Gaussian 09 GINC-KIMIK2075 CBGUSER 000281660 EM64L-G09RevD.01 25-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 186.10389999999995 0 1 AuxInfo=1/0/N:13,11,8,9,10,7,14,12,4,6,5,2,3,1/CRV:4.3,5.3,7.3,8.3,13.1,14.1/rA:27O1OO1NNNCCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s7;s6s9;s8;s1s5s6;s10;s2s3s11;s7;s4;s8;s8;s9;s5;s11;s11;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2156.inp" -scrdir="/scratch/" chk=000281660.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 000281660 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 13 13 13 12 14 27 14 7 8 16 7 12 20 10 12 23 9 15 11 17 18 10 19 13 14 21 22 24 25 26 1.2195 1.3786 0.9943 1.2083 1.4973 1.4901 1.0248 1.4934 1.4025 1.0279 1.4159 1.4292 1.0208 1.5008 1.1316 1.5377 1.1132 1.1136 1.3496 1.0838 1.4922 1.4951 1.1127 1.1156 1.1008 1.1014 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 7 7 12 10 10 12 4 4 4 5 5 9 4 4 4 11 11 17 7 7 10 6 6 9 8 8 8 14 14 21 1 1 5 10 10 10 24 24 25 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 27 8 16 16 12 20 20 12 23 23 5 9 15 9 15 15 11 17 18 17 18 18 10 19 19 9 13 13 14 21 22 21 22 22 5 6 6 24 25 26 25 26 26 3 11 11 112.7625 115.2902 110.8218 110.3945 122.7264 115.0621 115.602 122.1478 120.7147 116.9981 107.8008 114.0987 106.525 111.9076 105.8526 110.1919 107.8853 113.043 109.9943 110.2478 109.6323 106.0163 123.2903 115.1291 121.5804 120.0872 115.2835 124.6261 111.0173 111.3737 110.2813 109.5754 110.489 103.8897 123.3644 119.5236 117.0043 111.963 111.8939 111.9751 106.557 106.5889 107.5198 119.5449 109.6403 130.812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 8 8 8 16 16 16 7 7 7 16 16 16 12 12 12 20 20 20 7 7 20 20 12 12 23 23 10 10 23 23 4 4 5 5 15 15 4 4 4 17 17 17 18 18 18 7 7 19 19 6 6 6 9 9 9 8 8 21 21 22 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 3 11 5 9 15 5 9 15 11 17 18 11 17 18 4 9 15 4 9 15 1 6 1 6 9 13 9 13 1 5 1 5 10 19 10 19 10 19 14 21 22 14 21 22 14 21 22 6 13 6 13 24 25 26 24 25 26 2 3 2 3 2 3 0.5247 179.9793 -79.1227 45.8302 167.6412 154.5753 -80.4717 41.3393 156.7348 -81.0938 37.1899 -76.7454 45.426 163.7096 106.1383 -20.1139 -140.1759 -44.0377 -170.2899 69.6481 -166.7468 17.0512 -16.7178 167.0802 -4.7275 175.8937 179.6937 0.315 179.8085 -3.8367 -4.4571 171.8977 -111.6138 68.2186 11.1273 -169.0404 128.6179 -51.5498 175.787 53.3888 -61.4109 51.9089 -70.4893 174.711 -64.439 173.1628 58.3631 0.3433 179.6606 -179.4786 -0.1612 -179.754 60.6936 -60.1046 0.8992 -118.6531 120.5486 169.2931 -11.3338 -67.2713 112.1018 46.6111 -134.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5603 LenP2D= 18934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.37D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00136 0.00271 0.00514 0.00704 0.00795 0.00872 0.01345 0.01393 0.01538 0.01598 0.01709 0.01967 0.02048 0.03647 0.04284 0.04401 0.04599 0.05223 0.05465 0.05810 0.06055 0.06778 0.07277 0.07323 0.08790 0.09606 0.12470 0.12583 0.13189 0.14893 0.15173 0.15958 0.15992 0.16008 0.16024 0.16054 0.16157 0.20224 0.21818 0.22051 0.23030 0.23323 0.24117 0.24513 0.25010 0.25116 0.26579 0.28812 0.30789 0.31037 0.31589 0.32002 0.32220 0.32292 0.32346 0.32390 0.33136 0.33280 0.33554 0.33592 0.33789 0.34629 0.35628 0.39480 0.41714 0.43308 0.43581 0.44236 0.44393 0.48742 0.49954 0.53954 0.85750 0.99198 RFO step: Lambda=-1.95064827D-08. 1 2 3 0.00183301 0.00000301 0.00000000 0.00000194 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 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 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 2.39578 2.65501 1.88208 2.36297 2.81957 2.79572 1.94406 2.79365 2.62460 1.93118 2.66639 2.65857 1.92773 2.87327 2.09655 2.90789 2.10115 2.08673 2.57982 2.06482 2.85553 2.86249 2.09363 2.09067 2.08066 2.09210 2.09168 1.90418 2.04617 1.95292 1.97668 2.22692 2.03269 1.99824 2.16271 2.11057 2.00810 1.90792 2.01288 1.82186 1.90925 1.89274 1.91465 1.90911 1.98477 1.88686 1.91857 1.90582 1.85662 2.14063 2.04798 2.09354 2.08994 2.01388 2.17932 1.96627 1.94591 1.91898 1.88532 1.89690 1.84585 2.15706 2.12562 2.00040 1.93101 1.93923 1.94080 1.88412 1.88748 1.87900 2.12646 1.93563 2.22108 0.01365 -3.12223 -1.31608 0.84328 2.94513 2.64109 -1.48274 0.61911 2.87723 -1.25374 0.80375 -1.09054 1.06168 3.11916 1.91775 -0.30154 -2.38920 -0.96892 3.09498 1.00731 -2.97427 0.18277 -0.08335 3.07368 -0.08218 3.04894 3.12715 -0.02491 -3.09357 0.03288 -0.01613 3.11033 -1.92555 1.16732 0.23311 -2.95721 2.30723 -0.88309 -3.12430 1.03576 -1.00567 0.96798 -1.15515 3.08661 -1.06262 3.09744 1.05601 -0.07001 3.08312 3.12155 -0.00852 -3.12960 1.06096 -1.03172 0.00091 -2.09172 2.09879 -3.08029 0.06740 -0.92315 2.22454 1.07176 -2.06374 -0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00006 -0.00003 -0.00003 -0.00011 -0.00016 -0.00007 -0.00006 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00007 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00007 0.00019 0.00016 0.00019 0.00009 0.00005 -0.00014 0.00003 -0.00001 -0.00003 0.00007 0.00000 0.00006 -0.00006 0.00005 -0.00010 0.00010 0.00004 -0.00002 -0.00001 -0.00002 -0.00010 0.00006 -0.00014 0.00008 -0.00004 -0.00003 0.00007 0.00003 0.00001 0.00001 -0.00005 0.00007 -0.00007 0.00001 0.00004 -0.00005 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00010 -0.00007 -0.00004 -0.00009 -0.00005 -0.00019 -0.00022 -0.00030 -0.00084 -0.00087 -0.00096 -0.00226 -0.00217 -0.00228 -0.00161 -0.00152 -0.00163 0.00014 0.00014 0.00027 0.00013 0.00013 0.00026 -0.00009 -0.00021 -0.00006 -0.00018 -0.00018 -0.00006 0.00016 0.00029 0.00012 0.00024 -0.00021 -0.00009 -0.00011 -0.00012 -0.00008 -0.00009 -0.00012 -0.00013 -0.00016 -0.00013 -0.00005 -0.00027 -0.00023 -0.00016 -0.00014 -0.00010 -0.00002 0.00009 -0.00004 0.00011 -0.00003 -0.00031 -0.00029 -0.00029 -0.00018 -0.00016 -0.00016 -0.00062 -0.00058 -0.00063 -0.00058 -0.00069 -0.00065 0.00001 0.00003 0.00002 0.00000 -0.00015 0.00000 -0.00002 0.00007 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00012 0.00019 0.00017 0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00005 0.00005 0.00002 -0.00005 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00001 -0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00002 0.00005 0.00008 0.00005 -0.00007 -0.00004 -0.00008 -0.00066 -0.00063 -0.00067 -0.00072 -0.00071 -0.00075 -0.00011 -0.00010 -0.00014 0.00025 0.00021 0.00027 0.00019 0.00016 0.00022 -0.00013 -0.00003 -0.00009 0.00001 0.00026 0.00013 0.00025 0.00013 -0.00012 -0.00022 -0.00012 -0.00022 -0.00024 -0.00026 -0.00017 -0.00019 -0.00022 -0.00024 -0.00019 -0.00027 -0.00023 -0.00025 -0.00032 -0.00029 -0.00014 -0.00022 -0.00018 -0.00004 0.00010 -0.00002 0.00011 -0.00007 -0.00008 -0.00007 -0.00020 -0.00021 -0.00020 0.00032 0.00029 0.00041 0.00038 0.00033 0.00030 -0.00007 -0.00003 -0.00001 -0.00003 -0.00027 -0.00016 -0.00009 0.00001 0.00005 0.00001 0.00004 -0.00001 0.00001 0.00011 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00012 0.00032 0.00035 0.00035 0.00012 0.00001 -0.00011 0.00002 -0.00003 0.00000 0.00013 0.00000 0.00006 -0.00008 0.00003 -0.00014 0.00015 0.00008 0.00000 -0.00006 -0.00002 -0.00016 0.00007 -0.00014 0.00007 -0.00001 -0.00004 0.00005 0.00007 0.00005 0.00001 -0.00004 0.00002 -0.00012 -0.00002 0.00005 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00025 -0.00026 -0.00038 -0.00150 -0.00150 -0.00163 -0.00297 -0.00288 -0.00303 -0.00171 -0.00162 -0.00177 0.00039 0.00035 0.00054 0.00033 0.00029 0.00048 -0.00022 -0.00024 -0.00015 -0.00017 0.00007 0.00007 0.00042 0.00042 0.00000 0.00002 -0.00033 -0.00031 -0.00036 -0.00038 -0.00025 -0.00027 -0.00034 -0.00036 -0.00035 -0.00039 -0.00028 -0.00052 -0.00056 -0.00045 -0.00028 -0.00032 -0.00020 0.00005 0.00005 0.00009 0.00009 -0.00038 -0.00037 -0.00036 -0.00038 -0.00037 -0.00036 -0.00030 -0.00029 -0.00022 -0.00020 -0.00037 -0.00035 2.39571 2.65498 1.88207 2.36295 2.81931 2.79556 1.94398 2.79366 2.62464 1.93119 2.66642 2.65857 1.92774 2.87339 2.09655 2.90788 2.10115 2.08674 2.57979 2.06483 2.85550 2.86254 2.09364 2.09066 2.08066 2.09210 2.09169 1.90430 2.04648 1.95327 1.97703 2.22703 2.03270 1.99813 2.16273 2.11054 2.00810 1.90805 2.01288 1.82192 1.90917 1.89277 1.91452 1.90927 1.98486 1.88687 1.91851 1.90580 1.85646 2.14070 2.04784 2.09362 2.08993 2.01384 2.17937 1.96634 1.94596 1.91898 1.88528 1.89692 1.84573 2.15705 2.12567 2.00036 1.93103 1.93923 1.94082 1.88411 1.88748 1.87898 2.12650 1.93558 2.22109 0.01364 -3.12223 -1.31633 0.84303 2.94475 2.63959 -1.48424 0.61749 2.87426 -1.25662 0.80072 -1.09225 1.06005 3.11739 1.91814 -0.30119 -2.38866 -0.96859 3.09527 1.00779 -2.97449 0.18253 -0.08350 3.07352 -0.08211 3.04901 3.12757 -0.02449 -3.09357 0.03290 -0.01645 3.11002 -1.92590 1.16694 0.23286 -2.95748 2.30689 -0.88346 -3.12465 1.03537 -1.00595 0.96746 -1.15571 3.08616 -1.06290 3.09712 1.05581 -0.06995 3.08317 3.12163 -0.00843 -3.12999 1.06059 -1.03208 0.00053 -2.09209 2.09843 -3.08059 0.06712 -0.92337 2.22434 1.07139 -2.06409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.007610 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.788865e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 13 13 13 12 14 27 14 7 8 16 7 12 20 10 12 23 9 15 11 17 18 10 19 13 14 21 22 24 25 26 1.2678 1.405 0.996 1.2504 1.4921 1.4794 1.0288 1.4783 1.3889 1.0219 1.411 1.4069 1.0201 1.5205 1.1094 1.5388 1.1119 1.1043 1.3652 1.0927 1.5111 1.5148 1.1079 1.1063 1.101 1.1071 1.1069 -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 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 14 7 7 8 7 7 12 10 10 12 4 4 4 5 5 9 4 4 4 11 11 17 7 7 10 6 6 9 8 8 8 14 14 21 1 1 5 10 10 10 24 24 25 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 27 8 16 16 12 20 20 12 23 23 5 9 15 9 15 15 11 17 18 17 18 18 10 19 19 9 13 13 14 21 22 21 22 22 5 6 6 24 25 26 25 26 26 3 11 11 109.1018 117.2369 111.8942 113.2555 127.5928 116.4646 114.4908 123.9142 120.9268 115.0557 109.3159 115.3296 104.3849 109.3921 108.4458 109.7014 109.3842 113.7192 108.1094 109.926 109.1956 106.3767 122.6492 117.3408 119.9512 119.7445 115.3868 124.8657 112.6592 111.4926 109.9494 108.0206 108.6844 105.7592 123.5905 121.7891 114.6143 110.6385 111.1098 111.1996 107.9524 108.1449 107.6586 121.8372 110.9035 127.2583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 8 8 8 16 16 16 7 7 7 16 16 16 12 12 12 20 20 20 7 7 20 20 12 12 23 23 10 10 23 23 4 4 5 5 15 15 4 4 4 17 17 17 18 18 18 7 7 19 19 6 6 6 9 9 9 8 8 21 21 22 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 3 11 5 9 15 5 9 15 11 17 18 11 17 18 4 9 15 4 9 15 1 6 1 6 9 13 9 13 1 5 1 5 10 19 10 19 10 19 14 21 22 14 21 22 14 21 22 6 13 6 13 24 25 26 24 25 26 2 3 2 3 2 0.7822 -178.8904 -75.4056 48.3164 168.7437 151.3232 -84.9548 35.4725 164.8531 -71.834 46.0513 -62.4833 60.8295 178.7149 109.8791 -17.2769 -136.8911 -55.5149 177.329 57.7148 -170.4128 10.4719 -4.7758 176.1089 -4.7088 174.6912 179.1727 -1.4273 -177.2488 1.8841 -0.9241 178.2088 -110.3256 66.8824 13.3563 -169.4357 132.1945 -50.5976 -179.0092 59.3447 -57.6205 55.4609 -66.1852 176.8496 -60.8836 177.4702 60.505 -4.011 176.6496 178.8514 -0.4879 -179.3131 60.7884 -59.1131 0.052 -119.8466 120.252 -176.4876 3.8619 -52.8926 127.4569 61.4071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10389999999995 AuxInfo=1/0/N:13,11,8,9,10,7,14,12,4,6,5,2,3,1/CRV:4.3,5.3,7.3,8.3,13.1,14.1/rA:27O1OO1NNNCCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s7;s6s9;s8;s1s5s6;s10;s2s3s11;s7;s4;s8;s8;s9;s5;s11;s11;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.858380 0.000000 6.243147 2.236827 0.000000 4.372800 4.795359 4.345494 0.000000 2.309860 6.286858 5.734598 2.416519 0.000000 2.290703 6.928527 5.666104 3.861724 2.414509 0.000000 3.661220 6.090338 5.358735 1.497339 1.493424 2.883377 0.000000 4.453155 3.702441 2.892574 1.490078 3.134397 3.808082 2.523621 0.000000 4.072232 6.626135 5.391239 2.515860 2.480979 2.396311 1.500804 2.943496 0.000000 3.585433 7.011814 5.554018 3.523694 2.821054 1.415909 2.509479 3.555405 1.349634 0.000000 5.315034 2.349732 2.461046 2.447863 4.195149 5.144467 3.792697 1.537653 4.453570 5.064039 0.000000 1.219477 6.541767 5.732668 3.420625 1.402524 1.429167 2.542075 3.614279 2.854969 2.490145 4.720595 0.000000 4.745160 7.910450 6.150705 4.821883 4.303903 2.456912 3.910361 4.651636 2.517357 1.492247 6.145645 3.802477 0.000000 6.013892 1.378585 1.208336 3.783444 5.319364 5.754081 4.992788 2.499720 5.356319 5.717556 1.495069 5.535824 6.564162 0.000000 4.377532 6.895902 6.328307 2.118153 2.105767 3.746463 1.131649 3.446531 2.169214 3.290129 4.556639 3.332838 4.587159 5.873978 0.000000 5.360684 5.080774 4.691032 1.024765 3.282272 4.687408 2.093567 2.082001 2.912481 4.109381 2.792700 4.363318 5.272956 4.117893 2.302528 0.000000 5.187316 4.027564 2.705393 2.181305 3.886881 4.078371 3.005737 1.113200 2.917510 3.502863 2.188236 4.249658 4.300870 2.699509 3.883364 2.408853 0.000000 3.574199 3.977249 2.977102 2.143635 2.783339 3.017738 2.640713 1.113595 2.906954 3.099662 2.180616 2.849047 4.209356 2.788795 3.725731 2.985155 1.778589 0.000000 5.155756 6.980567 5.670919 2.907431 3.448757 3.393685 2.192848 3.361102 1.083821 2.127971 4.815338 3.937889 2.781878 5.689288 2.514974 2.932420 3.042862 3.596344 0.000000 2.534827 6.086413 5.909125 2.585876 1.027919 3.318119 2.141842 3.380470 3.399414 3.828416 4.095873 2.066312 5.314038 5.306583 2.521025 3.433971 4.315665 3.122356 4.290132 0.000000 6.200911 2.677247 3.117660 2.663781 4.783185 5.959426 4.149308 2.202154 4.880428 5.704948 1.112670 5.527206 6.774019 2.141957 4.696044 2.600581 2.619751 3.114759 5.047923 4.630617 0.000000 4.950144 2.535980 3.227075 2.712863 4.006012 5.266241 3.950909 2.190491 4.876251 5.438413 1.115628 4.557018 6.660697 2.155807 4.653399 3.224836 3.113965 2.515331 5.398460 3.654021 1.754603 0.000000 2.499278 7.467309 6.105295 4.833962 3.322219 1.020798 3.904005 4.620869 3.319039 2.126805 5.888499 2.099787 2.617491 6.319981 4.747732 5.673723 4.831131 3.717370 4.239115 4.144544 6.777540 5.992620 0.000000 5.680668 8.189220 6.378794 4.990343 4.885030 3.404215 4.171631 4.888301 2.672385 2.160363 6.381040 4.639805 1.100760 6.815467 4.704889 5.233501 4.346640 4.679765 2.481680 5.886287 6.860554 7.022093 3.696117 0.000000 4.956175 7.622672 5.709087 5.225031 4.839335 2.773278 4.542339 4.735359 3.239478 2.159994 6.124173 4.154380 1.101388 6.291640 5.370971 5.731378 4.304981 4.179372 3.537429 5.795580 6.842808 6.683532 2.683093 1.765134 0.000000 4.924151 8.893576 7.172023 5.652139 4.744888 2.770070 4.553013 5.610904 3.250092 2.160638 7.110074 4.115085 1.100924 7.568107 5.102415 6.133336 5.352574 5.096034 3.553762 5.762256 7.760272 7.536835 2.673577 1.765129 1.776267 0.000000 7.488273 0.994273 2.362960 5.674674 7.098203 7.508600 6.920300 4.469212 7.330236 7.607033 3.246397 7.223107 8.383190 1.987397 7.776266 5.964176 4.652541 4.641984 7.668996 6.946522 3.589041 3.485279 7.954763 8.664964 7.978593 9.370706 0.000000 0.9884924 0.3472943 0.3300024 -13.99458 -10.03724 -10.02272 -9.97951 -9.95632 -9.92941 -9.91825 -9.90744 -9.89460 -1.03550 -0.97764 -0.94666 -0.87797 -0.84850 -0.80617 -0.72626 -0.71149 -0.66448 -0.62279 -0.58447 -0.57100 -0.53720 -0.51751 -0.48452 -0.46446 -0.45863 -0.43765 -0.43208 -0.42159 -0.41181 -0.40096 -0.38206 -0.37743 -0.37382 -0.36928 -0.36034 -0.34673 -0.33774 -0.33626 -0.32803 -0.31163 -0.28445 -0.27834 -0.23843 -0.22217 -0.21231 -0.19633 -0.18222 -0.04237 -0.02595 0.02475 0.04074 0.05109 0.06470 0.08751 0.08899 0.09745 0.10747 0.11270 0.12706 0.13299 0.13965 0.14278 0.15589 0.16642 0.16692 0.17190 0.17375 0.18227 0.19806 0.20674 0.21134 0.22325 0.22682 0.24389 0.24785 0.26371 0.27078 0.27460 0.28406 0.28908 0.30185 0.32834 0.33099 0.34668 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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 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 -18.80275 -18.76747 -18.72586 -14.03037 -14.01804 -13.99458 -10.03724 -10.02272 -9.97951 -9.95632 -9.92941 -9.91825 -9.90744 -9.89460 -1.03550 -0.97764 -0.94666 -0.87797 -0.84850 -0.80617 -0.72626 -0.71149 -0.66448 -0.62279 -0.58447 -0.57100 -0.53720 -0.51751 -0.48452 -0.46446 -0.45863 -0.43765 -0.43208 -0.42159 -0.41181 -0.40096 -0.38206 -0.37743 -0.37382 -0.36928 -0.36034 -0.34673 -0.33774 -0.33626 -0.32803 -0.31163 -0.28445 -0.27834 -0.23843 -0.22217 -0.21231 -0.19633 -0.18222 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85930 0.96846 0.82755 1.08482 1.23996 1.09665 0.38129 0.38045 0.26840 1.13231 0.85943 0.95071 0.87554 1.07968 1.21598 1.17051 0.29863 0.43158 0.40299 1.13245 0.85923 0.97461 0.82894 1.22089 1.08034 1.11038 0.42337 0.21242 0.36875 1.15945 0.83088 0.84033 0.76291 0.89993 1.17702 0.94767 0.09200 0.45515 0.11724 1.15922 0.83112 0.82877 0.71721 1.14433 0.97417 0.97653 0.40027 0.19168 0.10109 1.15912 0.83118 0.82043 0.74366 1.15258 0.96495 1.00939 0.44183 0.11694 0.19628 1.17444 0.81413 0.73658 0.60292 0.79401 0.89281 0.86137 0.05176 0.13295 0.18153 1.17431 0.81428 0.72759 0.65196 0.86222 0.89190 0.87724 0.07743 0.12639 0.16786 1.17422 0.81418 0.73725 0.47905 0.86664 0.87925 0.91882 0.24517 0.05765 0.16494 1.17442 0.81414 0.76758 0.27235 0.82194 0.89054 0.84695 0.15316 -0.10168 -0.04619 1.17423 0.81415 0.72698 0.63231 0.88031 0.91135 0.90287 0.09242 0.17030 0.18404 1.17443 0.81439 0.79139 0.13944 0.80080 0.85157 0.86651 0.16379 0.18860 0.10077 1.17415 0.81432 0.72378 0.72013 0.93036 0.87941 0.94210 0.21949 0.14857 0.26102 1.17462 0.81396 0.81172 0.21046 0.80336 0.85574 0.79915 0.10828 0.09474 0.14771 0.50852 0.25917 0.50930 0.23806 0.51145 0.25774 0.51142 0.24178 0.51782 0.24415 0.48686 0.18377 0.50315 0.25387 0.49939 0.22893 0.48984 0.18406 0.50950 0.24498 0.50837 0.24974 0.50837 0.25368 0.47244 0.15451 1.1369 2.2936 -3.3287 4.1992 -80.5033 -83.6068 -81.9274 -12.1705 4.6024 4.7227 1.5092 -1.5943 0.0851 -12.1705 4.6024 4.7227 38.4963 1.3373 -66.8792 -32.6907 24.2574 2.2310 24.7522 10.6668 -27.8711 -23.1749 -2622.0612 -837.0604 -668.1266 115.2763 30.1430 136.3627 40.6309 -78.9206 74.7269 -705.9991 -533.3053 -279.8275 53.9250 -59.0758 3.2287 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 0 186.10389999999995 AuxInfo=1/0/N:13,11,8,9,10,7,14,12,4,6,5,2,3,1/CRV:4.3,5.3,7.3,8.3,13.1,14.1/rA:27O1OO1NNNCCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s7;s6s9;s8;s1s5s6;s10;s2s3s11;s7;s4;s8;s8;s9;s5;s11;s11;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.484866 0.000000 6.203495 2.321851 0.000000 4.488925 4.868574 4.355131 0.000000 2.341926 6.564048 5.598339 2.422999 0.000000 2.337888 7.284301 5.611702 3.882860 2.352848 0.000000 3.725581 6.220615 5.340470 1.492054 1.478335 2.887363 0.000000 4.625940 3.777009 2.897033 1.479429 3.133293 3.888269 2.536818 0.000000 4.142266 6.774325 5.472208 2.545428 2.447439 2.401245 1.520471 3.027368 0.000000 3.639239 7.230783 5.573798 3.549621 2.774402 1.410991 2.532831 3.635571 1.365182 0.000000 5.669741 2.405641 2.480224 2.463279 4.320418 5.315451 3.837907 1.538788 4.528195 5.168980 0.000000 1.267791 7.006252 5.671297 3.492159 1.388877 1.406856 2.572853 3.730512 2.874939 2.487021 4.977934 0.000000 4.800825 8.092072 6.207018 4.860656 4.276803 2.470318 3.955174 4.741305 2.550614 1.511084 6.234878 3.806301 0.000000 6.324451 1.404970 1.250432 3.825214 5.403724 5.928038 5.056106 2.541323 5.480011 5.854200 1.514763 5.759658 6.698260 0.000000 4.409679 6.933481 6.292789 2.068717 2.110508 3.741799 1.109447 3.410994 2.163345 3.308653 4.528703 3.342802 4.636729 5.877241 0.000000 5.466592 5.034640 4.816449 1.028754 3.284193 4.741539 2.104593 2.109239 2.991762 4.190065 2.734062 4.435785 5.382095 4.151250 2.241270 0.000000 5.220232 4.053101 2.818007 2.179074 3.781556 3.996240 2.960385 1.111881 2.900823 3.435501 2.184114 4.217757 4.244161 2.765172 3.828743 2.536526 0.000000 3.748328 4.100606 2.839310 2.103252 2.760353 3.217967 2.684501 1.104251 3.111559 3.331349 2.169013 3.001087 4.471809 2.792880 3.714652 2.991019 1.774263 0.000000 5.233669 7.051195 5.833586 2.968501 3.444360 3.395927 2.243165 3.463684 1.092655 2.132391 4.863783 3.966571 2.789976 5.809789 2.547229 3.063134 3.083256 3.816024 0.000000 2.518442 6.562360 5.899977 2.693072 1.021935 3.259900 2.139240 3.501803 3.385555 3.795033 4.394150 2.037179 5.296132 5.547191 2.477155 3.496310 4.349537 3.157320 4.310238 0.000000 6.569665 2.593840 3.195554 2.734228 4.952021 6.077380 4.205573 2.201031 4.889764 5.731139 1.107899 5.781922 6.749518 2.135482 4.694170 2.572262 2.585429 3.102261 5.008368 5.013145 0.000000 5.452566 2.668993 3.158003 2.696233 4.224562 5.557007 4.020138 2.180261 4.996213 5.630623 1.106334 4.942476 6.844669 2.142943 4.622385 3.058106 3.100477 2.509275 5.470646 4.042821 1.765561 0.000000 2.511484 7.842125 6.004510 4.844006 3.259522 1.020112 3.906201 4.683811 3.327248 2.123919 6.052521 2.058019 2.629335 6.482247 4.749626 5.722497 4.725726 3.896862 4.241461 4.074073 6.882190 6.293896 0.000000 5.729159 8.262649 6.477974 5.006788 4.844924 3.403508 4.197926 4.953382 2.681083 2.160674 6.407879 4.634362 1.101037 6.908615 4.738734 5.329521 4.294950 4.920572 2.463341 5.859315 6.756120 7.123147 3.702055 0.000000 5.007043 7.808218 5.741726 5.246876 4.786014 2.780377 4.567805 4.809816 3.272633 2.171184 6.205321 4.147787 1.107090 6.416950 5.398136 5.832714 4.228196 4.428651 3.556492 5.774282 6.801515 6.867243 2.682454 1.785876 0.000000 4.938738 9.110192 7.206336 5.692159 4.719317 2.769652 4.599572 5.700197 3.275656 2.172142 7.214110 4.092914 1.106870 7.710024 5.163877 6.237456 5.295337 5.347561 3.556664 5.713894 7.758488 7.745104 2.677415 1.787877 1.787246 0.000000 8.013521 0.995956 2.393615 5.715291 7.292526 7.787561 7.004316 4.503718 7.439799 7.769202 3.272636 7.595320 8.513918 1.970202 7.782228 5.929122 4.652642 4.702169 7.719784 7.334190 3.521882 3.570697 8.248223 8.704380 8.110500 9.531755 0.000000 1.0022356 0.3273299 0.3150828 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5583 LenP2D= 18794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.44D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.359486666627 -701.275466582768 0.084020083859 -701.598853887583 -0.323387304815 -701.576945688312 0.021908199271 -701.680650160945 -0.103704472634 -701.718461256909 -0.037811095964 -701.718903791052 -0.000442534142 -701.719100873072 -0.000197082020 -701.719117141595 -0.000016268524 -701.719118791730 -0.000001650134 -701.719194450471 -0.000075658741 -701.719194480101 -0.000000029630 -701.719194558444 -0.000000078343 -701.719194604713 -0.000000046269 -701.719194612672 -0.000000007959 -701.719194612833 -0.000000000161 -701.719194612869 -0.000000000036 -701.719194612871 -0.000000000002 -701.719194613 18 6.989248291712e+02 -3.451578059535e+03 1.145716672463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47289673e-01 9.02353385e-01 -1.30960847e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012999334 -0.035826757 0.056500272 0.019368504 -0.024586888 0.005216924 -0.016530611 0.066721767 0.013438287 -0.004031181 0.003535196 0.003643619 0.004514417 0.023128239 -0.000132946 0.007472815 -0.008010030 -0.017827466 -0.003261652 -0.022943053 -0.006540350 -0.001228005 -0.001844037 -0.001615368 -0.001155614 -0.007529908 -0.008636194 -0.004323847 0.001247987 0.013388947 -0.011058915 -0.006842025 -0.004930543 0.003257020 0.028975605 -0.040626942 -0.000844241 0.012192027 -0.002881307 0.014656254 -0.046631283 -0.009083847 0.008783549 0.006969872 0.007955428 0.001726233 -0.002193409 -0.005373142 -0.000227260 -0.001492649 0.001376357 0.002275485 -0.002604187 -0.005828950 -0.000295423 0.005670240 -0.003768266 -0.003749849 0.003419439 0.000285976 -0.000391627 0.003707999 0.002300993 0.001431113 0.007423678 -0.000350553 0.000993209 -0.003754688 0.000510113 0.001242824 -0.001804131 -0.001652347 0.001388706 0.000789685 0.004061263 -0.004122186 -0.000918216 0.001776847 -0.002890385 0.003199527 -0.001206804 0.066721767 0.015048511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.732485562215 -701.732516125511 -0.000030563295 -701.732516152608 -0.000000027097 -701.732516242492 -0.000000089883 -701.732516296885 -0.000000054394 -701.732516303200 -0.000000006315 -701.732516303660 -0.000000000460 -701.732516303690 -0.000000000029 -701.732516303695 -0.000000000006 -701.732516304 9 6.985311168997e+02 -3.431530664187e+03 1.135929492750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.813557 -18.771996 -18.722623 -14.033214 -14.019052 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13251 0.85922 0.97145 0.85119 1.09371 1.22228 1.06706 0.39331 0.39532 0.29842 1.13238 0.85936 0.95510 0.89024 1.03568 1.22046 1.18549 0.26344 0.45651 0.41684 1.13255 0.85916 0.97824 0.85279 1.25604 1.03614 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0.49046 0.17616 0.50601 0.25837 0.50280 0.22459 0.49074 0.18033 0.50925 0.24818 0.50609 0.25394 0.50620 0.25774 0.47312 0.15092 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 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.284469 -0.415510 -0.234766 -0.283501 -0.333972 -0.411011 -0.222733 -0.346769 -0.329829 0.389644 -0.484581 0.122476 -0.792987 0.188010 0.232783 0.251802 0.218498 0.246799 0.225015 0.333381 0.235622 0.272619 0.328924 0.242563 0.239972 0.236056 0.375962 0.00000 6.57943982e-01 9.38740043e-01 -1.57183403e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6723 2.3860 -3.9952 4.9448 -80.8674 -81.0219 -84.8884 -11.2302 5.8621 4.6577 1.3919 1.2373 -2.6292 -11.2302 5.8621 4.6577 55.5347 2.8676 -78.5563 -25.1188 35.9307 -1.5072 23.1321 6.6410 -27.9624 -28.1343 -2833.8562 -816.3521 -699.0452 164.3460 92.9560 154.6274 39.4102 -97.0821 64.8091 -709.0612 -601.9083 -272.6621 59.1934 -45.5589 -6.6240 0 -701.7325163 5.989E-9 1.98E-5 1.0348141,0.9199323,-1.9547464,-8.3493481,4.3583419,3.4628876 C01 [X(C8H13N3O3)] 0.657944 0.93874 -1.571834 @ 0.000012250 0.000016863 -0.000019268 0.000006090 -0.000005534 -0.000004919 0.000006695 -0.000015936 -0.000016298 -0.000044155 0.000060339 -0.000010448 -0.000015719 0.000023201 -0.000000635 0.000019290 -0.000005465 -0.000001130 0.000082516 -0.000071498 -0.000002822 0.000007639 -0.000041765 -0.000025796 -0.000033585 0.000025043 0.000019248 0.000004520 0.000004452 -0.000011362 -0.000033539 0.000002069 -0.000006993 -0.000019415 -0.000010226 0.000046852 0.000004329 -0.000002440 0.000001313 0.000000539 0.000032020 0.000018330 -0.000010831 0.000010520 0.000003384 -0.000006968 -0.000017740 0.000015519 0.000001070 0.000000138 0.000004448 -0.000002412 0.000007253 -0.000000981 0.000007031 -0.000005860 -0.000004705 0.000005292 -0.000000984 0.000008947 0.000004859 -0.000007873 -0.000002010 0.000005586 -0.000001389 -0.000001823 -0.000006722 0.000005260 0.000001177 0.000001938 0.000000251 -0.000001852 0.000001735 0.000001628 0.000000737 -0.000001592 0.000002582 0.000000343 0.000003558 -0.000004909 -0.000009254 186.10389999999995 AuxInfo=1/0/N:13,11,8,9,10,7,14,12,4,6,5,2,3,1/CRV:4.3,5.3,7.3,8.3,13.1,14.1/rA:27O1OO1NNNCCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s7;s6s9;s8;s1s5s6;s10;s2s3s11;s7;s4;s8;s8;s9;s5;s11;s11;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000281660 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:13,11,8,9,10,7,14,12,4,6,5,2,3,1/CRV:4.3,5.3,7.3,8.3,13.1,14.1/rA:27O1OO1NNNCCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s7;s6s9;s8;s1s5s6;s10;s2s3s11;s7;s4;s8;s8;s9;s5;s11;s11;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2918.inp" -scrdir="/scratch/" chk=000281660-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 000281660 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000173 0.000034 0.007425 0.002499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.137097e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.3375459196 166 388 166 53 53 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 27 27 27 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 0 186.10389999999995 AuxInfo=1/0/N:13,11,8,9,10,7,14,12,4,6,5,2,3,1/CRV:4.3,5.3,7.3,8.3,13.1,14.1/rA:27O1OO1NNNCCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s7;s6s9;s8;s1s5s6;s10;s2s3s11;s7;s4;s8;s8;s9;s5;s11;s11;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.484866 0.000000 6.203495 2.321851 0.000000 4.488924 4.868574 4.355130 0.000000 2.341926 6.564049 5.598339 2.422999 0.000000 2.337888 7.284301 5.611702 3.882860 2.352848 0.000000 3.725581 6.220615 5.340470 1.492054 1.478334 2.887364 0.000000 4.625940 3.777009 2.897032 1.479428 3.133293 3.888270 2.536818 0.000000 4.142266 6.774326 5.472208 2.545428 2.447439 2.401246 1.520472 3.027369 0.000000 3.639239 7.230783 5.573798 3.549621 2.774402 1.410991 2.532831 3.635571 1.365182 0.000000 5.669741 2.405642 2.480223 2.463278 4.320418 5.315451 3.837907 1.538788 4.528195 5.168979 0.000000 1.267791 7.006252 5.671297 3.492159 1.388877 1.406856 2.572853 3.730513 2.874939 2.487020 4.977934 0.000000 4.800825 8.092073 6.207019 4.860656 4.276804 2.470318 3.955174 4.741305 2.550614 1.511084 6.234878 3.806301 0.000000 6.324451 1.404971 1.250432 3.825213 5.403724 5.928038 5.056106 2.541323 5.480010 5.854200 1.514763 5.759657 6.698260 0.000000 4.409679 6.933481 6.292789 2.068717 2.110507 3.741799 1.109446 3.410994 2.163345 3.308653 4.528702 3.342802 4.636729 5.877240 0.000000 5.466591 5.034641 4.816449 1.028755 3.284193 4.741539 2.104593 2.109239 2.991762 4.190065 2.734062 4.435785 5.382095 4.151250 2.241269 0.000000 5.220232 4.053102 2.818008 2.179074 3.781556 3.996240 2.960386 1.111881 2.900822 3.435500 2.184114 4.217757 4.244161 2.765173 3.828743 2.536526 0.000000 3.748328 4.100606 2.839310 2.103252 2.760354 3.217968 2.684502 1.104252 3.111560 3.331349 2.169013 3.001087 4.471810 2.792880 3.714652 2.991020 1.774263 0.000000 5.233668 7.051194 5.833585 2.968501 3.444359 3.395927 2.243165 3.463684 1.092655 2.132391 4.863782 3.966570 2.789977 5.809789 2.547229 3.063134 3.083255 3.816024 0.000000 2.518442 6.562360 5.899977 2.693072 1.021935 3.259901 2.139240 3.501804 3.385555 3.795034 4.394150 2.037179 5.296133 5.547190 2.477156 3.496310 4.349537 3.157320 4.310238 0.000000 6.569665 2.593840 3.195554 2.734227 4.952022 6.077380 4.205574 2.201031 4.889764 5.731139 1.107899 5.781922 6.749519 2.135481 4.694170 2.572262 2.585430 3.102261 5.008367 5.013145 0.000000 5.452566 2.668994 3.158002 2.696233 4.224562 5.557007 4.020139 2.180261 4.996213 5.630622 1.106334 4.942476 6.844669 2.142943 4.622384 3.058106 3.100478 2.509276 5.470646 4.042821 1.765561 0.000000 2.511484 7.842125 6.004511 4.844006 3.259522 1.020111 3.906201 4.683812 3.327248 2.123918 6.052521 2.058019 2.629335 6.482246 4.749626 5.722497 4.725726 3.896862 4.241461 4.074073 6.882190 6.293896 0.000000 5.729159 8.262649 6.477974 5.006788 4.844924 3.403508 4.197926 4.953382 2.681083 2.160674 6.407879 4.634362 1.101037 6.908615 4.738733 5.329521 4.294949 4.920572 2.463340 5.859315 6.756120 7.123147 3.702054 0.000000 5.007043 7.808218 5.741726 5.246876 4.786014 2.780377 4.567805 4.809816 3.272633 2.171184 6.205320 4.147786 1.107091 6.416949 5.398136 5.832714 4.228196 4.428651 3.556492 5.774282 6.801515 6.867242 2.682454 1.785877 0.000000 4.938738 9.110192 7.206336 5.692159 4.719317 2.769651 4.599572 5.700197 3.275656 2.172142 7.214110 4.092915 1.106869 7.710024 5.163877 6.237456 5.295336 5.347561 3.556664 5.713895 7.758488 7.745104 2.677415 1.787876 1.787246 0.000000 8.013521 0.995956 2.393614 5.715291 7.292526 7.787561 7.004316 4.503718 7.439799 7.769202 3.272636 7.595319 8.513918 1.970202 7.782227 5.929122 4.652642 4.702168 7.719784 7.334190 3.521882 3.570697 8.248223 8.704380 8.110499 9.531754 0.000000 C8H13N3O3 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 0 186.10389999999995 AuxInfo=1/0/N:13,11,8,9,10,7,14,12,4,6,5,2,3,1/CRV:4.3,5.3,7.3,8.3,13.1,14.1/rA:27O1OO1NNNCCC3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s7;s6s9;s8;s1s5s6;s10;s2s3s11;s7;s4;s8;s8;s9;s5;s11;s11;s6;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0022357 0.3273299 0.3150828 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= 6105 NPrTT= 31209 LenC2= 5583 LenP2D= 18794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.44D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -701.368197758616 -701.209679811150 0.158517947467 -701.587593180954 -0.377913369805 -701.599821382423 -0.012228201469 -701.719643195603 -0.119821813180 -701.730690228816 -0.011047033214 -701.732312956885 -0.001622728069 -701.732475316289 -0.000162359404 -701.732514545265 -0.000039228976 -701.732517210974 -0.000002665709 -701.732552394233 -0.000035183259 -701.732552551136 -0.000000156903 -701.732552530271 0.000000020866 -701.732552613427 -0.000000083157 -701.732552624897 -0.000000011469 -701.732552625310 -0.000000000413 -701.732552625419 -0.000000000109 -701.732552625426 -0.000000000008 -701.732552625423 0.000000000003 -701.732552625 19 6.985309182495e+02 -3.431530483191e+03 1.135929466397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407269. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 1.75D+02 5.17D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 3.79D+01 2.18D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 1.89D-01 6.68D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 1.22D-04 1.30D-03. 51 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 1.71D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 1.55D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 2.94D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.205 7.852 108.817 -14.079 -1.289 116.000 173.568 17.267 186.860 -47.659 -3.088 240.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1129.600S 2018-04-25T17:05:47.000+02:00 -18.81356 -18.77200 -18.72262 -14.03322 -14.01906 -13.99366 -10.04329 -10.02219 -9.98266 -9.95991 -9.92825 -9.92209 -9.91124 -9.89827 -1.01998 -0.95600 -0.94024 -0.87530 -0.85047 -0.80724 -0.72612 -0.71040 -0.66296 -0.62490 -0.58741 -0.57541 -0.53767 -0.51979 -0.48213 -0.46266 -0.45943 -0.43787 -0.43053 -0.42120 -0.41238 -0.40074 -0.38073 -0.37732 -0.37449 -0.36876 -0.36030 -0.34366 -0.33868 -0.33439 -0.33272 -0.31472 -0.28164 -0.28009 -0.23849 -0.21705 -0.20734 -0.19502 -0.18241 -0.05521 -0.02899 0.02237 0.03523 0.05369 0.06479 0.08503 0.09180 0.09465 0.10784 0.11299 0.12445 0.13340 0.13730 0.14145 0.15196 0.15625 0.16233 0.17111 0.17428 0.17632 0.19662 0.20050 0.21408 0.22218 0.22899 0.23630 0.24642 0.26227 0.27002 0.27260 0.28006 0.28610 0.29727 0.32583 0.32905 0.33698 0.35317 0.36324 0.36837 0.37709 0.40046 0.40500 0.42157 0.42483 0.42604 0.44316 0.46054 0.47917 0.48951 0.51576 0.52228 0.54426 0.55925 0.57821 0.58664 0.60961 0.62299 0.63318 0.65425 0.67407 0.68781 0.71991 0.74992 0.77009 0.78554 0.79511 0.80796 0.83128 0.84345 0.85206 0.86216 0.87000 0.88306 0.91207 0.92507 0.93997 0.95868 0.98469 0.99589 1.01437 1.02743 1.05573 1.06592 1.08999 1.09650 1.14264 1.15134 1.16231 1.20565 1.24366 1.28603 1.35339 1.43187 1.49417 1.50479 1.56507 1.66333 1.68363 22.35356 22.37893 22.42230 22.53986 22.57845 22.61164 22.64840 22.70457 31.46422 31.49117 31.50511 41.44847 41.51967 41.55775 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 O O O N N N C C C C C C C C H H H H H H H H H H H H H -0.284476 -0.415484 -0.234684 -0.283473 -0.334129 -0.411100 -0.222674 -0.346921 -0.329872 0.389757 -0.484513 0.122640 -0.793026 0.187824 0.232773 0.251793 0.218565 0.246849 0.224975 0.333396 0.235631 0.272630 0.328922 0.242574 0.239982 0.236066 0.375974 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 O O O N N N C C C C C C C C -0.284476 -0.039510 -0.234684 -0.031680 -0.000733 -0.082178 0.010099 0.118493 -0.104897 0.389757 0.023749 0.122640 -0.074404 0.187824 0.00000 -3.37248922e-01 1.25887979e+00 1.44430863e+00 1.21204655e+02 7.85181040e+00 1.08817026e+02 -1.40794731e+01 -1.28876566e+00 1.15999596e+02 -4.3261 -0.0006 -0.0006 0.0005 2.0214 9.0784 23.4348 32.8339 40.0669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3617 32.8133 40.0612 74.8303 85.6717 121.2367 146.4491 152.9058 176.0129 241.2951 279.2919 297.6368 368.1226 434.8396 475.1698 494.6269 505.2972 512.7566 530.2771 548.3830 561.2297 591.2945 623.1128 636.4642 640.2788 717.7248 749.1374 790.0983 818.9917 861.0530 898.0280 923.8127 958.9001 1000.9555 1028.7737 1045.2297 1051.3215 1071.7598 1100.0207 1108.0980 1137.2074 1171.8760 1195.9543 1240.3528 1261.9816 1276.6523 1316.5030 1323.6652 1355.3739 1383.5180 1395.4452 1401.5914 1417.0867 1436.2045 1437.6143 1450.8731 1464.9648 1475.7141 1487.4654 1662.2413 1667.7584 1694.9149 2943.8244 2967.5625 2976.2805 2996.9813 3043.0868 3051.5613 3063.8525 3109.7402 3171.1857 3446.9792 3512.2113 3555.2312 3575.5067 10.9301 7.2009 4.6620 1.8907 4.3689 3.1447 1.8220 2.2315 2.8121 4.3520 4.4065 3.5121 3.7524 4.2430 4.6162 2.2116 2.6480 2.8166 3.3115 1.4978 2.1206 2.7593 2.8510 1.5796 1.3410 4.5629 1.6359 1.3674 2.8497 4.5377 4.4408 2.3665 3.0739 2.4237 3.1515 1.7788 1.5075 1.9115 2.4299 3.8991 2.3713 1.3135 1.5907 1.4790 2.2242 1.1555 1.5787 1.4605 1.3009 1.7012 2.0174 1.2500 2.2241 1.7619 1.1067 1.3750 1.0436 1.1446 1.0838 4.8575 8.0608 6.7236 1.0694 1.0858 1.0385 1.0622 1.0918 1.0981 1.0971 1.0970 1.0927 1.0752 1.0639 1.0764 1.0780 0.0035 0.0046 0.0044 0.0062 0.0189 0.0272 0.0230 0.0307 0.0513 0.1493 0.2025 0.1833 0.2996 0.4727 0.6141 0.3188 0.3983 0.4363 0.5486 0.2654 0.3935 0.5684 0.6522 0.3770 0.3239 1.3849 0.5409 0.5029 1.1262 1.9822 2.1100 1.1900 1.6653 1.4307 1.9652 1.1450 0.9817 1.2937 1.7324 2.8208 1.8068 1.0628 1.3405 1.3406 2.0870 1.1096 1.6122 1.5077 1.4080 1.9185 2.3146 1.4468 2.6315 2.1412 1.3476 1.7053 1.3196 1.4687 1.4128 7.9077 13.2098 11.3801 5.4604 5.6340 5.4203 5.6210 5.9570 6.0245 6.0677 6.2505 6.4744 7.5271 7.7327 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