Gaussian 09 GINC-KIMIK2025 CBGUSER 000231700 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,11,12,1,3,2,4/E:(1,2)(3,4)(7,8)(9,11)(10,12)/CRV:7.3,8.3,10.1,12.1/rA:24OOO1O1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s10;s2s4s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3351.inp" -scrdir="/scratch/" chk=000231700.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 23 12 24 11 12 6 7 10 13 8 14 15 9 16 17 9 18 19 20 21 11 12 22 1.3761 0.9966 1.3754 0.9968 1.2034 1.2042 1.5443 1.5433 1.5505 1.1181 1.5402 1.1057 1.1029 1.5366 1.1044 1.1036 1.541 1.1035 1.103 1.1046 1.1021 1.5142 1.513 1.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 10 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 5 5 5 11 11 12 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 23 24 7 10 13 10 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 12 22 12 22 22 3 10 10 4 10 10 112.8661 112.7211 106.0164 112.1563 109.5651 111.8129 109.0188 108.2198 106.734 111.4812 110.8777 110.4941 111.2638 106.0612 105.333 111.1321 111.5604 112.1468 110.3955 106.3734 107.4347 110.5344 111.0558 110.8038 110.8321 106.2229 106.6324 110.5307 111.3773 110.5274 111.544 106.2894 110.8306 109.8835 109.0219 110.4774 108.111 108.4529 120.4837 108.8138 130.6723 120.6195 108.739 130.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 23 23 24 24 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 12 12 22 22 5 5 11 11 22 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 3 10 4 10 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 11 12 22 11 12 22 11 12 22 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 2 4 2 4 2 4 -3.0056 178.7896 1.0262 179.9066 20.0933 -100.6507 141.4248 142.3894 21.6453 -96.2791 -97.4122 141.8438 23.9193 -28.276 -149.9478 91.5183 -150.7904 87.5378 -30.9961 89.5939 -32.0779 -150.6118 178.1932 55.8059 -62.9265 -62.869 174.7438 56.0113 57.2158 -65.1715 176.0961 -4.2208 -125.2291 117.1333 117.1519 -3.8564 -121.4939 -125.3068 113.685 -3.9526 25.6809 -94.4952 147.5851 146.6918 26.5156 -91.4041 -94.8814 144.9425 27.0228 -13.3456 106.8327 -135.1442 107.493 -132.3287 -14.3056 -134.8399 -14.6616 103.3615 169.5783 -8.3819 -68.3809 113.6589 50.1495 -127.8107 -101.7174 77.013 135.6863 -45.5832 17.3645 -163.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 23724 LenC2= 4426 LenP2D= 15510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00144 0.00334 0.00430 0.00603 0.01950 0.01996 0.02005 0.02025 0.03784 0.03917 0.04014 0.04108 0.04208 0.04402 0.04695 0.04890 0.05121 0.05192 0.05460 0.05578 0.05617 0.06163 0.06712 0.06774 0.07117 0.07155 0.07538 0.08716 0.09440 0.11242 0.13748 0.14902 0.16021 0.17785 0.19171 0.19881 0.20531 0.23405 0.25041 0.25302 0.25835 0.26249 0.26520 0.27601 0.28049 0.29246 0.30749 0.31024 0.31204 0.31807 0.32311 0.33097 0.33184 0.33300 0.33310 0.33343 0.33377 0.33425 0.33954 0.48255 0.48416 0.49913 0.50265 0.88370 1.03013 RFO step: Lambda=-7.80999334D-09. 1 2 0.00041425 0.00000016 0.00000014 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.64714 1.88147 2.64358 1.88311 2.35431 2.35943 2.94058 2.93119 2.93262 2.09287 2.95541 2.09233 2.08790 2.92786 2.08302 2.09724 2.95733 2.08787 2.08732 2.09042 2.08705 2.89438 2.89099 2.08933 1.91306 1.90674 1.79842 1.97996 1.91476 1.98785 1.89747 1.88307 1.83966 1.91176 1.95634 1.92724 1.96128 1.86814 1.79804 1.96619 1.91069 1.97521 1.92435 1.88810 1.84977 1.92860 1.94473 1.94081 1.93629 1.86501 1.83670 1.91007 1.96092 1.92302 1.96331 1.87010 1.95711 1.93155 1.91990 1.89680 1.88174 1.87416 2.13743 1.92128 2.22446 2.13980 1.93911 2.20369 -0.03585 3.11037 0.00574 3.11266 0.57561 -1.49791 2.71438 2.73315 0.65962 -1.41127 -1.44286 2.76681 0.69591 -0.73263 -2.86693 1.31470 -2.88495 1.26395 -0.83761 1.29818 -0.83611 -2.93767 3.07077 0.94963 -1.11852 -1.16233 2.99972 0.93156 0.94580 -1.17534 3.03969 -0.19980 -2.30428 1.90826 1.86336 -0.24112 -2.31177 -2.33540 1.84331 -0.22734 0.61028 -1.45580 2.75228 2.73850 0.67242 -1.40269 -1.42737 2.78973 0.71463 -0.25331 1.80405 -2.39378 1.84323 -2.38260 -0.29724 -2.36683 -0.30947 1.77589 3.06009 -0.07658 -1.08215 2.06436 0.94410 -2.19257 -1.86274 1.24262 2.26414 -0.91369 0.23301 -2.94482 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 -0.00001 0.00001 0.00002 -0.00001 0.00010 0.00002 -0.00005 -0.00007 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00009 -0.00006 0.00002 -0.00005 0.00005 -0.00006 0.00001 0.00004 -0.00010 0.00006 -0.00005 -0.00012 -0.00010 -0.00011 0.00005 0.00004 0.00002 0.00003 0.00003 0.00001 0.00013 0.00012 0.00010 -0.00005 -0.00003 -0.00006 -0.00014 -0.00011 -0.00014 -0.00007 -0.00005 -0.00008 -0.00013 -0.00005 -0.00007 -0.00012 -0.00004 -0.00005 -0.00023 -0.00015 -0.00016 -0.00002 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00004 0.00004 0.00005 0.00007 0.00003 0.00004 0.00006 0.00008 0.00009 0.00011 -0.00002 -0.00005 -0.00002 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00040 -0.00047 -0.00043 -0.00050 -0.00051 -0.00058 0.00076 0.00075 0.00082 0.00081 0.00086 0.00085 0.00001 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00006 0.00006 -0.00002 0.00000 0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00007 0.00005 -0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00001 0.00006 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00004 0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00001 0.00030 0.00029 0.00033 0.00031 0.00030 0.00034 0.00032 0.00031 0.00036 -0.00016 -0.00016 -0.00016 -0.00019 -0.00019 -0.00019 -0.00022 -0.00023 -0.00023 0.00000 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 0.00002 -0.00001 -0.00002 -0.00035 -0.00037 -0.00037 -0.00042 -0.00044 -0.00045 -0.00037 -0.00038 -0.00039 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00025 0.00025 0.00024 0.00028 0.00028 0.00027 0.00023 0.00024 0.00023 0.00028 0.00034 0.00034 0.00041 0.00033 0.00039 0.00034 0.00037 0.00030 0.00033 0.00033 0.00035 0.00003 0.00001 0.00008 0.00001 -0.00002 -0.00005 -0.00006 0.00008 -0.00006 0.00001 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00009 -0.00001 0.00004 0.00001 -0.00008 0.00015 -0.00002 -0.00003 -0.00005 0.00002 -0.00005 -0.00005 0.00004 0.00006 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00005 -0.00007 0.00000 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00009 -0.00011 -0.00011 -0.00011 -0.00010 0.00034 0.00033 0.00036 0.00034 0.00032 0.00035 0.00045 0.00044 0.00046 -0.00021 -0.00019 -0.00022 -0.00032 -0.00031 -0.00033 -0.00029 -0.00028 -0.00030 -0.00013 -0.00008 -0.00010 -0.00015 -0.00010 -0.00012 -0.00021 -0.00016 -0.00019 -0.00037 -0.00041 -0.00040 -0.00043 -0.00047 -0.00046 -0.00039 -0.00044 -0.00043 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00005 0.00023 0.00021 0.00022 0.00026 0.00024 0.00025 0.00026 0.00023 0.00025 -0.00013 -0.00013 -0.00009 -0.00009 -0.00018 -0.00019 0.00111 0.00112 0.00112 0.00114 0.00118 0.00120 2.64717 1.88148 2.64365 1.88312 2.35430 2.35938 2.94052 2.93127 2.93256 2.09287 2.95547 2.09231 2.08790 2.92787 2.08301 2.09723 2.95731 2.08786 2.08732 2.09042 2.08705 2.89444 2.89108 2.08933 1.91310 1.90675 1.79834 1.98012 1.91474 1.98781 1.89743 1.88309 1.83961 1.91170 1.95638 1.92729 1.96130 1.86813 1.79802 1.96619 1.91065 1.97521 1.92437 1.88813 1.84977 1.92861 1.94472 1.94084 1.93627 1.86500 1.83669 1.91005 1.96093 1.92303 1.96333 1.87009 1.95709 1.93162 1.91995 1.89673 1.88174 1.87411 2.13743 1.92126 2.22448 2.13980 1.93902 2.20378 -0.03596 3.11026 0.00563 3.11256 0.57595 -1.49758 2.71473 2.73348 0.65995 -1.41092 -1.44241 2.76724 0.69637 -0.73284 -2.86712 1.31448 -2.88527 1.26364 -0.83794 1.29789 -0.83639 -2.93797 3.07064 0.94955 -1.11863 -1.16248 2.99962 0.93144 0.94559 -1.17550 3.03951 -0.20017 -2.30469 1.90786 1.86293 -0.24159 -2.31223 -2.33579 1.84287 -0.22776 0.61026 -1.45582 2.75228 2.73846 0.67238 -1.40270 -1.42735 2.78976 0.71467 -0.25308 1.80425 -2.39355 1.84349 -2.38237 -0.29699 -2.36657 -0.30924 1.77614 3.05996 -0.07671 -1.08224 2.06427 0.94392 -2.19276 -1.86163 1.24373 2.26526 -0.91256 0.23419 -2.94363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.002067 0.000414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.915211e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 23 12 24 11 12 6 7 10 13 8 14 15 9 16 17 9 18 19 20 21 11 12 22 1.4008 0.9956 1.3989 0.9965 1.2458 1.2486 1.5561 1.5511 1.5519 1.1075 1.5639 1.1072 1.1049 1.5494 1.1023 1.1098 1.565 1.1049 1.1046 1.1062 1.1044 1.5316 1.5298 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 6 7 7 10 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 5 5 5 11 11 12 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 23 23 24 24 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 5 5 12 12 22 22 5 5 11 11 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 3 10 4 10 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 11 12 22 11 12 22 11 12 22 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 2 4 2 4 2 -2.0541 178.211 0.3291 178.342 32.9798 -85.8242 155.5223 156.5977 37.7937 -80.8599 -82.6697 158.5263 39.8728 -41.9768 -164.2627 75.3269 -165.2952 72.4189 -47.9915 74.3804 -47.9055 -168.3159 175.9421 54.4098 -64.0867 -66.5967 171.871 53.3745 54.1903 -67.342 174.1615 -11.4478 -132.0255 109.3352 106.7625 -13.8152 -132.4545 -133.8084 105.6139 -13.0254 34.9666 -83.4111 157.694 156.9044 38.5267 -80.3682 -81.7824 159.8399 40.945 -14.5137 103.3642 -137.1533 105.6091 -136.513 -17.0305 -135.6094 -17.7315 101.751 175.3304 -4.3878 -62.0027 118.2791 54.093 -125.6252 -106.7272 71.1967 129.7255 -52.3506 13.3503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:8,9,6,7,5,10,11,12,1,3,2,4/E:(1,2)(3,4)(7,8)(9,11)(10,12)/CRV:7.3,8.3,10.1,12.1/rA:24OOO1O1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s10;s2s4s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673856 0.000000 2.241023 4.627754 0.000000 3.426948 2.242611 3.717138 0.000000 3.715700 3.279521 2.904747 3.215591 0.000000 4.914636 3.190906 4.432302 3.706454 1.544266 0.000000 4.212034 4.540640 3.111174 4.666051 1.543296 2.466103 0.000000 6.006044 4.638510 5.237054 5.203462 2.475165 1.540150 2.468108 0.000000 5.696975 5.337666 4.570540 5.628576 2.448926 2.483740 1.536650 1.541002 0.000000 2.351701 2.349097 2.473085 2.472312 1.550450 2.567996 2.562007 3.769675 3.790963 0.000000 1.376136 3.539241 1.203417 3.004027 2.523164 3.902617 3.048689 4.918065 4.529137 1.514189 0.000000 2.920962 1.375449 3.446301 1.204228 2.507762 2.965072 3.885764 4.456447 4.880216 1.513030 2.486965 0.000000 4.037894 3.824584 2.770457 3.062617 1.118094 2.188907 2.180948 3.044011 2.940394 2.176710 2.729342 2.777372 0.000000 4.843949 2.568729 4.865133 3.754376 2.204026 1.105655 3.076295 2.187904 3.214191 2.606652 4.093422 2.820297 3.045020 0.000000 5.441146 3.324568 4.898789 3.480255 2.194353 1.102933 3.352165 2.195591 3.276222 3.131835 4.419779 3.056173 2.351849 1.764566 0.000000 4.240690 5.271706 2.650877 5.005075 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2.196788 2.837954 2.774140 3.860845 3.916804 1.130922 2.153230 2.156726 3.111829 2.505020 3.618210 3.452235 2.414722 4.109701 4.841693 4.786115 4.414157 0.000000 0.996552 4.628402 2.377384 4.133541 4.492456 5.796679 4.841124 6.825119 6.367179 3.255641 1.988128 3.811577 4.682430 5.800673 6.306810 4.668512 4.586947 7.333647 7.685245 6.883235 6.893259 3.477668 0.000000 4.372076 0.996783 5.389181 2.376747 4.111253 3.883208 5.459329 5.351607 6.181598 3.252687 4.334157 1.986086 4.507813 3.268863 3.775648 6.170783 5.516462 5.571155 5.916613 6.886280 6.912890 3.341010 5.266844 0.000000 1.2682073 0.7215116 0.5246300 -10.04566 -9.94206 -9.91369 -9.88840 -9.88827 -9.88689 -9.88679 -1.04742 -1.04187 -0.95727 -0.95697 -0.77826 -0.72923 -0.64542 -0.63784 -0.60884 -0.55468 -0.51180 -0.49838 -0.47474 -0.46087 -0.43847 -0.42866 -0.41823 -0.41046 -0.39832 -0.38895 -0.36933 -0.35544 -0.34399 -0.34296 -0.30619 -0.29949 -0.29525 -0.29327 -0.28760 -0.28448 -0.27770 -0.26804 -0.24576 -0.24150 -0.05877 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85942 0.95033 0.87903 1.09348 1.16807 1.20445 0.31012 0.38755 0.43155 1.13232 0.85940 0.95138 0.88127 1.22762 1.04626 1.18951 0.46676 0.25692 0.40697 1.13245 0.85920 0.97527 0.83248 1.20328 1.11498 1.09292 0.40625 0.27682 0.28868 1.13245 0.85920 0.97632 0.82219 1.04908 1.24786 1.11502 0.29589 0.40298 0.28002 1.17436 0.81407 0.72630 0.57232 0.84411 0.86624 0.89866 0.04873 0.02261 0.12187 1.17427 0.81419 0.72261 0.64225 0.85679 0.88784 0.92848 0.06423 0.14670 0.24354 1.17429 0.81419 0.72507 0.62828 0.85204 0.89666 0.91857 0.06842 0.17308 0.21647 1.17429 0.81423 0.72503 0.60807 0.87353 0.86476 0.92448 0.11918 0.10215 0.24046 1.17429 0.81423 0.72481 0.61504 0.88055 0.85953 0.92267 0.13344 0.08943 0.24232 1.17424 0.81395 0.72780 0.62723 0.88605 0.84165 0.93779 0.07180 0.06187 0.14386 1.17458 0.81387 0.80702 0.22054 0.79645 0.88454 0.78545 0.10964 0.14916 0.11290 1.17458 0.81381 0.80907 0.20770 0.80201 0.86311 0.80042 0.14449 0.12456 0.09894 0.51056 0.22352 0.51477 0.24180 0.51696 0.26209 0.51333 0.22664 0.51711 0.28342 0.51718 0.26571 0.51739 0.25949 0.51664 0.26000 0.51682 0.26754 0.49407 0.21780 0.46988 0.14932 0.47061 0.15049 0.8821 0.6751 2.0138 2.2998 -67.6885 -65.8918 -74.5344 2.2867 -5.2690 -1.5107 1.6831 3.4798 -5.1629 2.2867 -5.2690 -1.5107 -47.9901 35.3236 -14.2481 -34.5058 -14.6750 9.5288 -1.0893 3.3861 17.8201 -2.0976 -1618.4247 -757.0491 -267.7436 53.9871 57.5704 -35.3110 -23.2713 91.8189 -26.9132 -346.9463 -324.2985 -183.0716 -8.1740 -22.9387 -6.4283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,9,6,7,5,10,11,12,1,3,2,4/E:(1,2)(3,4)(7,8)(9,11)(10,12)/CRV:7.3,8.3,10.1,12.1/rA:24OOO1O1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s10;s2s4s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611151 0.000000 2.321213 4.686194 0.000000 3.387345 2.323364 3.721088 0.000000 3.783299 3.400797 2.910165 3.179622 0.000000 5.002328 3.374726 4.453240 3.682941 1.556088 0.000000 4.396154 4.661955 3.185989 4.664088 1.551121 2.432438 0.000000 6.196724 4.918837 5.228633 5.118967 2.481978 1.563937 2.474652 0.000000 5.873514 5.564031 4.510285 5.521618 2.426804 2.498578 1.549359 1.564950 0.000000 2.404478 2.416296 2.493755 2.481716 1.551875 2.598307 2.600846 3.865643 3.850968 0.000000 1.400805 3.549638 1.245850 2.990937 2.558391 3.955197 3.166740 5.013225 4.593739 1.531641 0.000000 2.881662 1.398921 3.487215 1.248558 2.534712 3.009603 3.934272 4.524993 4.920541 1.529847 2.487414 0.000000 4.053603 3.945830 2.741194 3.010097 1.107497 2.193235 2.176016 2.908307 2.759330 2.165850 2.733292 2.812921 0.000000 4.992950 2.958180 4.900554 3.972142 2.190797 1.107214 2.885220 2.209135 3.148124 2.690454 4.176861 3.043562 3.080566 0.000000 5.375528 3.274544 4.908825 3.297821 2.221543 1.104868 3.396679 2.232054 3.357026 3.052054 4.391484 2.922837 2.448691 1.778618 0.000000 4.251486 5.309927 2.630211 5.003165 2.222189 3.422810 1.102285 3.443059 2.227004 2.993059 2.998911 4.404565 2.477584 3.930091 4.281769 0.000000 4.397591 4.603191 3.676429 5.101073 2.187570 2.784335 1.109811 2.900504 2.196110 2.760790 3.412256 4.153828 3.086593 2.803610 3.856149 1.791668 0.000000 6.827152 5.291529 6.073444 5.890627 3.315088 2.208373 3.122364 1.104855 2.218176 4.510979 5.749697 5.160766 3.924689 2.350486 2.882309 4.144226 3.191656 0.000000 6.936446 5.518233 5.814047 5.424110 3.161852 2.219907 3.332426 1.104561 2.214670 4.603852 5.702275 5.053999 3.245685 3.019019 2.399269 4.161497 3.930903 1.774414 0.000000 6.239766 6.162587 4.543910 5.708407 2.854712 3.116304 2.182885 2.206171 1.106204 4.341957 4.873440 5.328824 2.745635 3.978181 3.735820 2.447328 3.083731 3.032380 2.362999 0.000000 6.598870 6.385010 5.275175 6.550392 3.400065 3.376150 2.218505 2.234064 1.104419 4.694368 5.383545 5.857234 3.831324 3.801671 4.293514 2.738389 2.461780 2.406198 2.865146 1.778731 0.000000 2.596382 2.392587 3.194185 3.311078 2.191922 2.884319 2.806750 4.078121 4.093726 1.105628 2.145827 2.138556 3.085944 2.558198 3.518448 3.312261 2.509396 4.475333 4.978947 4.803804 4.746242 0.000000 0.995633 4.566599 2.406659 4.074269 4.520721 5.850653 4.995109 6.962023 6.485268 3.279856 1.972234 3.767105 4.649341 5.919085 6.224369 4.647989 5.051298 7.639571 7.672379 6.749510 7.183089 3.528493 0.000000 4.268114 0.996497 5.402863 2.402718 4.184735 4.026677 5.544389 5.572174 6.348967 3.285859 4.305377 1.967004 4.574027 3.671275 3.675070 6.189403 5.556768 5.948582 6.037335 6.881099 7.211923 3.379305 5.159673 0.000000 1.2719369 0.6926538 0.5117793 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= 143 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 23724 LenC2= 4408 LenP2D= 15441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.32D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.853986004766 -611.965329394115 -0.111343389349 -612.061539404860 -0.096210010745 -611.286711500916 0.774827903944 -612.124592838923 -0.837881338007 -612.198017368244 -0.073424529321 -612.202595302291 -0.004577934047 -612.202817915801 -0.000222613510 -612.202826951602 -0.000009035801 -612.202883293900 -0.000056342298 -612.202883084438 0.000000209462 -612.202883534206 -0.000000449768 -612.202883590538 -0.000000056332 -612.202883613235 -0.000000022698 -612.202883613425 -0.000000000190 -612.202883613444 -0.000000000019 -612.202883613443 0.000000000001 -612.202883613 17 6.099796195839e+02 -2.926701558152e+03 9.579669810494e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47058111e-01 2.65591558e-01 7.92278832e-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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020749049 0.004062040 0.022366321 0.006496995 0.015609055 0.026450911 0.016681404 -0.041950941 -0.054606160 -0.038174408 0.005612264 -0.060488499 -0.006168046 -0.000941629 -0.006458966 -0.002127759 0.008333205 0.001625685 -0.000400480 -0.008407130 -0.002849996 0.010796473 0.007276968 0.000312675 0.007591747 -0.006737647 -0.003428086 0.013457080 -0.004585235 0.004133377 -0.010546556 0.029649463 0.038553129 0.024342424 -0.008474883 0.045113424 0.001106646 -0.000349229 0.006580953 -0.001075599 -0.001697697 0.000309331 -0.001165475 0.001370833 -0.000630175 -0.000162315 0.000363137 0.001219756 -0.001381938 0.001958253 0.003919352 0.000394396 0.000516111 0.001056289 0.001495811 0.000418007 -0.000598088 -0.000823108 0.000025878 -0.001268941 0.001634796 -0.001472075 0.000549814 -0.005437813 0.001264722 -0.015390019 0.003849791 0.001337334 -0.002671792 0.000364983 -0.003180807 -0.003800296 0.060488499 0.015994734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.216076291374 -612.216123269741 -0.000046978367 -612.216123201449 0.000000068292 -612.216123434242 -0.000000232793 -612.216123600387 -0.000000166145 -612.216123610123 -0.000000009737 -612.216123610389 -0.000000000266 -612.216123610409 -0.000000000020 -612.216123610432 -0.000000000023 -612.216123610 9 6.093883419243e+02 -2.909003474898e+03 9.494663870221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.822497 -18.821761 -18.781081 -18.777380 -10.052038 -10.051481 -9.946484 -9.915135 -9.894256 -9.891717 -9.891389 -9.890719 -1.031902 -1.025987 -0.950429 -0.948451 -0.775281 -0.727161 -0.640590 -0.635097 -0.602857 -0.552968 -0.511381 -0.500715 -0.471076 -0.457782 -0.435655 -0.428791 -0.421109 -0.410249 -0.392383 -0.382474 -0.368233 -0.360065 -0.346524 -0.342101 -0.306748 -0.298462 -0.294945 -0.292527 -0.289250 -0.284963 -0.282406 -0.273346 -0.246780 -0.242104 -0.071835 -0.056587 0.024024 0.034204 0.079721 0.088033 0.098279 0.103760 0.116382 0.127335 0.130209 0.138849 0.143946 0.154279 0.166337 0.177223 0.187379 0.202305 0.213384 0.215093 0.221864 0.240196 0.253820 0.256574 0.266955 0.272659 0.282224 0.287541 0.305283 0.313320 0.322014 0.333181 0.345298 0.369932 0.376649 0.400314 0.403556 0.413036 0.435309 0.453270 0.460075 0.465429 0.475550 0.483946 0.492864 0.500263 0.519269 0.544628 0.585859 0.590728 0.609763 0.634386 0.649620 0.675029 0.705070 0.735341 0.773876 0.775582 0.795474 0.820582 0.828215 0.847003 0.889137 0.925975 0.933149 0.948422 0.963660 0.984654 1.011239 1.028595 1.052472 1.066865 1.082246 1.122988 1.165990 1.168019 1.176316 1.206278 1.269399 1.302153 1.457700 1.513658 1.575965 1.631726 1.710640 1.736338 22.342623 22.465189 22.523754 22.595079 22.615985 22.654904 22.675974 22.695391 41.441696 41.456900 41.530263 41.536985 29.115873 29.115825 29.116773 29.116842 15.957133 15.957009 15.954685 15.958383 15.957589 15.958710 15.957475 15.958234 2.484093 2.544439 2.858320 2.856892 1.384624 1.486241 1.400186 1.514483 1.928860 1.784489 1.296200 1.411489 1.455877 1.646018 1.593125 1.356655 2.360314 1.600497 1.684793 1.676568 1.035600 1.750090 2.228770 1.724533 1.569171 1.394591 1.367476 1.580433 1.725112 2.253850 1.602284 1.167313 2.439141 2.407115 2.368424 2.348157 1.571261 1.561579 1.125537 1.350541 1.047134 1.187761 1.460075 1.579109 1.248695 2.108042 2.013034 1.375243 1.559126 1.450858 1.555766 1.450578 1.528195 1.529969 1.557387 1.619979 1.424045 1.457286 1.330606 1.523474 1.489880 1.653164 1.693158 2.021178 1.395649 1.437877 1.430013 1.924685 1.477321 1.637221 1.753222 2.210072 2.560311 2.640393 2.127506 3.014765 2.668473 2.382803 2.239796 2.353429 2.091910 2.006290 2.247309 2.571771 2.579312 2.160850 2.158668 2.385793 2.587861 2.415696 2.604124 2.738081 2.769560 2.755297 2.916101 2.695619 2.971392 3.011143 2.873570 3.009886 2.951627 2.987895 2.746060 3.041527 2.859772 2.833754 2.727710 2.668323 2.667591 2.674081 2.657563 2.755181 2.822918 2.801334 3.040989 2.958291 4.882602 4.769935 5.210645 5.188550 57.405529 57.400639 57.412835 57.413374 57.409115 57.392405 57.372454 57.374499 105.855471 105.851784 105.840874 105.841505 6.093883419243D+02 PT1682.900S 2017-12-21T04:07:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.416299 -0.418408 -0.182335 -0.181021 -0.089294 -0.480884 -0.467077 -0.446174 -0.456293 -0.286214 0.145844 0.161311 0.265920 0.243437 0.220947 0.260024 0.199465 0.217108 0.223121 0.223360 0.215634 0.288127 0.380803 0.378900 0.00000 -10.05148 -9.94648 -9.91513 -9.89426 -9.89172 -9.89139 -9.89072 -1.03190 -1.02599 -0.95043 -0.94845 -0.77528 -0.72716 -0.64059 -0.63510 -0.60286 -0.55297 -0.51138 -0.50071 -0.47108 -0.45778 -0.43565 -0.42879 -0.42111 -0.41025 -0.39238 -0.38247 -0.36823 -0.36006 -0.34652 -0.34210 -0.30675 -0.29846 -0.29494 -0.29253 -0.28925 -0.28496 -0.28241 -0.27335 -0.24678 -0.24210 -0.07184 -0.05659 0.02402 0.03420 0.07972 0.08803 0.09828 0.10376 0.11638 0.12734 0.13021 0.13885 0.14395 0.15428 0.16634 0.17722 0.18738 0.20231 0.21338 0.21509 0.22186 0.24020 0.25382 0.25657 0.26695 0.27266 0.28222 0.28754 0.30528 0.31332 0.32201 0.33318 0.34530 0.36993 0.37665 0.40031 0.40356 0.41304 0.43531 0.45327 0.46008 0.46543 0.47555 0.48395 0.49286 0.50026 0.51927 0.54463 0.58586 0.59073 0.60976 0.63439 0.64962 0.67503 0.70507 0.73534 0.77388 0.77558 0.79547 0.82058 0.82822 0.84700 0.88914 0.92598 0.93315 0.94842 0.96366 0.98465 1.01124 1.02860 1.05247 1.06687 1.08225 1.12299 1.16599 1.16802 1.17632 1.20628 1.26940 1.30215 1.45770 1.51366 1.57597 1.63173 1.71064 1.73634 22.34262 22.46519 22.52375 22.59508 22.61599 22.65490 22.67597 22.69539 41.44170 41.45690 41.53026 41.53698 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 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 -18.82250 -18.82176 -18.78108 -18.77738 -10.05204 -10.05148 -9.94648 -9.91513 -9.89426 -9.89172 -9.89139 -9.89072 -1.03190 -1.02599 -0.95043 -0.94845 -0.77528 -0.72716 -0.64059 -0.63510 -0.60286 -0.55297 -0.51138 -0.50071 -0.47108 -0.45778 -0.43565 -0.42879 -0.42111 -0.41025 -0.39238 -0.38247 -0.36823 -0.36006 -0.34652 -0.34210 -0.30675 -0.29846 -0.29494 -0.29253 -0.28925 -0.28496 -0.28241 -0.27335 -0.24678 -0.24210 -0.07184 -0.05659 0.02402 0.03420 0.07972 0.08803 0.09828 0.10376 0.11638 0.12734 0.13021 0.13885 0.14395 0.15428 0.16634 0.17722 0.18738 0.20231 0.21338 0.21509 0.22186 0.24020 0.25382 0.25657 0.26695 0.27266 0.28222 0.28754 0.30528 0.31332 0.32201 0.33318 0.34530 0.36993 0.37665 0.40031 0.40356 0.41304 0.43531 0.45327 0.46008 0.46543 0.47555 0.48395 0.49286 0.50026 0.51927 0.54463 0.58586 0.59073 0.60976 0.63439 0.64962 0.67503 0.70507 0.73534 0.77388 0.77558 0.79547 0.82058 0.82822 0.84700 0.88914 0.92598 0.93315 0.94842 0.96366 0.98465 1.01124 1.02860 1.05247 1.06687 1.08225 1.12299 1.16599 1.16802 1.17632 1.20628 1.26940 1.30215 1.45770 1.51366 1.57597 1.63173 1.71064 1.73634 22.34262 22.46519 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6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85935 0.95458 0.89182 1.05932 1.17133 1.21320 0.28454 0.39231 0.45330 1.13239 0.85933 0.95635 0.89192 1.22146 1.05004 1.16863 0.46377 0.26739 0.39898 1.13255 0.85913 0.97902 0.85323 1.22723 1.10154 1.04442 0.42261 0.29220 0.29695 1.13255 0.85913 0.97959 0.84535 1.04967 1.24089 1.08278 0.33985 0.41684 0.26639 1.17436 0.81409 0.72598 0.57742 0.83368 0.86477 0.90778 0.02675 0.01151 0.12807 1.17430 0.81420 0.72218 0.65179 0.84996 0.88540 0.91961 0.07181 0.14779 0.24473 1.17431 0.81419 0.72429 0.63686 0.84853 0.90148 0.90525 0.08076 0.19787 0.17318 1.17432 0.81425 0.72369 0.62252 0.86652 0.85763 0.92120 0.12082 0.10541 0.20991 1.17432 0.81424 0.72416 0.62691 0.88124 0.85215 0.91416 0.14450 0.09491 0.22689 1.17425 0.81396 0.72813 0.63318 0.88274 0.83128 0.94725 0.06139 0.04858 0.14793 1.17468 0.81390 0.80740 0.25317 0.78975 0.86265 0.76527 0.10303 0.14904 0.12475 1.17469 0.81383 0.80865 0.24701 0.77279 0.84421 0.79941 0.15767 0.12922 0.07905 0.51317 0.22742 0.51477 0.26201 0.51562 0.26272 0.51356 0.22365 0.51362 0.30243 0.51593 0.27395 0.51610 0.26669 0.51526 0.26452 0.51511 0.27422 0.50442 0.21213 0.47165 0.14566 0.47227 0.14725 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.412122 -0.410275 -0.208887 -0.213048 -0.064415 -0.481778 -0.456716 -0.416274 -0.453490 -0.268696 0.156365 0.173461 0.259412 0.223216 0.221668 0.262783 0.183949 0.210118 0.217217 0.220211 0.210678 0.283451 0.382690 0.380481 0.00000 2.48787828e-01 2.74830013e-01 8.10343806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6324 0.6985 2.0597 2.2650 -65.8625 -66.8656 -75.7554 2.3253 -4.1633 -1.1005 3.6320 2.6289 -6.2609 2.3253 -4.1633 -1.1005 -52.5058 36.7355 -12.4744 -36.2704 -13.5338 6.5245 1.2256 2.2249 15.3347 -3.7147 -1655.0843 -760.1065 -273.7357 55.7738 76.5661 -37.7168 -27.4534 94.1317 -33.5046 -345.8521 -346.1336 -192.5661 -1.4229 -14.7471 -3.3729 0 -612.2161236 7.914E-9 1.312E-5 2.7003051,1.954501,-4.6548061,1.7288108,-3.0953143,-0.8182167 C01 [X(C8H12O4)] 0.2487878 0.27483 0.8103438 @ -0.000003242 -0.000007138 0.000004707 0.000004367 0.000007836 0.000031265 -0.000000456 0.000000674 0.000004955 0.000004395 -0.000007096 0.000039782 -0.000024485 0.000027510 0.000011020 -0.000007037 -0.000002919 0.000005064 0.000015153 -0.000011257 0.000005924 0.000010407 -0.000009134 -0.000005842 0.000002187 0.000015594 -0.000008160 0.000038594 -0.000005433 0.000003254 0.000006131 -0.000011526 -0.000016064 -0.000031787 -0.000006933 -0.000058192 0.000002994 0.000002264 -0.000002178 -0.000005419 -0.000003197 -0.000002617 -0.000006300 0.000002492 0.000004794 0.000002056 0.000004106 -0.000006083 0.000002319 0.000003102 -0.000005519 -0.000001841 0.000003564 -0.000003348 -0.000002292 0.000005573 -0.000000354 -0.000001479 0.000006787 -0.000003940 0.000003347 0.000003886 -0.000007689 -0.000003374 -0.000007339 0.000002203 -0.000000024 -0.000008799 -0.000000079 -0.000004211 -0.000002615 0.000007098 160.08319999999998 AuxInfo=1/0/N:8,9,6,7,5,10,11,12,1,3,2,4/E:(1,2)(3,4)(7,8)(9,11)(10,12)/CRV:7.3,8.3,10.1,12.1/rA:24OOO1O1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s10;s2s4s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231700 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,11,12,1,3,2,4/E:(1,2)(3,4)(7,8)(9,11)(10,12)/CRV:7.3,8.3,10.1,12.1/rA:24OOO1O1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s10;s2s4s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4104.inp" -scrdir="/scratch/" chk=000231700-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 000231700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000231 0.000060 0.125496 0.035253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.901216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.9326576609 144 336 144 46 46 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 24 24 24 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 0 160.08319999999998 AuxInfo=1/0/N:8,9,6,7,5,10,11,12,1,3,2,4/E:(1,2)(3,4)(7,8)(9,11)(10,12)/CRV:7.3,8.3,10.1,12.1/rA:24OOO1O1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s10;s2s4s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611151 0.000000 2.321213 4.686194 0.000000 3.387345 2.323364 3.721088 0.000000 3.783299 3.400797 2.910165 3.179622 0.000000 5.002328 3.374725 4.453240 3.682940 1.556088 0.000000 4.396155 4.661955 3.185990 4.664088 1.551122 2.432437 0.000000 6.196724 4.918837 5.228633 5.118967 2.481978 1.563937 2.474651 0.000000 5.873513 5.564030 4.510285 5.521617 2.426803 2.498578 1.549358 1.564950 0.000000 2.404478 2.416296 2.493755 2.481716 1.551874 2.598307 2.600846 3.865643 3.850968 0.000000 1.400805 3.549638 1.245850 2.990937 2.558391 3.955197 3.166740 5.013225 4.593739 1.531641 0.000000 2.881662 1.398921 3.487215 1.248559 2.534711 3.009602 3.934272 4.524992 4.920540 1.529847 2.487414 0.000000 4.053604 3.945830 2.741194 3.010097 1.107496 2.193234 2.176016 2.908306 2.759330 2.165850 2.733292 2.812920 0.000000 4.992950 2.958179 4.900553 3.972142 2.190797 1.107213 2.885219 2.209135 3.148124 2.690454 4.176860 3.043561 3.080564 0.000000 5.375528 3.274544 4.908825 3.297821 2.221543 1.104867 3.396679 2.232053 3.357026 3.052054 4.391484 2.922837 2.448691 1.778617 0.000000 4.251486 5.309927 2.630211 5.003165 2.222189 3.422810 1.102285 3.443059 2.227003 2.993059 2.998911 4.404564 2.477584 3.930090 4.281769 0.000000 4.397590 4.603191 3.676429 5.101073 2.187570 2.784334 1.109811 2.900503 2.196109 2.760790 3.412256 4.153827 3.086593 2.803609 3.856148 1.791667 0.000000 6.827153 5.291529 6.073444 5.890627 3.315088 2.208374 3.122364 1.104855 2.218176 4.510980 5.749697 5.160766 3.924689 2.350487 2.882309 4.144226 3.191656 0.000000 6.936446 5.518233 5.814047 5.424111 3.161852 2.219907 3.332426 1.104562 2.214670 4.603852 5.702275 5.053999 3.245685 3.019019 2.399269 4.161497 3.930903 1.774413 0.000000 6.239766 6.162587 4.543910 5.708407 2.854712 3.116305 2.182885 2.206172 1.106204 4.341957 4.873440 5.328824 2.745635 3.978180 3.735820 2.447328 3.083731 3.032380 2.362999 0.000000 6.598870 6.385011 5.275176 6.550393 3.400065 3.376151 2.218506 2.234064 1.104420 4.694369 5.383545 5.857234 3.831324 3.801671 4.293514 2.738389 2.461780 2.406197 2.865147 1.778732 0.000000 2.596382 2.392587 3.194184 3.311078 2.191922 2.884319 2.806750 4.078121 4.093726 1.105628 2.145826 2.138556 3.085944 2.558199 3.518449 3.312261 2.509396 4.475334 4.978948 4.803805 4.746243 0.000000 0.995633 4.566599 2.406658 4.074269 4.520720 5.850652 4.995109 6.962022 6.485267 3.279855 1.972234 3.767104 4.649340 5.919084 6.224368 4.647989 5.051297 7.639570 7.672379 6.749509 7.183089 3.528492 0.000000 4.268113 0.996497 5.402863 2.402717 4.184734 4.026677 5.544389 5.572174 6.348967 3.285858 4.305377 1.967004 4.574027 3.671275 3.675070 6.189403 5.556767 5.948582 6.037335 6.881099 7.211924 3.379305 5.159672 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:8,9,6,7,5,10,11,12,1,3,2,4/E:(1,2)(3,4)(7,8)(9,11)(10,12)/CRV:7.3,8.3,10.1,12.1/rA:24OOO1O1CCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s10;s2s4s10;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2719369 0.6926539 0.5117793 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= 23724 LenC2= 4408 LenP2D= 15441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.32D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.863079464261 -611.963817386731 -0.100737922470 -612.021811132428 -0.057993745697 -611.394863528246 0.626947604182 -612.169566039402 -0.774702511156 -612.198448931475 -0.028882892072 -612.215692363442 -0.017243431967 -612.216037435030 -0.000345071588 -612.216047104368 -0.000009669337 -612.216053549002 -0.000006444634 -612.216135277000 -0.000081727999 -612.216135080740 0.000000196261 -612.216135372166 -0.000000291427 -612.216135398053 -0.000000025887 -612.216135410979 -0.000000012926 -612.216135411427 -0.000000000449 -612.216135411430 -0.000000000003 -612.216135411446 -0.000000000015 -612.216135411 18 6.093883486986e+02 -2.909003610740e+03 9.494664689693e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033366. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.03D+02 3.87D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 3.13D+01 1.46D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 1.06D-01 5.18D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 7.89D-05 7.32D-04. 42 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 8.14D-09 7.79D-06. 3 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 3.50D-13 5.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.787 2.856 98.470 -1.296 -3.783 79.284 150.363 12.171 160.051 -3.473 -21.036 166.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889.300S 2017-12-21T04:11:13.000+01:00 -18.82249 -18.82176 -18.78108 -18.77738 -10.05203 -10.05148 -9.94649 -9.91514 -9.89426 -9.89171 -9.89139 -9.89072 -1.03190 -1.02599 -0.95043 -0.94845 -0.77528 -0.72716 -0.64059 -0.63510 -0.60286 -0.55297 -0.51138 -0.50071 -0.47108 -0.45778 -0.43566 -0.42879 -0.42111 -0.41025 -0.39238 -0.38247 -0.36823 -0.36006 -0.34652 -0.34210 -0.30675 -0.29846 -0.29494 -0.29253 -0.28925 -0.28496 -0.28241 -0.27335 -0.24678 -0.24210 -0.07183 -0.05658 0.02403 0.03421 0.07972 0.08803 0.09828 0.10376 0.11638 0.12734 0.13021 0.13885 0.14395 0.15428 0.16634 0.17722 0.18738 0.20231 0.21340 0.21509 0.22187 0.24022 0.25383 0.25658 0.26696 0.27267 0.28223 0.28754 0.30529 0.31335 0.32203 0.33318 0.34529 0.36993 0.37665 0.40031 0.40357 0.41303 0.43531 0.45327 0.46008 0.46544 0.47555 0.48394 0.49287 0.50027 0.51928 0.54461 0.58586 0.59073 0.60977 0.63438 0.64962 0.67503 0.70508 0.73534 0.77388 0.77557 0.79548 0.82057 0.82820 0.84701 0.88914 0.92597 0.93315 0.94843 0.96366 0.98465 1.01124 1.02859 1.05246 1.06686 1.08224 1.12299 1.16599 1.16802 1.17631 1.20628 1.26940 1.30216 1.45771 1.51366 1.57599 1.63176 1.71063 1.73635 22.34262 22.46519 22.52375 22.59508 22.61599 22.65490 22.67597 22.69539 41.44170 41.45690 41.53027 41.53699 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.412133 -0.410301 -0.208912 -0.213099 -0.064563 -0.481787 -0.456739 -0.416157 -0.453521 -0.268558 0.156409 0.173536 0.259434 0.223239 0.221654 0.262800 0.183940 0.210094 0.217195 0.220214 0.210691 0.283417 0.382688 0.380460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.029445 -0.029841 -0.208912 -0.213099 0.194871 -0.036894 -0.009999 0.011131 -0.022616 0.014859 0.156409 0.173536 0.00000 -1.52533940e-01 3.64465647e-01 -7.98737307e-01 1.05787314e+02 2.85555844e+00 9.84700499e+01 -1.29586903e+00 -3.78253880e+00 7.92837471e+01 -19.9743 -12.2636 -7.9158 -0.0011 -0.0010 -0.0009 16.8201 37.4776 48.7664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7282 37.4386 48.7587 71.4523 111.6558 121.4899 142.1056 213.6343 292.7339 313.2663 374.8900 419.2714 508.5754 529.6112 593.4001 604.4659 618.1893 637.6804 688.7594 715.6348 768.2854 820.3716 872.7823 880.8967 898.3026 914.4022 956.8177 975.6550 984.8989 1040.3747 1050.0258 1060.5605 1099.5272 1104.0246 1168.0171 1181.8087 1187.9470 1217.8195 1233.4060 1249.7150 1268.9388 1282.6473 1293.5586 1301.7847 1308.3955 1314.7733 1331.1613 1347.4251 1466.8468 1472.5198 1474.4554 1491.0107 1655.5956 1676.0596 2972.9417 2987.7134 2997.1434 3006.4097 3013.2678 3035.6441 3044.3194 3059.4988 3074.9781 3085.6403 3502.9910 3517.6132 1.9057 8.9913 8.4275 2.6962 5.0642 2.9689 6.3920 3.4359 4.7133 5.3396 7.2529 2.4569 2.5526 2.7486 3.2401 1.9360 1.5228 1.8914 3.7868 4.5649 1.2082 1.6957 3.0555 6.2483 2.4610 4.4646 1.5308 2.1137 1.3865 2.7827 2.3801 2.2656 2.0036 3.3024 1.6303 1.4517 1.3725 1.3305 1.2987 1.2874 1.3332 1.5390 1.2614 1.2822 1.3955 1.6362 1.9789 1.5309 1.0791 1.0869 1.0832 1.0988 8.4303 9.5019 1.0679 1.0621 1.0616 1.0805 1.0652 1.0848 1.0998 1.1019 1.1005 1.1012 1.0639 1.0641 0.0002 0.0074 0.0118 0.0081 0.0372 0.0258 0.0761 0.0924 0.2380 0.3087 0.6006 0.2545 0.3890 0.4542 0.6722 0.4168 0.3429 0.4531 1.0584 1.3774 0.4202 0.6724 1.3713 2.8567 1.1700 2.1994 0.8257 1.1854 0.7924 1.7746 1.5461 1.5014 1.4272 2.3716 1.3105 1.1946 1.1412 1.1626 1.1641 1.1846 1.2648 1.4918 1.2436 1.2802 1.4076 1.6665 2.0660 1.6375 1.3680 1.3886 1.3875 1.4392 13.6145 15.7268 5.5609 5.5857 5.6185 5.7540 5.6986 5.8899 6.0053 6.0769 6.1310 6.1775 7.6917 7.7578 0.0847 1.5378 1.2797 0.3358 0.5623 0.5204 0.7262 2.1268 1.7904 6.9960 2.5760 0.8006 8.9145 11.7333 69.8496 32.5082 156.1275 110.7879 13.7337 10.0344 6.0729 1.3094 2.7198 8.7820 2.3124 9.1755 3.4591 4.2801 13.8232 213.8424 247.6121 49.5990 6.3065 1.5911 28.5564 11.0015 5.8429 9.4393 0.0691 2.6638 6.6590 23.7522 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