Gaussian 09 GINC-KIMIK2034 CBGUSER 000032982 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 138.1024 0 1 AuxInfo=1/0/N:7,8,3,10,5,9,4,11,6,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:26ONCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s6;s9;s1s10;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21254.inp" -scrdir="/scratch/" chk=000032982.chk nprocshared=4 mem=7GB #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 000032982 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 6 11 4 7 8 4 5 12 13 14 15 6 16 17 9 18 19 20 21 22 23 10 24 11 25 26 1.3421 1.359 1.4583 1.464 1.4638 1.5278 1.5319 1.0979 1.0951 1.0981 1.0973 1.5079 1.0967 1.0968 1.3493 1.0958 1.0961 1.0957 1.0943 1.0972 1.0962 1.4153 1.0804 1.3754 1.0805 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 7 4 4 4 5 5 12 2 2 2 3 3 14 3 3 3 6 6 16 1 1 5 2 2 2 18 18 19 2 2 2 21 21 22 6 6 10 9 9 11 1 1 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 8 5 12 13 12 13 13 3 14 15 14 15 15 6 16 17 16 17 17 5 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 10 26 26 105.1392 110.6087 110.6219 110.291 111.1339 110.2851 111.1719 109.7235 107.2296 107.1713 110.3147 111.2745 109.5234 109.8737 108.5603 107.2051 111.5391 109.8842 110.1843 109.3481 108.536 107.2406 114.8161 113.2401 131.9438 110.5653 112.1628 110.623 108.3663 106.5234 108.4001 111.9666 110.2963 112.5835 104.6488 109.4736 107.4819 104.9364 127.5599 127.5037 106.116 127.6088 126.2752 110.5683 115.6325 133.7991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 16 16 17 17 1 1 5 5 6 6 24 24 9 9 25 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 6 6 11 11 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 5 9 10 26 3 14 15 3 14 15 18 19 20 18 19 20 21 22 23 21 22 23 2 14 15 2 14 15 2 14 15 6 16 17 6 16 17 6 16 17 1 9 1 9 1 9 10 24 10 24 11 25 11 25 1 26 1 26 -179.9898 0.0077 -0.0016 -179.993 -178.5951 59.1862 -59.1634 58.8998 -63.3188 178.3315 58.8051 -62.2734 176.5644 -178.4968 60.4246 -60.7376 -73.5726 170.329 50.2818 163.7371 47.6386 -72.4086 179.1489 -57.8112 59.135 57.2371 -179.723 -62.7768 -61.4933 61.5465 178.4927 178.4823 -60.0837 57.87 -59.2796 62.1544 -179.8919 56.7954 178.2294 -63.8169 -58.126 121.877 -179.8707 0.1323 63.4467 -116.5503 -0.0105 179.9897 179.9865 -0.0133 0.0088 -179.9986 -179.9914 0.0012 -0.0046 179.9847 -179.9974 -0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4320 LenP2D= 14845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.35D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00301 0.00367 0.00640 0.00845 0.00928 0.01633 0.02104 0.02336 0.02373 0.02523 0.02719 0.03705 0.04001 0.04419 0.04876 0.05281 0.05408 0.05607 0.07041 0.07066 0.07435 0.07510 0.08192 0.09476 0.09599 0.11985 0.12913 0.12958 0.15107 0.15934 0.15987 0.16002 0.16004 0.16033 0.16068 0.16111 0.16515 0.17784 0.19263 0.21797 0.22010 0.22554 0.24106 0.24933 0.29016 0.29419 0.30109 0.31582 0.33727 0.33927 0.33991 0.34014 0.34029 0.34056 0.34066 0.34126 0.34169 0.34180 0.34280 0.34610 0.35913 0.35975 0.36041 0.36420 0.36821 0.38382 0.39671 0.45833 0.50822 0.52640 0.56173 RFO step: Lambda=-5.91086298D-08. 1 2 0.00097037 0.00000050 0.00000036 0.00000004 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 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 2.67836 2.66294 2.80099 2.79199 2.79170 2.91399 2.93610 2.08981 2.08849 2.12553 2.09474 2.83068 2.09021 2.09719 2.62001 2.08801 2.11831 2.08801 2.08370 2.08749 2.11880 2.74274 2.05691 2.61262 2.05669 2.05276 1.86596 1.95026 1.97783 1.94717 1.94130 1.90103 1.93495 1.91996 1.89152 1.87394 1.97924 1.94713 1.87230 1.90259 1.89656 1.86149 1.98372 1.91669 1.89901 1.88346 1.91375 1.86347 2.03412 1.89990 2.34916 1.91479 1.98116 1.91400 1.88408 1.88474 1.88239 1.92829 1.90817 1.97338 1.87940 1.88653 1.88528 1.87826 2.19370 2.21123 1.86418 2.21513 2.20388 1.91647 2.01927 2.34744 3.14132 -0.00027 0.00050 3.14159 -2.92557 1.20126 -0.83142 1.13978 -1.01658 -3.04926 0.98934 -1.11997 3.05664 -3.05954 1.11434 -0.99223 -1.06067 -3.12601 1.05621 3.00306 0.93772 -1.16324 3.01659 -1.08604 0.93631 0.89763 3.07817 -1.18266 -1.16062 1.01993 3.04228 3.07428 -1.09728 0.93657 -1.10103 1.01060 3.04445 0.94293 3.05456 -1.19477 -1.09906 2.04253 3.05398 -0.08761 1.03049 -2.11110 -0.00005 3.14088 3.14155 -0.00071 0.00035 -3.14147 -3.14056 0.00079 -0.00053 -3.14149 3.14130 0.00034 0.00009 0.00009 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00014 0.00005 0.00005 0.00006 -0.00011 0.00002 -0.00001 0.00000 0.00004 -0.00003 -0.00015 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00006 -0.00007 0.00001 -0.00017 0.00000 -0.00007 0.00001 -0.00001 -0.00015 -0.00009 0.00006 -0.00001 0.00007 0.00010 -0.00003 -0.00003 -0.00004 -0.00007 0.00000 -0.00001 -0.00008 0.00005 0.00005 -0.00002 0.00005 -0.00005 -0.00010 0.00001 0.00013 -0.00005 0.00006 0.00006 -0.00012 -0.00007 -0.00002 -0.00004 -0.00002 0.00014 0.00003 0.00000 -0.00009 -0.00005 0.00019 -0.00004 0.00000 0.00000 -0.00007 0.00007 0.00005 -0.00006 0.00000 0.00003 -0.00016 0.00013 -0.00018 0.00000 -0.00004 -0.00004 0.00025 0.00019 0.00026 0.00029 0.00023 0.00030 -0.00014 -0.00005 -0.00004 -0.00014 -0.00005 -0.00004 -0.00059 -0.00076 -0.00066 -0.00050 -0.00068 -0.00058 0.00070 0.00073 0.00076 0.00062 0.00066 0.00069 0.00067 0.00070 0.00073 0.00049 0.00050 0.00036 0.00064 0.00065 0.00051 0.00051 0.00053 0.00039 -0.00079 -0.00104 -0.00077 -0.00102 -0.00079 -0.00103 0.00004 0.00002 0.00027 0.00025 -0.00006 -0.00003 -0.00004 -0.00001 0.00006 0.00006 0.00003 0.00002 0.00015 0.00014 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00011 -0.00010 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00005 -0.00004 0.00011 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00007 0.00009 0.00002 0.00000 0.00004 0.00001 -0.00006 -0.00002 0.00000 0.00005 -0.00001 -0.00006 0.00002 0.00000 0.00008 -0.00009 0.00002 0.00003 -0.00001 -0.00002 -0.00006 -0.00009 0.00015 -0.00043 -0.00050 0.00041 0.00019 0.00035 0.00043 0.00042 0.00034 0.00041 0.00041 0.00014 0.00011 0.00010 0.00010 0.00007 0.00006 0.00008 0.00012 0.00009 0.00001 0.00005 0.00002 0.00011 0.00002 -0.00001 0.00011 0.00002 -0.00001 0.00014 0.00006 0.00003 -0.00009 -0.00004 -0.00006 -0.00010 -0.00005 -0.00007 -0.00013 -0.00009 -0.00010 -0.00111 -0.00103 -0.00112 -0.00103 -0.00112 -0.00103 0.00039 0.00027 0.00031 0.00019 -0.00014 -0.00010 -0.00001 0.00003 -0.00017 0.00011 -0.00021 0.00007 0.00024 0.00027 0.00003 0.00008 0.00005 -0.00012 0.00007 -0.00001 0.00001 0.00000 -0.00002 -0.00013 0.00002 -0.00003 -0.00010 -0.00003 -0.00003 -0.00004 -0.00003 -0.00006 -0.00001 -0.00013 0.00000 -0.00010 0.00000 0.00000 -0.00012 0.00002 -0.00004 -0.00001 0.00010 0.00008 -0.00001 -0.00003 -0.00004 -0.00009 -0.00005 -0.00004 0.00003 0.00004 0.00007 -0.00005 0.00004 -0.00007 -0.00008 0.00006 0.00010 -0.00006 0.00004 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00008 0.00001 0.00000 -0.00004 -0.00006 0.00013 -0.00002 0.00000 0.00008 -0.00016 0.00008 0.00008 -0.00006 -0.00002 -0.00003 -0.00026 0.00028 -0.00061 -0.00049 0.00037 0.00015 0.00060 0.00061 0.00068 0.00063 0.00064 0.00071 0.00000 0.00007 0.00007 -0.00004 0.00002 0.00002 -0.00051 -0.00064 -0.00057 -0.00050 -0.00063 -0.00056 0.00081 0.00075 0.00076 0.00073 0.00068 0.00068 0.00081 0.00075 0.00076 0.00040 0.00046 0.00030 0.00054 0.00060 0.00044 0.00038 0.00044 0.00029 -0.00191 -0.00206 -0.00189 -0.00205 -0.00192 -0.00207 0.00043 0.00029 0.00058 0.00043 -0.00020 -0.00012 -0.00006 0.00002 -0.00011 0.00017 -0.00019 0.00009 2.67860 2.66322 2.80102 2.79207 2.79174 2.91387 2.93617 2.08980 2.08850 2.12552 2.09472 2.83055 2.09022 2.09717 2.61991 2.08798 2.11828 2.08798 2.08367 2.08743 2.11879 2.74261 2.05691 2.61251 2.05669 2.05276 1.86584 1.95028 1.97779 1.94716 1.94139 1.90111 1.93494 1.91993 1.89148 1.87384 1.97919 1.94709 1.87233 1.90263 1.89664 1.86144 1.98377 1.91662 1.89892 1.88352 1.91385 1.86341 2.03416 1.89989 2.34914 1.91474 1.98114 1.91399 1.88407 1.88483 1.88241 1.92829 1.90813 1.97332 1.87953 1.88651 1.88528 1.87834 2.19353 2.21131 1.86426 2.21507 2.20386 1.91645 2.01902 2.34772 3.14071 -0.00076 0.00087 -3.14144 -2.92497 1.20188 -0.83074 1.14041 -1.01593 -3.04855 0.98934 -1.11990 3.05671 -3.05958 1.11437 -0.99220 -1.06117 -3.12665 1.05564 3.00257 0.93709 -1.16380 3.01740 -1.08529 0.93706 0.89836 3.07885 -1.18198 -1.15981 1.02068 3.04304 3.07467 -1.09682 0.93688 -1.10050 1.01119 3.04489 0.94331 3.05500 -1.19449 -1.10097 2.04047 3.05208 -0.08966 1.02858 -2.11317 0.00038 3.14117 -3.14106 -0.00028 0.00015 3.14159 -3.14062 0.00082 -0.00064 -3.14132 3.14111 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000016 0.004278 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.330307e-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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 6 11 4 7 8 4 5 12 13 14 15 6 16 17 9 18 19 20 21 22 23 10 24 11 25 26 1.4173 1.4092 1.4822 1.4775 1.4773 1.542 1.5537 1.1059 1.1052 1.1248 1.1085 1.4979 1.1061 1.1098 1.3865 1.1049 1.121 1.1049 1.1026 1.1047 1.1212 1.4514 1.0885 1.3825 1.0884 1.0863 -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 = -0.0001|-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 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 6 4 4 7 4 4 4 5 5 12 2 2 2 3 3 14 3 3 3 6 6 16 1 1 5 2 2 2 18 18 19 2 2 2 21 21 22 6 6 10 9 9 11 1 1 10 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 8 5 12 13 12 13 13 3 14 15 14 15 15 6 16 17 16 17 17 5 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 10 26 26 106.9119 111.7416 113.3212 111.5648 111.2281 108.921 110.8644 110.0055 108.3764 107.3687 113.402 111.5624 107.2751 109.0104 108.6651 106.6555 113.6591 109.8182 108.8051 107.9143 109.65 106.7688 116.5465 108.8564 134.597 109.7095 113.5121 109.664 107.9497 107.9877 107.8531 110.483 109.3303 113.0665 107.6818 108.0899 108.0187 107.6163 125.6895 126.6941 106.8095 126.9178 126.2728 109.8059 115.6958 134.4983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 16 16 17 17 1 1 5 5 6 6 24 24 9 9 25 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 6 6 11 11 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 5 9 10 26 3 14 15 3 14 15 18 19 20 18 19 20 21 22 23 21 22 23 2 14 15 2 14 15 2 14 15 6 16 17 6 16 17 6 16 17 1 9 1 9 1 9 10 24 10 24 11 25 11 25 1 26 1 179.9845 -0.0155 0.0288 -180.0 -167.6227 68.8272 -47.6369 65.3046 -58.2456 -174.7096 56.6848 -64.1696 175.1328 -175.2985 63.8471 -56.8505 -60.7717 -179.1073 60.5165 172.0629 53.7272 -66.649 172.8381 -62.2258 53.6464 51.4302 176.3663 -67.7616 -66.4984 58.4377 174.3098 176.143 -62.8695 53.6617 -63.0846 57.9029 174.4341 54.0258 175.0133 -68.4555 -62.9714 117.0285 174.9801 -5.0199 59.0428 -120.9572 -0.0028 179.9591 -180.0027 -0.0408 0.0203 180.0069 -179.9411 0.0455 -0.0303 -179.9939 179.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:7,8,3,10,5,9,4,11,6,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:26ONCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s6;s9;s1s10;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.241190 0.000000 2.935452 2.451126 0.000000 4.347549 1.458307 1.527840 0.000000 2.402850 3.809137 1.531898 2.523634 0.000000 1.342127 4.964144 2.513250 3.865806 1.507856 0.000000 6.579494 1.464023 3.758549 2.402704 4.925994 6.230063 0.000000 5.078074 1.463813 2.858928 2.402723 4.274685 5.184098 2.402599 0.000000 2.247426 6.071008 3.658072 4.981712 2.610340 1.349266 7.325932 6.397483 0.000000 2.247655 6.951072 4.541320 5.989773 3.688371 2.192719 8.295863 7.024503 1.415308 0.000000 1.358970 6.478430 4.160227 5.629920 3.551495 2.144944 7.855720 6.289144 2.230605 1.375424 0.000000 3.260685 2.690267 1.097869 2.168565 2.164993 2.754304 4.050144 3.202039 3.614874 4.474243 4.261110 0.000000 2.574239 2.735575 1.095146 2.177672 2.130706 2.694798 4.100329 2.539515 3.951615 4.528912 3.830393 1.764819 0.000000 4.515611 2.120051 2.163530 1.098120 2.748729 4.144849 2.667393 2.700531 5.349476 6.320842 5.859180 3.075766 2.525702 0.000000 4.906505 2.097647 2.146039 1.097252 2.738750 4.145378 2.640366 3.355160 5.064025 6.241765 6.113946 2.501942 3.068145 1.767100 0.000000 3.316993 4.107645 2.166148 2.767527 1.096672 2.138232 5.056220 4.883111 2.773218 4.089902 4.282827 2.512655 3.046936 3.092546 2.526775 0.000000 2.699701 4.109767 2.170062 2.754569 1.096806 2.127937 5.061350 4.451048 3.260405 4.207339 3.908191 3.075365 2.489502 2.523011 3.070445 1.765979 0.000000 6.975355 2.114497 4.064638 2.654283 5.053388 6.422328 1.095762 3.362617 7.398473 8.495838 8.224429 4.256385 4.648150 3.011240 2.416513 4.943066 5.250150 0.000000 6.763285 2.134369 4.124024 2.705609 5.128431 6.487558 1.096103 2.688616 7.664474 8.617074 8.093598 4.656341 4.349319 2.503324 3.051329 5.328980 5.025918 1.777366 0.000000 7.332942 2.115151 4.561437 3.360676 5.856090 7.072009 1.095682 2.668026 8.156038 9.057799 8.570425 4.703432 4.785685 3.689842 3.631097 6.023971 6.051768 1.756171 1.777679 0.000000 4.437284 2.130377 2.639918 2.793904 4.078741 4.696464 3.355502 1.094259 5.855064 6.323724 5.535953 2.792903 2.076576 3.249859 3.760458 4.801073 4.405974 4.205476 3.747566 3.586839 0.000000 6.076662 2.112031 3.902123 3.354252 5.353046 6.231094 2.563714 1.097153 7.414228 7.997593 7.235289 4.095929 3.579282 3.649527 4.187813 5.918905 5.544556 3.590647 2.888610 2.357764 1.734468 0.000000 5.032778 2.139335 3.127216 2.621839 4.305083 5.249032 2.791749 1.096171 6.551183 7.141469 6.301365 3.770255 2.653919 2.456540 3.654482 5.010615 4.209154 3.781465 2.632111 3.202344 1.788505 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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 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 -18.82657 -13.98094 -9.94382 -9.93816 -9.90679 -9.89963 -9.89790 -9.89743 -9.89613 -9.89009 -9.88184 -1.05219 -0.84227 -0.73816 -0.72903 -0.67639 -0.63444 -0.61901 -0.55724 -0.54824 -0.51272 -0.49406 -0.46951 -0.43080 -0.42073 -0.41473 -0.39991 -0.39225 -0.37645 -0.35963 -0.35360 -0.34449 -0.34164 -0.32811 -0.31935 -0.31472 -0.30574 -0.28792 -0.28112 -0.24842 -0.19269 -0.15700 -0.01466 0.04020 0.07939 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1.088353 2.208248 5.596881 5.694543 7.512022 7.360037 5.088924 5.364648 9.500696 9.955561 10.234614 7.656372 9.327088 8.830346 2.755545 0.000000 2.119715 7.412198 5.098833 6.530790 4.570851 3.272172 8.811815 7.230512 3.354978 2.279607 1.086274 5.321086 4.570725 6.626762 7.114816 5.381601 4.812384 9.138780 9.105594 9.509022 6.332303 8.112848 7.378292 4.392176 2.789684 0.000000 3.3654349 0.3826206 0.3586178 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4292 LenP2D= 14653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.44D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -480.995153607487 -481.061098748059 -0.065945140572 -481.193445763791 -0.132347015732 -481.194410711860 -0.000964948069 -481.220804786303 -0.026394074443 -481.221315391328 -0.000510605026 -481.221331924030 -0.000016532702 -481.221337154897 -0.000005230867 -481.221298559846 0.000038595050 -481.221298644328 -0.000000084482 -481.221298697903 -0.000000053574 -481.221298728324 -0.000000030422 -481.221298731594 -0.000000003270 -481.221298731653 -0.000000000059 -481.221298731664 -0.000000000011 -481.221298731664 0.000000000000 -481.221298732 16 4.796813992503e+02 -2.329313517976e+03 7.639134148573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.35461949e-02 1.56161742e-01 -2.65700787e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011088810 -0.029194912 -0.013223291 0.007658766 -0.001552148 0.006298495 -0.003422284 0.003031461 -0.006138900 -0.010999709 -0.000314482 0.014122583 -0.011862148 -0.000253041 0.005281221 0.070470898 0.052056468 -0.013167131 0.003736544 0.003070869 0.009637139 0.006130854 -0.009652865 0.012977734 -0.014327354 0.021176034 0.011581314 -0.023992024 -0.012905783 0.005395931 -0.039094400 -0.030090366 0.006118073 0.001722234 0.000907324 0.005229606 0.000517356 -0.005090531 -0.000951688 0.000179895 -0.001080630 -0.016504510 0.002417096 0.006447715 0.001974470 -0.001668301 0.005576838 0.001008049 0.003285268 0.000125940 -0.007896999 -0.001398934 0.006403209 0.000620001 0.004840726 -0.000376733 -0.014700967 0.003626401 -0.004263422 0.002474765 -0.006332200 -0.000359715 0.000239099 0.006492610 -0.000019500 0.001389807 -0.002166655 -0.003522063 -0.014462289 0.001243352 0.004020333 0.000731028 -0.004777296 -0.000651914 0.001669158 -0.003369506 -0.003488089 0.000297301 0.070470898 0.013998214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -481.237650629777 -481.237666912004 -0.000016282226 -481.237666859221 0.000000052783 -481.237666976591 -0.000000117370 -481.237666987317 -0.000000010726 -481.237666990448 -0.000000003131 -481.237666990540 -0.000000000092 -481.237666990551 -0.000000000010 -481.237666990552 -0.000000000001 -481.237666991 9 4.787938146313e+02 -2.299120307905e+03 7.494443649780e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -18.817764 -13.984534 -9.951873 -9.944383 -9.914740 -9.907950 -9.906183 -9.904169 -9.902892 -9.899189 -9.889805 -1.004088 -0.830067 -0.728482 -0.718146 -0.669947 -0.630868 -0.616421 -0.556991 -0.534736 -0.509579 -0.489549 -0.463408 -0.425520 -0.418016 -0.401215 -0.395924 -0.379726 -0.375176 -0.360174 -0.350982 -0.341017 -0.338481 -0.326752 -0.318386 -0.312179 -0.305170 -0.294128 -0.283321 -0.240600 -0.193892 -0.155471 -0.025481 0.030899 0.072507 0.077253 0.099406 0.104544 0.110711 0.119748 0.125811 0.130803 0.134937 0.139782 0.149227 0.151126 0.154062 0.162789 0.168820 0.190051 0.193081 0.195284 0.201169 0.214963 0.227982 0.236228 0.240854 0.249620 0.262447 0.270139 0.281793 0.288076 0.297599 0.310421 0.317642 0.326981 0.330270 0.350446 0.355775 0.359998 0.362466 0.366852 0.375537 0.384957 0.404168 0.417732 0.429289 0.444416 0.448010 0.459973 0.475079 0.505192 0.530484 0.547331 0.593913 0.618870 0.638140 0.666791 0.699582 0.737664 0.760626 0.809489 0.836675 0.847871 0.868283 0.873456 0.912216 0.933404 0.937632 0.986244 1.015003 1.018899 1.029826 1.041590 1.069260 1.101875 1.117914 1.131920 1.135427 1.156958 1.190844 1.215506 1.238492 1.286422 1.309737 1.368081 1.408655 1.526852 1.738221 22.382810 22.442154 22.522709 22.568778 22.597510 22.602213 22.659905 22.680846 22.725067 31.536321 41.517884 29.115990 22.050131 15.956321 15.956739 15.958787 15.956907 15.957767 15.957737 15.956043 15.955154 15.957466 2.486931 1.744945 1.592221 1.677431 1.627117 1.416438 1.577068 1.480133 1.617808 1.368999 1.568381 1.194270 0.959464 1.199154 1.164789 1.173171 1.430485 1.347975 1.321608 1.328337 1.188378 1.122140 1.373331 1.147680 1.953459 1.418702 1.460505 1.164890 1.575846 1.282843 1.653365 1.818124 1.491531 1.385639 1.373317 1.398487 1.284721 1.260875 1.198870 1.111738 1.499411 1.172305 1.294759 1.142789 1.486005 1.097288 1.321111 1.089469 1.187043 1.080498 1.245545 1.337612 1.370249 1.476180 1.280412 1.197965 1.323350 1.543958 1.539965 1.469699 1.399482 1.510203 1.549069 1.595729 1.522450 1.234668 1.525290 1.765374 1.521981 1.835407 1.973773 1.854887 2.241972 1.970343 1.999915 1.732482 1.792371 1.884208 2.135985 2.366118 2.184199 1.773930 1.829218 2.399404 2.289841 2.805294 2.655766 2.226207 2.656438 2.464663 2.645483 2.645472 2.850832 2.835520 2.590830 2.855705 2.943483 3.055605 3.013254 2.958504 2.710105 2.565245 2.624484 2.574828 2.584879 2.952381 2.617966 2.596003 2.619833 2.663889 2.671758 2.687053 2.678036 2.810102 2.822304 3.314183 3.568055 5.361803 57.402312 57.402383 57.395105 57.404326 57.398827 57.403000 57.393777 57.377035 57.386004 80.072028 105.844476 4.787938146313D+02 PT1022.900S Tue May 2 23:59:25 2017 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 O N C C C C C C C C C H H H H H H H H H H H H H H H -0.187555 -0.039143 -0.394258 -0.375748 -0.523170 0.384387 -0.638749 -0.663048 -0.453292 -0.280155 -0.221324 0.230668 0.238946 0.176644 0.222382 0.225254 0.212939 0.228176 0.189736 0.228259 0.245943 0.220313 0.194270 0.265994 0.256039 0.256489 0.00000 -9.90795 -9.90618 -9.90417 -9.90289 -9.89919 -9.88980 -1.00409 -0.83007 -0.72848 -0.71815 -0.66995 -0.63087 -0.61642 -0.55699 -0.53474 -0.50958 -0.48955 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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 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 -18.81776 -13.98453 -9.95187 -9.94438 -9.91474 -9.90795 -9.90618 -9.90417 -9.90289 -9.89919 -9.88980 -1.00409 -0.83007 -0.72848 -0.71815 -0.66995 -0.63087 -0.61642 -0.55699 -0.53474 -0.50958 -0.48955 -0.46341 -0.42552 -0.41802 -0.40122 -0.39592 -0.37973 -0.37518 -0.36017 -0.35098 -0.34102 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6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13240 0.85927 0.95749 0.89450 1.09102 1.11357 1.21243 0.26567 0.28681 0.43331 1.15941 0.83092 0.83329 0.73227 0.90114 0.89619 1.20877 0.07262 0.03717 0.40785 1.17430 0.81421 0.72641 0.61647 0.84416 0.90208 0.91214 0.04520 0.16704 0.18712 1.17437 0.81420 0.73235 0.61975 0.83296 0.90029 0.88469 0.02832 0.16440 0.18195 1.17423 0.81420 0.72209 0.66567 0.85415 0.91056 0.92157 0.07091 0.18983 0.18036 1.17449 0.81398 0.77219 0.34011 0.93378 0.72680 0.84812 -0.08732 -0.04667 0.14872 1.17431 0.81432 0.73461 0.68107 0.82836 0.91479 0.92732 0.12391 0.20201 0.21420 1.17429 0.81434 0.73338 0.69206 0.95019 0.79845 0.92668 0.22838 0.09318 0.21467 1.17433 0.81422 0.74668 0.53464 0.87224 0.92154 0.84471 0.06818 0.22169 0.24088 1.17437 0.81426 0.75424 0.47519 0.92005 0.87050 0.83465 0.17723 0.01077 0.22848 1.17445 0.81418 0.77113 0.45679 0.72517 0.96132 0.85715 0.07176 0.14956 0.20137 0.51098 0.26436 0.51477 0.25618 0.50994 0.31886 0.51660 0.27670 0.51112 0.26492 0.50855 0.27903 0.51386 0.26207 0.50872 0.30590 0.51333 0.26496 0.51519 0.24836 0.51330 0.26808 0.50812 0.30753 0.51228 0.23157 0.51111 0.23965 0.51111 0.23431 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 O N C C C C C C C C C H H H H H H H H H H H H H H H -0.246460 -0.079631 -0.389128 -0.333279 -0.503574 0.375806 -0.614897 -0.625639 -0.439111 -0.259744 -0.182881 0.224660 0.229045 0.171207 0.206694 0.223964 0.212415 0.224075 0.185386 0.221716 0.236443 0.218619 0.184348 0.256148 0.249236 0.254580 0.00000 1.27385552e-01 2.22804421e-01 -1.65431782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3238 0.5663 -0.4205 0.7761 -60.5435 -63.4315 -71.3176 0.6783 -4.6334 0.8514 4.5540 1.6661 -6.2201 0.6783 -4.6334 0.8514 -39.9911 0.5558 -0.3883 -14.1936 -13.1104 10.0674 -10.5033 1.3660 5.0095 -6.7292 -3304.1239 -394.8785 -172.6502 59.5635 -30.8295 40.7536 5.4610 13.1972 -4.3420 -617.2234 -654.9325 -99.9888 16.4635 11.1892 0.4424 0 -481.237667 2.587E-9 3.378E-5 3.3858064,1.2386691,-4.6244755,0.5042773,-3.4447937,0.6329829 C01 [X(C9H15N1O1)] 0.1273856 0.2228044 -0.1654318 @ 0.000067452 -0.000077850 -0.000098608 -0.000012860 0.000004451 0.000005176 0.000039794 0.000018578 -0.000007076 -0.000024147 -0.000004089 -0.000002171 -0.000041717 -0.000019369 0.000013489 0.000000222 0.000118829 0.000068994 0.000030488 0.000009247 0.000001028 0.000006710 -0.000020844 0.000008516 -0.000008094 -0.000057066 -0.000035170 0.000064374 -0.000005799 -0.000017603 -0.000151537 0.000021277 0.000088101 -0.000005967 -0.000002425 -0.000003834 -0.000002985 0.000004937 0.000003989 0.000003312 0.000002873 0.000007874 -0.000000712 -0.000005493 -0.000009030 0.000003293 0.000001509 -0.000009464 0.000007539 -0.000002084 0.000004272 -0.000005146 -0.000004366 -0.000002886 -0.000007304 0.000003127 0.000012791 -0.000007648 0.000006905 -0.000004586 0.000010959 0.000004714 0.000003566 -0.000002940 0.000010860 -0.000007184 -0.000003331 0.000003952 0.000010400 0.000008107 0.000000553 -0.000014134 0.000001467 -0.000001205 -0.000002868 0.000030673 -0.000011223 -0.000013581 138.1024 AuxInfo=1/0/N:7,8,3,10,5,9,4,11,6,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:26ONCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s6;s9;s1s10;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000032982 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:7,8,3,10,5,9,4,11,6,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:26ONCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s6;s9;s1s10;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21849.inp" -scrdir="/scratch/" chk=000032982-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 000032982 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000037 0.012813 0.003224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.041698e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.6444851664 140 324 140 42 42 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 26 26 26 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 0 138.1024 AuxInfo=1/0/N:7,8,3,10,5,9,4,11,6,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:26ONCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s6;s9;s1s10;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507985 0.000000 3.095513 2.527919 0.000000 4.483866 1.482218 1.542016 0.000000 2.479981 3.887319 1.553718 2.554770 0.000000 1.417326 5.078786 2.554554 3.904502 1.497931 0.000000 6.845104 1.477458 3.828834 2.449945 4.981638 6.314152 0.000000 5.547746 1.477302 3.068992 2.472472 4.522204 5.493868 2.443316 0.000000 2.280626 6.196714 3.722247 5.067612 2.661270 1.386450 7.406026 6.703125 0.000000 2.284166 7.166837 4.670755 6.127324 3.779132 2.290589 8.479111 7.431912 1.451397 0.000000 1.409169 6.783676 4.350707 5.809557 3.668814 2.270810 8.153354 6.799688 2.275640 1.382536 0.000000 3.502499 2.714230 1.105879 2.169494 2.193776 2.844012 4.029013 3.348334 3.704745 4.661641 4.534687 0.000000 2.739859 2.858111 1.105181 2.193895 2.172130 2.749202 4.261452 2.829929 4.007754 4.646517 4.018921 1.781599 0.000000 4.588568 2.165068 2.184694 1.124780 2.810474 4.180170 2.812159 2.755629 5.453804 6.441644 5.983426 3.095973 2.519328 0.000000 5.022039 2.097986 2.168097 1.108490 2.728672 4.159248 2.570892 3.400351 5.144192 6.375514 6.280112 2.540155 3.094135 1.791255 0.000000 3.388605 4.157757 2.191525 2.823154 1.106091 2.118138 5.049937 5.083315 2.813780 4.168656 4.386732 2.517145 3.089128 3.216130 2.540830 0.000000 2.758521 4.162856 2.181129 2.734970 1.109787 2.143235 5.113034 4.694206 3.349644 4.321670 4.026230 3.098336 2.549799 2.524936 2.968967 1.778586 0.000000 7.107743 2.122466 4.043713 2.675862 4.990835 6.368898 1.104926 3.397803 7.336271 8.532147 8.378287 4.137633 4.715562 3.164803 2.313800 4.814304 5.187180 0.000000 7.123461 2.181941 4.284558 2.799655 5.285821 6.677129 1.120961 2.790789 7.859265 8.911208 8.492467 4.725929 4.614848 2.700535 2.983037 5.418378 5.178558 1.800231 0.000000 7.628861 2.121893 4.629294 3.403643 5.912719 7.164631 1.104929 2.670153 8.227875 9.248351 8.897793 4.669579 4.952841 3.821290 3.582425 6.007152 6.117405 1.787672 1.799128 0.000000 4.809386 2.130326 2.738805 2.747505 4.211337 4.921204 3.399429 1.102648 6.090682 6.665711 5.969263 2.923787 2.210393 3.125083 3.759980 4.914006 4.503368 4.229210 3.825102 3.646924 0.000000 6.527655 2.117320 4.047776 3.417619 5.548440 6.483607 2.640606 1.104652 7.634879 8.340270 7.720164 4.131224 3.827426 3.766289 4.206664 6.045938 5.779727 3.640405 3.071804 2.386857 1.782134 0.000000 5.708524 2.176580 3.513346 2.793138 4.769275 5.783343 2.806839 1.121221 7.090672 7.774781 7.020785 4.071555 3.146988 2.603335 3.762607 5.414175 4.679422 3.822397 2.692085 3.144799 1.800207 1.801008 0.000000 3.331676 6.499031 4.172241 5.365709 3.078596 2.206313 7.592615 7.203296 1.088471 2.275812 3.328898 4.016203 4.684545 5.842845 5.220109 2.817492 3.825333 7.365331 8.101989 8.420615 6.686669 8.100721 7.661138 0.000000 3.335252 8.175323 5.702004 7.162488 4.810439 3.343239 9.486484 8.451336 2.277880 1.088354 2.208248 5.596882 5.694544 7.512023 7.360037 5.088925 5.364649 9.500697 9.955561 10.234615 7.656372 9.327089 8.830347 2.755546 0.000000 2.119715 7.412198 5.098833 6.530790 4.570851 3.272172 8.811815 7.230512 3.354977 2.279606 1.086275 5.321086 4.570725 6.626762 7.114816 5.381601 4.812385 9.138780 9.105594 9.509022 6.332303 8.112848 7.378291 4.392176 2.789685 0.000000 C9H15NO 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 0 138.1024 AuxInfo=1/0/N:7,8,3,10,5,9,4,11,6,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:26ONCCCC3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s5;s2;s2;s6;s9;s1s10;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3654355 0.3826206 0.3586178 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= 4656 NPrTT= 23281 LenC2= 4292 LenP2D= 14653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.44D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -481.032380511052 -481.108207209426 -0.075826698373 -481.208970584857 -0.100763375431 -481.208260827393 0.000709757464 -481.236946638399 -0.028685811007 -481.237658176219 -0.000711537819 -481.237683730264 -0.000025554046 -481.237690751885 -0.000007021621 -481.237677382566 0.000013369319 -481.237677285175 0.000000097391 -481.237677530389 -0.000000245214 -481.237677549122 -0.000000018733 -481.237677553977 -0.000000004855 -481.237677554072 -0.000000000094 -481.237677554100 -0.000000000029 -481.237677554097 0.000000000003 -481.237677554 16 4.787937482646e+02 -2.299120151629e+03 7.494442406439e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122577. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.08D-15 1.23D-09 XBig12= 1.49D+02 6.09D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.08D-15 1.23D-09 XBig12= 4.50D+01 1.81D+00. 78 vectors produced by pass 2 Test12= 5.08D-15 1.23D-09 XBig12= 1.95D-01 4.89D-02. 78 vectors produced by pass 3 Test12= 5.08D-15 1.23D-09 XBig12= 3.20D-05 5.82D-04. 37 vectors produced by pass 4 Test12= 5.08D-15 1.23D-09 XBig12= 4.88D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 5.08D-15 1.23D-09 XBig12= 5.82D-13 1.39D-07. 1 vectors produced by pass 6 Test12= 5.08D-15 1.23D-09 XBig12= 1.55D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.426 -4.503 99.722 8.348 4.613 76.309 193.916 -5.220 180.868 21.881 19.517 131.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.100S Wed May 3 00:02:59 2017 -18.81776 -13.98454 -9.95188 -9.94439 -9.91474 -9.90795 -9.90618 -9.90417 -9.90290 -9.89920 -9.88981 -1.00409 -0.83007 -0.72848 -0.71815 -0.66995 -0.63087 -0.61642 -0.55699 -0.53474 -0.50958 -0.48955 -0.46341 -0.42552 -0.41802 -0.40122 -0.39592 -0.37973 -0.37518 -0.36018 -0.35098 -0.34102 -0.33848 -0.32675 -0.31839 -0.31218 -0.30517 -0.29413 -0.28332 -0.24060 -0.19389 -0.15547 -0.02548 0.03090 0.07250 0.07725 0.09940 0.10454 0.11071 0.11975 0.12581 0.13080 0.13493 0.13978 0.14923 0.15112 0.15406 0.16279 0.16882 0.19005 0.19308 0.19528 0.20116 0.21496 0.22797 0.23622 0.24085 0.24962 0.26245 0.27013 0.28178 0.28806 0.29758 0.31041 0.31763 0.32697 0.33027 0.35044 0.35577 0.36001 0.36246 0.36685 0.37553 0.38495 0.40415 0.41770 0.42927 0.44440 0.44801 0.45997 0.47507 0.50517 0.53047 0.54733 0.59392 0.61886 0.63814 0.66679 0.69958 0.73766 0.76063 0.80949 0.83667 0.84787 0.86828 0.87345 0.91221 0.93339 0.93763 0.98624 1.01500 1.01890 1.02982 1.04158 1.06926 1.10188 1.11791 1.13192 1.13542 1.15696 1.19084 1.21550 1.23848 1.28642 1.30973 1.36808 1.40865 1.52684 1.73822 22.38280 22.44215 22.52271 22.56878 22.59751 22.60221 22.65990 22.68084 22.72506 31.53632 41.51788 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 O N C C C C C C C C C H H H H H H H H H H H H H H H -0.246441 -0.079620 -0.389187 -0.333270 -0.503636 0.375760 -0.614930 -0.625609 -0.439069 -0.259742 -0.182876 0.224685 0.229061 0.171212 0.206701 0.223973 0.212426 0.224084 0.185393 0.221722 0.236442 0.218611 0.184343 0.256156 0.249236 0.254576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.246441 -0.079620 0.064559 0.044643 -0.067237 0.375760 0.016269 0.013787 -0.182913 -0.010506 0.071700 0.00000 1.25963459e-01 -2.16172644e-01 1.74988670e-01 1.37425535e+02 -4.50287482e+00 9.97215818e+01 8.34813447e+00 4.61314744e+00 7.63086488e+01 -0.0006 -0.0005 -0.0003 4.2755 7.3866 11.7772 29.3307 39.7613 66.0730 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 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