Gaussian 09 GINC-KIMIK2034 CBGUSER 000174201 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1253999999999 0 1 AuxInfo=1/0/N:15,14,13,12,9,7,6,10,8,11,17,16,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s8s10;s6;s7;s12;s13s14;s2s4s8;s3s5s10;s9;s12;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30078.inp" -scrdir="/scratch/" chk=000174201.chk nprocshared=4 mem=7500MB #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 000174201 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 11 23 16 24 17 25 16 17 7 8 12 9 13 11 16 10 18 11 17 14 19 15 20 15 21 22 1.3655 0.97 1.358 0.981 1.3605 0.981 1.2305 1.2341 1.4153 1.4044 1.4043 1.4045 1.4044 1.3953 1.4629 1.3952 1.0887 1.3918 1.4566 1.3951 1.0875 1.3952 1.088 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 17 7 7 8 6 6 9 6 6 11 7 7 10 9 9 11 1 1 8 6 6 14 7 7 15 12 12 15 13 13 14 2 2 4 3 3 5 1 2 3 6 6 6 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 17 17 17 23 24 25 8 12 12 9 13 13 11 16 16 10 18 18 11 17 17 8 10 10 14 19 19 15 20 20 15 21 21 14 22 22 4 8 8 5 10 10 111.3165 111.8872 111.8547 119.2642 119.2724 121.4635 119.2833 119.2728 121.4438 120.6875 121.4498 117.8627 120.6829 118.7406 120.571 120.038 118.9997 120.9622 120.2655 119.6904 120.044 120.6875 121.7291 117.5834 120.6868 120.5571 118.7561 120.0446 119.9718 119.9836 120.0359 119.9527 120.0114 122.7593 112.1427 125.098 122.2758 112.3884 125.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 23 23 24 24 25 25 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 16 16 6 6 11 11 7 7 18 18 9 9 17 17 9 9 11 11 6 6 19 19 7 7 20 20 12 12 21 21 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 17 17 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 8 10 4 8 5 10 9 13 9 13 11 16 11 16 14 19 14 19 10 18 10 18 15 20 15 20 1 10 1 10 2 4 2 4 11 17 11 17 1 8 1 8 3 5 3 5 15 21 15 21 14 22 14 22 13 22 13 22 0.0566 -179.8907 0.0038 -179.9338 0.0079 -179.9394 -0.0081 -179.9904 179.9854 0.0031 -0.0112 -179.9248 179.9954 0.0818 0.0081 -179.9768 -179.9986 0.0166 0.0113 179.1617 179.9933 -0.8564 -0.0171 179.9853 -179.9991 0.0033 -179.9196 0.0275 -0.0029 179.9441 89.9417 -89.9942 -89.9743 90.0899 0.0048 179.9166 -179.1299 0.7819 179.9232 -0.0242 0.0131 -179.9343 29.9474 -149.9981 -150.1416 29.9129 -0.0053 179.993 179.9802 -0.0215 0.0201 -179.9926 -179.9823 0.005 -0.0087 -179.996 179.993 0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6388 LenP2D= 21847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.15D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00733 0.01012 0.01337 0.01795 0.01919 0.01966 0.01996 0.02049 0.02071 0.02090 0.02093 0.02099 0.02156 0.02167 0.02168 0.02180 0.02228 0.02250 0.02486 0.04029 0.05740 0.08949 0.15182 0.15947 0.15994 0.16000 0.16010 0.16055 0.16380 0.17364 0.21984 0.22502 0.22591 0.23346 0.24220 0.24591 0.24921 0.25152 0.25481 0.26104 0.30515 0.31316 0.33786 0.35043 0.35133 0.35246 0.35269 0.35379 0.37634 0.38594 0.40502 0.41463 0.42287 0.43763 0.44511 0.45523 0.45787 0.46461 0.46911 0.47903 0.49510 0.51204 0.51224 0.52734 0.53871 0.55776 0.89232 0.90577 1.24032 RFO step: Lambda=-1.19557131D-06. 1 2 3 0.00132185 0.00000247 0.00000000 0.00000212 0.00000061 0.00000061 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.56811 1.96425 2.62356 1.88295 2.68297 1.87894 2.43443 2.35970 2.73810 2.75621 2.70918 2.69591 2.70684 2.73147 2.76528 2.63754 2.06705 2.73555 2.81673 2.64875 2.05754 2.63624 2.07147 2.69443 2.07088 2.06844 1.89044 1.87886 1.87827 2.05903 2.04369 2.18045 2.09470 2.10574 2.08275 2.09658 2.18065 2.00594 2.14465 2.07818 2.06035 2.06970 2.08806 2.12539 2.13304 2.04848 2.10163 2.11289 2.08305 2.08724 2.10831 2.06774 2.10713 2.12006 2.07810 2.08502 2.07567 2.10816 2.09935 2.04597 2.07520 2.16201 2.10197 1.92985 2.25132 0.00948 -3.14111 0.00032 3.13988 0.00666 -3.12554 0.00663 -3.13697 -3.13912 0.00046 -0.00497 3.13158 3.14114 -0.00549 -0.00015 3.14111 3.13696 -0.00497 0.00157 3.13993 -3.13804 0.00031 -0.00030 3.14126 3.13930 -0.00233 3.12768 -0.00465 -0.00936 3.14150 0.01017 -3.13360 -3.13623 0.00318 -0.01126 3.12133 3.13354 -0.01706 -3.12008 0.01267 0.03072 -3.11971 0.12683 -3.00434 -3.02407 0.12795 -0.00033 3.14143 -3.14159 0.00017 -0.00018 3.14158 3.14145 0.00003 0.00050 -3.14127 -3.14126 0.00016 -0.00019 0.00007 -0.00003 0.00000 0.00015 0.00000 -0.00004 -0.00001 -0.00005 -0.00007 0.00000 -0.00002 0.00000 0.00019 0.00014 0.00005 -0.00003 -0.00008 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00023 0.00010 0.00004 0.00009 0.00003 -0.00013 0.00000 -0.00002 0.00002 -0.00010 -0.00025 0.00036 -0.00003 0.00000 0.00003 0.00001 0.00011 -0.00013 0.00012 -0.00015 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00018 -0.00018 0.00036 -0.00011 0.00020 -0.00009 -0.00008 -0.00012 -0.00005 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00001 0.00002 -0.00006 -0.00003 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00005 -0.00001 -0.00007 0.00005 -0.00004 0.00008 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00045 0.00000 -0.00002 0.00003 0.00002 -0.00012 -0.00011 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00012 0.00021 0.00013 -0.00007 -0.00020 0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00021 0.00014 0.00031 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00008 -0.00017 0.00026 -0.00006 -0.00001 0.00007 -0.00006 0.00036 -0.00031 -0.00005 -0.00012 0.00018 0.00003 0.00008 -0.00011 0.00004 0.00005 -0.00009 -0.00003 -0.00002 0.00005 0.00000 -0.00006 0.00006 0.00001 -0.00024 0.00023 -0.00020 0.00041 -0.00020 -0.00078 -0.00076 0.00008 -0.00003 -0.00001 -0.00061 0.00017 -0.00006 0.00014 -0.00010 0.00027 0.00212 0.00031 0.00216 0.00011 0.00029 0.00007 0.00025 -0.00049 -0.00035 -0.00026 -0.00011 -0.00006 0.00020 -0.00030 -0.00004 -0.00042 -0.00043 -0.00209 -0.00210 0.00109 0.00097 0.00286 0.00273 0.00033 0.00038 0.00019 0.00023 0.00012 0.00013 0.00007 0.00008 0.00086 0.00019 0.00091 0.00024 0.00003 -0.00010 -0.00015 -0.00027 0.00020 0.00008 -0.00006 -0.00019 -0.00019 -0.00007 -0.00006 0.00006 0.00006 0.00069 0.00002 0.00003 -0.00002 -0.00007 -0.00003 0.00011 -0.00013 -0.00004 0.00001 -0.00007 0.00000 0.00018 -0.00010 -0.00006 0.00001 0.00013 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00052 0.00044 0.00005 0.00007 0.00008 -0.00014 -0.00001 0.00000 0.00000 0.00000 0.00012 -0.00013 0.00003 -0.00007 0.00004 0.00005 -0.00014 0.00009 0.00001 0.00013 -0.00015 -0.00006 0.00009 -0.00003 -0.00007 0.00007 0.00001 -0.00002 0.00015 -0.00012 0.00008 0.00009 -0.00017 -0.00031 -0.00002 0.00033 -0.00002 0.00012 -0.00010 -0.00274 -0.00409 -0.00093 0.00131 -0.00001 -0.00002 -0.00046 -0.00056 0.00119 0.00109 -0.00067 -0.00237 -0.00246 -0.00416 -0.00111 -0.00086 0.00067 0.00091 0.00108 0.00038 0.00118 0.00048 -0.00020 -0.00024 -0.00029 -0.00034 -0.00014 0.00124 0.00140 0.00278 -0.00051 0.00189 -0.00213 0.00027 -0.00051 0.00008 0.00018 0.00077 0.00066 -0.00066 0.00006 -0.00126 0.00092 0.00091 0.00153 0.00152 0.00024 0.00051 -0.00001 0.00027 -0.00071 -0.00009 -0.00066 -0.00005 0.00070 0.00009 0.00042 -0.00019 -0.00003 0.00024 0.00002 0.00001 0.00001 -0.00005 -0.00015 0.00000 -0.00012 -0.00006 0.00001 -0.00004 -0.00001 0.00006 0.00012 0.00007 -0.00006 -0.00007 -0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00005 -0.00004 -0.00003 -0.00073 0.00058 0.00036 0.00008 0.00007 -0.00015 0.00000 -0.00002 0.00002 -0.00008 -0.00005 0.00013 -0.00003 -0.00008 0.00011 0.00000 0.00023 -0.00022 -0.00004 0.00000 0.00003 -0.00003 0.00017 -0.00015 -0.00003 0.00011 -0.00008 -0.00005 0.00013 -0.00007 0.00007 0.00003 -0.00010 -0.00030 -0.00027 0.00056 -0.00022 0.00053 -0.00030 -0.00352 -0.00485 -0.00085 0.00128 -0.00002 -0.00063 -0.00028 -0.00062 0.00133 0.00099 -0.00040 -0.00025 -0.00215 -0.00200 -0.00099 -0.00057 0.00074 0.00116 0.00059 0.00004 0.00092 0.00037 -0.00026 -0.00004 -0.00059 -0.00037 -0.00056 0.00081 -0.00069 0.00068 0.00058 0.00286 0.00072 0.00300 -0.00018 0.00046 0.00037 0.00101 0.00078 -0.00052 0.00013 -0.00118 0.00178 0.00110 0.00244 0.00176 0.00027 0.00042 -0.00015 0.00000 -0.00050 -0.00002 -0.00072 -0.00024 0.00051 0.00002 0.00035 -0.00013 2.56808 1.96448 2.62358 1.88296 2.68298 1.87890 2.43428 2.35970 2.73799 2.75615 2.70919 2.69587 2.70682 2.73153 2.76540 2.63761 2.06700 2.73548 2.81672 2.64875 2.05750 2.63624 2.07144 2.69438 2.07084 2.06841 1.88971 1.87944 1.87862 2.05911 2.04376 2.18031 2.09470 2.10571 2.08277 2.09650 2.18060 2.00607 2.14462 2.07810 2.06046 2.06970 2.08829 2.12517 2.13300 2.04848 2.10166 2.11287 2.08323 2.08709 2.10827 2.06786 2.10705 2.12001 2.07823 2.08494 2.07575 2.10819 2.09925 2.04568 2.07493 2.16258 2.10175 1.93038 2.25102 0.00596 3.13722 -0.00053 3.14115 0.00664 -3.12616 0.00635 -3.13759 -3.13780 0.00145 -0.00537 3.13133 3.13900 -0.00749 -0.00114 3.14053 3.13770 -0.00381 0.00216 3.13996 -3.13712 0.00068 -0.00056 3.14121 3.13871 -0.00270 3.12712 -0.00383 -0.01005 -3.14100 0.01075 -3.13074 -3.13550 0.00618 -0.01144 3.12179 3.13391 -0.01605 -3.11930 0.01215 0.03085 -3.12089 0.12860 -3.00324 -3.02163 0.12971 -0.00006 -3.14133 3.14144 0.00017 -0.00068 3.14157 3.14073 -0.00021 0.00100 -3.14124 -3.14091 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000081 0.006357 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558767e-06 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 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 11 23 16 24 17 25 16 17 7 8 12 9 13 11 16 10 18 11 17 14 19 15 20 15 21 22 1.359 1.0394 1.3883 0.9964 1.4198 0.9943 1.2882 1.2487 1.4489 1.4585 1.4336 1.4266 1.4324 1.4454 1.4633 1.3957 1.0938 1.4476 1.4906 1.4017 1.0888 1.395 1.0962 1.4258 1.0959 1.0946 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 16 17 7 7 8 6 6 9 6 6 11 7 7 10 9 9 11 1 1 8 6 6 14 7 7 15 12 12 15 13 13 14 2 2 4 3 3 5 1 2 3 6 6 6 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 17 17 17 23 24 25 8 12 12 9 13 13 11 16 16 10 18 18 11 17 17 8 10 10 14 19 19 15 20 20 15 21 21 14 22 22 4 8 8 5 10 10 108.3145 107.6509 107.6168 117.9736 117.0951 124.9308 120.0173 120.6498 119.3327 120.1253 124.9421 114.932 122.8795 119.071 118.0492 118.5851 119.6371 121.7756 122.2143 117.369 120.4146 121.0598 119.3502 119.59 120.7972 118.473 120.7298 121.4707 119.0666 119.4627 118.9274 120.7885 120.2841 117.2257 118.9 123.8742 120.4338 110.5724 128.9912 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 23 23 24 24 25 25 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 16 16 6 6 11 11 7 7 18 18 9 9 17 17 9 9 11 11 6 6 19 19 7 7 20 20 12 12 21 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 17 17 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 10 10 10 10 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 8 10 4 8 5 10 9 13 9 13 11 16 11 16 14 19 14 19 10 18 10 18 15 20 15 20 1 10 1 10 2 4 2 4 11 17 11 17 1 8 1 8 3 5 3 5 15 21 15 21 14 22 14 22 13 22 13 0.5433 180.0274 0.0184 179.9016 0.3815 -179.08 0.38 -179.7351 -179.8586 0.0264 -0.2847 179.4266 179.9743 -0.3144 -0.0086 179.9723 179.7344 -0.2847 0.0901 179.9045 -179.7965 0.018 -0.0173 179.9807 179.8685 -0.1335 179.2026 -0.2661 -0.5364 -180.0052 0.5828 -179.5423 -179.6926 0.1823 -0.645 178.839 179.5388 -0.9772 -178.7677 0.7262 1.7599 -178.7462 7.2666 -172.1361 -173.2664 7.331 -0.0188 -180.0092 180.0003 0.0099 -0.0102 179.9995 179.9918 0.0016 0.0284 -179.9812 -179.9812 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1253999999999 AuxInfo=1/0/N:15,14,13,12,9,7,6,10,8,11,17,16,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s8s10;s6;s7;s12;s13s14;s2s4s8;s3s5s10;s9;s12;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307480 0.000000 4.068417 6.697327 0.000000 3.341358 2.273058 6.620599 0.000000 2.729736 5.661434 2.273095 5.958669 0.000000 3.679676 3.216456 4.935991 3.298082 5.087727 0.000000 4.174065 4.457980 4.107264 4.578854 4.782340 1.415269 0.000000 2.394161 2.341387 4.712322 2.392554 4.321011 1.404434 2.432838 0.000000 3.658579 4.925293 2.727699 5.060092 3.568553 2.433091 1.404452 2.788767 0.000000 2.384151 4.401657 2.341433 4.519619 2.392479 2.808882 2.432904 2.414214 1.395235 0.000000 1.365487 3.162776 3.584878 3.241267 2.947235 2.433011 2.808591 1.395313 2.414074 1.391762 0.000000 4.844288 3.442691 6.299200 3.482654 6.473755 1.404309 2.432831 2.450180 3.712167 4.213118 3.724115 0.000000 5.578382 5.534117 4.991358 5.657510 5.997600 2.432894 1.404375 3.712060 2.450018 3.723928 4.212896 2.788618 0.000000 6.089569 4.759375 6.895811 4.818977 7.404994 2.432725 2.808538 3.723945 4.212920 5.060819 4.865678 1.395109 2.414009 0.000000 6.395507 5.658813 6.339053 5.757132 7.202172 2.808634 2.432833 4.212995 3.723919 4.865682 5.060814 2.414058 1.395176 1.391777 0.000000 2.769583 1.358038 5.992028 1.230483 5.254224 2.501318 3.786916 1.462935 4.251006 3.734400 2.448479 2.901143 4.934150 4.296245 5.138919 0.000000 2.818198 5.514653 1.360498 5.634734 1.234065 4.265361 3.755138 3.755060 2.457435 1.456620 2.478849 5.669493 4.907189 6.478785 6.160493 4.926430 0.000000 4.543404 5.981243 2.441915 6.133177 3.833514 3.414250 2.151357 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AuxInfo=1/0/N:15,14,13,12,9,7,6,10,8,11,17,16,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s8s10;s6;s7;s12;s13s14;s2s4s8;s3s5s10;s9;s12;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.180707 0.000000 4.249041 7.349789 0.000000 2.475642 2.285499 6.492971 0.000000 2.751063 6.714072 2.317552 5.222740 0.000000 3.772959 2.969741 5.056411 3.772478 5.289708 0.000000 4.221671 4.412241 4.108337 4.920549 4.937134 1.448942 0.000000 2.455693 2.456100 4.896631 2.429469 4.490429 1.458525 2.491846 0.000000 3.663960 5.190448 2.686975 5.073283 3.680484 2.490549 1.426617 2.847270 0.000000 2.398154 4.960835 2.392640 4.248615 2.474509 2.910338 2.478947 2.510648 1.395724 0.000000 1.358987 3.729442 3.755304 2.801068 3.052837 2.516494 2.863782 1.445431 2.444786 1.447591 0.000000 5.016078 2.809165 6.419806 4.405543 6.718002 1.433634 2.459062 2.564597 3.773003 4.340946 3.861667 0.000000 5.652629 5.365039 4.902827 6.228533 6.144955 2.503455 1.432397 3.814569 2.467614 3.766941 4.295544 2.832480 0.000000 6.233743 4.135719 6.920224 5.804748 7.611952 2.468492 2.818156 3.833360 4.244593 5.150153 4.982208 1.401658 2.429685 0.000000 6.518271 5.267282 6.280409 6.605692 7.380410 2.885715 2.458474 4.342285 3.749734 4.935397 5.175150 2.466649 1.395037 1.425832 0.000000 2.792393 1.388329 6.177431 1.288245 5.360200 2.591032 3.873566 1.463325 4.305448 3.800674 2.452310 3.117625 5.089683 4.517536 5.357933 0.000000 2.858149 6.283063 1.419766 5.184089 1.248701 4.400356 3.830131 3.886460 2.495460 1.490551 2.567048 5.829681 4.959066 6.589706 6.237354 5.017844 0.000000 4.534879 6.268048 2.254526 6.137071 3.911353 3.476371 2.179031 3.941105 1.093837 2.140169 3.431602 4.636815 2.675867 4.860079 4.067663 5.398682 2.667746 0.000000 5.203830 2.053554 7.233483 4.053534 7.249226 2.184257 3.451874 2.813285 4.665058 5.009377 4.244652 1.088802 3.921059 2.158080 3.446773 2.812789 6.490014 5.604060 0.000000 6.216009 6.410250 4.633580 7.099839 6.237948 3.484295 2.179562 4.670706 2.668609 4.063473 4.892923 3.928456 1.096175 3.433972 2.170378 6.027989 5.002010 2.407926 5.017127 0.000000 7.162753 4.521810 8.014980 6.452777 8.675849 3.453560 3.914014 4.718728 5.340450 6.223343 5.963079 2.158250 3.420344 1.095862 2.184257 5.174190 7.673835 5.937587 2.471720 4.339867 0.000000 7.590403 6.260455 7.017283 7.688211 8.308246 3.980177 3.455592 5.436845 4.635412 5.902053 6.240531 3.453153 2.169661 2.192063 1.094570 6.431712 7.128472 4.766291 4.342113 2.515450 2.516834 0.000000 1.039435 3.550686 5.270333 1.534751 3.753169 3.917978 4.682276 2.467500 4.397132 3.269737 1.953210 4.957954 6.100884 6.283138 6.785783 2.216058 3.890345 5.359492 4.924064 6.795294 7.110782 7.878170 0.000000 4.578958 0.996413 8.106982 2.288237 7.248524 3.950797 5.385161 3.274798 6.087219 5.722392 4.391124 3.773589 6.361261 5.059090 6.239192 1.938867 6.955853 7.175193 2.921128 7.404106 5.340894 7.212463 3.772368 0.000000 4.770130 8.184771 0.994294 7.141679 2.356750 6.012665 5.099532 5.748380 3.675851 3.244631 4.505340 7.392054 5.877156 7.912888 7.260657 6.956008 1.964391 3.210171 8.180464 5.549750 9.007829 7.972917 5.809310 8.894585 0.000000 0.6123040 0.4185816 0.2487993 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6363 LenP2D= 21683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.12D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -836.830974411728 -836.719145562354 0.111828849375 -837.040468795790 -0.321323233436 -836.895691855875 0.144776939915 -837.150867518370 -0.255175662496 -837.179776436150 -0.028908917780 -837.180986026175 -0.001209590025 -837.181202648090 -0.000216621915 -837.181275104992 -0.000072456902 -837.181279410380 -0.000004305388 -837.181227853663 0.000051556717 -837.181227262172 0.000000591491 -837.181228084095 -0.000000821923 -837.181228121914 -0.000000037819 -837.181228135209 -0.000000013295 -837.181228137647 -0.000000002438 -837.181228137873 -0.000000000226 -837.181228137897 -0.000000000025 -837.181228137948 -0.000000000050 -837.181228138 19 8.346505675644e+02 -4.279096243265e+03 1.447506445902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 983040000 MDV= 831683245 LenX= 831683245 LenY= 831648208 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10833135e+00 3.92856416e-01 3.25373726e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.024840845 0.002539981 -0.000979383 -0.001356134 -0.000294379 0.029913930 0.005191737 0.030481406 -0.015626392 0.005880430 -0.022567079 -0.030213294 -0.024769209 -0.015539803 0.011349626 0.006220998 -0.010613551 -0.000628479 -0.005176847 0.009754987 0.000643926 -0.015144500 0.007357837 0.003482031 -0.006365460 -0.000219560 -0.000059264 -0.002652227 0.033014938 -0.002763839 0.021169796 -0.020553491 0.002597177 0.024855447 -0.000574702 0.000185584 0.016668866 0.015016218 0.000960565 0.005570017 -0.023185666 -0.000774208 -0.009186377 0.025092490 0.000797778 0.003481315 0.010873421 -0.001726606 0.001569683 -0.011887654 0.005351485 -0.004215795 0.001656644 -0.001511655 -0.001360108 -0.006315151 -0.000501311 -0.004462499 0.004229327 0.000129491 0.006012782 -0.001587606 -0.000116236 0.003565053 0.005035372 0.000121821 0.005027520 -0.018244613 -0.001825177 0.004931381 -0.013260679 -0.000969201 -0.010615025 -0.000208687 0.002161629 0.033014938 0.012288584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.223220919903 -837.223295986754 -0.000075066851 -837.223283567830 0.000012418924 -837.223297587050 -0.000014019221 -837.223376413877 -0.000078826826 -837.223375862611 0.000000551265 -837.223376700954 -0.000000838342 -837.223376723189 -0.000000022235 -837.223376769285 -0.000000046096 -837.223376770435 -0.000000001149 -837.223376770508 -0.000000000073 -837.223376770531 -0.000000000023 -837.223376770520 0.000000000011 -837.223376771 13 8.334334224068e+02 -4.239333676601e+03 1.428448669746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 983040000 MDV= 831683245 LenX= 831683245 LenY= 831648208 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= 17391 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834634 -18.806729 -18.793640 -18.789844 -18.764618 -10.062397 -10.040468 -10.008513 -9.950001 -9.949757 -9.946510 -9.940709 -9.937614 -9.926514 -9.926094 -9.922571 -9.915882 -1.044511 -1.013220 -0.993076 -0.949497 -0.932294 -0.819772 -0.770955 -0.742890 -0.702700 -0.683112 -0.631295 -0.616315 -0.586634 -0.565378 -0.548494 -0.507924 -0.497014 -0.487891 -0.456209 -0.448754 -0.430016 -0.426673 -0.422392 -0.412273 -0.403878 -0.401435 -0.393133 -0.370062 -0.369360 -0.365438 -0.349067 -0.343753 -0.337581 -0.319007 -0.308741 -0.297579 -0.291002 -0.275153 -0.272969 -0.258527 -0.233365 -0.225297 -0.213449 -0.120319 -0.084017 -0.061921 -0.032450 0.008962 0.023105 0.040791 0.053600 0.080223 0.101660 0.108439 0.117322 0.123271 0.124513 0.126335 0.144633 0.165998 0.169774 0.180401 0.192372 0.199643 0.208467 0.218891 0.229393 0.230702 0.231386 0.246705 0.261687 0.265175 0.269563 0.287586 0.299146 0.307635 0.312225 0.318535 0.324942 0.331602 0.335991 0.344000 0.361141 0.364265 0.373359 0.382424 0.393744 0.395401 0.400163 0.402043 0.405484 0.417567 0.424256 0.434848 0.441891 0.444778 0.458378 0.468676 0.485991 0.500809 0.510178 0.542157 0.564486 0.566273 0.567210 0.596958 0.602243 0.610745 0.619681 0.633759 0.638394 0.656906 0.673616 0.683862 0.705795 0.744356 0.758471 0.766945 0.773205 0.798325 0.802968 0.804118 0.813794 0.822061 0.853921 0.874790 0.921127 0.940001 0.963302 0.973514 0.997415 1.014163 1.024918 1.035544 1.040499 1.084027 1.122996 1.129145 1.142500 1.156004 1.173159 1.214343 1.227089 1.255161 1.380954 1.416912 1.468320 1.582214 1.591863 1.725202 1.730412 1.762136 22.209527 22.445856 22.471260 22.516089 22.560354 22.595136 22.609396 22.661988 22.689917 22.728784 22.749500 22.778101 41.447427 41.460076 41.525369 41.535509 41.548087 29.115742 29.116490 29.114862 29.116962 29.116723 15.956752 15.956865 15.955462 15.954405 15.953378 15.952709 15.952325 15.952518 15.953973 15.955440 15.955418 15.953573 2.469804 2.493349 2.541526 2.865985 2.863378 1.528067 1.581977 1.660319 1.682363 1.719052 1.754435 1.678646 1.765163 1.657641 1.682375 1.753960 1.582559 1.499234 1.875013 1.739441 1.717515 1.428543 1.729831 1.828339 1.729004 1.618424 1.551068 1.899045 1.475905 1.699930 1.339205 2.044260 2.080994 1.990931 1.618221 2.310266 1.387588 1.519029 2.199182 2.558367 1.437988 2.574821 1.550371 1.746256 2.129775 1.602896 1.693826 2.008494 1.628900 1.631861 1.947976 1.723283 1.577320 1.454497 1.820646 1.997720 1.839186 1.582443 2.551417 2.146092 1.566126 2.068640 1.685429 1.774311 1.433844 1.307886 1.436802 1.364963 1.250107 1.217350 1.353320 1.551111 1.272658 2.259031 2.381572 2.180133 1.361159 1.381763 1.640166 1.813040 1.451410 1.897250 1.926336 2.253947 1.721938 1.488300 2.649825 2.077807 2.490034 1.586234 2.134740 2.191901 2.299445 1.505098 1.773845 1.847800 1.620489 1.996874 2.716070 1.606603 2.662677 2.385650 2.382816 1.667768 2.627585 2.374330 2.521392 2.726896 2.510107 3.354913 2.637265 2.676165 2.662742 2.440726 2.768482 2.574308 2.606639 2.675280 2.344409 2.554303 2.342629 2.688703 2.532348 2.576150 2.840975 2.664279 2.933142 2.712745 2.894867 2.815332 2.992876 2.912571 2.991999 3.030908 2.898121 2.792367 3.010106 3.049275 2.947550 2.959574 2.749956 3.076068 3.068853 2.775225 2.903229 2.909517 2.917665 4.953555 4.858499 5.217550 5.193903 5.096381 57.414367 57.407333 57.404482 57.400522 57.399573 57.411253 57.405616 57.401092 57.401132 57.394905 57.391268 57.378353 105.852162 105.853566 105.843585 105.842210 105.842321 8.334334224068D+02 PT2958.600S 2017-09-23T01:05:59.000+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 21 22 23 24 25 O O O O O C C C C C C C C C C C C H H H H H H H H -0.353223 -0.360371 -0.421923 -0.181015 -0.210358 0.250037 0.497556 0.134328 -0.583892 0.208072 -0.041927 -0.363948 -0.454439 -0.255069 -0.248707 -0.114321 0.081749 0.281324 0.246272 0.252859 0.238286 0.239332 0.383919 0.388648 0.386810 0.00000 -10.06240 -10.04047 -10.00851 -9.95000 -9.94976 -9.94651 -9.94071 -9.93761 -9.92651 -9.92609 -9.92257 -9.91588 -1.04451 -1.01322 -0.99308 -0.94950 -0.93229 -0.81977 -0.77096 -0.74289 -0.70270 -0.68311 -0.63130 -0.61632 -0.58663 -0.56538 -0.54849 -0.50792 -0.49701 -0.48789 -0.45621 -0.44875 -0.43002 -0.42667 -0.42239 -0.41227 -0.40388 -0.40144 -0.39313 -0.37006 -0.36936 -0.36544 -0.34907 -0.34375 -0.33758 -0.31901 -0.30874 -0.29758 -0.29100 -0.27515 -0.27297 -0.25853 -0.23337 -0.22530 -0.21345 -0.12032 -0.08402 -0.06192 -0.03245 0.00896 0.02310 0.04079 0.05360 0.08022 0.10166 0.10844 0.11732 0.12327 0.12451 0.12634 0.14463 0.16600 0.16977 0.18040 0.19237 0.19964 0.20847 0.21889 0.22939 0.23070 0.23139 0.24671 0.26169 0.26518 0.26956 0.28759 0.29915 0.30763 0.31223 0.31854 0.32494 0.33160 0.33599 0.34400 0.36114 0.36427 0.37336 0.38242 0.39374 0.39540 0.40016 0.40204 0.40548 0.41757 0.42426 0.43485 0.44189 0.44478 0.45838 0.46868 0.48599 0.50081 0.51018 0.54216 0.56449 0.56627 0.56721 0.59696 0.60224 0.61074 0.61968 0.63376 0.63839 0.65691 0.67362 0.68386 0.70579 0.74436 0.75847 0.76695 0.77321 0.79833 0.80297 0.80412 0.81379 0.82206 0.85392 0.87479 0.92113 0.94000 0.96330 0.97351 0.99742 1.01416 1.02492 1.03554 1.04050 1.08403 1.12300 1.12915 1.14250 1.15600 1.17316 1.21434 1.22709 1.25516 1.38095 1.41691 1.46832 1.58221 1.59186 1.72520 1.73041 1.76214 22.20953 22.44586 22.47126 22.51609 22.56035 22.59514 22.60940 22.66199 22.68992 22.72878 22.74950 22.77810 41.44743 41.46008 41.52537 41.53551 41.54809 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13231 0.85937 0.95225 0.89746 1.18540 1.04952 1.21988 0.36124 0.20257 0.47877 1.13234 0.85938 0.95233 0.89316 1.10060 1.08003 1.27258 0.33170 0.30674 0.51310 1.13236 0.85940 0.95107 0.89604 1.09613 1.07671 1.27033 0.32946 0.32589 0.52437 1.13247 0.85926 0.96036 0.88968 1.15511 1.15198 1.08739 0.34308 0.34689 0.42926 1.13256 0.85910 0.98063 0.85526 1.14469 1.21233 1.00979 0.27601 0.36282 0.36671 1.17437 0.81375 0.75230 0.49916 0.92608 0.90399 0.76020 -0.10608 -0.20432 0.19718 1.17430 0.81379 0.75075 0.44714 0.92002 0.91575 0.78915 -0.13609 -0.35725 0.21411 1.17419 0.81396 0.73502 0.47181 0.89622 0.87355 0.87920 -0.06180 -0.06214 0.29168 1.17442 0.81377 0.75799 0.62127 0.93200 0.96879 0.69559 0.14263 0.24893 0.20678 1.17426 0.81392 0.74693 0.46155 0.89217 0.91196 0.83176 -0.07031 -0.18204 0.24998 1.17449 0.81372 0.77267 0.40815 0.88214 0.87289 0.75443 0.13477 0.05610 0.17670 1.17436 0.81397 0.75237 0.56861 0.90166 0.96998 0.75108 0.03376 0.16180 0.23591 1.17439 0.81397 0.75445 0.56803 0.93131 0.93141 0.74710 0.12569 0.15723 0.24216 1.17443 0.81408 0.75712 0.54214 0.94595 0.91619 0.73359 0.15221 -0.04087 0.23999 1.17439 0.81414 0.75332 0.53804 0.92872 0.92687 0.75673 0.04080 0.07636 0.24187 1.17460 0.81381 0.79892 0.24957 0.77945 0.92132 0.74338 0.04385 0.12760 0.16893 1.17462 0.81385 0.80170 0.24955 0.92102 0.78486 0.73598 0.14441 0.09934 0.17375 0.50954 0.19355 0.51069 0.17707 0.51567 0.23117 0.51542 0.25243 0.51525 0.24750 0.43838 0.16439 0.46640 0.13651 0.47207 0.14186 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 O O O O O C C C C C C C C C C C C H H H H H H H H -0.338762 -0.441959 -0.461765 -0.355474 -0.199917 0.283376 0.468330 -0.011689 -0.562175 0.169822 -0.046053 -0.363512 -0.445735 -0.234815 -0.251246 0.178570 0.100915 0.296905 0.312236 0.253162 0.232151 0.237253 0.397228 0.397087 0.386065 0.00000 1.70385644e+00 7.79693602e-01 3.76816697e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3308 1.9818 0.0958 4.7636 -95.0098 -83.2086 -99.6091 -13.0648 1.5758 -0.7814 -2.4007 9.4006 -6.9999 -13.0648 1.5758 -0.7814 64.2695 3.6169 -7.2013 30.0031 47.9567 -3.5307 -8.0306 -6.0093 0.5963 1.0693 -2842.6814 -1854.1432 -113.7270 -209.6619 -35.9685 -138.7451 13.8157 -87.7215 27.1817 -642.9293 -540.0288 -376.9528 -6.1289 -13.2542 -10.5202 0 -837.2233768 5.325E-9 8.553E-5 -1.7848378,6.9891043,-5.2042665,-9.7133407,1.1715361,-0.5809393 C01 [X(C12H8O5)] 1.7038564 0.7796936 0.0376817 @ -0.000149808 0.000275165 0.000047849 -0.000090144 -0.000030783 -0.000062861 -0.000154749 0.000104661 -0.000019061 0.000199023 -0.000119223 -0.000074154 0.000004491 0.000014466 0.000000103 -0.000084437 0.000066178 -0.000191306 0.000009460 -0.000030545 -0.000009047 0.000175109 -0.000002096 -0.000121541 0.000042214 0.000047985 -0.000016776 -0.000009559 -0.000128392 -0.000011790 -0.000172593 -0.000019637 0.000139002 -0.000051423 -0.000059865 0.000134183 -0.000029778 0.000002200 -0.000005857 0.000035226 0.000008000 0.000025069 0.000009396 -0.000022024 -0.000016289 -0.000115054 0.000026249 0.000260921 0.000127145 -0.000113581 0.000019111 0.000023630 -0.000024297 0.000022434 0.000021855 -0.000003203 -0.000019059 0.000017572 -0.000003635 0.000020252 -0.000009508 0.000010232 -0.000003705 0.000000517 -0.000010772 -0.000002664 0.000140524 -0.000005953 -0.000094416 0.000053051 -0.000001856 -0.000008553 0.000007838 0.000020725 -0.000011846 224.1253999999999 AuxInfo=1/0/N:15,14,13,12,9,7,6,10,8,11,17,16,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s8s10;s6;s7;s12;s13s14;s2s4s8;s3s5s10;s9;s12;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000174201 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:15,14,13,12,9,7,6,10,8,11,17,16,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s8s10;s6;s7;s12;s13s14;s2s4s8;s3s5s10;s9;s12;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30887.inp" -scrdir="/scratch/" chk=000174201-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 000174201 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000283 0.000093 0.074087 0.011393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.497370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.2282275446 186 440 186 60 60 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 25 25 25 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 0 224.1253999999999 AuxInfo=1/0/N:15,14,13,12,9,7,6,10,8,11,17,16,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s8s10;s6;s7;s12;s13s14;s2s4s8;s3s5s10;s9;s12;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.180707 0.000000 4.249041 7.349789 0.000000 2.475642 2.285499 6.492971 0.000000 2.751063 6.714072 2.317552 5.222740 0.000000 3.772958 2.969741 5.056411 3.772477 5.289707 0.000000 4.221671 4.412242 4.108337 4.920549 4.937134 1.448942 0.000000 2.455692 2.456101 4.896630 2.429468 4.490429 1.458525 2.491846 0.000000 3.663960 5.190449 2.686974 5.073283 3.680484 2.490549 1.426617 2.847270 0.000000 2.398154 4.960835 2.392640 4.248615 2.474509 2.910337 2.478948 2.510648 1.395724 0.000000 1.358987 3.729442 3.755304 2.801067 3.052837 2.516494 2.863783 1.445430 2.444786 1.447591 0.000000 5.016078 2.809166 6.419806 4.405543 6.718001 1.433635 2.459062 2.564597 3.773003 4.340946 3.861667 0.000000 5.652628 5.365040 4.902826 6.228533 6.144954 2.503456 1.432396 3.814569 2.467614 3.766941 4.295544 2.832480 0.000000 6.233743 4.135719 6.920223 5.804748 7.611951 2.468492 2.818155 3.833360 4.244593 5.150152 4.982208 1.401658 2.429686 0.000000 6.518271 5.267282 6.280409 6.605691 7.380409 2.885715 2.458474 4.342286 3.749734 4.935397 5.175150 2.466648 1.395037 1.425832 0.000000 2.792393 1.388330 6.177431 1.288245 5.360199 2.591032 3.873566 1.463325 4.305448 3.800673 2.452310 3.117625 5.089683 4.517536 5.357933 0.000000 2.858148 6.283063 1.419767 5.184088 1.248700 4.400356 3.830131 3.886460 2.495460 1.490551 2.567048 5.829681 4.959065 6.589705 6.237354 5.017844 0.000000 4.534879 6.268048 2.254526 6.137071 3.911354 3.476371 2.179031 3.941105 1.093837 2.140169 3.431603 4.636815 2.675866 4.860079 4.067663 5.398682 2.667747 0.000000 5.203830 2.053554 7.233483 4.053534 7.249226 2.184258 3.451875 2.813285 4.665058 5.009377 4.244652 1.088802 3.921059 2.158079 3.446773 2.812790 6.490014 5.604060 0.000000 6.216008 6.410251 4.633579 7.099838 6.237948 3.484296 2.179562 4.670706 2.668609 4.063473 4.892923 3.928456 1.096175 3.433972 2.170379 6.027988 5.002009 2.407926 5.017127 0.000000 7.162754 4.521811 8.014980 6.452778 8.675849 3.453561 3.914014 4.718729 5.340450 6.223344 5.963080 2.158250 3.420345 1.095863 2.184257 5.174191 7.673835 5.937587 2.471721 4.339868 0.000000 7.590402 6.260455 7.017282 7.688211 8.308246 3.980178 3.455592 5.436846 4.635412 5.902053 6.240531 3.453154 2.169662 2.192063 1.094571 6.431713 7.128473 4.766291 4.342114 2.515450 2.516834 0.000000 1.039435 3.550686 5.270332 1.534751 3.753169 3.917977 4.682275 2.467499 4.397132 3.269736 1.953209 4.957954 6.100883 6.283137 6.785782 2.216058 3.890345 5.359492 4.924064 6.795293 7.110782 7.878170 0.000000 4.578957 0.996413 8.106982 2.288236 7.248524 3.950797 5.385162 3.274798 6.087219 5.722392 4.391123 3.773590 6.361262 5.059090 6.239192 1.938867 6.955853 7.175193 2.921128 7.404106 5.340895 7.212464 3.772368 0.000000 4.770130 8.184771 0.994294 7.141679 2.356750 6.012665 5.099532 5.748380 3.675851 3.244631 4.505340 7.392054 5.877156 7.912888 7.260658 6.956008 1.964392 3.210171 8.180465 5.549750 9.007830 7.972917 5.809310 8.894585 0.000000 C12H8O5 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 0 224.1253999999999 AuxInfo=1/0/N:15,14,13,12,9,7,6,10,8,11,17,16,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:25OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s9;s1s8s10;s6;s7;s12;s13s14;s2s4s8;s3s5s10;s9;s12;s13;s14;s15;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6123040 0.4185817 0.2487993 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= 7021 NPrTT= 36966 LenC2= 6363 LenP2D= 21683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.12D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -836.893461102512 -836.986516935794 -0.093055833282 -837.044419323659 -0.057902387864 -836.420917745484 0.623501578175 -837.176212196971 -0.755294451487 -837.206262385085 -0.030050188114 -837.222569448050 -0.016307062965 -837.223228714501 -0.000659266450 -837.223347160374 -0.000118445873 -837.223354012022 -0.000006851648 -837.223356442560 -0.000002430538 -837.223358672926 -0.000002230366 -837.223358859579 -0.000000186654 -837.223358790132 0.000000069447 -837.223358930964 -0.000000140832 -837.223358938323 -0.000000007359 -837.223358938588 -0.000000000265 -837.223358938688 -0.000000000100 -837.223358938689 -0.000000000001 -837.223358938679 0.000000000010 -837.223358939 20 8.334336426694e+02 -4.239334260080e+03 1.428449030927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509251. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 7.81D+02 1.82D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 2.16D+02 3.25D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.33D+00 1.09D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 9.34D-04 3.82D-03. 68 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 2.15D-07 3.56D-05. 18 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 2.98D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 7.50D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.155 16.620 194.447 0.181 0.581 56.823 512.788 72.958 445.891 1.551 3.500 84.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396S 2017-09-23T01:11:59.000+02:00 -18.83463 -18.80672 -18.79364 -18.78984 -18.76461 -10.06240 -10.04046 -10.00851 -9.95000 -9.94975 -9.94650 -9.94070 -9.93761 -9.92651 -9.92609 -9.92257 -9.91588 -1.04451 -1.01322 -0.99308 -0.94949 -0.93229 -0.81977 -0.77096 -0.74289 -0.70270 -0.68311 -0.63129 -0.61631 -0.58663 -0.56538 -0.54849 -0.50792 -0.49701 -0.48789 -0.45621 -0.44875 -0.43001 -0.42667 -0.42239 -0.41227 -0.40387 -0.40143 -0.39313 -0.37006 -0.36936 -0.36543 -0.34907 -0.34375 -0.33758 -0.31901 -0.30874 -0.29758 -0.29100 -0.27515 -0.27296 -0.25852 -0.23336 -0.22529 -0.21345 -0.12031 -0.08401 -0.06192 -0.03244 0.00897 0.02311 0.04080 0.05360 0.08023 0.10167 0.10845 0.11732 0.12328 0.12452 0.12634 0.14464 0.16601 0.16979 0.18043 0.19238 0.19967 0.20847 0.21892 0.22941 0.23071 0.23143 0.24674 0.26169 0.26517 0.26961 0.28760 0.29915 0.30765 0.31224 0.31858 0.32497 0.33162 0.33603 0.34401 0.36113 0.36427 0.37337 0.38243 0.39375 0.39542 0.40018 0.40203 0.40554 0.41756 0.42426 0.43486 0.44189 0.44479 0.45836 0.46866 0.48600 0.50081 0.51018 0.54216 0.56450 0.56628 0.56719 0.59697 0.60225 0.61076 0.61968 0.63376 0.63839 0.65691 0.67360 0.68387 0.70579 0.74436 0.75847 0.76695 0.77321 0.79831 0.80294 0.80413 0.81378 0.82206 0.85393 0.87480 0.92115 0.93999 0.96332 0.97354 0.99745 1.01417 1.02494 1.03554 1.04054 1.08404 1.12301 1.12918 1.14248 1.15600 1.17316 1.21433 1.22713 1.25517 1.38096 1.41692 1.46833 1.58221 1.59189 1.72522 1.73041 1.76213 22.20953 22.44586 22.47126 22.51610 22.56036 22.59514 22.60940 22.66200 22.68992 22.72879 22.74951 22.77811 41.44743 41.46008 41.52537 41.53551 41.54810 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 O O O O O C C C C C C C C C C C C H H H H H H H H -0.338777 -0.441946 -0.461773 -0.355445 -0.199946 0.283503 0.468409 -0.011541 -0.562101 0.169796 -0.046207 -0.363599 -0.445703 -0.234826 -0.251270 0.178522 0.100901 0.296862 0.312198 0.253149 0.232153 0.237265 0.397237 0.397080 0.386062 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 C C C C C C C C C C C C 0.058460 -0.044866 -0.075712 -0.355445 -0.199946 0.283503 0.468409 -0.011541 -0.265239 0.169796 -0.046207 -0.051401 -0.192554 -0.002673 -0.014005 0.178522 0.100901 0.00000 -1.62501893e+00 -9.32898962e-01 -3.72819434e-02 2.29154994e+02 1.66202276e+01 1.94446734e+02 1.80507162e-01 5.80518506e-01 5.68232335e+01 -8.0914 -1.7896 -0.0009 -0.0009 -0.0007 4.4761 14.8367 53.2265 75.1764 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 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 14.6938 53.2039 75.1714 114.2137 141.7825 166.6037 234.9600 261.0353 310.5770 318.8682 342.8604 356.8101 407.1739 419.5075 422.7406 458.3815 489.0524 548.0375 561.9617 575.6520 605.5587 607.4610 634.6095 655.4939 665.9325 712.3823 725.7210 762.4426 779.0635 818.1790 829.6533 861.2534 893.1426 949.0616 962.1978 963.1198 986.8760 991.6387 1007.3058 1041.6692 1081.2162 1109.2288 1167.6863 1182.8754 1227.1999 1250.6923 1259.6030 1300.4770 1313.1737 1342.1581 1389.5016 1403.4164 1424.8885 1439.0971 1448.9407 1500.1144 1564.0359 1593.9437 1611.4449 1627.6759 1663.2265 2721.1411 3128.8562 3139.5931 3165.3897 3167.7947 3214.6726 3503.1362 3535.5786 12.5402 7.6296 4.5587 7.2164 7.5792 7.9503 6.6152 4.9267 5.3561 9.1551 6.0195 10.1299 6.3329 5.4590 4.7123 10.0873 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