Gaussian 09 GINC-KIMIK2125 CBGUSER 000033688 EM64L-G09RevD.01 2-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 218.1688999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:28SOO1O1NNNC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s5;s6;s8;s8;s9s10;s9s11;s5;s5;s10;s11;s12;s13;s6;s14;s14;s14;s15;s15;s15;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6298.inp" -scrdir="/scratch/" chk=000033688.chk nprocshared=8 mem=31GB #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 000033688 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 32 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 31.9720718 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 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 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 1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 2 3 4 7 28 8 14 15 7 9 20 27 10 11 12 13 12 16 13 17 18 19 21 22 23 24 25 26 1.6313 1.4514 1.4512 1.7158 0.986 1.4102 1.4495 1.4495 1.4333 1.4102 1.0137 1.0286 1.395 1.395 1.3948 1.395 1.3949 1.0863 1.395 1.0862 1.087 1.0866 1.095 1.0958 1.0959 1.0959 1.0958 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 8 8 14 7 7 9 1 1 6 5 5 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 5 5 5 21 21 22 5 5 5 24 24 25 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 7 4 7 7 28 14 15 15 9 20 20 6 27 27 10 11 11 12 13 13 12 16 16 13 17 17 10 18 18 11 19 19 21 22 23 22 23 23 24 25 26 25 26 26 107.7543 107.4727 103.8107 120.1117 108.6735 107.8375 115.3035 120.4315 120.4255 119.1399 124.8851 116.5028 117.9092 114.5731 115.7269 113.479 119.9991 120.0037 119.9972 119.9987 119.9966 120.0045 120.0094 121.8469 118.1398 119.99 121.8672 118.1386 119.9952 120.6934 119.3113 120.0037 121.6448 118.3515 110.7555 111.1566 111.474 107.466 109.142 106.6764 111.1199 111.4979 110.7603 106.651 107.4873 109.1536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 9 9 20 20 7 7 20 20 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 8 8 16 16 8 8 17 17 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 7 7 7 7 7 7 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 28 28 28 6 27 6 27 6 27 10 11 10 11 21 22 23 21 22 23 24 25 26 24 25 26 1 27 1 27 12 13 12 13 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 9 18 9 18 9 19 9 19 -172.2888 56.9397 -57.1442 164.4717 -60.5671 -81.0378 53.9234 50.6491 -174.3897 29.9986 -149.9423 -150.6503 29.4088 -79.46 161.1446 42.2696 101.1806 -18.2148 -137.0898 160.9999 42.1655 -79.5987 -19.6406 -138.4751 99.7607 -163.0531 60.973 26.7897 -109.1842 -176.5003 3.3309 -6.4694 173.3618 -179.9386 0.7988 0.0023 -179.2603 179.9379 0.6905 -0.003 -179.2504 179.8301 -0.3026 -0.0011 179.8662 -179.8307 0.1129 0.0005 179.9441 -0.0002 -179.8694 179.2894 -0.5798 0.0016 -179.9439 179.2768 -0.6687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6226 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00375 0.00821 0.00974 0.01024 0.01144 0.01408 0.01567 0.01613 0.01987 0.02004 0.02126 0.02150 0.02159 0.02163 0.02175 0.02207 0.02277 0.02678 0.03959 0.04503 0.05879 0.07222 0.07313 0.07560 0.07566 0.08054 0.10945 0.11162 0.11574 0.13731 0.15786 0.15975 0.15988 0.16004 0.16010 0.16036 0.16065 0.16088 0.16155 0.16794 0.21911 0.22731 0.22886 0.24071 0.24900 0.25259 0.29839 0.30354 0.33487 0.34054 0.34141 0.34144 0.34152 0.34241 0.34344 0.35164 0.35222 0.35446 0.35659 0.38398 0.38617 0.39920 0.40357 0.41854 0.42430 0.43855 0.44848 0.46081 0.46436 0.46994 0.48115 0.49708 0.50070 0.53273 0.68527 1.26709 8.48787 RFO step: Lambda=-3.78847450D-07. 1 2 3 0.00206888 0.00000336 0.00000000 0.00000330 0.00000194 0.00000194 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 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 4.46816 3.07751 3.07010 10.18272 1.86848 2.62256 2.78429 2.78309 2.47517 2.67022 2.79988 1.98425 2.71356 2.72575 2.69289 2.69777 2.64297 2.06443 2.63478 2.06599 2.07549 2.06821 2.09278 2.07961 2.09203 2.07958 2.09263 2.09320 1.73763 1.64539 0.39688 1.96102 1.40487 1.97327 1.75182 2.09604 2.10339 2.08373 2.06086 2.07324 2.14703 0.57058 1.30686 1.86164 2.11454 2.11032 2.05832 2.04857 2.14917 2.08544 2.11225 2.10625 2.06466 2.11092 2.09703 2.07523 2.09916 2.10728 2.07621 2.10025 2.07161 2.11132 1.94689 1.90963 1.94452 1.88703 1.88757 1.88631 1.90857 1.94698 1.94865 1.88373 1.88421 1.88953 1.88654 -0.09513 2.46903 -2.23699 0.66342 0.32222 -3.06057 -1.60391 1.29649 0.00925 -3.13345 -3.12399 0.01650 -1.07585 3.12021 1.03548 2.05748 -0.02965 -2.11438 3.12024 1.03788 -1.07892 -0.01305 -2.09542 2.07097 -2.90301 3.13710 0.30528 0.06220 3.05165 -0.08516 -0.15965 2.98672 -3.13624 0.01381 0.00643 -3.12670 -3.14115 0.00314 -0.00063 -3.13953 -3.13821 -0.03233 -0.00122 3.10466 -3.13949 -0.00239 0.00698 -3.13911 -0.00552 -3.11203 3.12781 0.02130 -0.00601 3.14018 3.13292 -0.00407 0.00012 -0.00008 -0.00003 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00007 -0.00009 0.00005 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00019 0.00012 0.00008 -0.00005 -0.00009 -0.00005 0.00001 0.00002 -0.00003 0.00004 0.00002 -0.00005 0.00013 0.00000 0.00013 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00012 -0.00005 -0.00007 0.00000 -0.00014 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 0.00051 0.00018 0.00127 0.00003 0.00009 -0.00004 -0.00006 0.00027 -0.00043 -0.00136 -0.00008 -0.00018 0.00011 0.00000 0.00023 0.00005 -0.00002 -0.00013 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00029 0.00004 -0.00083 0.00008 0.00003 -0.00107 -0.00093 -0.00006 0.00005 0.00001 0.00029 -0.00028 0.00005 0.00007 -0.00035 -0.00015 0.00004 -0.00015 0.00012 -0.00006 0.00011 -0.00005 -0.00008 0.00016 -0.00008 -0.00004 -0.00011 0.00015 0.00006 -0.00006 0.00000 -0.00001 -0.00019 0.00021 0.00001 0.00004 0.00010 -0.00013 -0.00002 -0.00001 0.00001 0.00012 -0.00001 0.00000 -0.00015 0.00002 0.00105 0.00100 -0.00079 -0.00202 -0.00102 -0.00020 0.00081 -0.00033 0.00067 -0.00029 -0.00048 -0.00114 -0.00133 0.00057 0.00069 0.00061 0.00141 0.00154 0.00145 0.00268 0.00260 0.00250 0.00184 0.00176 0.00165 -0.00053 0.00052 -0.00161 -0.00056 -0.00011 0.00006 0.00100 0.00117 -0.00003 -0.00015 0.00016 0.00004 0.00008 -0.00016 -0.00011 -0.00034 0.00011 0.00033 -0.00005 0.00017 -0.00007 0.00003 0.00010 0.00020 -0.00008 -0.00029 0.00004 -0.00017 -0.00002 -0.00012 0.00021 0.00011 0.00001 -0.00029 0.00002 -0.00020 0.00005 -0.00003 0.00001 -0.00001 -0.00002 -0.00008 0.00015 0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00031 -0.00026 -0.00030 0.00015 -0.00038 -0.00084 -0.00083 -0.00004 0.00011 -0.00007 0.00016 -0.00015 -0.00001 0.00006 -0.00023 -0.00006 -0.00007 0.00010 -0.00003 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00009 -0.00009 -0.00013 0.00000 0.00004 0.00002 0.00003 0.00005 0.00000 0.00011 -0.00012 0.00002 -0.00002 0.00002 0.00104 0.00100 -0.00048 -0.00198 -0.00112 -0.00054 0.00032 -0.00057 0.00029 -0.00077 -0.00063 -0.00073 -0.00059 0.00111 0.00117 0.00109 0.00108 0.00114 0.00105 0.00191 0.00181 0.00180 0.00194 0.00185 0.00184 -0.00072 0.00017 -0.00066 0.00023 0.00013 0.00012 0.00006 0.00005 0.00015 0.00000 0.00001 -0.00014 -0.00016 -0.00027 -0.00003 -0.00014 -0.00002 0.00018 -0.00001 0.00019 0.00000 0.00009 -0.00001 0.00008 0.00001 -0.00019 0.00015 -0.00005 0.00002 -0.00006 0.00014 0.00005 -0.00097 0.00023 0.00020 0.00107 0.00007 0.00007 -0.00003 -0.00007 0.00026 -0.00051 -0.00122 -0.00007 -0.00015 0.00011 0.00002 0.00019 0.00002 -0.00002 -0.00013 -0.00004 0.00001 0.00002 -0.00005 0.00000 0.00002 0.00000 0.00004 -0.00007 -0.00060 -0.00023 -0.00114 0.00023 -0.00034 -0.00189 -0.00176 -0.00010 0.00016 -0.00006 0.00045 -0.00043 0.00004 0.00013 -0.00058 -0.00021 -0.00003 -0.00005 0.00009 -0.00009 0.00015 -0.00006 -0.00007 0.00016 -0.00009 -0.00002 -0.00007 0.00009 0.00007 -0.00008 0.00003 -0.00001 -0.00011 0.00012 -0.00012 0.00004 0.00014 -0.00011 0.00001 0.00004 0.00001 0.00023 -0.00013 0.00003 -0.00017 0.00004 0.00209 0.00200 -0.00127 -0.00400 -0.00214 -0.00074 0.00112 -0.00090 0.00096 -0.00105 -0.00110 -0.00187 -0.00192 0.00168 0.00186 0.00170 0.00249 0.00267 0.00251 0.00459 0.00441 0.00430 0.00378 0.00360 0.00349 -0.00125 0.00068 -0.00227 -0.00033 0.00002 0.00018 0.00106 0.00122 0.00011 -0.00015 0.00017 -0.00010 -0.00008 -0.00043 -0.00013 -0.00048 0.00009 0.00051 -0.00006 0.00036 -0.00006 0.00012 0.00010 0.00028 -0.00007 -0.00048 0.00019 -0.00022 0.00000 -0.00018 0.00035 0.00016 4.46719 3.07773 3.07030 10.18379 1.86855 2.62263 2.78426 2.78302 2.47543 2.66971 2.79866 1.98418 2.71341 2.72586 2.69290 2.69796 2.64299 2.06440 2.63466 2.06595 2.07550 2.06822 2.09273 2.07961 2.09205 2.07958 2.09267 2.09313 1.73703 1.64515 0.39574 1.96126 1.40453 1.97138 1.75006 2.09594 2.10356 2.08366 2.06131 2.07282 2.14707 0.57071 1.30627 1.86143 2.11451 2.11027 2.05841 2.04847 2.14932 2.08538 2.11218 2.10640 2.06457 2.11090 2.09697 2.07532 2.09922 2.10720 2.07623 2.10024 2.07150 2.11144 1.94677 1.90967 1.94465 1.88692 1.88758 1.88635 1.90857 1.94720 1.94852 1.88375 1.88404 1.88956 1.88864 -0.09313 2.46776 -2.24099 0.66128 0.32147 -3.05944 -1.60481 1.29746 0.00820 -3.13456 -3.12585 0.01458 -1.07417 3.12207 1.03718 2.05996 -0.02698 -2.11187 3.12484 1.04229 -1.07462 -0.00927 -2.09181 2.07446 -2.90426 3.13778 0.30301 0.06186 3.05167 -0.08498 -0.15859 2.98794 -3.13612 0.01366 0.00660 -3.12681 -3.14123 0.00271 -0.00077 -3.14001 -3.13813 -0.03182 -0.00128 3.10502 -3.13955 -0.00227 0.00708 -3.13883 -0.00559 -3.11251 3.12801 0.02108 -0.00600 3.14000 3.13327 -0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000041 0.009852 0.002069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.328583e-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 1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 2 3 4 7 28 8 14 15 7 9 20 27 10 11 12 13 12 16 13 17 18 19 21 22 23 24 25 26 2.3644 1.6285 1.6246 5.3885 0.9888 1.3878 1.4734 1.4727 1.3098 1.413 1.4816 1.05 1.436 1.4424 1.425 1.4276 1.3986 1.0924 1.3943 1.0933 1.0983 1.0944 1.1075 1.1005 1.1071 1.1005 1.1074 1.1077 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 8 8 14 7 7 9 1 1 6 5 5 10 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 5 5 5 21 21 22 5 5 5 24 24 25 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 7 4 7 7 28 14 15 15 9 20 20 6 27 27 10 11 11 12 13 13 12 16 16 13 17 17 10 18 18 11 19 19 21 22 23 22 23 23 24 25 26 25 26 26 99.5588 94.2737 22.7394 112.3584 80.4932 113.0602 100.3719 120.094 120.5156 119.3887 118.0784 118.7881 123.016 32.6916 74.8774 106.6642 121.1543 120.9124 117.9333 117.3743 123.1383 119.4869 121.0229 120.679 118.2964 120.9466 120.1512 118.902 120.2729 120.7383 118.9578 120.3354 118.6943 120.9698 111.5487 109.4138 111.4126 108.119 108.1497 108.0774 109.3528 111.5535 111.6495 107.9296 107.9574 108.262 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 9 9 20 20 7 7 20 20 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 8 8 16 16 8 8 17 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 2 2 2 7 7 7 7 7 7 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 28 28 28 6 27 6 27 6 27 10 11 10 11 21 22 23 21 22 23 24 25 26 24 25 26 1 27 1 27 12 13 12 13 12 16 12 16 13 17 13 17 10 18 10 18 11 19 11 19 9 18 9 18 9 19 9 108.091 -5.4506 141.4652 -128.1699 38.0109 18.4617 -175.3575 -91.8973 74.2835 0.53 -179.5336 -178.9912 0.9452 -61.6419 178.7748 59.3286 117.8847 -1.6987 -121.1448 178.7768 59.466 -61.8176 -0.7476 -120.0585 118.6579 -166.33 179.7424 17.4913 3.5637 174.8467 -4.8794 -9.1475 171.1264 -179.6933 0.7913 0.3684 -179.1469 -179.9748 0.1798 -0.0364 -179.8818 -179.8065 -1.8525 -0.0699 177.884 -179.8794 -0.137 0.4 -179.8576 -0.3161 -178.3063 179.2105 1.2204 -0.3442 179.9193 179.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 218.1688999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:28SOO1O1NNNC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s5;s6;s8;s8;s9s10;s9s11;s5;s5;s10;s11;s12;s13;s6;s14;s14;s14;s15;s15;s15;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631344 0.000000 1.451414 2.492371 0.000000 1.451228 2.487772 2.515175 0.000000 8.126647 8.990438 8.823338 8.241741 0.000000 2.653946 3.935014 3.277231 2.986863 5.610215 0.000000 1.715774 2.634671 2.577818 2.564253 6.536420 1.433265 0.000000 6.729587 7.647007 7.420347 6.867684 1.410220 4.199997 5.155440 0.000000 3.993521 5.097303 4.657348 4.221350 4.200031 1.410188 2.520879 2.789812 0.000000 6.340657 7.500540 6.897848 6.361187 2.429350 3.704816 4.935207 1.394951 2.415826 0.000000 5.974905 6.666763 6.771702 6.260296 2.429433 3.705125 4.322919 1.394982 2.416201 2.416118 0.000000 5.053261 6.325515 5.558428 5.078694 3.705102 2.429158 3.774298 2.416158 1.394767 1.394856 2.790008 0.000000 4.585743 5.310174 5.400879 4.951536 3.705115 2.429305 2.928330 2.416047 1.394966 2.789672 1.394970 2.416035 0.000000 9.081877 10.082672 9.628199 9.194112 1.449455 6.465463 7.530226 2.481994 5.089586 2.912437 3.702900 4.284188 4.856244 0.000000 8.802339 9.461430 9.642422 8.901978 1.449468 6.467017 7.197850 2.481932 5.090324 3.705288 2.909786 4.858506 4.282854 2.499591 0.000000 7.181824 8.432312 7.656373 7.108371 2.689893 4.561662 5.876150 2.173734 3.387343 1.086314 3.412605 2.134235 3.875529 2.646966 4.047417 0.000000 6.596757 7.067614 7.449074 6.951414 2.690320 4.561822 4.935520 2.173910 3.387611 3.412658 1.086239 3.875784 2.134263 4.043971 2.641684 4.331831 0.000000 5.091187 6.531551 5.424596 4.990341 4.574605 2.670130 4.102097 3.396554 2.162146 2.147527 3.876992 1.087042 3.405771 4.928011 5.800701 2.439393 4.962822 0.000000 4.246070 4.660737 5.149936 4.774697 4.564470 2.686453 2.607707 3.389368 2.171881 3.875932 2.136865 3.411476 1.086581 5.789209 4.911847 4.961946 2.423268 4.320151 0.000000 2.736056 4.257990 3.040067 2.905051 6.150073 1.013682 2.092479 4.759405 2.086716 3.990734 4.497638 2.603467 3.328513 6.840407 7.136742 4.668268 5.431306 2.411531 3.688724 0.000000 9.300395 10.395191 9.860699 9.256693 2.103514 6.672936 7.851009 2.929676 5.340853 2.973088 4.277769 4.337081 5.316941 1.094972 3.101979 2.373628 4.753764 4.807952 6.317753 6.937453 0.000000 10.055946 10.985491 10.616054 10.203719 2.109114 7.466687 8.463312 3.380049 6.077677 3.987460 4.439354 5.353189 5.697771 1.095849 2.587601 3.732635 4.552195 6.020505 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-0.03957 -0.04282 -0.22839 0.00052 0.01934 -0.07624 -0.05136 0.02798 0.08839 0.04403 0.04853 -0.00679 -0.02371 -0.10025 -0.09555 -0.11316 -0.03990 0.08190 -0.10448 -0.07239 0.03639 -0.28896 -0.09533 0.41367 -0.13666 0.03219 0.03449 -0.33765 0.06776 0.29022 -0.34686 -0.29627 0.65386 -0.40889 -0.02356 -0.99679 1.26426 -0.59498 -0.20852 0.23214 0.04067 -0.04529 -0.07385 0.07006 0.12839 0.07229 -0.03659 0.01025 -0.01590 -0.03523 0.09084 0.06953 0.04237 -0.00184 -0.33319 0.29110 -0.08957 0.04384 0.00036 -0.05293 -0.03415 0.01776 -0.03089 0.04081 0.00397 -0.20115 0.15140 0.09331 0.02138 -0.13560 0.00241 0.00160 0.00073 -0.00523 0.00024 -0.00157 -0.00289 -0.00122 0.02396 0.00094 -0.00233 -0.04455 -0.00224 0.00313 -0.02796 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74094 1.22755 0.97438 1.00789 1.19120 0.25694 1.79777 1.79802 1.80153 0.20867 0.20848 0.20695 0.72346 0.72375 0.77086 0.45222 0.40860 0.25412 1.13235 0.85939 0.94337 0.94364 1.19526 1.00300 1.26452 0.48116 0.26650 0.48403 1.13261 0.85894 0.96880 1.00262 1.19549 1.08965 1.10365 0.41781 0.35984 0.36250 1.13259 0.85897 0.96705 1.00489 1.22421 1.21601 0.95300 0.44737 0.43165 0.26597 1.15898 0.83132 0.79854 0.69416 0.93131 0.96243 1.23018 0.06727 0.08416 0.42506 1.15902 0.83133 0.80700 0.74736 0.90471 0.91137 1.29048 0.11973 0.14613 0.48912 1.15931 0.83104 0.82222 0.83620 0.87174 1.09217 1.08460 0.17426 0.38847 0.30714 1.17434 0.81410 0.76428 0.27880 0.83425 0.94481 0.82423 -0.09655 -0.18140 0.16742 1.17434 0.81410 0.76841 0.25930 0.80593 0.95737 0.83914 -0.10208 -0.23830 0.17662 1.17429 0.81408 0.74899 0.51768 0.92613 0.92877 0.79664 0.06097 0.12634 0.25512 1.17429 0.81405 0.74788 0.52418 0.92357 0.93351 0.79416 0.04217 0.15036 0.25319 1.17427 0.81411 0.74367 0.54097 0.92338 0.91958 0.81453 0.14229 0.12668 0.25494 1.17427 0.81409 0.74415 0.53550 0.93315 0.91302 0.81158 0.11863 0.10848 0.27035 1.17423 0.81440 0.73456 0.69348 0.88884 0.87479 0.94098 0.18139 0.14974 0.21343 1.17423 0.81440 0.73459 0.69340 0.93215 0.83289 0.93942 0.21902 0.11520 0.21102 0.51982 0.24030 0.52044 0.24176 0.51926 0.25446 0.51955 0.24269 0.49754 0.19074 0.51959 0.26057 0.51616 0.25819 0.51571 0.24620 0.51619 0.25788 0.51559 0.24466 0.51966 0.26255 0.48626 0.17392 0.46599 0.12208 4.7023 -2.4793 0.8953 5.3907 -104.2344 -84.8077 -103.5542 10.9586 0.0835 0.2164 -6.7023 12.7244 -6.0221 10.9586 0.0835 0.2164 289.4166 -2.3791 8.0831 11.4596 -50.9960 -18.7518 33.0890 -6.4198 -8.0219 -4.5899 -7250.3509 -573.6834 -263.9809 158.4890 129.3506 47.3006 0.4971 -27.5715 2.4650 -1169.6176 -1291.0447 -149.4091 45.5767 27.7603 24.4876 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 0 218.1688999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,7,6,5;3,4,1;2/E:(1,2)(3,4)(5,6);(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.1,2.1;/rA:28SOO1O1NN2N2C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s5;s6;s8;s8;s9s10;s9s11;s5;s5;s10;s11;s12;s13;s2;s14;s14;s14;s15;s15;s15;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364447 0.000000 1.628546 3.085715 0.000000 1.624626 2.966909 2.702680 0.000000 7.754246 7.418131 6.338972 8.518096 0.000000 4.344138 2.562813 4.130657 5.199622 5.656542 0.000000 5.388465 3.335460 5.365535 6.207497 6.416309 1.309804 0.000000 6.649089 6.105776 5.357837 7.457902 1.387800 4.268854 5.052895 0.000000 4.861030 3.590890 4.155573 5.738584 4.244841 1.413020 2.335478 2.857046 0.000000 5.305793 5.057201 3.953347 6.110369 2.459652 3.713748 4.780674 1.435952 2.448711 0.000000 7.037418 6.020710 5.982004 7.879426 2.462364 3.759025 4.203807 1.442403 2.447984 2.466371 0.000000 4.255399 3.696669 3.172210 5.123671 3.736037 2.424660 3.613541 2.467416 1.425014 1.398600 2.833473 0.000000 6.283895 4.936533 5.496212 7.143221 3.734368 2.498029 2.811993 2.468374 1.427600 2.832988 1.394267 2.464025 0.000000 7.795983 7.884716 6.252802 8.483783 1.473382 6.509038 7.442416 2.479397 5.145717 2.869857 3.812419 4.268333 4.947632 0.000000 9.103518 8.560646 7.739743 9.881804 1.472750 6.540773 7.079057 2.484076 5.149736 3.810956 2.876866 4.951305 4.271044 2.543530 0.000000 5.273041 5.486879 3.755116 6.007521 2.722686 4.568302 5.725278 2.203676 3.427769 1.092448 3.467684 2.144311 3.925179 2.526358 4.190240 0.000000 8.118882 7.013014 7.071979 8.953589 2.715592 4.641456 4.863429 2.204523 3.432459 3.464074 1.093275 3.926684 2.147714 4.183705 2.523689 4.386236 0.000000 3.201991 3.050732 2.092358 4.095731 4.613594 2.654575 3.956070 3.454415 2.199280 2.156337 3.931416 1.098303 3.465705 4.887757 5.922332 2.448302 5.024648 0.000000 6.918121 5.284812 6.318231 7.763671 4.629545 2.734648 2.507384 3.466760 2.176286 3.927167 2.170775 3.447970 1.094449 5.932194 4.918195 5.019170 2.485922 4.362122 0.000000 3.042303 1.088779 3.244676 3.817507 6.542086 1.481633 2.404151 5.191601 2.544275 4.278507 4.988178 2.882582 3.861561 7.144678 7.610305 4.870727 5.958412 2.503183 4.205169 0.000000 7.389905 7.716556 5.797765 8.209225 2.143811 6.500193 7.493265 2.821997 5.201996 2.870196 4.185947 4.197915 5.182189 1.107453 3.273980 2.328261 4.678180 4.673998 6.201040 7.030886 0.000000 8.873854 8.980530 7.315177 9.537176 2.111823 7.544030 8.422220 3.381917 6.159829 3.953972 4.574050 5.351564 5.820750 1.100480 2.573838 3.613703 4.728259 5.988178 6.739930 8.228836 1.787607 0.000000 7.432582 7.598417 5.914505 7.929789 2.141822 6.468448 7.487618 2.804265 5.172089 2.844420 4.168606 4.166562 5.159500 1.107054 3.292163 2.314078 4.665557 4.653227 6.179704 6.946684 1.793273 1.786813 0.000000 9.858109 9.485083 8.417563 10.607198 2.110490 7.566506 8.155178 3.384066 6.162152 4.569930 3.960453 5.822136 5.353601 2.572247 1.100464 4.732292 3.611658 6.722995 6.018543 8.571319 3.323837 2.127235 3.362216 0.000000 9.317875 8.689373 8.001476 10.237336 2.143255 6.521752 6.928592 2.813777 5.184049 4.169290 2.858766 5.167164 4.177925 3.287389 1.107374 4.669341 2.319044 6.172351 4.689933 7.692897 3.749507 3.358805 4.169060 1.785385 0.000000 9.404019 8.642941 8.133546 10.066573 2.144672 6.548369 6.981256 2.830998 5.209254 4.190980 2.878846 5.191304 4.202820 3.280064 1.107674 4.693025 2.328968 6.205911 4.714080 7.674357 4.156439 3.329220 3.763637 1.785944 1.794983 0.000000 5.214012 3.001751 5.507472 5.959350 7.389767 1.899186 1.050021 6.012133 3.202260 5.597066 5.235543 4.322465 3.848100 8.347466 8.107151 6.465951 5.912581 4.438400 3.538748 2.343841 8.350347 9.355708 8.335880 9.176563 7.967029 8.011871 0.000000 2.722140 0.988756 3.522414 2.743702 7.765424 3.082322 3.787438 6.479843 4.053241 5.439046 6.407634 4.134300 5.348977 8.204153 8.905909 5.834137 7.383250 3.501558 5.678937 1.738830 8.131312 9.287460 7.802237 9.818512 9.129260 8.895655 3.418262 0.000000 0.7982804 0.2247840 0.1794821 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6268 LenP2D= 20258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1098.74494143673 -1098.41493900980 0.330002426929 -1098.97036470223 -0.555425692431 -1097.03815912660 1.932205575639 -1099.25264573778 -2.214486611181 -1099.32441881602 -0.071773078241 -1099.35889871463 -0.034479898610 -1099.36027805964 -0.001379345011 -1099.36074633755 -0.000468277916 -1099.36079195951 -0.000045621954 -1099.36079991650 -0.000007956993 -1099.36086058648 -0.000060669980 -1099.36086030357 0.000000282911 -1099.36086088257 -0.000000579004 -1099.36086095969 -0.000000077114 -1099.36086099057 -0.000000030886 -1099.36086099358 -0.000000003009 -1099.36086099374 -0.000000000159 -1099.36086099378 -0.000000000042 -1099.36086099380 -0.000000000011 -1099.36086099 20 1.096906343467e+03 -4.823376378408e+03 1.507448439341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85002602e+00 -9.75435433e-01 3.52231520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 0.060910389 -0.053383653 0.015470847 -0.035546011 -0.069830110 0.020699309 -0.072426752 0.093324032 0.114402961 0.006052314 0.048971790 -0.158699736 -0.000877062 0.000164899 -0.000420234 -0.011194684 0.004693643 -0.002211517 0.060645113 -0.012355429 0.006884724 0.037508395 -0.006822450 -0.000620400 -0.029373374 -0.014672290 -0.002231989 -0.009394091 0.016819078 0.000142841 -0.011551272 -0.012403952 0.000231261 0.002371876 0.013586607 -0.001193842 0.003374912 -0.014845889 0.002920246 0.000954342 0.001260571 -0.002975890 0.000709492 -0.001140695 0.002906033 0.004952786 0.002331919 -0.000882399 0.004612712 -0.003643116 0.000669438 -0.003340153 0.005880587 -0.001395513 -0.006140873 -0.002479470 -0.000261053 -0.003330645 0.007410358 0.005358706 0.004442949 0.011484808 -0.005119972 0.004040991 -0.003956639 0.000363909 -0.003687774 0.004818501 0.004561539 0.004998273 0.002641689 -0.000597301 -0.005170161 -0.003426953 -0.004196371 0.001229477 -0.012384308 0.005264240 -0.006793429 0.002133343 0.006347245 0.002022258 -0.004176872 -0.005417081 0.158699736 0.030206344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.55218926183 -1099.55219676124 -0.000007499407 -1099.55201841444 0.000178346794 -1099.55219585419 -0.000177439754 -1099.55220795845 -0.000012104250 -1099.55221147639 -0.000003517944 -1099.55221153465 -0.000000058265 -1099.55221153791 -0.000000003261 -1099.55221153943 -0.000000001512 -1099.55221153954 -0.000000000117 -1099.55221153955 -0.000000000006 -1099.55221154 11 1.095254166851e+03 -4.698971106461e+03 1.447748716471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74138 1.22685 0.98296 1.00300 1.22234 0.72644 1.79488 1.79546 1.79420 0.20977 0.21050 0.21136 0.66786 0.66445 0.63899 0.28146 0.39601 0.48637 1.13231 0.85959 0.93504 0.92616 1.20447 1.16595 1.08064 0.48632 0.47877 0.43821 1.13283 0.85898 0.97629 1.01557 0.94722 1.18910 1.12632 0.32670 0.51998 0.49411 1.13287 0.85894 0.98116 1.01601 1.20161 1.02700 1.02305 0.50069 0.40447 0.41934 1.15911 0.83117 0.81234 0.70763 0.94840 1.00762 1.12881 0.07065 0.14915 0.32827 1.15976 0.83030 0.88031 0.81006 1.06819 0.97074 0.86407 0.30835 0.13112 0.27316 1.16006 0.83018 0.90868 0.90938 1.04758 0.92532 0.84077 0.17972 0.20879 0.27289 1.17444 0.81408 0.77084 0.32445 0.85113 0.89082 0.81543 -0.09795 -0.06136 0.09728 1.17433 0.81408 0.76253 0.33712 0.82907 0.90459 0.86467 -0.07791 -0.06219 0.11632 1.17431 0.81411 0.74737 0.53667 0.90246 0.89784 0.83827 0.01617 0.17908 0.23920 1.17432 0.81409 0.74739 0.54173 0.94029 0.86951 0.82298 0.08496 0.10194 0.21164 1.17441 0.81389 0.75714 0.59957 0.95969 0.86721 0.77451 0.19921 0.08987 0.15710 1.17439 0.81401 0.75436 0.56743 0.91496 0.89828 0.79664 0.06598 0.16602 0.20011 1.17425 0.81438 0.73413 0.71008 0.95681 0.82153 0.91013 0.22467 0.11648 0.18028 1.17425 0.81438 0.73394 0.70911 0.83387 0.91270 0.94201 0.14273 0.18008 0.20147 0.51569 0.22744 0.51703 0.23944 0.50037 0.17959 0.50918 0.21654 0.41666 0.15603 0.50953 0.24280 0.51291 0.26487 0.50966 0.24220 0.51268 0.26231 0.51008 0.24579 0.51003 0.24700 0.50531 0.24354 0.47450 0.16411 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 S 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 0.945722 -0.707457 -0.587100 -0.565141 -0.143150 -0.296063 -0.283371 0.420851 0.337393 -0.345481 -0.308850 -0.392620 -0.352172 -0.642748 -0.644539 0.256874 0.243523 0.320032 0.274282 0.427315 0.247671 0.222223 0.248139 0.225010 0.244134 0.242973 0.251157 0.361393 0.00000 3.21175994e+00 -8.93948268e-01 4.18622409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1635 -2.2722 1.0640 8.5403 -75.8988 -107.1819 -95.1058 14.1191 -5.0972 -0.8344 16.8300 -14.4531 -2.3770 14.1191 -5.0972 -0.8344 195.8615 -47.5708 39.6686 58.4812 -56.8514 13.0114 -14.0538 -2.9431 14.1971 -10.6959 -4921.9856 -1512.3566 -607.9341 621.6016 -202.9689 523.1558 369.8721 -158.7520 357.6489 -1230.2658 -893.9331 -328.6485 46.7234 -62.0707 106.2274 0 -1099.5522115 6.534E-9 7.308E-5 12.5127301,-10.7455213,-1.7672088,10.4971938,-3.7896566,-0.6203203 C01 [X(C8H13N3O3S1)] 3.2117599 -0.8939483 0.4186224 @ 0.000187051 0.000295775 -0.000117608 -0.000072089 -0.000148665 0.000067156 -0.000080739 -0.000025335 0.000011510 -0.000075032 -0.000117705 0.000059329 -0.000013511 -0.000035738 0.000003862 0.000306964 -0.000106142 -0.000219205 -0.000131826 0.000086527 0.000163901 0.000018462 0.000012273 0.000005028 -0.000127606 -0.000048116 0.000040666 -0.000024895 0.000006877 0.000000466 -0.000020592 -0.000017762 0.000004712 0.000042543 0.000025600 -0.000036782 0.000027360 0.000028301 -0.000009891 0.000012938 0.000005701 -0.000015326 -0.000002246 0.000022919 -0.000003268 -0.000004762 -0.000003226 0.000001888 -0.000003939 -0.000000277 -0.000005923 -0.000005787 0.000001708 0.000015258 0.000006245 -0.000012136 0.000002326 -0.000027113 0.000035886 -0.000048564 -0.000002750 -0.000006906 0.000012488 -0.000001453 -0.000008957 -0.000010556 0.000008128 -0.000002139 0.000001605 0.000000325 0.000004199 0.000014181 0.000009948 -0.000001343 -0.000010452 -0.000010307 -0.000007655 -0.000011783 0.000006998 -0.000025244 0.000075206 -0.000022316 0.000041580 0.000009776 218.1688999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,7,6,5;3,4,1;2/E:(1,2)(3,4)(5,6);(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.1,2.1;/rA:28SOO1O1NN2N2C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s5;s6;s8;s8;s9s10;s9s11;s5;s5;s10;s11;s12;s13;s2;s14;s14;s14;s15;s15;s15;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000033688 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H13N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1688999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,7,6,5;3,4,1;2/E:(1,2)(3,4)(5,6);(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.1,2.1;/rA:28SOO1O1NN2N2C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s5;s6;s8;s8;s9s10;s9s11;s5;s5;s10;s11;s12;s13;s2;s14;s14;s14;s15;s15;s15;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31661.inp" -scrdir="/scratch/" chk=000033688-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033688 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 32 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 31.9720718 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 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 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| 0.000288 0.000079 0.139489 0.031879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.163121e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.4160155475 184 424 184 61 61 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 28 28 28 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 0 218.1688999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,7,6,5;3,4,1;2/E:(1,2)(3,4)(5,6);(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.1,2.1;/rA:28SOO1O1NN2N2C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s5;s6;s8;s8;s9s10;s9s11;s5;s5;s10;s11;s12;s13;s2;s14;s14;s14;s15;s15;s15;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364448 0.000000 1.628546 3.085716 0.000000 1.624626 2.966909 2.702680 0.000000 7.754246 7.418132 6.338973 8.518096 0.000000 4.344138 2.562813 4.130658 5.199623 5.656543 0.000000 5.388464 3.335459 5.365535 6.207497 6.416309 1.309803 0.000000 6.649089 6.105776 5.357837 7.457902 1.387801 4.268853 5.052895 0.000000 4.861029 3.590889 4.155574 5.738584 4.244842 1.413020 2.335478 2.857046 0.000000 5.305793 5.057201 3.953347 6.110369 2.459652 3.713748 4.780674 1.435952 2.448712 0.000000 7.037418 6.020710 5.982004 7.879426 2.462364 3.759025 4.203807 1.442403 2.447984 2.466371 0.000000 4.255398 3.696669 3.172210 5.123671 3.736038 2.424660 3.613541 2.467416 1.425014 1.398600 2.833474 0.000000 6.283895 4.936533 5.496212 7.143222 3.734369 2.498029 2.811993 2.468374 1.427600 2.832989 1.394267 2.464026 0.000000 7.795983 7.884716 6.252802 8.483784 1.473381 6.509039 7.442416 2.479398 5.145718 2.869857 3.812419 4.268333 4.947633 0.000000 9.103517 8.560645 7.739742 9.881804 1.472749 6.540773 7.079056 2.484075 5.149736 3.810955 2.876866 4.951304 4.271044 2.543529 0.000000 5.273041 5.486879 3.755116 6.007521 2.722686 4.568302 5.725277 2.203676 3.427769 1.092447 3.467684 2.144311 3.925179 2.526358 4.190239 0.000000 8.118882 7.013013 7.071979 8.953589 2.715593 4.641455 4.863428 2.204523 3.432459 3.464074 1.093275 3.926684 2.147714 4.183706 2.523690 4.386236 0.000000 3.201990 3.050731 2.092357 4.095731 4.613595 2.654575 3.956070 3.454416 2.199280 2.156338 3.931417 1.098303 3.465706 4.887758 5.922332 2.448302 5.024648 0.000000 6.918121 5.284811 6.318232 7.763671 4.629546 2.734648 2.507384 3.466759 2.176286 3.927167 2.170775 3.447971 1.094448 5.932194 4.918194 5.019169 2.485922 4.362122 0.000000 3.042303 1.088779 3.244676 3.817507 6.542086 1.481634 2.404151 5.191601 2.544274 4.278507 4.988178 2.882582 3.861561 7.144678 7.610304 4.870726 5.958411 2.503183 4.205169 0.000000 7.389905 7.716556 5.797765 8.209225 2.143811 6.500194 7.493265 2.821998 5.201996 2.870196 4.185947 4.197916 5.182189 1.107453 3.273979 2.328261 4.678181 4.673999 6.201040 7.030887 0.000000 8.873853 8.980529 7.315177 9.537175 2.111822 7.544030 8.422220 3.381917 6.159829 3.953971 4.574049 5.351564 5.820750 1.100480 2.573838 3.613703 4.728260 5.988178 6.739930 8.228835 1.787607 0.000000 7.432581 7.598417 5.914504 7.929789 2.141821 6.468448 7.487617 2.804265 5.172089 2.844419 4.168606 4.166562 5.159499 1.107054 3.292163 2.314077 4.665558 4.653227 6.179704 6.946683 1.793273 1.786813 0.000000 9.858108 9.485082 8.417563 10.607197 2.110489 7.566505 8.155178 3.384066 6.162152 4.569929 3.960453 5.822135 5.353600 2.572246 1.100464 4.732292 3.611658 6.722995 6.018543 8.571318 3.323837 2.127234 3.362216 0.000000 9.317874 8.689372 8.001475 10.237336 2.143255 6.521752 6.928592 2.813777 5.184049 4.169290 2.858765 5.167164 4.177924 3.287389 1.107373 4.669341 2.319045 6.172352 4.689933 7.692896 3.749507 3.358805 4.169060 1.785385 0.000000 9.404018 8.642941 8.133546 10.066573 2.144671 6.548368 6.981256 2.830998 5.209254 4.190979 2.878846 5.191304 4.202820 3.280063 1.107674 4.693024 2.328968 6.205912 4.714080 7.674357 4.156439 3.329220 3.763637 1.785943 1.794983 0.000000 5.214012 3.001751 5.507473 5.959351 7.389768 1.899187 1.050022 6.012134 3.202261 5.597067 5.235544 4.322466 3.848100 8.347467 8.107151 6.465951 5.912581 4.438401 3.538748 2.343842 8.350348 9.355708 8.335880 9.176563 7.967029 8.011871 0.000000 2.722141 0.988756 3.522415 2.743702 7.765425 3.082323 3.787438 6.479843 4.053241 5.439046 6.407634 4.134300 5.348977 8.204153 8.905908 5.834137 7.383249 3.501558 5.678936 1.738829 8.131313 9.287460 7.802237 9.818511 9.129260 8.895655 3.418262 0.000000 C8H13N3O3S 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 0 218.1688999999999 AuxInfo=1/0/N:14,15,12,13,10,11,9,8,7,6,5;3,4,1;2/E:(1,2)(3,4)(5,6);(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.1,2.1;/rA:28SOO1O1NN2N2C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s5;s6;s8;s8;s9s10;s9s11;s5;s5;s10;s11;s12;s13;s2;s14;s14;s14;s15;s15;s15;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7982803 0.2247841 0.1794821 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= 7260 NPrTT= 36399 LenC2= 6268 LenP2D= 20258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1098.97884822068 -1099.07065971966 -0.091811498982 -1094.34115445558 4.729505264086 -1099.14673508017 -4.805580624595 -1098.73742081046 0.409314269708 -1099.49490688470 -0.757486074231 -1099.51529734562 -0.020390460923 -1099.54818393035 -0.032886584730 -1099.55115241708 -0.002968486735 -1099.55160833710 -0.000455920017 -1099.55206725558 -0.000458918485 -1099.55207420693 -0.000006951343 -1099.55212850748 -0.000054300552 -1099.55215273311 -0.000024225630 -1099.55216213973 -0.000009406625 -1099.55213971176 0.000022427971 -1099.55213938696 0.000000324805 -1099.55213928305 0.000000103907 -1099.55213974281 -0.000000459759 -1099.55213996141 -0.000000218600 -1099.55213999830 -0.000000036886 -1099.55213999947 -0.000000001175 -1099.55213999985 -0.000000000377 -1099.55213999987 -0.000000000016 -1099.55214000 24 1.095254501069e+03 -4.698971781544e+03 1.447749124927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.62D-15 1.15D-09 XBig12= 1.38D+03 3.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.62D-15 1.15D-09 XBig12= 7.58D+02 6.53D+00. 84 vectors produced by pass 2 Test12= 8.62D-15 1.15D-09 XBig12= 3.60D+00 3.86D-01. 84 vectors produced by pass 3 Test12= 8.62D-15 1.15D-09 XBig12= 2.97D-03 8.96D-03. 62 vectors produced by pass 4 Test12= 8.62D-15 1.15D-09 XBig12= 8.40D-07 1.03D-04. 11 vectors produced by pass 5 Test12= 8.62D-15 1.15D-09 XBig12= 4.46D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 8.62D-15 1.15D-09 XBig12= 1.07D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.909 47.623 187.775 8.569 -1.665 79.117 621.362 234.328 510.648 59.443 -11.074 168.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.400S Tue May 2 14:21:32 2017 -88.22555 -18.76399 -18.76391 -18.75651 -14.07330 -14.05773 -14.03882 -9.97385 -9.95413 -9.95142 -9.94483 -9.92358 -9.92321 -9.91744 -9.91545 -7.81900 -5.83978 -5.83729 -5.83295 -0.95305 -0.95075 -0.89966 -0.89792 -0.86630 -0.79095 -0.72598 -0.70258 -0.67997 -0.66177 -0.59421 -0.57185 -0.56610 -0.52903 -0.49729 -0.49617 -0.46607 -0.45160 -0.44061 -0.41759 -0.41034 -0.39751 -0.39109 -0.38855 -0.38395 -0.38119 -0.37498 -0.36714 -0.36331 -0.35946 -0.35227 -0.33501 -0.31396 -0.28888 -0.26864 -0.24917 -0.24590 -0.24390 -0.22853 -0.21961 -0.20669 -0.19265 -0.13199 -0.11949 -0.04992 -0.01717 -0.00196 0.02344 0.04727 0.05907 0.06370 0.07494 0.08387 0.09345 0.09721 0.11480 0.12036 0.12131 0.14352 0.15365 0.16447 0.16730 0.17320 0.19340 0.19493 0.19642 0.21494 0.22865 0.24253 0.27065 0.27976 0.28320 0.29885 0.30404 0.30548 0.32107 0.33050 0.33384 0.33978 0.34457 0.35167 0.35822 0.37581 0.38936 0.39458 0.40120 0.40820 0.41763 0.42809 0.43702 0.45155 0.46387 0.46888 0.47440 0.48298 0.49190 0.50403 0.53311 0.53762 0.56163 0.57248 0.59798 0.61029 0.61563 0.62439 0.63659 0.64040 0.64939 0.67577 0.68938 0.71725 0.73395 0.75565 0.76622 0.79377 0.80268 0.82499 0.83849 0.85629 0.89103 0.90661 0.92509 0.93868 0.97134 0.99035 1.00580 1.00820 1.02615 1.03645 1.07433 1.08069 1.08459 1.10770 1.12346 1.14918 1.17846 1.23357 1.27076 1.28586 1.33551 1.37179 1.39628 1.45047 1.54069 1.57104 1.73836 5.01305 5.04643 5.06384 7.09832 22.26718 22.50302 22.54721 22.56250 22.56490 22.61717 22.72314 22.77354 31.37264 31.50183 31.53054 41.37403 41.41341 41.53240 191.28448 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 S 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 0.945812 -0.707470 -0.587147 -0.565170 -0.143084 -0.296144 -0.283339 0.420735 0.337539 -0.345603 -0.308677 -0.392777 -0.352064 -0.642786 -0.644467 0.256874 0.243504 0.320043 0.274282 0.427319 0.247683 0.222204 0.248153 0.224979 0.244125 0.242955 0.251143 0.361379 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 S O O O N N N C C C C C C C C 0.945812 0.081228 -0.587147 -0.565170 -0.143084 -0.296144 -0.032196 0.420735 0.337539 -0.088729 -0.065173 -0.072734 -0.077781 0.075254 0.067591 0.00000 -3.34585129e+00 3.04925165e-01 -3.39110062e-02 2.49909081e+02 4.76234928e+01 1.87774756e+02 8.56859181e+00 -1.66537334e+00 7.91165554e+01 -13.3371 -8.4372 -0.0021 -0.0007 0.0016 2.0273 24.6300 32.6278 40.5651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4863 32.6184 40.5438 53.5613 69.6912 79.1371 89.1840 111.6065 127.1478 173.8733 178.8372 188.5335 191.3596 212.8317 275.3938 277.4714 323.1362 359.8474 374.0912 383.8200 432.1578 456.0341 465.1100 489.8717 520.6463 601.4829 631.2994 704.7129 725.2038 734.0865 815.7469 831.0358 832.3427 846.9656 875.2975 916.6588 935.8294 982.2522 988.6627 1002.5492 1055.9844 1099.4995 1111.9553 1136.0250 1165.3168 1183.5713 1240.7629 1250.1968 1275.1493 1315.0946 1342.8797 1377.1736 1399.0313 1432.4733 1453.6725 1466.2048 1467.4060 1474.2105 1479.7634 1491.0374 1501.2188 1528.4931 1551.7746 1593.7828 1629.4959 2000.6604 2958.6006 2965.6471 3031.0262 3036.0170 3097.6548 3106.8641 3117.1424 3155.0823 3174.8106 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