.696130 2.795360 4.166377 5.518913 3.653188 4.214505 2.175344 2.869353 1.104921 4.192896 2.609457 3.438678 2.174426 4.319524 5.184149 4.397186 4.529131 5.212377 3.385918 0.000000 4.195304 3.392683 3.567390 4.214672 2.981560 3.037570 2.203563 3.581799 1.108949 4.804078 2.618489 2.724732 2.179668 5.683546 5.311083 3.238885 5.668630 6.790763 3.925204 1.785846 0.000000 2.895762 4.076399 4.313118 6.825617 5.096253 5.217676 3.543261 2.151976 4.795974 1.106969 4.028026 4.167136 5.296875 3.032714 2.169731 5.690394 4.067600 4.079792 2.478830 4.858970 5.679673 0.000000 2.947284 2.561868 4.465055 5.679465 3.731866 4.547064 2.921750 2.173141 4.268283 1.104939 2.721207 3.821017 5.247490 4.023484 2.192119 4.600960 5.127961 4.930212 3.088767 4.222797 4.939949 1.765307 0.000000 4.299414 5.185940 4.139033 6.487547 5.333192 4.827153 3.589682 4.234220 2.164202 5.767978 4.625843 4.009445 1.105520 5.144399 6.485732 5.489087 4.540694 6.156808 4.064820 2.506490 2.472183 6.302515 6.179011 0.000000 3.025413 4.787422 3.393144 6.710984 5.286443 4.708536 2.953423 2.947488 2.188791 4.475520 4.286064 3.495872 1.101713 3.500910 5.305687 5.546618 2.860844 4.684174 2.548815 2.500885 3.099445 4.807335 5.056723 1.781956 0.000000 4.393072 5.171764 2.504950 5.685628 4.852541 3.652819 2.943426 3.587548 2.212353 4.990985 4.292313 2.727094 1.102867 5.038146 5.352181 4.673603 4.386518 6.361190 3.141072 3.112528 2.581774 5.566392 5.628940 1.788295 1.788787 0.000000 2.460125 5.231261 5.021644 8.390890 6.557421 6.489249 4.402379 2.868662 5.040344 3.034562 5.276302 5.170899 5.011093 1.106319 4.198952 7.162103 2.182900 2.176492 2.676724 4.925739 6.120237 2.270184 3.634425 5.845253 4.131588 5.433516 0.000000 4.624296 4.885817 2.832993 5.545292 4.659549 3.784078 3.464252 2.877253 4.908921 2.210806 4.176638 3.014880 5.275002 4.875567 1.104659 4.588990 5.254047 6.251962 2.721689 5.495430 5.504574 2.574700 3.120244 6.378121 5.124538 5.036453 4.192219 0.000000 4.994388 4.704532 4.395415 5.846236 4.768638 4.670882 4.213141 3.560504 5.788652 2.183772 4.334277 4.173091 6.488957 5.423790 1.105086 5.002197 6.222557 6.537615 3.867340 6.144435 6.345241 2.457906 2.540640 7.561887 6.332114 6.450801 4.634202 1.789581 0.000000 4.727123 3.766273 3.222354 4.133744 3.193909 2.939816 2.966614 2.990165 4.541782 2.220518 3.028455 2.688310 5.382893 5.604550 1.106660 3.246565 6.200843 6.877622 3.398500 5.067254 4.887829 3.108990 2.548351 6.413901 5.502892 5.272618 5.097414 1.786567 1.774426 0.000000 5.516511 2.501542 5.111517 2.537430 1.025536 3.277493 3.437589 4.586186 4.092150 4.669353 2.084535 3.864647 5.553978 7.250793 4.730681 2.067566 7.893678 8.229954 5.439395 4.269964 3.699147 5.739435 4.191690 6.112049 6.160138 5.796793 7.275785 5.473186 5.315785 3.869270 0.000000 6.269780 5.117570 2.498790 2.535069 3.276275 1.025411 3.437468 4.556282 4.102871 4.966373 3.868959 2.083143 4.593611 7.292153 4.273397 2.067673 7.245156 8.733231 4.563113 5.099373 3.789763 5.917296 5.406774 5.342514 5.288335 3.989800 7.164177 4.118893 5.146560 3.485820 4.107148 0.000000 3.870374 6.979831 5.639384 9.711975 8.082377 7.554755 5.612449 4.414796 5.663189 5.171363 6.840301 6.145515 4.929341 2.181395 6.131563 8.480155 1.107937 2.818957 3.740426 5.636278 6.735626 4.620448 5.910139 5.489845 3.843717 5.255152 2.536424 5.778929 6.748656 6.931685 8.917686 8.071982 0.000000 3.101154 5.787402 3.916143 8.034499 6.552582 5.835502 4.043353 3.075618 4.102930 4.126983 5.416621 4.432367 3.337260 2.205730 4.954998 6.821281 1.104792 3.528891 2.231250 4.309327 5.136466 3.920716 4.961271 4.075170 2.332421 3.552791 2.538579 4.559653 5.771630 5.585257 7.452448 6.330952 1.783057 0.000000 3.090074 6.116781 5.353689 9.008867 7.287575 6.976588 4.856879 3.996740 4.473736 5.153945 6.026758 5.621617 3.702270 2.186042 6.290715 7.778147 1.104912 2.809675 3.534468 4.286169 5.509185 4.913946 5.725936 4.043463 2.619568 4.301535 3.102257 6.102971 7.080144 6.875892 8.079265 7.589926 1.792343 1.792049 0.000000 3.788497 6.905990 7.259773 10.605692 8.603126 8.747036 6.439321 5.066449 6.617170 5.422716 7.220500 7.404260 6.379234 2.181261 6.712629 9.355927 2.793265 1.106282 4.919897 6.198284 7.713738 4.659942 5.759452 6.889681 5.349554 7.006664 2.550095 6.740316 7.077913 7.577712 9.232379 9.463368 2.598373 3.815171 3.131803 0.000000 2.936373 5.630265 7.085784 9.734255 7.573297 8.152126 5.747446 4.431004 6.069648 4.577382 6.181592 6.935663 6.255995 2.196602 6.023461 8.516233 3.520702 1.103630 4.683576 5.492806 7.108445 3.918852 4.595126 6.814683 5.394272 7.004111 2.501391 6.339974 6.317434 6.795419 8.058977 8.986445 3.819093 4.378390 3.832256 1.793569 0.000000 2.965670 5.989183 7.034398 9.934705 7.825497 8.232227 5.772268 4.683250 5.629475 5.365365 6.420158 6.960214 5.504922 2.193339 6.819261 8.695224 2.838646 1.105839 4.756443 4.996657 6.664288 4.910235 5.519178 5.830884 4.577006 6.340840 3.101048 6.991026 7.348634 7.487018 8.384229 9.038526 3.211018 3.851660 2.639460 1.787476 1.789392 0.000000 C12H20N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:15,13,17,18,10,9,14,8,11,12,16,7,5,6,2,3,4,1/E:(3,4)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:38SO1O1O1NNCCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s8;s2s5s7;s3s6s7;s9;s1;s10;s4s5s6;s14;s14;s8;s9;s9;s10;s10;s13;s13;s13;s14;s15;s15;s15;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6848026 0.2410622 0.2322564 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= 11628 NPrTT= 57728 LenC2= 10620 LenP2D= 33883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.38D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1200.89543824774 -1201.02156620509 -0.126127957346 -1201.20512855906 -0.183562353965 -1200.01937588361 1.185752675448 -1201.38254953091 -1.363173647308 -1201.45737493852 -0.074825407607 -1201.46226235186 -0.004887413339 -1201.46274470878 -0.000482356915 -1201.46279470631 -0.000049997536 -1201.46279880566 -0.000004099349 -1201.46299550454 -0.000196698876 -1201.46299614292 -0.000000638381 -1201.46299580914 0.000000333777 -1201.46299640987 -0.000000600730 -1201.46299645030 -0.000000040428 -1201.46299645104 -0.000000000743 -1201.46299645130 -0.000000000264 -1201.46299645130 0.000000000001 -1201.46299645134 -0.000000000034 -1201.46299645 19 1.196481669062e+03 -6.016328218925e+03 2.020133176961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790224. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.29D+02 8.91D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.69D+02 3.48D+00. 114 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.37D-01 1.06D-01. 114 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.82D-04 3.97D-03. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.44D-08 2.68D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.27D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.13D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.894 -3.743 145.546 1.161 7.321 142.562 386.923 -3.580 250.992 -0.511 47.841 276.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3151.600S 2017-05-12T21:01:24.000+02:00 -88.06722 -18.77937 -18.77919 -18.77699 -14.07714 -14.07618 -10.07579 -10.04687 -10.04449 -9.96808 -9.94508 -9.93628 -9.92562 -9.90299 -9.89327 -9.89254 -9.89246 -9.89062 -7.66793 -5.69131 -5.68682 -5.67679 -1.01772 -0.99121 -0.98859 -0.90311 -0.86603 -0.78266 -0.73898 -0.71342 -0.67537 -0.65774 -0.63738 -0.62489 -0.61695 -0.59079 -0.57745 -0.55566 -0.52988 -0.51681 -0.49599 -0.47112 -0.45616 -0.42672 -0.42194 -0.41639 -0.41348 -0.40753 -0.39657 -0.39264 -0.38417 -0.37767 -0.37627 -0.36998 -0.35991 -0.35433 -0.34686 -0.34481 -0.33144 -0.32505 -0.31759 -0.31092 -0.30976 -0.30102 -0.29401 -0.29047 -0.27426 -0.26909 -0.26847 -0.26016 -0.24751 -0.22868 -0.18449 -0.10012 -0.06741 -0.01250 0.00350 0.01890 0.03908 0.05875 0.07095 0.07290 0.08455 0.08764 0.10069 0.10972 0.11583 0.11968 0.12051 0.12639 0.13273 0.13947 0.14018 0.14270 0.15145 0.15482 0.15694 0.16457 0.16819 0.17122 0.17716 0.17873 0.18159 0.18892 0.19903 0.20117 0.20604 0.20711 0.21304 0.22886 0.24005 0.24380 0.24946 0.26643 0.27093 0.27777 0.27985 0.28588 0.29087 0.30784 0.31452 0.31754 0.32193 0.33087 0.33943 0.34571 0.35159 0.36186 0.36623 0.36976 0.38139 0.39023 0.41130 0.41617 0.42985 0.43447 0.44963 0.45527 0.46389 0.46856 0.47899 0.48376 0.48613 0.49460 0.51126 0.53668 0.54085 0.55597 0.56034 0.57376 0.58004 0.58605 0.59416 0.64063 0.65591 0.68158 0.69362 0.71313 0.74864 0.75635 0.77077 0.77768 0.80017 0.81127 0.81753 0.83251 0.86077 0.86704 0.87877 0.88261 0.89792 0.92119 0.93068 0.94962 0.95360 0.96443 0.97364 0.99828 1.03022 1.03082 1.04203 1.06094 1.08588 1.09109 1.10674 1.10892 1.12401 1.13967 1.14661 1.16248 1.16984 1.18138 1.18380 1.20683 1.22346 1.24561 1.28179 1.31588 1.35824 1.39576 1.40859 1.45133 1.49608 1.61855 1.73536 1.78033 5.19217 5.22975 5.34667 7.48948 22.31637 22.40081 22.47927 22.49549 22.54051 22.59927 22.61018 22.62880 22.64115 22.65344 22.68004 22.68776 31.44207 31.46285 41.50154 41.54570 41.56849 191.73558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.184421 -0.192790 -0.217758 -0.219973 -0.378873 -0.384500 0.103265 -0.546627 -0.392552 -0.332491 0.166082 0.167363 -0.718417 -0.324053 -0.697759 0.146593 -0.634944 -0.668873 0.300196 0.266325 0.212283 0.205889 0.254129 0.220078 0.263498 0.244459 0.243082 0.233635 0.224245 0.209828 0.366605 0.364353 0.211796 0.225310 0.222357 0.212551 0.239119 0.222149 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 S O O O N N C C C C C C C C C C C C 0.184421 -0.192790 -0.217758 -0.219973 -0.012269 -0.020147 0.103265 -0.246431 0.086056 0.127527 0.166082 0.167363 0.009618 -0.080971 -0.030050 0.146593 0.024519 0.004945 0.00000 -6.23760628e-01 3.79363485e-01 4.34212961e-01 2.27893883e+02 -3.74327726e+00 1.45545858e+02 1.16090962e+00 7.32059398e+00 1.42561690e+02 -7.7356 -0.0005 -0.0005 0.0008 3.5802 12.4211 35.1421 41.8733 54.5942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0405 41.6494 54.4429 73.2774 84.7348 116.7812 139.6190 145.1383 153.9391 157.0975 177.4640 196.1039 204.7062 210.3819 223.1700 250.9815 261.7241 263.9361 289.3958 301.7027 323.5010 337.9365 358.1195 373.9707 378.3020 421.1734 463.8605 481.0473 494.6315 575.6133 596.0216 619.2087 653.8945 670.5174 686.9798 700.2193 754.4153 761.2858 775.5685 786.1960 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2.0458 2.7650 2.7450 1.7219 1.9801 1.7527 2.1739 2.5264 2.3629 2.4079 1.9551 3.7453 1.3489 1.2750 1.3297 1.4994 2.0314 1.3939 1.2834 1.3828 1.3657 8.7293 1.7632 1.6704 1.2200 1.2005 1.2059 1.2052 1.0840 1.0481 1.0469 1.0612 1.0432 1.0464 1.0567 1.0474 1.0584 1.0452 6.8117 8.5993 5.5593 1.0365 1.0364 1.0361 1.0621 1.0385 1.0627 1.0852 1.0855 1.0964 1.0982 1.0972 1.0994 1.0990 1.1004 1.1001 1.0974 1.0996 1.0988 1.0759 1.0780 0.0048 0.0049 0.0050 0.0137 0.0130 0.0180 0.0488 0.0506 0.0695 0.0973 0.0832 0.0848 0.0458 0.0310 0.0510 0.0826 0.0545 0.0545 0.0976 0.1760 0.1568 0.2268 0.5625 0.3135 0.5783 0.3257 0.3970 1.1985 0.7318 0.8499 1.1272 1.2295 0.6924 0.6184 0.7447 1.8051 0.6242 0.5936 0.6724 0.6076 0.6099 1.0631 1.1756 0.5811 1.8436 1.0392 0.8213 1.1703 1.6169 1.7532 1.1159 1.3011 1.1987 1.5728 1.8668 1.7807 1.8675 1.5523 3.1045 1.2009 1.1591 1.2564 1.4539 2.0468 1.4093 1.3290 1.4408 1.4390 9.5756 1.9604 1.8668 1.3676 1.3671 1.3837 1.3929 1.3545 1.3174 1.3228 1.3529 1.3344 1.3415 1.3624 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