Gaussian 09 GINC-KIMIK2071 CBGUSER 000271310 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:4,5,6,7,12,8,9,10,13,11,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s2s9;s10;s3s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5208.inp" -scrdir="/scratch/" chk=000271310.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 10 23 11 13 5 6 14 15 7 16 17 8 18 19 9 20 21 9 10 11 12 13 13 22 1.3642 0.9925 1.2032 1.2036 1.5332 1.5366 1.1082 1.1062 1.5335 1.1079 1.1067 1.5023 1.1101 1.1132 1.4962 1.1145 1.1133 1.3501 1.4807 1.5064 1.3529 1.5618 1.4609 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 9 7 7 8 1 1 8 2 2 9 10 10 13 3 3 11 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 10 10 8 11 11 8 12 12 9 13 13 13 22 22 11 12 12 113.3831 110.6358 109.8583 110.3389 109.8029 109.9353 106.1728 110.9036 109.9547 110.2521 109.7934 109.8784 105.94 111.9916 109.3801 109.2234 110.6991 108.6835 106.7097 112.9247 110.2857 110.213 109.6604 108.4893 104.9483 122.3334 118.6399 119.0267 123.8822 115.4669 120.643 120.4763 116.2342 123.2765 122.5635 121.7504 115.6403 121.3122 121.8908 116.7589 120.4319 125.7402 113.8279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 2 2 9 9 10 10 22 22 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4594 LenP2D= 16269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.15D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00481 0.00594 0.01120 0.01141 0.01317 0.01739 0.01946 0.02153 0.02413 0.02777 0.02988 0.03456 0.04087 0.04267 0.04470 0.04898 0.05280 0.05745 0.05946 0.07355 0.07920 0.07981 0.09157 0.09416 0.09567 0.11575 0.12163 0.15698 0.16660 0.18666 0.19420 0.21263 0.24359 0.24728 0.24801 0.24993 0.25068 0.26023 0.26819 0.27979 0.28185 0.28523 0.30308 0.31512 0.32210 0.32249 0.32271 0.32489 0.32604 0.32793 0.32817 0.32958 0.33009 0.34599 0.34710 0.36159 0.49316 0.50406 0.52582 0.55167 0.79955 1.03194 RFO step: Lambda=-3.51774258D-08. 1 2 0.00119086 0.00000080 0.00000103 0.00000085 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 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 2.63499 1.87156 2.38898 2.39946 2.91521 2.92300 2.09268 2.08864 2.91389 2.09412 2.08830 2.88138 2.10143 2.10117 2.86670 2.08910 2.09702 2.60758 2.80742 2.82297 2.60300 2.95100 2.74817 2.06561 1.95966 1.93191 1.90544 1.93597 1.90867 1.90985 1.87084 1.92502 1.90991 1.92630 1.91591 1.91817 1.86768 1.97174 1.88795 1.90615 1.92616 1.90477 1.86388 1.96549 1.94677 1.92486 1.89553 1.89632 1.82924 2.12900 2.06358 2.09058 2.14811 2.03794 2.09713 2.07598 2.04645 2.16074 2.11139 2.09906 2.07273 2.10437 2.10342 2.07540 2.08954 2.15362 2.04001 0.02007 -3.12689 1.07908 -1.03031 -3.08120 -1.02280 -3.13220 1.10010 -3.08058 1.09321 -0.95768 -0.77683 -2.91436 1.34642 1.32313 -0.81440 -2.83681 -2.91566 1.23000 -0.79240 -0.80695 -2.94346 1.31459 1.29884 -0.83767 -2.86279 -2.93467 1.21201 -0.81312 0.23167 -2.91775 2.34771 -0.80171 -1.89236 1.24140 0.26533 -2.87305 2.43043 -0.70795 -1.87236 1.27245 0.03065 -3.11427 -3.10299 0.03528 -0.03578 3.11155 3.09816 -0.03770 -0.00953 3.13255 3.13518 -0.00592 -3.12960 0.01476 0.00635 -3.13248 -0.01645 3.11845 3.12467 -0.02362 -3.12556 0.02300 0.01331 -3.12132 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00009 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00009 0.00006 -0.00001 0.00011 -0.00001 0.00002 0.00005 0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00006 -0.00006 0.00006 0.00002 -0.00007 -0.00001 -0.00007 0.00003 -0.00004 0.00005 0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00006 -0.00002 0.00007 -0.00005 0.00005 0.00000 -0.00005 0.00009 0.00001 -0.00011 -0.00001 0.00005 -0.00003 -0.00005 -0.00027 -0.00004 -0.00004 -0.00009 -0.00006 -0.00006 -0.00011 -0.00004 -0.00004 -0.00009 0.00038 0.00036 0.00037 0.00037 0.00035 0.00036 0.00036 0.00034 0.00035 -0.00038 -0.00041 -0.00045 -0.00036 -0.00039 -0.00042 -0.00034 -0.00036 -0.00040 -0.00029 -0.00041 -0.00031 -0.00043 -0.00035 -0.00048 0.00050 0.00044 0.00052 0.00046 0.00059 0.00053 -0.00017 -0.00011 -0.00005 0.00001 0.00023 0.00046 0.00010 0.00034 0.00000 -0.00050 -0.00006 -0.00055 0.00015 0.00005 -0.00009 -0.00018 0.00034 0.00028 0.00083 0.00077 -0.00052 -0.00046 -0.00042 -0.00036 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00009 -0.00001 -0.00001 -0.00001 0.00003 -0.00009 -0.00005 0.00007 -0.00004 0.00001 -0.00017 0.00014 -0.00008 0.00003 -0.00006 -0.00005 0.00002 -0.00012 0.00009 -0.00002 -0.00004 0.00003 0.00006 0.00013 -0.00002 0.00004 -0.00006 -0.00012 0.00004 -0.00015 0.00018 -0.00019 0.00001 0.00003 0.00015 0.00006 -0.00012 0.00006 -0.00005 0.00010 -0.00005 -0.00004 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00006 0.00001 0.00005 -0.00008 0.00002 0.00005 -0.00050 0.00034 -0.00005 0.00001 -0.00010 -0.00001 0.00006 -0.00006 0.00000 0.00007 -0.00005 0.00086 0.00087 0.00081 0.00081 0.00082 0.00076 0.00076 0.00077 0.00072 -0.00086 -0.00089 -0.00106 -0.00085 -0.00088 -0.00105 -0.00077 -0.00080 -0.00098 -0.00080 -0.00075 -0.00078 -0.00073 -0.00084 -0.00079 0.00104 0.00109 0.00118 0.00123 0.00137 0.00142 -0.00019 -0.00024 -0.00025 -0.00030 0.00101 0.00011 0.00106 0.00016 -0.00044 -0.00004 -0.00039 0.00001 -0.00059 -0.00051 0.00029 0.00037 0.00072 0.00081 0.00033 0.00042 -0.00047 -0.00056 -0.00054 -0.00063 0.00000 -0.00001 -0.00009 -0.00009 0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00012 -0.00007 0.00002 -0.00003 0.00011 -0.00002 -0.00006 0.00018 -0.00005 0.00003 -0.00012 0.00018 -0.00011 0.00003 -0.00006 -0.00007 0.00002 -0.00013 0.00012 -0.00004 -0.00005 0.00001 0.00010 0.00018 -0.00008 0.00010 -0.00004 -0.00020 0.00003 -0.00023 0.00021 -0.00023 0.00005 0.00004 0.00018 0.00010 -0.00015 0.00004 -0.00009 0.00007 0.00002 -0.00006 0.00010 -0.00004 0.00009 -0.00004 -0.00005 0.00004 0.00002 -0.00006 -0.00009 0.00007 0.00003 -0.00055 0.00007 -0.00009 -0.00003 -0.00020 -0.00007 0.00000 -0.00017 -0.00004 0.00003 -0.00014 0.00124 0.00123 0.00118 0.00118 0.00117 0.00112 0.00113 0.00112 0.00107 -0.00124 -0.00130 -0.00151 -0.00121 -0.00126 -0.00147 -0.00111 -0.00117 -0.00138 -0.00108 -0.00116 -0.00109 -0.00116 -0.00120 -0.00127 0.00155 0.00154 0.00169 0.00169 0.00196 0.00195 -0.00037 -0.00036 -0.00029 -0.00028 0.00123 0.00057 0.00116 0.00050 -0.00044 -0.00054 -0.00045 -0.00055 -0.00044 -0.00046 0.00020 0.00018 0.00106 0.00109 0.00116 0.00119 -0.00098 -0.00102 -0.00096 -0.00100 2.63499 1.87155 2.38889 2.39937 2.91523 2.92306 2.09266 2.08864 2.91392 2.09410 2.08830 2.88138 2.10144 2.10119 2.86682 2.08903 2.09704 2.60755 2.80754 2.82295 2.60294 2.95118 2.74812 2.06564 1.95954 1.93209 1.90533 1.93600 1.90862 1.90978 1.87086 1.92489 1.91003 1.92626 1.91587 1.91818 1.86778 1.97192 1.88788 1.90625 1.92611 1.90458 1.86391 1.96527 1.94698 1.92463 1.89558 1.89636 1.82943 2.12910 2.06343 2.09063 2.14802 2.03801 2.09715 2.07592 2.04655 2.16070 2.11148 2.09902 2.07268 2.10441 2.10344 2.07534 2.08945 2.15369 2.04003 0.01952 -3.12682 1.07899 -1.03034 -3.08140 -1.02287 -3.13220 1.09993 -3.08062 1.09324 -0.95782 -0.77560 -2.91314 1.34760 1.32430 -0.81324 -2.83568 -2.91453 1.23112 -0.79133 -0.80819 -2.94476 1.31309 1.29764 -0.83893 -2.86427 -2.93578 1.21084 -0.81450 0.23059 -2.91891 2.34662 -0.80288 -1.89356 1.24013 0.26687 -2.87151 2.43212 -0.70626 -1.87040 1.27441 0.03029 -3.11462 -3.10328 0.03499 -0.03455 3.11212 3.09932 -0.03720 -0.00997 3.13201 3.13473 -0.00647 -3.13004 0.01430 0.00655 -3.13230 -0.01538 3.11955 3.12582 -0.02243 -3.12654 0.02198 0.01235 -3.12231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.005931 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456539e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 10 23 11 13 5 6 14 15 7 16 17 8 18 19 9 20 21 9 10 11 12 13 13 22 1.3944 0.9904 1.2642 1.2697 1.5427 1.5468 1.1074 1.1053 1.542 1.1082 1.1051 1.5248 1.112 1.1119 1.517 1.1055 1.1097 1.3799 1.4856 1.4939 1.3775 1.5616 1.4543 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 9 7 7 8 1 1 8 2 2 9 10 10 13 3 3 11 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 10 10 8 11 11 8 12 12 9 13 13 13 22 22 11 12 12 112.2801 110.6901 109.1738 110.923 109.3589 109.4263 107.1914 110.2956 109.4296 110.3688 109.7737 109.903 107.0103 112.9725 108.1718 109.2145 110.3606 109.1353 106.7927 112.6144 111.5419 110.2865 108.6056 108.651 104.8079 121.9826 118.2342 119.7817 123.0777 116.7653 120.1567 118.9451 117.2528 123.8013 120.9739 120.2674 118.7587 120.5713 120.5168 118.9117 119.7218 123.3933 116.8837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 2 2 9 9 10 10 22 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 10 10 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 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 1 12 1 12 2 13 2 13 13 22 13 22 3 12 3 12 3 11 3 1.1498 -179.1574 61.8268 -59.0326 -176.54 -58.6024 -179.4617 63.0308 -176.5041 62.6365 -54.8709 -44.5093 -166.9806 77.1443 75.8095 -46.6619 -162.537 -167.0548 70.4738 -45.4013 -46.2351 -168.6481 75.3205 74.4183 -47.9947 -164.026 -168.1441 69.4429 -46.5885 13.2739 -167.1749 134.5139 -45.9349 -108.4243 71.127 15.2021 -164.6134 139.2531 -40.5624 -107.2782 72.9063 1.7562 -178.4343 -177.7883 2.0212 -2.0502 178.2785 177.5113 -2.16 -0.546 179.4818 179.6328 -0.3394 -179.3128 0.8457 0.3636 -179.4779 -0.9422 178.6742 179.0302 -1.3534 -179.0813 1.3177 0.7628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,12,8,9,10,13,11,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s2s9;s10;s3s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325185 0.000000 4.668073 2.859814 0.000000 4.389583 5.099240 6.293005 0.000000 5.173151 4.300952 6.142011 1.533180 0.000000 2.900423 4.845185 5.573156 1.536560 2.524314 0.000000 4.980377 2.859826 4.818355 2.525857 1.533485 2.988553 0.000000 2.470324 3.547889 4.095004 2.519260 2.878158 1.502280 2.512671 0.000000 3.677642 2.380758 3.654549 2.849035 2.525396 2.499811 1.496200 1.350069 0.000000 1.364240 3.991737 3.557182 3.868688 4.356051 2.565442 3.854361 1.480661 2.440274 0.000000 4.192347 1.203235 2.406702 4.348547 3.881224 3.886726 2.538894 2.482923 1.506362 2.837803 0.000000 2.307250 3.595022 2.374238 4.969528 5.231461 3.824696 4.372754 2.494216 2.883780 1.352947 2.533129 0.000000 3.671753 2.421710 1.203637 5.216212 5.120464 4.416016 3.914588 2.924599 2.596986 2.453353 1.561783 1.460864 0.000000 4.691076 5.294567 6.226364 1.108171 2.175542 2.177799 2.783232 2.886017 3.115840 4.121830 4.507207 5.100209 5.260893 0.000000 5.006233 6.133007 7.369579 1.106155 2.180169 2.177989 3.489026 3.465033 3.909281 4.717358 5.415003 5.913439 6.270858 1.770448 0.000000 5.298711 4.527684 6.543994 2.176601 1.107936 2.783352 2.174801 3.192913 2.944972 4.581778 4.205449 5.497263 5.469852 3.093930 2.521462 0.000000 6.223482 4.965651 6.950677 2.179449 1.106668 3.488660 2.174943 3.925689 3.457787 5.405770 4.702729 6.237580 6.010427 2.520876 2.499983 1.767964 0.000000 2.639781 5.668101 5.931561 2.173790 3.478843 1.110096 3.934869 2.160572 3.332425 2.722396 4.603318 4.012847 4.830557 2.442672 2.555782 3.824704 4.325757 0.000000 3.075865 5.246213 6.150462 2.174038 2.868953 1.113150 3.527851 2.137133 3.085450 2.981356 4.386159 4.265543 4.952260 3.083834 2.442706 2.682078 3.843983 1.783816 0.000000 5.707697 2.517882 5.015152 3.482148 2.186032 3.896765 1.114492 3.314038 2.145402 4.531487 2.673906 4.877158 4.216364 3.846327 4.332342 2.422011 2.607407 4.915803 4.226664 0.000000 5.547213 3.149152 4.868245 2.944060 2.184222 3.621087 1.113325 3.143142 2.129465 4.386717 2.890004 4.766357 4.145702 2.773973 3.904767 3.077370 2.417277 4.387718 4.362058 1.766833 0.000000 2.550120 4.474345 2.669553 5.941035 6.294700 4.700471 5.464106 3.493082 3.975043 2.140600 3.512788 1.091500 2.182049 6.046964 6.835222 6.528955 7.310169 4.723096 5.070847 5.947382 5.831314 0.000000 0.992478 5.804160 5.493040 3.906108 4.865088 2.407388 4.971546 2.535568 3.868539 1.980123 4.685681 3.172367 4.427495 4.292651 4.344457 4.945287 5.880364 1.977825 2.452250 5.763555 5.581249 3.532096 0.000000 1.1574378 0.7368110 0.4722268 -9.98506 -9.95131 -9.93888 -9.93518 -9.92069 -9.91455 -9.91301 -9.90461 -1.01763 -1.00787 -0.98009 -0.81179 -0.75521 -0.71422 -0.69826 -0.63782 -0.59872 -0.58166 -0.55526 -0.52081 -0.50264 -0.46704 -0.44476 -0.42552 -0.41672 -0.41264 -0.40213 -0.39167 -0.38141 -0.37466 -0.37404 -0.36603 -0.36315 -0.33997 -0.33525 -0.31089 -0.30569 -0.30323 -0.26965 -0.24988 -0.21362 -0.18876 -0.13910 -0.03381 -0.02899 0.00488 0.05618 0.06963 0.08428 0.10522 0.10752 0.11955 0.12593 0.13517 0.14439 0.15351 0.15868 0.16527 0.17392 0.17965 0.19229 0.20321 0.20834 0.21800 0.23719 0.25026 0.25927 0.26952 0.28585 0.29549 0.29691 0.30126 0.31024 0.31498 0.33034 0.33518 0.34413 0.35970 0.36943 0.38138 0.38602 0.41103 0.41594 0.41980 0.43551 0.44503 0.45812 0.47277 0.48126 0.50275 0.51028 0.52755 0.52824 0.55741 0.57160 0.59026 0.60414 0.63401 0.65643 0.69284 0.71849 0.72838 0.74214 0.75662 0.79194 0.80805 0.83568 0.84944 0.90159 0.90782 0.92035 0.93698 0.94879 0.95622 0.97477 0.98844 1.01653 1.05076 1.09487 1.09754 1.10557 1.10718 1.14365 1.16511 1.20460 1.26929 1.29786 1.38947 1.43700 1.62542 1.65251 1.74252 22.27483 22.51082 22.52954 22.56078 22.58624 22.59615 22.64916 22.66808 22.70356 22.77484 41.48364 41.51612 41.55620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82672 -18.77952 -18.75996 -10.00022 -9.99539 -9.98506 -9.95131 -9.93888 -9.93518 -9.92069 -9.91455 -9.91301 -9.90461 -1.01763 -1.00787 -0.98009 -0.81179 -0.75521 -0.71422 -0.69826 -0.63782 -0.59872 -0.58166 -0.55526 -0.52081 -0.50264 -0.46704 -0.44476 -0.42552 -0.41672 -0.41264 -0.40213 -0.39167 -0.38141 -0.37466 -0.37404 -0.36603 -0.36315 -0.33997 -0.33525 -0.31089 -0.30569 -0.30323 -0.26965 -0.24988 -0.21362 -0.18876 -0.13910 -0.03381 -0.02899 0.00488 0.05618 0.06963 0.08428 0.10522 0.10752 0.11955 0.12593 0.13517 0.14439 0.15351 0.15868 0.16527 0.17392 0.17965 0.19229 0.20321 0.20834 0.21800 0.23719 0.25026 0.25927 0.26952 0.28585 0.29549 0.29691 0.30126 0.31024 0.31498 0.33034 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85945 0.94952 0.88720 1.10842 1.07675 1.28502 0.29812 0.28478 0.50465 1.13248 0.85915 0.98089 0.83945 1.34932 1.08606 0.95806 0.38866 0.20525 0.30201 1.13247 0.85918 0.97935 0.83725 1.10396 1.32457 0.96861 0.22584 0.39182 0.31065 1.17427 0.81425 0.72173 0.63543 0.89672 0.86130 0.90742 0.18181 0.06074 0.17146 1.17426 0.81428 0.72139 0.62870 0.88012 0.87956 0.90874 0.12028 0.10742 0.18732 1.17422 0.81420 0.71901 0.66892 0.87434 0.90144 0.91665 0.07574 0.20040 0.20972 1.17420 0.81421 0.72059 0.64447 0.86537 0.90393 0.92714 0.07056 0.16061 0.24017 1.17432 0.81378 0.74898 0.43221 0.89531 0.93217 0.78193 -0.05870 -0.14675 0.22896 1.17435 0.81374 0.75006 0.47635 0.90632 0.93131 0.76128 -0.07845 -0.10779 0.19739 1.17446 0.81381 0.78067 0.30596 0.98203 0.77082 0.78617 -0.04635 0.02070 0.19360 1.17455 0.81365 0.79071 0.41123 0.94039 0.85209 0.70794 0.17298 0.11093 0.15008 1.17424 0.81406 0.74227 0.56137 0.92593 0.91566 0.82959 0.12281 0.13398 0.25384 1.17450 0.81384 0.78981 0.34023 0.85684 0.93316 0.73368 0.07994 0.07867 0.14830 0.51219 0.26944 0.51433 0.26505 0.51315 0.27302 0.51402 0.26079 0.51248 0.27239 0.50760 0.24482 0.50433 0.22845 0.50747 0.25557 0.50599 0.21197 0.47878 0.14791 7.4110 -3.0976 -0.1245 8.0333 -81.9650 -77.5941 -75.6367 2.7450 1.7089 2.3054 -3.5664 0.8045 2.7619 2.7450 1.7089 2.3054 28.3943 -14.6317 5.2960 23.2770 -21.1109 -9.5043 -4.6382 2.0528 7.0970 1.4129 -1891.0629 -1085.9908 -144.0015 42.9397 54.8463 -42.3646 31.8693 11.9878 15.3051 -465.8023 -325.8447 -204.3460 4.2292 -8.1059 -6.9074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,12,8,9,10,13,11,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s2s9;s10;s3s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526668 0.000000 4.766042 2.828402 0.000000 4.405472 5.107663 6.558639 0.000000 5.169668 4.341192 6.291331 1.542662 0.000000 2.884787 4.942739 5.733345 1.546783 2.541352 0.000000 5.027633 2.840559 5.015581 2.531331 1.541962 3.015753 0.000000 2.481226 3.638293 4.212438 2.560937 2.895418 1.524759 2.547589 0.000000 3.733887 2.402835 3.779676 2.886019 2.545161 2.541204 1.516993 1.379871 0.000000 1.394377 4.132668 3.631562 3.923295 4.367877 2.583645 3.902715 1.485625 2.479426 0.000000 4.262660 1.264192 2.452952 4.369685 3.899904 3.913102 2.563968 2.491329 1.493852 2.868600 0.000000 2.366577 3.723621 2.399949 5.074503 5.269968 3.876700 4.454162 2.526125 2.938107 1.377450 2.570465 0.000000 3.715082 2.454970 1.269741 5.329431 5.159254 4.463962 3.999015 2.943643 2.629623 2.459663 1.561602 1.454269 0.000000 4.753436 5.166255 6.648453 1.107396 2.174462 2.180474 2.751184 2.939066 3.133720 4.227422 4.500069 5.287277 5.468623 0.000000 4.989928 6.168003 7.600896 1.105262 2.195267 2.179759 3.499973 3.493837 3.944762 4.748120 5.437222 5.989585 6.356361 1.780857 0.000000 5.203243 4.661296 6.468684 2.178340 1.108162 2.769569 2.182161 3.137612 2.918026 4.485712 4.189092 5.390729 5.347115 3.089964 2.546324 0.000000 6.231203 4.957309 7.172079 2.188088 1.105078 3.504213 2.181518 3.956229 3.485136 5.438985 4.730097 6.310932 6.096792 2.536366 2.509960 1.779247 0.000000 2.677065 5.677085 6.155140 2.168413 3.480978 1.112029 3.919366 2.177470 3.339268 2.781640 4.586800 4.111686 4.911543 2.409016 2.565075 3.820784 4.326880 0.000000 2.976463 5.516788 6.187412 2.181942 2.924280 1.111892 3.622437 2.161638 3.180476 2.940382 4.482978 4.239793 4.935532 3.079656 2.419063 2.721431 3.880012 1.785318 0.000000 5.753554 2.559029 5.044830 3.497631 2.202638 3.943248 1.105504 3.339053 2.143253 4.553364 2.686536 4.893433 4.199186 3.809546 4.361492 2.470823 2.605388 4.921597 4.367934 0.000000 5.595446 2.978179 5.282422 2.911026 2.189888 3.603793 1.109697 3.170966 2.146953 4.460385 2.921496 4.926276 4.364893 2.694747 3.877087 3.091167 2.445392 4.305526 4.404237 1.755175 0.000000 2.588267 4.635081 2.683593 6.035488 6.322478 4.732923 5.546844 3.513913 4.030534 2.149718 3.570762 1.093072 2.201532 6.239611 6.894914 6.399027 7.376264 4.815292 5.002331 5.966993 6.002528 0.000000 0.990387 5.966742 5.585425 3.866805 4.825527 2.353379 4.971804 2.518350 3.889332 1.993063 4.720138 3.216614 4.448904 4.273901 4.282518 4.850617 5.840555 1.976349 2.338932 5.783420 5.550278 3.563909 0.000000 1.1469349 0.7187943 0.4507646 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4584 LenP2D= 16193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.72D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.623642978668 -611.672893597136 -0.049250618469 -611.547376612507 0.125516984630 -611.551519881394 -0.004143268887 -611.904419536701 -0.352899655307 -611.898775175005 0.005644361696 -611.903513238860 -0.004738063855 -611.917404687152 -0.013891448292 -611.917417137729 -0.000012450577 -611.917436643369 -0.000019505640 -611.917437293090 -0.000000649721 -611.917501938287 -0.000064645196 -611.917502024113 -0.000000085826 -611.917501975578 0.000000048535 -611.917502041622 -0.000000066044 -611.917502049916 -0.000000008294 -611.917502049952 -0.000000000036 -611.917502049979 -0.000000000027 -611.917502049982 -0.000000000003 -611.917502050 19 6.097635743628e+02 -2.985772214852e+03 9.857915555782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91572746e+00 -1.21869842e+00 -4.89771542e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012180555 -0.023979460 -0.002819807 -0.018764029 0.078057443 -0.028210295 -0.083390947 0.029050516 0.030299961 0.007696102 -0.002790021 0.003461821 0.005978192 0.005376981 -0.001582417 0.006673547 -0.006123569 -0.001813818 0.005549643 0.012945210 -0.004234724 -0.003919521 -0.018049461 0.000743595 -0.008218580 0.023829939 0.000825830 0.006235463 0.009056293 -0.003109213 0.020373606 -0.078362926 0.029176591 -0.027696325 0.007706143 0.002025646 0.079360983 -0.026235408 -0.030324331 -0.001546606 0.000417531 -0.000470619 -0.000290069 -0.000521239 -0.000618027 -0.000695476 -0.001578137 -0.000189150 -0.000339658 -0.000442596 0.000254855 0.001460305 -0.000157505 0.001010911 0.000957990 -0.000598208 0.001114222 -0.000749538 -0.003612159 0.003756861 -0.000055261 -0.000726744 -0.001382729 0.001165794 -0.003666912 0.002040553 -0.001966170 0.000404291 0.000044285 0.083390947 0.022345736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.934832740333 -611.934841969420 -0.000009229087 -611.934841727230 0.000000242190 -611.934842014781 -0.000000287550 -611.934842045370 -0.000000030590 -611.934842066995 -0.000000021625 -611.934842067830 -0.000000000835 -611.934842067920 -0.000000000090 -611.934842067908 0.000000000012 -611.934842068 9 6.090417531660e+02 -2.965787973291e+03 9.762405445252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830545 -18.776991 -18.760032 -10.009515 -10.000358 -9.991064 -9.963548 -9.946308 -9.945662 -9.924834 -9.917334 -9.917171 -9.916413 -1.011673 -0.972437 -0.942055 -0.808900 -0.755555 -0.714451 -0.698956 -0.642297 -0.601217 -0.582146 -0.556119 -0.520830 -0.503911 -0.465293 -0.449122 -0.427018 -0.415806 -0.409949 -0.401636 -0.390308 -0.378196 -0.369673 -0.367903 -0.361931 -0.360384 -0.338151 -0.324477 -0.311860 -0.308236 -0.306267 -0.272712 -0.233928 -0.218253 -0.198303 -0.156066 -0.042438 -0.039358 0.001954 0.056412 0.073466 0.082313 0.091834 0.106035 0.112811 0.122480 0.130439 0.138050 0.146292 0.148931 0.157015 0.166224 0.171790 0.186053 0.192681 0.209714 0.216466 0.228435 0.241372 0.257642 0.264209 0.276819 0.288063 0.293166 0.295700 0.300907 0.311593 0.326946 0.335148 0.338271 0.349172 0.362906 0.368376 0.377113 0.400679 0.411529 0.420570 0.425038 0.440163 0.451959 0.461470 0.466691 0.480275 0.496616 0.502706 0.522937 0.547318 0.552092 0.578012 0.586229 0.629215 0.687082 0.699367 0.717450 0.723195 0.730390 0.758061 0.812219 0.822491 0.837484 0.852786 0.865905 0.910331 0.928898 0.937793 0.951030 0.953788 0.978135 0.986829 1.053853 1.077076 1.091327 1.098656 1.101358 1.108704 1.135030 1.162539 1.206163 1.263218 1.311207 1.392825 1.422614 1.627154 1.671912 1.744781 22.264526 22.507271 22.519959 22.556775 22.583810 22.598425 22.644155 22.659231 22.687478 22.760842 41.474549 41.529559 41.553309 29.116283 29.116607 29.117047 15.956125 15.954170 15.955431 15.953862 15.953090 15.956869 15.958033 15.956636 15.952409 15.958017 2.578159 2.577611 2.730617 1.521214 1.505140 1.526464 1.612391 1.819762 1.463297 1.569113 1.736726 1.402600 1.507775 1.538585 1.073007 1.591185 1.074309 1.211238 1.321072 1.501830 1.435701 2.066023 1.719160 1.452259 2.037712 1.991603 1.783900 1.301790 1.380709 1.454797 1.612431 2.476795 1.679195 2.362128 1.999716 1.684681 1.992864 1.608320 1.167759 1.945989 1.122411 1.718159 1.257207 1.494398 1.005202 1.241305 1.233068 1.468534 1.840193 2.156944 1.257417 1.326860 1.608409 1.681547 1.527822 1.631522 1.547648 1.474473 1.647141 1.503504 1.514064 1.819651 1.538577 2.004751 1.502464 1.859202 1.450444 1.669012 2.143533 1.578979 1.803911 1.563148 1.868081 1.843367 2.057549 1.903470 1.672999 2.268212 2.246240 2.416710 2.638201 2.288445 2.278220 2.264328 2.912713 2.354173 1.749066 3.105281 2.176461 2.193154 2.357685 2.458798 2.262775 2.461489 2.498483 2.372125 2.567638 2.445541 2.575392 2.236072 2.758345 3.025362 2.739495 3.055628 2.835186 3.053501 2.805578 2.857387 2.681198 2.756982 2.847491 2.678002 2.643915 2.787581 2.942736 2.770842 3.145608 2.664492 2.774681 2.845759 2.769528 5.084162 5.158576 5.180100 57.417541 57.417881 57.404835 57.405534 57.409601 57.397240 57.375658 57.388057 57.393613 57.393586 105.846948 105.843346 105.841490 6.090417531660D+02 PT1284.800S 2018-03-16T02:10:22.000+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 O O O C C C C C C C C C C H H H H H H H H H H -0.386183 -0.101333 -0.133701 -0.425140 -0.422069 -0.554637 -0.521246 0.197779 0.175420 0.218124 -0.124559 -0.473739 0.051016 0.218378 0.220627 0.213824 0.225193 0.215132 0.247589 0.267217 0.236963 0.282034 0.373310 0.00000 -9.99106 -9.96355 -9.94631 -9.94566 -9.92483 -9.91733 -9.91717 -9.91641 -1.01167 -0.97244 -0.94206 -0.80890 -0.75555 -0.71445 -0.69896 -0.64230 -0.60122 -0.58215 -0.55612 -0.52083 -0.50391 -0.46529 -0.44912 -0.42702 -0.41581 -0.40995 -0.40164 -0.39031 -0.37820 -0.36967 -0.36790 -0.36193 -0.36038 -0.33815 -0.32448 -0.31186 -0.30824 -0.30627 -0.27271 -0.23393 -0.21825 -0.19830 -0.15607 -0.04244 -0.03936 0.00195 0.05641 0.07347 0.08231 0.09183 0.10603 0.11281 0.12248 0.13044 0.13805 0.14629 0.14893 0.15701 0.16622 0.17179 0.18605 0.19268 0.20971 0.21647 0.22843 0.24137 0.25764 0.26421 0.27682 0.28806 0.29317 0.29570 0.30091 0.31159 0.32695 0.33515 0.33827 0.34917 0.36291 0.36838 0.37711 0.40068 0.41153 0.42057 0.42504 0.44016 0.45196 0.46147 0.46669 0.48027 0.49662 0.50271 0.52294 0.54732 0.55209 0.57801 0.58623 0.62921 0.68708 0.69937 0.71745 0.72319 0.73039 0.75806 0.81222 0.82249 0.83748 0.85279 0.86590 0.91033 0.92890 0.93779 0.95103 0.95379 0.97814 0.98683 1.05385 1.07708 1.09133 1.09866 1.10136 1.10870 1.13503 1.16254 1.20616 1.26322 1.31121 1.39283 1.42261 1.62715 1.67191 1.74478 22.26453 22.50727 22.51996 22.55677 22.58381 22.59842 22.64416 22.65923 22.68748 22.76084 41.47455 41.52956 41.55331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83055 -18.77699 -18.76003 -10.00952 -10.00036 -9.99106 -9.96355 -9.94631 -9.94566 -9.92483 -9.91733 -9.91717 -9.91641 -1.01167 -0.97244 -0.94206 -0.80890 -0.75555 -0.71445 -0.69896 -0.64230 -0.60122 -0.58215 -0.55612 -0.52083 -0.50391 -0.46529 -0.44912 -0.42702 -0.41581 -0.40995 -0.40164 -0.39031 -0.37820 -0.36967 -0.36790 -0.36193 -0.36038 -0.33815 -0.32448 -0.31186 -0.30824 -0.30627 -0.27271 -0.23393 -0.21825 -0.19830 -0.15607 -0.04244 -0.03936 0.00195 0.05641 0.07347 0.08231 0.09183 0.10603 0.11281 0.12248 0.13044 0.13805 0.14629 0.14893 0.15701 0.16622 0.17179 0.18605 0.19268 0.20971 0.21647 0.22843 0.24137 0.25764 0.26421 0.27682 0.28806 0.29317 0.29570 0.30091 0.31159 0.32695 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85942 0.95093 0.89610 1.09871 1.06934 1.28618 0.28829 0.29936 0.51224 1.13259 0.85906 0.98456 0.86484 1.35647 1.07790 0.91150 0.40540 0.21485 0.32948 1.13259 0.85907 0.98385 0.86812 1.08172 1.33300 0.92860 0.23324 0.41518 0.33618 1.17428 0.81425 0.72168 0.63989 0.89021 0.85808 0.91027 0.17079 0.06609 0.17781 1.17428 0.81428 0.72104 0.63517 0.88078 0.87808 0.90352 0.12924 0.10965 0.17231 1.17424 0.81420 0.71828 0.68108 0.86396 0.89870 0.91729 0.07797 0.20608 0.20745 1.17422 0.81421 0.72222 0.64508 0.85927 0.89976 0.92901 0.07867 0.15093 0.23048 1.17439 0.81378 0.74933 0.47145 0.88930 0.92478 0.76247 -0.06662 -0.14714 0.22918 1.17440 0.81374 0.75149 0.48340 0.90224 0.91963 0.75293 -0.07939 -0.14309 0.21492 1.17452 0.81383 0.77842 0.34781 0.97157 0.75862 0.77837 -0.06378 0.01291 0.20212 1.17462 0.81366 0.78770 0.44072 0.92900 0.86296 0.67659 0.16128 0.09305 0.17672 1.17428 0.81406 0.74435 0.56920 0.91834 0.91828 0.81593 0.13414 0.16179 0.25391 1.17458 0.81386 0.78788 0.36592 0.86015 0.92072 0.70506 0.04973 0.05527 0.18098 0.51264 0.26923 0.51428 0.26489 0.51281 0.27682 0.51405 0.26161 0.51072 0.26564 0.50785 0.24283 0.50764 0.22780 0.50778 0.25337 0.50438 0.21422 0.48044 0.14484 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 O O O C C C C C C C C C C H H H H H H H H H H -0.392882 -0.136643 -0.171548 -0.423366 -0.418333 -0.559247 -0.503866 0.199092 0.209723 0.225616 -0.116301 -0.504281 0.085863 0.218127 0.220835 0.210364 0.224346 0.223637 0.249325 0.264561 0.238851 0.281399 0.374727 0.00000 3.13895803e+00 -1.37800472e+00 -1.32123558e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9784 -3.5025 -0.0336 8.7135 -83.8669 -79.5498 -74.3813 3.5965 0.2138 -0.1595 -4.6009 -0.2838 4.8847 3.5965 0.2138 -0.1595 47.1612 -19.5631 2.9720 26.6509 -24.9009 -0.1082 -7.5653 4.1716 0.7541 1.7078 -2020.5708 -1159.1318 -112.1022 55.6688 -3.9990 -27.6723 -9.0653 -6.8137 -2.8355 -482.7614 -321.8321 -201.2029 2.2265 -1.7694 -9.9770 0 -611.9348421 9.416E-9 1.75E-5 -3.4206694,-0.2110001,3.6316695,2.6738731,0.1589498,-0.1185591 C01 [X(C10H10O3)] 3.138958 -1.3780047 -0.0132124 @ 0.000007261 -0.000006871 0.000032099 -0.000000335 -0.000036171 -0.000004892 0.000032224 -0.000004664 -0.000013035 0.000002643 0.000006373 0.000003185 0.000020177 0.000002131 -0.000006837 0.000001447 -0.000015117 0.000011324 -0.000002814 0.000043796 -0.000015350 0.000007378 0.000023805 0.000017383 -0.000020295 -0.000020160 0.000009272 -0.000024257 -0.000010509 -0.000058875 0.000018998 0.000048572 -0.000030922 0.000022905 -0.000000822 0.000008804 -0.000049445 -0.000016691 0.000013812 -0.000003645 0.000003763 -0.000000317 -0.000003388 -0.000001075 0.000001431 -0.000005450 -0.000001106 0.000002877 -0.000000303 0.000000693 -0.000000306 -0.000005084 0.000007214 0.000010477 -0.000005567 -0.000004834 0.000002113 -0.000008429 -0.000002584 0.000002985 0.000015990 -0.000018575 0.000003255 -0.000001842 -0.000005369 0.000003646 0.000001832 0.000008201 0.000007869 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,12,8,9,10,13,11,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s2s9;s10;s3s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271310 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:4,5,6,7,12,8,9,10,13,11,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s2s9;s10;s3s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32458.inp" -scrdir="/scratch/" chk=000271310-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000064 0.000019 0.007120 0.002611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.705320e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.5708285481 150 352 150 47 47 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 23 23 23 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 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,12,8,9,10,13,11,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s2s9;s10;s3s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526668 0.000000 4.766043 2.828402 0.000000 4.405472 5.107663 6.558639 0.000000 5.169668 4.341191 6.291332 1.542662 0.000000 2.884787 4.942740 5.733345 1.546783 2.541352 0.000000 5.027633 2.840558 5.015581 2.531332 1.541962 3.015754 0.000000 2.481226 3.638292 4.212438 2.560938 2.895418 1.524760 2.547589 0.000000 3.733886 2.402834 3.779676 2.886019 2.545161 2.541205 1.516994 1.379871 0.000000 1.394378 4.132668 3.631562 3.923295 4.367877 2.583645 3.902715 1.485625 2.479425 0.000000 4.262661 1.264191 2.452952 4.369686 3.899905 3.913103 2.563968 2.491330 1.493852 2.868600 0.000000 2.366578 3.723620 2.399949 5.074503 5.269968 3.876700 4.454162 2.526124 2.938106 1.377450 2.570466 0.000000 3.715083 2.454970 1.269741 5.329430 5.159254 4.463962 3.999014 2.943643 2.629623 2.459663 1.561601 1.454269 0.000000 4.753436 5.166255 6.648453 1.107396 2.174462 2.180474 2.751184 2.939067 3.133721 4.227422 4.500069 5.287277 5.468622 0.000000 4.989928 6.168002 7.600896 1.105262 2.195267 2.179759 3.499973 3.493837 3.944762 4.748121 5.437222 5.989585 6.356361 1.780856 0.000000 5.203243 4.661295 6.468684 2.178341 1.108162 2.769570 2.182161 3.137613 2.918027 4.485712 4.189092 5.390729 5.347114 3.089963 2.546324 0.000000 6.231203 4.957308 7.172079 2.188088 1.105078 3.504213 2.181518 3.956229 3.485136 5.438985 4.730097 6.310931 6.096791 2.536366 2.509960 1.779247 0.000000 2.677065 5.677084 6.155141 2.168413 3.480978 1.112029 3.919366 2.177471 3.339267 2.781640 4.586800 4.111686 4.911543 2.409015 2.565074 3.820784 4.326879 0.000000 2.976463 5.516787 6.187412 2.181942 2.924280 1.111892 3.622438 2.161638 3.180476 2.940382 4.482979 4.239793 4.935532 3.079656 2.419064 2.721431 3.880012 1.785318 0.000000 5.753554 2.559028 5.044830 3.497631 2.202638 3.943248 1.105503 3.339053 2.143253 4.553363 2.686535 4.893432 4.199186 3.809546 4.361491 2.470823 2.605388 4.921597 4.367934 0.000000 5.595447 2.978179 5.282422 2.911026 2.189888 3.603794 1.109697 3.170966 2.146954 4.460385 2.921497 4.926276 4.364893 2.694747 3.877086 3.091167 2.445391 4.305526 4.404238 1.755176 0.000000 2.588267 4.635081 2.683594 6.035489 6.322478 4.732924 5.546844 3.513913 4.030534 2.149719 3.570763 1.093073 2.201533 6.239612 6.894915 6.399028 7.376264 4.815293 5.002332 5.966993 6.002528 0.000000 0.990386 5.966741 5.585424 3.866804 4.825527 2.353378 4.971804 2.518349 3.889331 1.993063 4.720138 3.216614 4.448904 4.273901 4.282518 4.850617 5.840555 1.976349 2.338932 5.783419 5.550278 3.563908 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,12,8,9,10,13,11,1,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1CCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s2s9;s10;s3s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1469349 0.7187943 0.4507646 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= 4851 NPrTT= 25056 LenC2= 4584 LenP2D= 16193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.72D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.632707290193 -611.634104644574 -0.001397354382 -611.398056519973 0.236048124601 -610.590220209230 0.807836310743 -610.590339783460 -0.000119574230 -610.843454608624 -0.253114825165 -610.908550570010 -0.065095961385 -608.664233705579 2.244316864431 -611.770020214546 -3.105786508967 -611.837371627983 -0.067351413438 -611.916568901690 -0.079197273706 -611.926345358423 -0.009776456734 -611.933681020549 -0.007335662125 -611.934751574177 -0.001070553628 -611.934819512582 -0.000067938405 -611.934833047293 -0.000013534711 -611.934841174940 -0.000008127647 -611.934843844769 -0.000002669829 -611.934844023014 -0.000000178245 -611.934844036242 -0.000000013228 -611.934844037576 -0.000000001334 -611.934844037664 -0.000000000088 -611.934844037653 0.000000000011 -611.934844038 23 6.090417387274e+02 -2.965787935253e+03 9.762405239401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 5.56D+02 1.76D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 3.11D+02 4.32D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 7.16D-01 8.08D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 5.68D-04 2.73D-03. 46 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.14D-07 3.19D-05. 5 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 1.03D-11 2.59D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 2.13D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.281 -10.117 136.715 0.286 -0.990 62.993 322.923 -63.628 330.105 2.776 -6.348 104.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.100S 2018-03-16T02:14:47.000+01:00 -18.83055 -18.77699 -18.76003 -10.00952 -10.00036 -9.99106 -9.96355 -9.94631 -9.94566 -9.92483 -9.91733 -9.91717 -9.91641 -1.01167 -0.97244 -0.94206 -0.80890 -0.75556 -0.71445 -0.69896 -0.64230 -0.60122 -0.58215 -0.55612 -0.52083 -0.50391 -0.46529 -0.44912 -0.42702 -0.41581 -0.40995 -0.40164 -0.39031 -0.37820 -0.36967 -0.36790 -0.36193 -0.36038 -0.33815 -0.32448 -0.31186 -0.30824 -0.30627 -0.27271 -0.23393 -0.21825 -0.19830 -0.15607 -0.04244 -0.03936 0.00195 0.05641 0.07347 0.08231 0.09183 0.10604 0.11281 0.12248 0.13044 0.13805 0.14629 0.14893 0.15701 0.16622 0.17179 0.18605 0.19268 0.20971 0.21647 0.22844 0.24137 0.25764 0.26421 0.27682 0.28806 0.29317 0.29570 0.30090 0.31159 0.32694 0.33515 0.33827 0.34917 0.36290 0.36838 0.37711 0.40068 0.41153 0.42057 0.42503 0.44016 0.45196 0.46147 0.46669 0.48027 0.49661 0.50271 0.52294 0.54732 0.55209 0.57801 0.58623 0.62921 0.68708 0.69936 0.71745 0.72319 0.73039 0.75806 0.81222 0.82249 0.83748 0.85279 0.86591 0.91033 0.92890 0.93779 0.95103 0.95379 0.97813 0.98683 1.05385 1.07708 1.09133 1.09866 1.10136 1.10870 1.13502 1.16254 1.20616 1.26322 1.31120 1.39283 1.42261 1.62715 1.67191 1.74478 22.26453 22.50727 22.51996 22.55677 22.58381 22.59842 22.64415 22.65923 22.68748 22.76084 41.47455 41.52956 41.55331 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 O O O C C C C C C C C C C H H H H H H H H H H -0.392882 -0.136643 -0.171549 -0.423374 -0.418350 -0.559233 -0.503851 0.199119 0.209689 0.225613 -0.116298 -0.504285 0.085870 0.218130 0.220836 0.210371 0.224349 0.223635 0.249318 0.264558 0.238849 0.281401 0.374727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.018155 -0.136643 -0.171549 0.015593 0.016370 -0.086280 -0.000444 0.199119 0.209689 0.225613 -0.116298 -0.222884 0.085870 0.00000 -3.13535669e+00 1.38605962e+00 -2.11432523e-02 1.49281455e+02 -1.01166993e+01 1.36715378e+02 2.86249301e-01 -9.90348466e-01 6.29928396e+01 -13.5027 -7.0474 -0.0001 0.0006 0.0008 8.1260 50.2378 91.3888 110.0876 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 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 50.2249 91.3758 110.0749 163.4933 238.9448 246.5491 283.3286 328.6865 335.6303 346.3104 379.3213 416.9715 424.8212 452.8623 510.4362 531.7189 576.8586 629.6047 641.3643 689.0559 782.7294 814.2035 833.1534 860.5471 876.2652 900.3413 916.4245 981.9646 1038.0943 1080.1451 1099.8787 1120.5723 1130.2035 1136.5574 1173.8543 1187.8152 1235.8304 1248.6870 1263.2627 1273.9050 1323.4627 1340.0414 1347.3466 1356.9725 1374.1777 1443.1886 1449.4331 1470.7599 1473.2826 1537.5529 1577.2626 1599.8870 1645.3315 2930.7914 2973.7057 2974.1595 2987.8454 2997.1583 3040.1742 3054.3640 3061.2918 3181.4453 3559.8523 9.3369 3.1024 2.5869 5.7745 2.6054 4.9350 1.9615 4.6799 1.5014 8.0493 6.7041 2.7055 4.0482 6.8550 2.9900 3.1974 5.0285 4.0326 4.8625 4.6216 2.2712 3.0175 1.5605 2.9812 2.0946 1.7242 2.6233 2.7202 3.7550 1.9286 2.2218 1.4961 1.1617 2.1473 1.5323 2.1881 1.6963 1.5286 2.7162 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