Gaussian 09 GINC-KIMIK2107 CBGUSER 000000691 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,4,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20OOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s1s7;s2s3s11;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4798.inp" -scrdir="/scratch/" chk=000000691.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 19 12 20 12 5 6 7 8 13 9 14 11 15 10 16 10 17 18 12 1.3794 0.971 1.3538 0.981 1.2205 1.3948 1.3948 1.4547 1.3949 1.0874 1.3948 1.0875 1.3532 1.0878 1.3948 1.0862 1.3949 1.0861 1.0861 1.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 6 4 4 8 4 4 9 4 4 11 5 5 10 6 6 10 8 8 9 1 1 7 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 6 7 7 8 13 13 9 14 14 11 15 15 10 16 16 10 17 17 9 18 18 7 12 12 3 11 11 109.5827 111.9864 120.0032 119.9959 120.0009 119.9975 120.878 119.1245 120.0033 120.8797 119.117 125.6712 113.9942 120.3338 120.0007 120.0096 119.9898 119.9955 120.0161 119.9884 119.9998 120.001 119.9992 121.9814 119.292 118.7177 124.1557 109.9703 125.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 4 4 15 15 5 5 16 16 6 6 17 17 1 1 7 7 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 7 12 3 11 8 13 8 13 9 14 9 14 11 15 11 15 10 16 10 16 10 17 10 17 1 12 1 12 9 18 9 18 8 18 8 18 2 3 2 3 0.9329 179.8355 0.0368 179.9634 0.0082 179.9915 179.9822 -0.0346 0.0008 -179.9926 -179.9731 0.0334 -91.4744 88.1972 88.4996 -91.8289 -0.0186 179.9992 179.9979 0.0157 0.0005 179.9959 179.994 -0.0105 -0.7716 -179.6802 179.576 0.6674 0.0199 -179.9945 -179.9979 -0.0123 -0.0108 -179.9964 179.9937 0.0082 1.133 -178.942 -179.9285 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3634 LenP2D= 12885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.04D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00713 0.01364 0.01825 0.02014 0.02100 0.02149 0.02153 0.02157 0.02158 0.02159 0.02181 0.02191 0.02303 0.02499 0.03909 0.05105 0.13435 0.15860 0.15932 0.15998 0.15998 0.16019 0.16107 0.16628 0.19616 0.21917 0.21995 0.22141 0.23674 0.24738 0.25145 0.26936 0.29597 0.33691 0.35081 0.35151 0.35259 0.35266 0.35269 0.35504 0.39058 0.42117 0.43226 0.45755 0.46283 0.46610 0.48268 0.50069 0.51934 0.52133 0.53755 0.56797 0.81855 RFO step: Lambda=-3.08803388D-07. 1 2 3 0.00148891 0.00000184 0.00000000 0.00000160 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.64047 1.87806 2.63451 1.88205 2.37612 2.69596 2.70307 2.77621 2.66239 2.07194 2.66704 2.07366 2.59954 2.07073 2.67538 2.07029 2.67247 2.07054 2.06980 2.81852 1.92016 1.88763 2.05880 2.07548 2.14864 2.11372 2.07605 2.09333 2.10709 2.09896 2.07266 2.21780 2.05844 2.00619 2.09874 2.09038 2.09407 2.10244 2.08724 2.09337 2.08492 2.09910 2.09901 2.20239 1.99985 2.08059 2.13451 1.97223 2.17643 0.20313 -2.90953 0.00245 -3.13505 -0.03512 3.12050 3.13060 0.00304 0.02956 -3.00931 -3.13725 0.10707 -2.65172 0.44574 0.51532 -2.67041 0.01216 -3.13306 3.13958 -0.00564 -0.00112 -3.12506 3.03927 -0.08467 0.05795 -3.11379 -3.04065 0.07080 0.01717 3.13991 -3.12079 0.00196 -0.02262 3.13782 3.10126 -0.02149 0.00100 -3.13639 -3.11385 0.03196 0.00015 0.00002 0.00000 0.00000 -0.00003 -0.00008 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00020 -0.00002 -0.00003 -0.00002 -0.00007 -0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00011 -0.00009 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00005 0.00005 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00000 0.00004 0.00012 0.00007 0.00001 0.00004 0.00004 0.00005 -0.00001 0.00013 -0.00007 -0.00002 -0.00001 -0.00010 -0.00009 -0.00009 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00020 0.00002 0.00001 0.00002 -0.00009 0.00007 0.00002 -0.00005 0.00003 -0.00009 0.00004 0.00009 0.00035 -0.00006 -0.00029 -0.00003 0.00001 0.00002 0.00007 -0.00010 0.00004 0.00001 -0.00001 0.00000 0.00028 -0.00016 -0.00012 -0.00036 0.00037 0.00000 0.00210 0.00220 0.00021 0.00018 0.00012 0.00011 -0.00003 -0.00004 -0.00022 -0.00076 -0.00007 -0.00061 0.00068 0.00073 0.00052 0.00057 0.00009 -0.00006 0.00010 -0.00004 0.00011 -0.00004 0.00064 0.00049 -0.00013 -0.00023 -0.00018 -0.00028 -0.00020 -0.00012 -0.00006 0.00002 0.00011 0.00002 0.00026 0.00017 0.00138 0.00134 0.00146 0.00142 0.00029 0.00000 -0.00001 -0.00005 -0.00005 -0.00020 -0.00011 -0.00011 -0.00004 -0.00002 -0.00002 -0.00004 -0.00036 0.00002 -0.00001 -0.00003 -0.00012 -0.00001 -0.00002 0.00000 0.00031 -0.00007 0.00019 0.00011 -0.00028 -0.00015 0.00008 0.00007 -0.00004 0.00004 0.00004 0.00034 -0.00042 0.00009 0.00004 -0.00001 -0.00003 -0.00008 0.00000 0.00007 0.00005 -0.00002 -0.00003 0.00018 -0.00015 -0.00002 -0.00001 -0.00003 0.00003 0.00061 0.00003 -0.00014 0.00047 0.00022 0.00044 -0.00035 -0.00013 -0.00029 -0.00074 0.00031 -0.00014 -0.00082 -0.00040 -0.00143 -0.00101 -0.00001 0.00032 -0.00023 0.00011 0.00015 0.00034 0.00059 0.00078 -0.00053 0.00007 -0.00094 -0.00033 -0.00015 -0.00031 -0.00048 -0.00064 0.00008 0.00024 -0.00012 0.00005 0.00240 0.00303 0.00186 0.00249 0.00042 0.00007 0.00000 -0.00002 -0.00001 -0.00015 -0.00012 0.00002 -0.00011 -0.00004 -0.00003 -0.00014 -0.00046 -0.00006 -0.00004 -0.00005 -0.00016 -0.00002 -0.00005 -0.00020 0.00032 -0.00005 0.00021 0.00002 -0.00021 -0.00013 0.00003 0.00010 -0.00012 0.00008 0.00013 0.00069 -0.00048 -0.00020 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00011 0.00006 -0.00004 -0.00003 0.00046 -0.00031 -0.00014 -0.00037 0.00034 0.00003 0.00271 0.00223 0.00007 0.00065 0.00035 0.00055 -0.00037 -0.00017 -0.00051 -0.00150 0.00024 -0.00075 -0.00014 0.00033 -0.00091 -0.00043 0.00008 0.00027 -0.00012 0.00006 0.00026 0.00030 0.00123 0.00127 -0.00066 -0.00016 -0.00112 -0.00062 -0.00035 -0.00043 -0.00054 -0.00062 0.00019 0.00027 0.00014 0.00022 0.00378 0.00438 0.00332 0.00392 2.64089 1.87813 2.63451 1.88203 2.37611 2.69581 2.70295 2.77623 2.66228 2.07190 2.66701 2.07352 2.59909 2.07067 2.67534 2.07024 2.67231 2.07052 2.06975 2.81831 1.92048 1.88758 2.05901 2.07549 2.14843 2.11359 2.07608 2.09343 2.10697 2.09904 2.07279 2.21849 2.05797 2.00599 2.09875 2.09038 2.09405 2.10243 2.08714 2.09348 2.08498 2.09906 2.09898 2.20285 1.99954 2.08045 2.13414 1.97257 2.17646 0.20585 -2.90730 0.00252 -3.13439 -0.03477 3.12105 3.13023 0.00287 0.02905 -3.01081 -3.13701 0.10632 -2.65186 0.44607 0.51441 -2.67084 0.01224 -3.13279 3.13946 -0.00557 -0.00086 -3.12476 3.04050 -0.08340 0.05728 -3.11395 -3.04177 0.07019 0.01681 3.13948 -3.12133 0.00134 -0.02243 3.13809 3.10140 -0.02127 0.00477 -3.13201 -3.11053 0.03588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000039 0.006279 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.856833e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 19 12 20 12 5 6 7 8 13 9 14 11 15 10 16 10 17 18 12 1.3973 0.9938 1.3941 0.9959 1.2574 1.4266 1.4304 1.4691 1.4089 1.0964 1.4113 1.0973 1.3756 1.0958 1.4158 1.0955 1.4142 1.0957 1.0953 1.4915 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 5 5 6 4 4 8 4 4 9 4 4 11 5 5 10 6 6 10 8 8 9 1 1 7 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 6 7 7 8 13 13 9 14 14 11 15 15 10 16 16 10 17 17 9 18 18 7 12 12 3 11 11 110.0168 108.1535 117.9608 118.9161 123.1077 121.1072 118.9488 119.9392 120.7276 120.2614 118.7549 127.0704 117.9401 114.9461 120.2488 119.7697 119.9812 120.4611 119.5901 119.9411 119.4571 120.2695 120.2645 126.1878 114.583 119.209 122.2984 113.0006 124.7005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 19 19 20 20 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 4 4 15 15 5 5 16 16 6 6 17 17 1 1 7 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 7 12 3 11 8 13 8 13 9 14 9 14 11 15 11 15 10 16 10 16 10 17 10 17 1 12 1 12 9 18 9 18 8 18 8 18 2 3 2 11.6387 -166.7037 0.1404 -179.6249 -2.0121 178.7917 179.3703 0.1741 1.6937 -172.4208 -179.7509 6.1346 -151.9322 25.5392 29.5255 -153.0031 0.6967 -179.5112 179.8849 -0.323 -0.0641 -179.0528 174.1376 -4.8511 3.3201 -178.4069 -174.2163 4.0567 0.9837 179.9038 -178.808 0.1121 -1.2959 179.7838 177.6892 -1.231 0.057 -179.7017 -178.4103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,8,9,5,6,7,4,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20OOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s1s7;s2s3s11;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.622528 0.000000 3.614770 2.275539 0.000000 2.932075 4.824129 4.309842 0.000000 3.622991 5.603539 5.152694 1.394803 0.000000 3.571046 5.577799 5.148317 1.394785 2.415893 0.000000 2.389769 3.576412 2.856498 1.454662 2.467840 2.467886 0.000000 4.670339 6.882528 6.515972 2.415919 1.394894 2.789659 3.746948 0.000000 4.630041 6.861492 6.512479 2.415919 2.789740 1.394833 3.746962 2.415991 0.000000 5.095746 7.430237 7.098515 2.789666 2.415968 2.415953 4.244328 1.394816 1.394933 0.000000 1.379406 2.325589 2.411595 2.498544 3.374271 3.353836 1.353154 4.640647 4.625740 5.151793 0.000000 2.471651 1.353842 1.220538 3.829095 4.676112 4.660071 2.442127 6.010510 5.997975 6.571195 1.484225 0.000000 3.767483 5.447042 4.974736 2.164393 1.087370 3.407140 2.699919 2.145822 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13226 0.85947 0.94915 0.88393 1.10341 1.11281 1.25950 0.25884 0.34379 0.46934 1.13230 0.85940 0.95488 0.87032 1.02059 1.20791 1.24547 0.20316 0.41054 0.47864 1.13247 0.85921 0.97458 0.83993 1.28091 1.07550 1.04504 0.41546 0.25864 0.33832 1.17429 0.81391 0.75453 0.39955 0.91822 0.82142 0.89854 -0.11452 0.13229 -0.07977 1.17437 0.81400 0.75384 0.53047 0.92231 0.81100 0.89666 0.06866 0.22746 0.17648 1.17437 0.81400 0.75365 0.53070 0.92293 0.80715 0.90014 0.07087 0.20679 0.19630 1.17425 0.81401 0.74384 0.51547 0.90775 0.92242 0.82463 0.02338 0.21317 0.26213 1.17439 0.81412 0.75727 0.50562 0.92134 0.80077 0.90169 0.02164 0.18183 0.13991 1.17439 0.81412 0.75728 0.50533 0.92103 0.80551 0.89730 0.01881 0.21243 0.11252 1.17438 0.81414 0.75634 0.52052 0.94115 0.80059 0.88266 0.14925 0.17185 0.03002 1.17440 0.81405 0.77312 0.30845 0.93247 0.79665 0.82682 0.05627 0.03809 0.16728 1.17451 0.81397 0.80720 0.16856 0.89853 0.82498 0.77111 0.14544 0.09858 0.14933 0.51809 0.22470 0.51803 0.22404 0.50877 0.20618 0.51977 0.24258 0.51981 0.24241 0.51985 0.24218 0.48886 0.14182 0.47889 0.13858 -2.3577 -0.6504 -0.3608 2.4722 -57.6388 -74.3890 -66.8807 -0.4014 -0.1992 -5.8427 8.6640 -8.0862 -0.5779 -0.4014 -0.1992 -5.8427 40.3281 1.7195 1.4963 -14.6561 -22.5898 -12.2138 -9.8775 0.5677 -0.3811 -2.5399 -2053.5728 -317.6796 -296.5601 -63.9264 -32.9164 2.3286 5.5179 3.4098 -10.8878 -572.8508 -493.0004 -97.0679 -58.7192 -1.9403 0.7799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,8,9,5,6,7,4,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20OOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s1s7;s2s3s11;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.617551 0.000000 3.617510 2.323344 0.000000 3.087227 4.953577 4.349162 0.000000 4.412753 6.113126 5.153603 1.426639 0.000000 3.089118 5.408279 5.300958 1.430401 2.448458 0.000000 2.472748 3.674204 2.883666 1.469105 2.494073 2.549501 0.000000 5.391902 7.365468 6.544889 2.469228 1.408878 2.826101 3.797177 0.000000 4.379465 6.795063 6.662243 2.470008 2.821065 1.411338 3.833804 2.444088 0.000000 5.382893 7.664910 7.202320 2.859169 2.449264 2.452662 4.327574 1.415752 1.414210 0.000000 1.397278 2.406886 2.437388 2.546960 3.756604 3.136206 1.375618 4.973495 4.525339 5.290700 0.000000 2.431236 1.394124 1.257391 3.879948 4.930569 4.592698 2.473733 6.251300 5.990340 6.705729 1.491495 0.000000 4.888820 6.185689 4.891721 2.179832 1.096422 3.441941 2.687600 2.174618 3.917474 3.442004 3.992877 4.910931 0.000000 2.579488 4.930995 5.186791 2.198228 3.448002 1.097336 2.802544 3.919333 2.164736 3.435089 2.936571 4.327353 4.357021 0.000000 3.402767 3.954544 2.477142 2.206258 2.730662 3.475422 1.095785 4.125187 4.650609 4.918598 2.089161 2.585337 2.498188 3.811894 0.000000 6.399101 8.259873 7.266631 3.457602 2.172072 3.921617 4.665460 1.095548 3.438308 2.180532 5.898946 7.093995 2.500043 5.014317 4.816223 0.000000 4.837871 7.341834 7.453419 3.458646 3.916444 2.172458 4.718482 3.438207 1.095683 2.178824 5.220052 6.682852 5.012788 2.481607 5.601719 4.345728 0.000000 6.383290 8.728154 8.296479 3.954455 3.442106 3.445021 5.422779 2.183414 2.181969 1.095291 6.368412 7.794479 4.346958 4.336167 5.994152 2.515319 2.513179 0.000000 0.993829 3.592703 4.376981 2.675554 3.951526 2.413957 2.564098 4.742110 3.568621 4.590802 1.972497 3.276665 4.588055 2.014480 3.621459 5.767253 3.996964 5.543184 0.000000 3.610587 0.995936 2.379135 5.774008 6.860710 6.323287 4.409965 8.165031 7.721860 8.547869 3.257355 1.949527 6.819186 5.866376 4.491043 9.015899 8.294683 9.623364 4.583060 0.000000 2.6243446 0.4433300 0.3877859 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3626 LenP2D= 12788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.437881872482 -572.519441077820 -0.081559205338 -572.590782180316 -0.071341102496 -572.073144697839 0.517637482477 -572.636530622762 -0.563385924923 -572.680516621851 -0.043985999089 -572.686986823630 -0.006470201779 -572.687285333876 -0.000298510245 -572.687288379080 -0.000003045204 -572.687300750704 -0.000012371625 -572.687291421107 0.000009329597 -572.687291453580 -0.000000032473 -572.687291495261 -0.000000041681 -572.687291525131 -0.000000029869 -572.687291534739 -0.000000009608 -572.687291534997 -0.000000000259 -572.687291535002 -0.000000000005 -572.687291535016 -0.000000000014 -572.687291535 18 5.707636550674e+02 -2.615753554200e+03 8.339315685160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.27589215e-01 -2.55885104e-01 -1.41953227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.026373593 -0.009978683 -0.005795331 0.013200958 -0.024939201 -0.013157807 0.013501722 0.042754354 0.022572682 0.006400400 -0.005742401 -0.002986540 -0.003301715 0.006429277 -0.013931266 -0.002827014 -0.008960256 0.012726336 0.007641461 0.020872719 0.009844425 -0.006272918 0.003991017 -0.008752310 -0.006426529 -0.005272286 0.007893492 -0.013442440 -0.002553970 -0.001102012 -0.010165846 0.009175365 0.006896501 -0.023191017 -0.029771093 -0.016192324 0.004990385 0.002588057 -0.002524066 0.004998597 -0.000644083 0.003479958 0.010233224 0.003344583 0.001516089 -0.003100868 0.002167408 -0.005226210 -0.003074038 -0.003338583 0.004710816 -0.006512169 -0.001213500 -0.000613757 -0.019779862 -0.003126219 -0.001632778 0.010754075 0.004217495 0.002274101 0.042754354 0.012059594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.703689132914 -572.703775693577 -0.000086560663 -572.703773419659 0.000002273918 -572.703776488688 -0.000003069030 -572.703776529109 -0.000000040421 -572.703776585110 -0.000000056000 -572.703776587975 -0.000000002865 -572.703776588290 -0.000000000315 -572.703776588323 -0.000000000033 -572.703776588316 0.000000000007 -572.703776588 10 5.699944916095e+02 -2.593989486447e+03 8.234816364767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 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 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 -18.812286 -18.805394 -18.766923 -10.043073 -9.988751 -9.940213 -9.926164 -9.924776 -9.924148 -9.923550 -9.923197 -9.922579 -1.021516 -0.984387 -0.937103 -0.796871 -0.737194 -0.692966 -0.691738 -0.625732 -0.566989 -0.558521 -0.533775 -0.497392 -0.468091 -0.453219 -0.423334 -0.412737 -0.409524 -0.399324 -0.391308 -0.380948 -0.348472 -0.342044 -0.335507 -0.326311 -0.320155 -0.312425 -0.276818 -0.264096 -0.245141 -0.237007 -0.204382 -0.102871 -0.058560 -0.038639 0.031763 0.034936 0.046607 0.080681 0.092107 0.109409 0.121343 0.125997 0.139940 0.146464 0.149696 0.163860 0.186149 0.201958 0.217239 0.222019 0.241705 0.250836 0.268432 0.272563 0.278344 0.299977 0.312190 0.320661 0.333613 0.342832 0.351124 0.359141 0.360593 0.375561 0.385591 0.387393 0.401655 0.413986 0.424916 0.428586 0.435108 0.437845 0.465856 0.483631 0.502252 0.515586 0.543926 0.562585 0.592761 0.595665 0.611286 0.619896 0.639098 0.646003 0.663346 0.689399 0.734270 0.750748 0.763187 0.776929 0.796623 0.820436 0.873789 0.887755 0.901829 0.925761 0.949117 0.979690 1.000191 1.011968 1.020898 1.087855 1.108031 1.133338 1.169518 1.244114 1.300051 1.347676 1.470349 1.578593 1.641926 1.741651 22.243158 22.409958 22.498877 22.532608 22.561748 22.619949 22.659607 22.716091 22.756190 41.458697 41.490194 41.537134 29.115905 29.116585 29.117360 15.957003 15.956377 15.955501 15.954867 15.955793 15.953509 15.955764 15.956113 15.955012 2.485645 2.606764 2.843164 1.503876 1.696187 1.613880 1.710174 1.697909 1.482274 1.616103 1.902632 1.435009 1.403214 1.379727 1.488181 1.954719 1.705379 1.601724 1.221600 1.406647 1.232346 2.142110 1.821152 1.787381 1.539866 1.743338 2.325221 1.404631 1.191680 2.425335 1.679588 1.809629 1.376721 1.716515 1.754278 2.043334 1.645505 1.505610 1.341571 1.576893 1.314579 1.209701 1.824598 1.685842 1.660652 2.082481 1.204269 1.614310 1.196142 1.430520 1.393785 1.269698 1.442727 1.257521 1.974534 1.571697 1.283824 1.542947 1.969749 1.699544 1.773426 1.870172 1.585744 1.470710 1.643520 2.045272 1.983162 1.910077 1.921131 2.076702 1.971316 2.025890 1.858492 2.425222 1.828561 1.981651 2.803211 2.240003 2.323038 2.621472 2.795837 2.210375 2.350897 2.414104 2.214559 2.897234 2.795887 2.503938 2.714136 2.342554 2.606217 2.595001 2.928902 2.919118 2.905502 2.916456 2.899545 2.919541 2.891237 3.056063 2.983471 2.977901 2.624864 2.585935 2.678781 2.704669 2.697926 2.816586 2.908424 4.882309 5.035953 5.197466 57.411590 57.407324 57.402305 57.406001 57.397309 57.395072 57.396381 57.394956 57.378882 105.854080 105.847062 105.841773 5.699944916095D+02 PT1551.900S 2017-04-13T03:28:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.372504 -0.383198 -0.220049 0.281548 -0.375259 -0.376888 -0.401053 -0.218585 -0.218709 -0.240891 0.112378 0.147783 0.257205 0.257933 0.285051 0.237652 0.237775 0.237969 0.369317 0.382525 0.00000 -9.94021 -9.92616 -9.92478 -9.92415 -9.92355 -9.92320 -9.92258 -1.02152 -0.98439 -0.93710 -0.79687 -0.73719 -0.69297 -0.69174 -0.62573 -0.56699 -0.55852 -0.53378 -0.49739 -0.46809 -0.45322 -0.42333 -0.41274 -0.40952 -0.39932 -0.39131 -0.38095 -0.34847 -0.34204 -0.33551 -0.32631 -0.32016 -0.31242 -0.27682 -0.26410 -0.24514 -0.23701 -0.20438 -0.10287 -0.05856 -0.03864 0.03176 0.03494 0.04661 0.08068 0.09211 0.10941 0.12134 0.12600 0.13994 0.14646 0.14970 0.16386 0.18615 0.20196 0.21724 0.22202 0.24171 0.25084 0.26843 0.27256 0.27834 0.29998 0.31219 0.32066 0.33361 0.34283 0.35112 0.35914 0.36059 0.37556 0.38559 0.38739 0.40165 0.41399 0.42492 0.42859 0.43511 0.43785 0.46586 0.48363 0.50225 0.51559 0.54393 0.56259 0.59276 0.59567 0.61129 0.61990 0.63910 0.64600 0.66335 0.68940 0.73427 0.75075 0.76319 0.77693 0.79662 0.82044 0.87379 0.88775 0.90183 0.92576 0.94912 0.97969 1.00019 1.01197 1.02090 1.08785 1.10803 1.13334 1.16952 1.24411 1.30005 1.34768 1.47035 1.57859 1.64193 1.74165 22.24316 22.40996 22.49888 22.53261 22.56175 22.61995 22.65961 22.71609 22.75619 41.45870 41.49019 41.53713 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 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 -18.81229 -18.80539 -18.76692 -10.04307 -9.98875 -9.94021 -9.92616 -9.92478 -9.92415 -9.92355 -9.92320 -9.92258 -1.02152 -0.98439 -0.93710 -0.79687 -0.73719 -0.69297 -0.69174 -0.62573 -0.56699 -0.55852 -0.53378 -0.49739 -0.46809 -0.45322 -0.42333 -0.41274 -0.40952 -0.39932 -0.39131 -0.38095 -0.34847 -0.34204 -0.33551 -0.32631 -0.32016 -0.31242 -0.27682 -0.26410 -0.24514 -0.23701 -0.20438 -0.10287 -0.05856 -0.03864 0.03176 0.03494 0.04661 0.08068 0.09211 0.10941 0.12134 0.12600 0.13994 0.14646 0.14970 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-0.31055 -1.24429 -0.48874 -0.39248 0.25249 -0.53683 0.60849 -0.62403 0.62443 -0.47429 0.29847 0.05924 -0.24501 0.45866 0.23863 -0.24021 0.05793 0.08420 -0.23136 -0.00088 0.39427 -0.02220 0.02919 0.05619 0.00381 -0.05031 0.02445 0.00900 0.03120 -0.01066 -0.00781 -0.01029 -0.00346 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13232 0.85941 0.95197 0.89931 1.12901 1.03594 1.28594 0.30993 0.28303 0.50068 1.13239 0.85932 0.95848 0.89063 0.99904 1.17988 1.25984 0.21051 0.39561 0.50693 1.13254 0.85916 0.97638 0.85904 1.28096 1.05981 1.03142 0.43294 0.24002 0.37821 1.17439 0.81398 0.75726 0.41017 0.90740 0.85386 0.83395 -0.12865 -0.05656 -0.00446 1.17440 0.81405 0.75414 0.55744 0.91945 0.86247 0.82352 0.07042 0.20585 0.19874 1.17438 0.81406 0.74848 0.57051 0.92369 0.84830 0.84207 0.11284 0.19509 0.19206 1.17431 0.81403 0.74658 0.54968 0.90213 0.93887 0.78955 0.01097 0.17171 0.27004 1.17442 0.81414 0.75661 0.52771 0.92307 0.85556 0.82434 0.04252 0.12653 0.17799 1.17442 0.81413 0.75649 0.52698 0.91498 0.85668 0.83068 0.00000 0.18059 0.17668 1.17443 0.81417 0.75691 0.53120 0.93887 0.84344 0.81717 0.14729 0.09271 0.12087 1.17443 0.81401 0.76975 0.35232 0.92756 0.77373 0.83417 0.05849 -0.00673 0.20619 1.17461 0.81394 0.80535 0.22482 0.88236 0.82770 0.73874 0.13802 0.07707 0.17864 0.51496 0.24291 0.51547 0.22430 0.50553 0.22868 0.51536 0.25171 0.51543 0.25156 0.51511 0.24921 0.47765 0.15615 0.47367 0.14369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.387545 -0.392626 -0.250479 0.438655 -0.380480 -0.421493 -0.367877 -0.222898 -0.231627 -0.237063 0.096076 0.138742 0.242136 0.260233 0.265794 0.232927 0.233009 0.235675 0.366199 0.382640 0.00000 -1.14103299e+00 -2.72945887e-01 -1.36724799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9002 -0.6938 -0.3475 3.0022 -58.6946 -72.3635 -69.4970 -0.7493 0.7866 -3.3883 8.1571 -5.5118 -2.6453 -0.7493 0.7866 -3.3883 24.5548 0.7138 1.4809 -28.3284 -12.7465 -0.2082 1.8820 2.0199 -3.2304 15.8111 -2174.4746 -439.9274 -192.9807 -33.3583 -0.4162 32.3852 69.9463 -44.6636 73.7004 -627.6729 -504.6053 -95.2387 3.5140 -16.2782 9.5696 0 -572.7037766 6.224E-9 7.237E-5 6.0645966,-4.0979128,-1.9666838,-0.5571184,0.584854,-2.5191334 C01 [X(C9H8O3)] -1.141033 -0.2729459 -0.1367248 @ 0.000022330 -0.000108773 0.000088163 0.000031094 0.000034534 -0.000016404 0.000014900 -0.000029342 0.000060830 -0.000140123 0.000125053 0.000017803 0.000021471 -0.000030334 0.000001290 0.000046484 0.000027591 0.000033522 0.000182433 -0.000230532 0.000007373 0.000025250 -0.000005142 0.000030747 -0.000036846 0.000022369 -0.000055991 0.000053232 -0.000028102 0.000004127 -0.000127289 0.000321268 -0.000080495 -0.000070613 -0.000036553 -0.000083387 -0.000004466 -0.000006733 0.000012006 -0.000013811 -0.000023194 -0.000057031 -0.000033276 0.000002395 0.000045147 0.000009213 -0.000014157 0.000005173 0.000012637 0.000003197 -0.000000216 0.000014168 0.000009666 0.000010323 -0.000004090 -0.000031102 -0.000027677 -0.000002698 -0.000002109 0.000004697 156.09449999999998 AuxInfo=1/0/N:10,8,9,5,6,7,4,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20OOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s1s7;s2s3s11;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000000691 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,4,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20OOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s1s7;s2s3s11;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15330.inp" -scrdir="/scratch/" chk=000000691-Freq.chk nprocshared=8 mem=21GB #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 000000691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000323 0.000075 0.022928 0.005214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.8096175471 136 320 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,8,9,5,6,7,4,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20OOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s1s7;s2s3s11;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.617551 0.000000 3.617509 2.323343 0.000000 3.087228 4.953578 4.349162 0.000000 4.412752 6.113126 5.153603 1.426638 0.000000 3.089118 5.408279 5.300957 1.430401 2.448458 0.000000 2.472747 3.674204 2.883665 1.469105 2.494073 2.549501 0.000000 5.391902 7.365468 6.544888 2.469228 1.408877 2.826101 3.797177 0.000000 4.379465 6.795063 6.662242 2.470008 2.821065 1.411338 3.833803 2.444088 0.000000 5.382893 7.664911 7.202320 2.859169 2.449264 2.452662 4.327574 1.415753 1.414210 0.000000 1.397278 2.406886 2.437387 2.546960 3.756604 3.136206 1.375617 4.973495 4.525339 5.290701 0.000000 2.431235 1.394123 1.257390 3.879949 4.930569 4.592698 2.473733 6.251300 5.990340 6.705730 1.491495 0.000000 4.888819 6.185688 4.891720 2.179831 1.096422 3.441940 2.687600 2.174617 3.917473 3.442004 3.992876 4.910931 0.000000 2.579488 4.930995 5.186790 2.198229 3.448002 1.097336 2.802544 3.919334 2.164736 3.435090 2.936570 4.327353 4.357020 0.000000 3.402766 3.954544 2.477141 2.206258 2.730662 3.475422 1.095785 4.125186 4.650609 4.918599 2.089160 2.585338 2.498188 3.811894 0.000000 6.399101 8.259873 7.266631 3.457601 2.172072 3.921617 4.665460 1.095547 3.438308 2.180532 5.898945 7.093995 2.500043 5.014317 4.816223 0.000000 4.837871 7.341834 7.453418 3.458646 3.916443 2.172458 4.718482 3.438208 1.095683 2.178824 5.220052 6.682852 5.012787 2.481607 5.601719 4.345728 0.000000 6.383290 8.728154 8.296478 3.954454 3.442106 3.445021 5.422779 2.183414 2.181969 1.095290 6.368412 7.794479 4.346958 4.336167 5.994152 2.515319 2.513178 0.000000 0.993829 3.592704 4.376981 2.675554 3.951526 2.413957 2.564098 4.742110 3.568621 4.590802 1.972497 3.276665 4.588054 2.014479 3.621459 5.767252 3.996963 5.543183 0.000000 3.610587 0.995936 2.379135 5.774009 6.860710 6.323287 4.409965 8.165031 7.721860 8.547869 3.257355 1.949526 6.819186 5.866375 4.491043 9.015899 8.294683 9.623364 4.583060 0.000000 C9H8O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,8,9,5,6,7,4,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20OOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s1s7;s2s3s11;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.6243453 0.4433300 0.3877859 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= 3916 NPrTT= 20376 LenC2= 3626 LenP2D= 12788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.461893953796 -572.535433546646 -0.073539592850 -572.585711829457 -0.050278282811 -572.117014163045 0.468697666412 -572.663994942332 -0.546980779287 -572.691892902152 -0.027897959820 -572.703142489574 -0.011249587422 -572.703675437596 -0.000532948022 -572.703729644194 -0.000054206598 -572.703739580525 -0.000009936331 -572.703773543262 -0.000033962737 -572.703773534618 0.000000008644 -572.703773620788 -0.000000086170 -572.703773642551 -0.000000021763 -572.703773653267 -0.000000010716 -572.703773653445 -0.000000000178 -572.703773653466 -0.000000000021 -572.703773653465 0.000000000001 -572.703773653 18 5.699945092165e+02 -2.593989650719e+03 8.234817503023e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 2818572288 MDV= 2775097497 LenX= 2775097497 LenY= 2775078560 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 6.81D+02 2.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.40D+02 3.42D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 9.69D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 8.10D-04 4.27D-03. 45 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 9.93D-08 2.65D-05. 8 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 9.91D-12 3.10D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 1.70D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.177 -3.175 106.434 1.880 -3.578 48.847 396.555 -25.165 243.440 2.323 -4.781 76.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.600S 2017-04-13T03:29:21.000+02:00 -18.81228 -18.80539 -18.76692 -10.04307 -9.98875 -9.94022 -9.92616 -9.92477 -9.92415 -9.92355 -9.92320 -9.92258 -1.02151 -0.98438 -0.93710 -0.79687 -0.73719 -0.69297 -0.69174 -0.62573 -0.56699 -0.55852 -0.53377 -0.49739 -0.46809 -0.45322 -0.42333 -0.41274 -0.40952 -0.39932 -0.39131 -0.38095 -0.34847 -0.34204 -0.33550 -0.32631 -0.32016 -0.31242 -0.27682 -0.26410 -0.24514 -0.23701 -0.20438 -0.10287 -0.05856 -0.03864 0.03177 0.03494 0.04661 0.08068 0.09210 0.10941 0.12135 0.12600 0.13994 0.14646 0.14970 0.16386 0.18617 0.20195 0.21726 0.22204 0.24170 0.25084 0.26844 0.27256 0.27836 0.29994 0.31219 0.32069 0.33359 0.34284 0.35113 0.35915 0.36058 0.37554 0.38559 0.38738 0.40167 0.41397 0.42490 0.42860 0.43511 0.43785 0.46585 0.48364 0.50224 0.51559 0.54393 0.56258 0.59275 0.59565 0.61125 0.61990 0.63910 0.64602 0.66332 0.68940 0.73427 0.75074 0.76320 0.77694 0.79662 0.82040 0.87379 0.88776 0.90182 0.92576 0.94913 0.97963 1.00017 1.01198 1.02088 1.08785 1.10803 1.13335 1.16953 1.24413 1.30005 1.34767 1.47033 1.57859 1.64193 1.74167 22.24316 22.40996 22.49888 22.53261 22.56175 22.61995 22.65961 22.71609 22.75619 41.45870 41.49020 41.53714 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 O O O C C C C C C C C C H H H H H H H H -0.387546 -0.392627 -0.250469 0.438602 -0.380420 -0.421536 -0.367725 -0.222937 -0.231644 -0.237064 0.096010 0.138746 0.242116 0.260247 0.265789 0.232948 0.233016 0.235674 0.366180 0.382642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.021365 -0.009985 -0.250469 0.438602 -0.138304 -0.161289 -0.101937 0.010011 0.001372 -0.001391 0.096010 0.138746 0.00000 -1.13662328e+00 -2.38699745e-01 -2.15702932e-01 2.00176692e+02 -3.17485520e+00 1.06434352e+02 1.87982056e+00 -3.57751386e+00 4.88466268e+01 -8.9448 -3.5836 -0.0010 -0.0009 -0.0009 9.7683 48.6729 65.3116 80.3860 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 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