Gaussian 09 GINC-KIMIK2029 CBGUSER 000226318 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.11009999999987 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,17,11,7,5,6,2,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:26OOO1O1OO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;;s7;s1;s2s9s10;s8s9;s8s10;s8;s14;s1;s5s6s15;s12;s13;s14;s15;s2;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18132.inp" -scrdir="/scratch/" chk=000226318.chk nprocshared=4 mem=7500MB #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 000226318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 6 7 8 8 8 9 9 10 10 12 13 14 14 15 15 16 16 16 10 16 11 22 7 7 17 26 17 9 12 13 14 11 12 11 13 18 19 15 20 17 21 23 24 25 1.3623 1.4262 1.3648 0.9696 1.2531 1.2531 1.3535 0.9811 1.2194 1.4222 1.3948 1.3949 1.4545 1.3949 1.3949 1.395 1.395 1.0882 1.0866 1.3515 1.0881 1.4766 1.0842 1.0946 1.0946 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 17 3 3 4 12 12 13 7 7 11 1 1 11 2 2 9 8 8 9 8 8 10 8 8 15 14 14 17 1 1 1 23 23 24 5 5 6 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 16 22 26 4 9 9 13 14 14 11 12 12 11 13 13 9 10 10 9 18 18 10 19 19 15 20 20 17 21 21 23 24 25 24 25 25 6 15 15 117.0292 110.4453 111.9931 122.7072 118.6514 118.6414 120.0123 120.0154 119.9723 120.7847 119.205 120.0103 120.6217 119.384 119.9943 120.5304 119.4731 119.9965 119.9903 118.8338 121.1758 119.9963 122.1729 117.8183 125.3121 115.4644 119.2201 120.0839 122.9542 116.9484 110.4846 110.654 108.2668 110.0757 108.6512 108.6449 124.8459 108.7022 126.4519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 22 22 26 26 3 3 4 4 13 13 14 14 12 12 14 14 12 12 13 13 7 7 12 12 7 7 11 11 1 1 13 13 1 1 11 11 8 8 20 20 14 14 21 21 1 1 1 1 1 2 2 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 10 10 16 16 16 11 11 17 17 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 11 13 23 24 25 9 10 6 15 11 12 11 12 9 18 9 18 10 19 10 19 15 20 15 20 2 10 2 10 8 18 8 18 2 9 2 9 8 19 8 19 17 21 17 21 5 6 5 6 89.9953 -90.0656 61.6659 -60.5034 -179.4645 -26.5701 153.3665 -0.022 -179.9725 179.9959 0.01 -0.0511 179.9629 0.0052 -179.9021 -179.9869 0.1058 -0.0054 -178.691 179.9867 1.3011 -159.9932 19.33 20.0147 -160.6621 -0.0462 -179.9825 179.9395 0.0033 179.9818 -0.1131 -0.0042 179.9009 -0.0017 179.9352 -179.9404 -0.0035 -179.935 -1.1928 0.0045 178.7466 179.5337 0.9133 0.2339 -178.3865 -179.4337 0.6167 -0.7323 179.3181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6331 LenP2D= 21025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.07D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00610 0.00732 0.01075 0.01417 0.01905 0.01940 0.01961 0.02051 0.02068 0.02125 0.02157 0.02162 0.02186 0.02201 0.02287 0.02306 0.02717 0.06052 0.07346 0.09356 0.10211 0.10749 0.15036 0.15488 0.15930 0.15986 0.16005 0.16016 0.16033 0.16183 0.21375 0.21625 0.22031 0.22452 0.23660 0.23682 0.24656 0.24946 0.24997 0.25037 0.25379 0.26024 0.28229 0.32842 0.34172 0.34343 0.34450 0.34858 0.35061 0.35174 0.35245 0.35506 0.38114 0.38439 0.40363 0.41940 0.43730 0.45721 0.46215 0.47376 0.48707 0.48945 0.51208 0.52555 0.54912 0.56309 0.64449 0.72677 0.77941 0.93413 1.08432 RFO step: Lambda=-1.82384329D-08. 1 2 3 0.00114129 0.00000165 0.00000000 0.00000157 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.62969 2.80351 2.58854 1.95635 2.41851 2.51183 2.65942 1.88067 2.37505 2.75310 2.66372 2.70269 2.77094 2.71681 2.67131 2.71782 2.65133 2.06645 2.06711 2.58484 2.07796 2.78758 2.06724 2.08923 2.07763 2.07845 2.10394 1.85722 1.90089 2.12209 2.10087 2.06022 2.06694 2.07224 2.14397 2.08665 2.06280 2.13358 2.16616 2.02732 2.08713 2.14636 2.08744 2.04922 2.09122 2.12017 2.07179 2.13778 2.11146 2.03394 2.21560 2.03330 2.03428 2.09773 2.15594 2.02951 1.92723 1.93881 1.81541 1.92000 1.92056 1.93973 2.12837 1.93169 2.22313 0.69298 -2.52633 0.91513 -1.22000 2.97501 0.01464 3.13573 0.00145 -3.14046 -3.12899 0.03126 0.01096 -3.11197 0.01676 -3.12842 -3.13377 0.00424 -0.01301 3.13119 3.13790 -0.00107 3.13842 -0.00281 -0.01252 3.12943 -0.02876 3.13292 3.09339 -0.02812 3.12634 -0.01177 0.00393 -3.13417 -0.02944 3.09277 -3.09081 0.03140 -3.07935 0.05973 -0.01174 3.12734 -3.14112 -0.00122 0.00012 3.14001 3.14091 -0.00102 0.00089 -3.14104 -0.00003 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00012 -0.00011 0.00004 0.00002 0.00003 0.00006 -0.00006 0.00000 0.00002 -0.00003 0.00002 -0.00007 0.00000 0.00000 -0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00025 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00005 0.00009 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00016 -0.00002 0.00000 -0.00020 0.00009 -0.00002 -0.00001 0.00003 -0.00001 -0.00171 -0.00152 -0.00244 -0.00229 -0.00225 -0.00021 -0.00013 0.00000 -0.00001 0.00038 0.00022 0.00032 0.00017 0.00002 0.00002 0.00002 0.00002 -0.00009 -0.00007 -0.00009 -0.00007 -0.00042 -0.00039 -0.00042 -0.00039 -0.00008 -0.00016 0.00008 0.00000 0.00018 0.00018 0.00003 0.00002 0.00005 0.00012 -0.00015 -0.00007 -0.00007 -0.00009 0.00012 0.00010 -0.00001 -0.00004 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00005 0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00005 0.00002 -0.00001 0.00004 0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00012 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00013 0.00013 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00008 0.00003 -0.00001 -0.00013 0.00000 0.00002 -0.00002 0.00055 0.00069 0.00001 -0.00005 0.00006 0.00000 0.00004 0.00001 -0.00001 -0.00008 -0.00012 -0.00011 -0.00015 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00007 0.00001 -0.00005 -0.00036 -0.00029 -0.00038 -0.00031 0.00009 0.00005 0.00013 0.00009 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00005 -0.00014 -0.00010 -0.00007 -0.00001 0.00006 0.00012 0.00004 -0.00001 -0.00003 -0.00009 -0.00001 -0.00004 0.00003 0.00001 -0.00009 -0.00014 0.00000 0.00007 0.00002 0.00009 -0.00007 0.00000 0.00004 -0.00006 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00005 0.00000 0.00012 0.00000 -0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00007 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00019 -0.00003 0.00008 -0.00016 0.00008 -0.00015 -0.00001 0.00004 -0.00003 -0.00116 -0.00082 -0.00242 -0.00233 -0.00219 -0.00021 -0.00009 0.00001 -0.00001 0.00030 0.00010 0.00021 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00010 -0.00014 -0.00008 -0.00011 -0.00078 -0.00068 -0.00080 -0.00070 0.00001 -0.00011 0.00021 0.00010 0.00018 0.00019 -0.00002 -0.00001 0.00006 0.00017 -0.00029 -0.00018 -0.00013 -0.00010 0.00018 0.00021 0.00003 -0.00005 -0.00007 -0.00015 -0.00003 -0.00005 0.00005 0.00003 2.62961 2.80337 2.58854 1.95641 2.41853 2.51192 2.65935 1.88067 2.37509 2.75304 2.66374 2.70267 2.77096 2.71680 2.67130 2.71782 2.65132 2.06644 2.06711 2.58485 2.07794 2.78755 2.06723 2.08919 2.07768 2.07845 2.10406 1.85723 1.90088 2.12204 2.10091 2.06024 2.06695 2.07222 2.14398 2.08659 2.06283 2.13361 2.16611 2.02738 2.08713 2.14640 2.08742 2.04920 2.09120 2.12019 2.07179 2.13779 2.11144 2.03395 2.21557 2.03332 2.03430 2.09776 2.15593 2.02949 1.92742 1.93879 1.81548 1.91983 1.92065 1.93958 2.12836 1.93173 2.22309 0.69182 -2.52715 0.91271 -1.22234 2.97282 0.01443 3.13563 0.00146 -3.14047 -3.12870 0.03136 0.01117 -3.11196 0.01678 -3.12841 -3.13377 0.00422 -0.01312 3.13106 3.13782 -0.00119 3.13764 -0.00349 -0.01332 3.12872 -0.02875 3.13281 3.09360 -0.02802 3.12652 -0.01158 0.00391 -3.13418 -0.02938 3.09294 -3.09110 0.03122 -3.07949 0.05963 -0.01156 3.12756 -3.14109 -0.00128 0.00005 3.13986 3.14088 -0.00107 0.00094 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.006102 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.703692e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 6 7 8 8 8 9 9 10 10 12 13 14 14 15 15 16 16 16 10 16 11 22 7 7 17 26 17 9 12 13 14 11 12 11 13 18 19 15 20 17 21 23 24 25 1.3916 1.4836 1.3698 1.0353 1.2798 1.3292 1.4073 0.9952 1.2568 1.4569 1.4096 1.4302 1.4663 1.4377 1.4136 1.4382 1.403 1.0935 1.0939 1.3678 1.0996 1.4751 1.0939 1.1056 1.0994 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 17 3 3 4 12 12 13 7 7 11 1 1 11 2 2 9 8 8 9 8 8 10 8 8 15 14 14 17 1 1 1 23 23 24 5 5 6 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 16 22 26 4 9 9 13 14 14 11 12 12 11 13 13 9 10 10 9 18 18 10 19 19 15 20 20 17 21 21 23 24 25 24 25 25 6 15 15 120.5469 106.4111 108.9132 121.5867 120.3712 118.042 118.4269 118.7305 122.8405 119.556 118.1899 122.245 124.1119 116.1566 119.5836 122.9771 119.6015 117.4114 119.8183 121.4765 118.7048 122.486 120.9778 116.5361 126.9448 116.4997 116.5555 120.1913 123.5265 116.2821 110.4219 111.0859 104.0151 110.0076 110.0402 111.1381 121.9467 110.6775 127.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 22 22 26 26 3 3 4 4 13 13 14 14 12 12 14 14 12 12 13 13 7 7 12 12 7 7 11 11 1 1 13 13 1 1 11 11 8 8 20 20 14 14 21 1 1 1 1 1 2 2 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 10 10 16 16 16 11 11 17 17 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 11 13 23 24 25 9 10 6 15 11 12 11 12 9 18 9 18 10 19 10 19 15 20 15 20 2 10 2 10 8 18 8 18 2 9 2 9 8 19 8 19 17 21 17 21 5 6 5 39.7048 -144.7481 52.4331 -69.9011 170.4556 0.8391 179.664 0.0833 -179.9349 -179.2781 1.7908 0.6281 -178.303 0.9603 -179.2453 -179.5516 0.2428 -0.7456 179.4042 179.7886 -0.0615 179.8184 -0.1612 -0.7173 179.3031 -1.6479 179.5031 177.2381 -1.6109 179.126 -0.6741 0.2254 -179.5747 -1.6868 177.2027 -177.0906 1.799 -176.4339 3.4225 -0.6729 179.1835 -179.973 -0.0701 0.0066 179.9095 179.9609 -0.0586 0.0511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13215 0.85960 0.93110 0.88938 1.36937 1.00720 1.11201 0.46067 0.17505 0.32636 1.13221 0.85951 0.94601 0.87851 0.99879 1.24823 1.24367 0.20652 0.37855 0.47160 1.13268 0.85886 0.98742 0.92249 1.33662 0.93685 1.04414 0.41027 0.19586 0.35454 1.13260 0.85897 0.97600 0.93018 0.94251 1.32584 1.07758 0.19432 0.41844 0.38410 1.13229 0.85942 0.95256 0.87008 1.02579 1.19338 1.25887 0.21217 0.40032 0.50419 1.13247 0.85922 0.97437 0.83491 1.28676 1.08036 1.03693 0.42424 0.22809 0.36546 1.15950 0.83052 0.89542 0.58280 0.98751 0.99827 0.98954 0.11481 0.10511 0.30147 1.17427 0.81390 0.75838 0.37054 0.92869 0.92592 0.79323 -0.17249 -0.45963 0.20392 1.17416 0.81388 0.75821 0.31442 0.89236 0.87159 0.89495 -0.12235 -0.09866 0.23172 1.17430 0.81387 0.76732 0.28679 0.95038 0.80257 0.83665 -0.06460 -0.06082 0.19730 1.17434 0.81382 0.77644 0.29092 0.81724 0.94948 0.81419 0.05029 0.13542 0.18118 1.17431 0.81392 0.74995 0.60659 0.91319 0.97182 0.75647 0.22572 0.18480 0.20528 1.17434 0.81386 0.75498 0.57467 0.93621 0.94659 0.75358 0.20591 0.18548 0.21538 1.17440 0.81390 0.76193 0.53704 0.92309 0.96312 0.72605 0.01201 0.16190 0.20551 1.17434 0.81404 0.75401 0.54150 0.89875 0.94268 0.79351 0.04553 0.12078 0.24255 1.17430 0.81432 0.74897 0.67674 0.97719 0.90326 0.78020 0.18164 0.16820 0.10568 1.17453 0.81396 0.80640 0.18639 0.90397 0.83915 0.74916 0.14025 0.07830 0.15735 0.50828 0.18967 0.51420 0.21164 0.51443 0.21019 0.51632 0.22911 0.47010 0.14925 0.51913 0.26645 0.51693 0.24421 0.51583 0.23975 0.47829 0.13884 -2.0484 -3.8608 0.9444 4.4714 -100.9137 -103.8789 -97.0146 1.2506 -2.9991 -6.3241 -0.3113 -3.2765 3.5878 1.2506 -2.9991 -6.3241 -119.1621 -48.2277 -3.9333 -1.8697 -59.7921 2.2949 7.7087 7.9061 14.6718 -17.6456 -4063.4360 -1706.4070 -153.3030 171.1364 -157.0357 -95.0484 -54.3700 -0.1825 18.8840 -1323.0767 -811.8915 -316.8551 1.4851 18.8817 9.5638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,17,11,7,5,6,2,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:26OOO1O1OO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;;s7;s1;s2s9s10;s8s9;s8s10;s8;s14;s1;s5s6s15;s12;s13;s14;s15;s2;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895716 0.000000 6.119735 4.184021 0.000000 5.179497 2.516944 2.277454 0.000000 7.206308 8.936084 8.693207 9.723888 0.000000 7.648201 8.643545 7.336738 8.815187 2.330642 0.000000 4.996621 2.904512 1.279823 1.329201 8.577269 7.539552 0.000000 3.711821 4.250569 4.184936 4.830934 4.906965 4.396515 3.760344 0.000000 3.767073 2.467198 2.376103 2.389565 7.343678 6.577246 1.456876 2.442706 0.000000 1.391573 2.427151 4.833119 4.228220 6.652231 6.710313 3.796777 2.483833 2.457471 0.000000 2.499941 1.369797 3.668575 2.792032 7.616442 7.275085 2.501146 2.881584 1.437672 1.438208 0.000000 4.241971 3.758074 2.775598 3.662054 6.114864 5.183637 2.463025 1.409582 1.413598 2.855367 2.496754 0.000000 2.371981 3.700254 5.009768 5.025467 5.266868 5.345931 4.250298 1.430204 2.793580 1.403023 2.455463 2.439626 0.000000 4.913007 5.716502 5.072021 6.120567 3.649646 2.931685 4.936412 1.466321 3.774747 3.835173 4.347647 2.474690 2.543648 0.000000 5.262606 6.640739 6.431327 7.355265 2.371194 2.450805 6.227007 2.536159 4.972908 4.468171 5.296772 3.771297 3.066008 1.367839 0.000000 1.483555 2.859150 6.665405 5.315364 8.515940 8.955449 5.449727 4.921378 4.466181 2.497184 3.069941 5.226922 3.672376 6.189705 6.590078 0.000000 6.726338 8.063823 7.393005 8.582965 1.407307 1.256821 7.379625 3.864384 6.238496 5.938230 6.706404 4.927508 4.537729 2.465027 1.475122 8.049352 0.000000 5.335436 4.627492 2.418480 3.969114 6.287312 4.959251 2.647087 2.189152 2.163082 3.948425 3.471688 1.093517 3.446812 2.708537 4.076303 6.295871 4.975222 0.000000 2.520583 4.554079 6.086357 6.088720 4.694740 5.240489 5.343842 2.202840 3.887013 2.129867 3.426206 3.440845 1.093869 2.803884 2.802213 3.865717 4.239047 4.371112 0.000000 5.859063 6.273644 4.820767 6.247840 3.989640 2.571578 4.968025 2.190456 4.057452 4.673565 4.924981 2.646554 3.499151 1.099607 2.103560 7.087526 2.617530 2.411519 3.885091 0.000000 4.732867 6.550770 7.009337 7.629766 2.479283 3.366091 6.619382 2.865188 5.251843 4.205786 5.277620 4.248889 2.851808 2.172691 1.093935 6.058205 2.191285 4.775020 2.216720 3.108469 0.000000 3.908238 1.035253 3.567689 1.582964 9.504258 8.974789 2.326245 4.659621 2.454127 3.265474 1.936334 3.862773 4.391358 6.096055 7.157380 3.853741 8.523305 4.542511 5.344267 6.493453 7.203001 0.000000 2.137251 3.076825 6.563310 5.296213 8.556386 8.919030 5.399466 4.952395 4.468448 2.763047 3.211577 5.201705 3.821550 6.191139 6.626752 1.105573 8.055437 6.222565 4.062382 7.041947 6.152546 3.958772 0.000000 2.140864 2.312549 6.430615 4.789309 9.306348 9.576090 5.162689 5.348517 4.410847 2.886669 2.989650 5.405025 4.233909 6.718133 7.267855 1.099433 8.742104 6.433247 4.613092 7.535355 6.828223 3.229877 1.806323 0.000000 2.049628 3.896027 7.736532 6.384761 8.790495 9.487521 6.524634 5.688842 5.495795 3.336932 4.102796 6.159965 4.334578 6.848025 7.062839 1.099867 8.488994 7.244823 4.273232 7.816729 6.387995 4.891574 1.807037 1.814001 0.000000 8.196059 9.859637 9.358593 10.528302 0.995210 2.398171 9.340902 5.752726 8.166310 7.609725 8.525155 6.883057 6.215824 4.410110 3.233522 9.505004 1.969492 6.940166 5.681243 4.559655 3.464639 10.390353 9.526819 10.290858 9.783254 0.000000 0.6906684 0.2270787 0.1717040 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6245 LenP2D= 20680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.33D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.938138765279 -890.284819639620 0.653319125659 -888.905587294931 1.379232344689 -891.108292610916 -2.202705315985 -891.290447351964 -0.182154741048 -891.242375130332 0.048072221631 -891.300687521468 -0.058312391136 -891.366139066884 -0.065451545416 -891.366086872006 0.000052194879 -891.366584663656 -0.000497791650 -891.366606596113 -0.000021932457 -891.366610372210 -0.000003776097 -891.366612057299 -0.000001685089 -891.366585855151 0.000026202149 -891.366584325337 0.000001529813 -891.366586301621 -0.000001976283 -891.366586298531 0.000000003090 -891.366586349372 -0.000000050842 -891.366586384801 -0.000000035429 -891.366586386660 -0.000000001859 -891.366586386727 -0.000000000066 -891.366586386713 0.000000000014 -891.366586387 22 8.889229445838e+02 -4.404272108069e+03 1.465920224510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 983040000 MDV= 825088850 LenX= 825088850 LenY= 825053065 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.05922158e-01 -1.51894413e+00 3.71561709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006792796 -0.014677932 -0.030309048 -0.010592817 -0.047889708 -0.002423994 -0.013970015 0.044144494 0.006431091 0.066759810 -0.010948425 -0.004167011 -0.019491982 -0.030075895 0.008402889 -0.019074854 0.050548690 -0.010370078 -0.029935751 0.002985980 -0.001275266 -0.014914999 0.006826718 0.000364352 -0.024672885 0.003408761 -0.001827018 -0.022045475 -0.003709139 0.007502989 0.032131940 0.000624788 -0.000876135 -0.008951953 0.011522005 -0.002157677 0.012001763 -0.014714113 -0.000085385 0.006097111 0.007510817 -0.000569150 -0.005489634 0.002555017 -0.001082940 0.004728304 -0.010340971 0.014928168 0.039617596 -0.025637571 0.002584838 0.003228376 0.004382739 0.000488371 -0.003237722 -0.002924007 -0.001517650 -0.005848659 0.006859769 0.000684619 -0.000230089 -0.006281992 0.001726490 0.019337075 0.023413467 0.004461636 -0.007521902 -0.000352151 0.006718430 0.005302472 0.002301472 0.006533549 0.001206879 -0.003344580 -0.004067461 -0.011225388 0.003811768 -0.000098608 0.066759810 0.017135459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.401683442527 -891.401735824120 -0.000052381593 -891.401735090114 0.000000734006 -891.401835922975 -0.000100832861 -891.401835413324 0.000000509651 -891.401836047356 -0.000000634032 -891.401835982249 0.000000065108 -891.401836154211 -0.000000171962 -891.401836156255 -0.000000002044 -891.401836156404 -0.000000000150 -891.401836156440 -0.000000000035 -891.401836156430 0.000000000010 -891.401836156 12 8.875500143056e+02 -4.355070472153e+03 1.442228103692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 983040000 MDV= 825088850 LenX= 825088850 LenY= 825053065 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85941 0.94220 0.90470 1.18729 1.01012 1.23462 0.35306 0.22691 0.43227 1.13231 0.85939 0.94865 0.90482 0.99548 1.21634 1.24158 0.21209 0.38529 0.49350 1.13277 0.85880 0.99413 0.93280 1.33785 0.90586 1.04126 0.41822 0.19162 0.35773 1.13272 0.85892 0.97991 0.95028 0.91084 1.28249 1.10684 0.21921 0.40717 0.42079 1.13238 0.85936 0.95495 0.89336 0.99648 1.17754 1.26571 0.21573 0.41127 0.52243 1.13254 0.85916 0.97720 0.85291 1.28888 1.05429 1.02941 0.44702 0.22537 0.38158 1.15965 0.83048 0.89092 0.65511 0.96339 0.97374 0.97231 0.12953 0.08834 0.31190 1.17433 0.81395 0.75649 0.40894 0.91718 0.91261 0.78642 -0.15766 -0.46368 0.21793 1.17426 0.81394 0.75479 0.36630 0.87185 0.84172 0.89431 -0.14274 -0.14620 0.24591 1.17439 0.81394 0.76833 0.32121 0.94380 0.77571 0.83125 -0.08469 -0.03491 0.21371 1.17440 0.81390 0.77159 0.34628 0.81160 0.92549 0.80293 0.03261 0.10781 0.19614 1.17433 0.81396 0.74953 0.61601 0.89998 0.96803 0.75730 0.22550 0.17110 0.22103 1.17435 0.81390 0.75141 0.60102 0.92576 0.93885 0.75330 0.19676 0.15588 0.21999 1.17444 0.81392 0.76154 0.55279 0.91657 0.96590 0.70951 -0.00397 0.17125 0.21555 1.17435 0.81407 0.75190 0.54668 0.89445 0.94661 0.78255 0.02742 0.11616 0.24934 1.17438 0.81431 0.75145 0.69032 0.82395 0.90613 0.89480 0.12361 0.16717 0.16055 1.17465 0.81395 0.80619 0.23694 0.87586 0.83308 0.73020 0.12738 0.07062 0.17504 0.50524 0.19999 0.51010 0.22406 0.50918 0.21548 0.51136 0.23689 0.43788 0.18606 0.51237 0.26816 0.50937 0.22235 0.51322 0.24847 0.47329 0.14532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.282887 -0.389448 -0.171038 -0.269165 -0.429202 -0.248376 0.024631 0.633487 0.325850 0.277271 0.017261 -0.596765 -0.531223 -0.277512 -0.303519 -0.506678 0.156094 0.294766 0.265836 0.275342 0.251750 0.376063 0.219478 0.268286 0.238307 0.381392 0.00000 -6.37437756e-02 -1.55499127e+00 4.10164527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1620 -3.9524 1.0425 4.0908 -100.1273 -104.2199 -97.8640 -5.2142 2.2348 -4.3861 0.6098 -3.4828 2.8731 -5.2142 2.2348 -4.3861 -73.2455 -43.5535 -9.9020 32.2991 -66.1225 -3.1930 15.6596 7.3725 9.9201 -8.7786 -4397.2697 -1785.3499 -119.0813 164.8523 -40.4826 47.8014 -11.1381 -60.0068 37.2312 -1373.0659 -878.2983 -321.2494 -3.9038 1.8009 56.3340 0 -891.4018362 5.15E-9 1.861E-5 0.453352,-2.5894041,2.136052,-3.8766075,1.661497,-3.2609822 C01 [X(C10H9N1O6)] -0.0637438 -1.5549913 0.4101645 @ 0.000064044 0.000010094 0.000023313 -0.000011381 -0.000005858 0.000007159 0.000000506 0.000014429 0.000005313 0.000021352 -0.000008531 0.000003805 0.000014387 0.000014991 0.000001373 -0.000008535 0.000031972 0.000002358 -0.000033480 -0.000014672 -0.000003555 -0.000002945 -0.000015856 -0.000004158 -0.000013023 -0.000000939 -0.000009021 -0.000039113 -0.000028512 -0.000014074 0.000016826 0.000010773 0.000004533 0.000004282 0.000008916 0.000003162 0.000014864 0.000006380 0.000011780 0.000003268 0.000012009 0.000004759 -0.000015332 0.000007276 -0.000001753 -0.000081432 0.000025704 -0.000016708 0.000000467 -0.000070446 -0.000003252 0.000001359 -0.000002041 -0.000001176 0.000000719 0.000001774 0.000001544 -0.000001093 -0.000006978 0.000003471 0.000001070 -0.000000094 -0.000002280 0.000018654 0.000012716 -0.000004868 0.000011640 0.000001411 -0.000005450 0.000016297 -0.000004391 -0.000003337 0.000016619 0.000001143 -0.000003348 -0.000000021 -0.000001271 0.000000410 230.11009999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,17,11,7,5,6,2,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:26OOO1O1OO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;;s7;s1;s2s9s10;s8s9;s8s10;s8;s14;s1;s5s6s15;s12;s13;s14;s15;s2;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000226318 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,17,11,7,5,6,2,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:26OOO1O1OO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;;s7;s1;s2s9s10;s8s9;s8s10;s8;s14;s1;s5s6s15;s12;s13;s14;s15;s2;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19044.inp" -scrdir="/scratch/" chk=000226318-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 000226318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000040 0.011377 0.003871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.8905365384 188 444 188 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,17,11,7,5,6,2,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:26OOO1O1OO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;;s7;s1;s2s9s10;s8s9;s8s10;s8;s14;s1;s5s6s15;s12;s13;s14;s15;s2;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895716 0.000000 6.119735 4.184020 0.000000 5.179497 2.516944 2.277454 0.000000 7.206309 8.936083 8.693207 9.723888 0.000000 7.648201 8.643544 7.336738 8.815187 2.330642 0.000000 4.996622 2.904513 1.279822 1.329201 8.577270 7.539553 0.000000 3.711822 4.250568 4.184936 4.830934 4.906965 4.396515 3.760345 0.000000 3.767073 2.467197 2.376103 2.389565 7.343678 6.577246 1.456877 2.442706 0.000000 1.391574 2.427151 4.833119 4.228220 6.652231 6.710312 3.796777 2.483832 2.457470 0.000000 2.499941 1.369797 3.668574 2.792032 7.616442 7.275085 2.501145 2.881584 1.437672 1.438209 0.000000 4.241971 3.758074 2.775597 3.662054 6.114864 5.183637 2.463025 1.409582 1.413598 2.855366 2.496754 0.000000 2.371982 3.700254 5.009768 5.025467 5.266867 5.345931 4.250298 1.430204 2.793580 1.403022 2.455463 2.439626 0.000000 4.913007 5.716502 5.072021 6.120567 3.649646 2.931684 4.936413 1.466321 3.774748 3.835172 4.347647 2.474691 2.543648 0.000000 5.262606 6.640739 6.431327 7.355265 2.371194 2.450805 6.227007 2.536159 4.972908 4.468171 5.296772 3.771297 3.066008 1.367839 0.000000 1.483555 2.859149 6.665404 5.315363 8.515940 8.955449 5.449727 4.921378 4.466181 2.497184 3.069941 5.226921 3.672376 6.189705 6.590077 0.000000 6.726338 8.063823 7.393005 8.582965 1.407307 1.256821 7.379625 3.864383 6.238496 5.938229 6.706404 4.927508 4.537729 2.465026 1.475122 8.049351 0.000000 5.335437 4.627492 2.418479 3.969114 6.287312 4.959252 2.647087 2.189152 2.163082 3.948425 3.471688 1.093518 3.446812 2.708538 4.076304 6.295871 4.975222 0.000000 2.520583 4.554079 6.086356 6.088721 4.694740 5.240489 5.343842 2.202840 3.887013 2.129867 3.426206 3.440845 1.093870 2.803884 2.802213 3.865717 4.239047 4.371112 0.000000 5.859063 6.273644 4.820767 6.247840 3.989641 2.571578 4.968025 2.190456 4.057452 4.673564 4.924981 2.646554 3.499151 1.099608 2.103561 7.087526 2.617530 2.411518 3.885091 0.000000 4.732868 6.550771 7.009338 7.629767 2.479283 3.366091 6.619382 2.865188 5.251843 4.205786 5.277621 4.248890 2.851809 2.172691 1.093935 6.058205 2.191285 4.775020 2.216720 3.108470 0.000000 3.908238 1.035254 3.567689 1.582964 9.504258 8.974790 2.326245 4.659621 2.454127 3.265475 1.936334 3.862773 4.391358 6.096056 7.157380 3.853741 8.523305 4.542512 5.344267 6.493454 7.203001 0.000000 2.137251 3.076825 6.563310 5.296214 8.556386 8.919030 5.399467 4.952395 4.468448 2.763048 3.211578 5.201705 3.821551 6.191139 6.626752 1.105573 8.055437 6.222566 4.062383 7.041948 6.152547 3.958772 0.000000 2.140864 2.312549 6.430614 4.789309 9.306347 9.576090 5.162689 5.348517 4.410847 2.886669 2.989650 5.405024 4.233909 6.718132 7.267854 1.099433 8.742103 6.433247 4.613092 7.535355 6.828223 3.229877 1.806322 0.000000 2.049628 3.896027 7.736532 6.384761 8.790495 9.487520 6.524634 5.688842 5.495794 3.336932 4.102797 6.159964 4.334578 6.848024 7.062839 1.099867 8.488993 7.244823 4.273232 7.816729 6.387995 4.891574 1.807037 1.814001 0.000000 8.196059 9.859637 9.358594 10.528302 0.995210 2.398171 9.340903 5.752726 8.166311 7.609725 8.525155 6.883057 6.215824 4.410110 3.233523 9.505004 1.969492 6.940167 5.681243 4.559656 3.464640 10.390354 9.526820 10.290858 9.783254 0.000000 C10H9NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,17,11,7,5,6,2,3,4,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:26OOO1O1OO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;s3s4;;s7;s1;s2s9s10;s8s9;s8s10;s8;s14;s1;s5s6s15;s12;s13;s14;s15;s2;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6906685 0.2270787 0.1717040 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6245 LenP2D= 20680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.33D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.958542204028 -890.219333482568 0.739208721460 -890.764663298582 -0.545329816014 -888.747970098641 2.016693199941 -891.368821772850 -2.620851674209 -891.331886288584 0.036935484266 -891.365135855622 -0.033249567038 -891.393074589912 -0.027938734290 -891.400435289569 -0.007360699657 -891.401793741154 -0.001358451585 -891.401874943737 -0.000081202583 -891.401893200141 -0.000018256404 -891.401820286712 0.000072913429 -891.401817798129 0.000002488582 -891.401820496093 -0.000002697964 -891.401820590485 -0.000000094391 -891.401820656550 -0.000000066065 -891.401820666142 -0.000000009592 -891.401820667725 -0.000000001583 -891.401820667742 -0.000000000017 -891.401820667745 -0.000000000003 -891.401820668 21 8.875501507631e+02 -4.355070835759e+03 1.442228327790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 1.13D+03 2.27D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 5.95D+02 7.14D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 1.77D+00 1.72D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 2.00D-03 5.37D-03. 69 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 4.51D-07 6.76D-05. 17 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 4.06D-11 6.79D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 6.13D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.712 8.148 178.654 0.613 -3.017 59.256 601.632 14.923 456.231 7.649 -21.033 89.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1294.400S 2018-01-12T03:30:30.000+01:00 -18.82898 -18.82844 -18.82632 -18.81480 -18.81389 -18.76847 -14.23811 -10.04307 -10.02820 -10.00635 -10.00143 -9.95956 -9.95923 -9.95262 -9.94865 -9.94766 -9.93663 -1.13427 -1.02102 -1.01776 -0.98739 -0.97318 -0.93771 -0.83749 -0.78078 -0.75079 -0.71593 -0.67530 -0.65297 -0.63603 -0.59093 -0.57279 -0.53740 -0.52231 -0.50662 -0.49437 -0.48702 -0.48248 -0.46386 -0.45971 -0.43437 -0.43127 -0.41872 -0.40357 -0.40113 -0.39988 -0.39198 -0.37661 -0.36102 -0.35429 -0.35236 -0.33921 -0.32526 -0.29684 -0.29475 -0.28850 -0.27879 -0.27678 -0.26957 -0.24320 -0.23977 -0.22065 -0.16240 -0.12093 -0.06463 -0.04310 0.00712 0.01791 0.03207 0.03736 0.05420 0.07557 0.08189 0.09532 0.10549 0.11330 0.12967 0.13898 0.14746 0.15612 0.16238 0.16540 0.17346 0.18517 0.19521 0.20967 0.21352 0.22049 0.23379 0.23771 0.24048 0.25552 0.26050 0.26913 0.28140 0.28647 0.29022 0.29628 0.30314 0.30688 0.32444 0.32694 0.34362 0.35446 0.36041 0.37397 0.37784 0.38719 0.39444 0.40628 0.41313 0.43074 0.43533 0.45703 0.46145 0.48026 0.49543 0.50464 0.51566 0.51840 0.52672 0.53968 0.56777 0.58020 0.59378 0.60977 0.62483 0.64064 0.64210 0.66414 0.69559 0.70187 0.70584 0.72218 0.72609 0.74354 0.75531 0.76750 0.78893 0.80285 0.81583 0.83054 0.85040 0.88058 0.90136 0.91003 0.93170 0.96083 0.97389 1.00451 1.01116 1.01775 1.03127 1.04147 1.06288 1.07627 1.10936 1.11389 1.16806 1.21466 1.25293 1.28545 1.35016 1.36414 1.41550 1.52307 1.55522 1.67493 1.70236 1.74268 1.76744 22.20261 22.40267 22.48650 22.49952 22.53434 22.57585 22.61428 22.68297 22.70645 22.74771 31.32181 41.42078 41.44862 41.49762 41.52017 41.53201 41.54064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.282917 -0.389461 -0.171032 -0.269126 -0.429213 -0.248385 0.024559 0.633401 0.325917 0.277416 0.017318 -0.597075 -0.531018 -0.277532 -0.303529 -0.506636 0.156125 0.294804 0.265802 0.275343 0.251769 0.376055 0.219457 0.268256 0.238310 0.381392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N C C C C C C C C C C -0.282917 -0.013406 -0.171032 -0.269126 -0.047821 -0.248385 0.024559 0.633401 0.325917 0.277416 0.017318 -0.302271 -0.265216 -0.002189 -0.051760 0.219387 0.156125 0.00000 -9.39435504e-02 1.56836293e+00 3.49185711e-01 2.77711653e+02 8.14825510e+00 1.78653524e+02 6.13256683e-01 -3.01688605e+00 5.92558727e+01 -5.1545 -0.0007 -0.0004 0.0008 2.7749 6.6312 36.3672 37.1884 59.1199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3068 37.1849 59.1164 67.5073 79.2168 116.8311 143.7386 152.8140 184.4445 199.7401 214.5632 236.1145 252.7467 320.3040 361.3823 384.6339 395.9918 427.1343 457.8605 491.2865 513.0961 522.1465 572.4442 618.7662 624.5479 665.9549 683.6873 705.4246 717.7898 728.9334 794.0680 865.6308 877.4115 885.7931 910.3675 915.3316 922.3596 939.7757 1013.5951 1032.3374 1055.4174 1109.8703 1122.3245 1130.8088 1159.2589 1199.4798 1225.8177 1250.0752 1279.8029 1307.9475 1320.0328 1343.0808 1373.8072 1419.4676 1443.4417 1451.1564 1457.2040 1471.1685 1486.9031 1583.8361 1606.5979 1630.7772 1653.8289 2799.6996 2994.6728 3108.0102 3108.9693 3145.9665 3164.3685 3171.4211 3174.8179 3525.3094 2.0810 7.6007 9.3879 7.4175 3.9437 5.4163 2.1095 3.4251 5.1801 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