Gaussian 09 GINC-KIMIK2070 CBGUSER 000069668 EM64L-G09RevD.01 10-Jun-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 116.0737 0 1 AuxInfo=1/0/N:9,5,6,4,7,8,3,1,2/E:(5,6)(8,9)/CRV:1.3,3.3/rA:19OOCCCC3CCC3HHHHHHHHHH/rB:;s1s2;s3;s4;s3;s1;s2s7;s5s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5984.inp" -scrdir="/scratch/" chk=000069668.chk nprocshared=4 mem=3GB #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 000069668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 3 7 3 8 4 6 5 10 11 9 12 13 9 14 8 15 16 17 18 19 1.4295 1.4275 1.4307 1.4275 1.5327 1.4949 1.5311 1.098 1.0956 1.4921 1.0939 1.0948 1.3363 1.0806 1.5048 1.0927 1.0955 1.0927 1.0955 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 5 5 10 4 4 4 9 9 12 3 3 9 1 1 1 8 8 15 2 2 2 7 7 17 5 5 6 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 8 2 4 6 4 6 6 5 10 11 10 11 11 9 12 13 12 13 13 9 14 14 8 15 16 15 16 16 7 17 18 17 18 18 6 19 19 104.4923 104.4353 110.3644 110.5338 111.3068 111.4815 109.9324 103.0301 105.7524 110.8274 112.5721 109.5141 110.7529 107.4274 103.0175 111.0395 111.6135 111.8315 110.3305 108.9426 111.6123 124.159 124.1983 103.3875 110.7906 108.1149 113.4337 111.5581 109.3246 103.5142 110.8025 108.0107 113.4488 111.4992 109.332 111.8754 123.8221 124.2638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 6 6 6 1 1 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 12 12 13 13 3 3 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 7 7 7 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 2 4 6 8 15 16 1 4 6 7 17 18 5 10 11 5 10 11 5 10 11 9 14 9 14 9 14 9 12 13 9 12 13 9 12 13 6 19 6 19 6 19 5 19 5 19 2 17 18 2 17 18 2 17 18 12.2687 136.0586 -110.0812 -30.0252 -151.8709 88.3515 11.8129 -111.4274 134.9668 -29.7763 -151.7217 88.5496 139.612 21.0152 -99.3263 -97.2444 144.1589 23.8174 20.6029 -97.9939 141.6646 -131.5055 50.4303 105.8955 -72.1687 -13.0352 168.9006 -20.7464 -140.6062 97.6237 98.7196 -21.1402 -142.9103 -142.9806 97.1596 -24.6105 13.49 -168.6903 132.8021 -49.3783 -105.774 72.0457 -0.2856 -178.0939 177.7777 -0.0306 37.8219 157.9802 -78.0556 157.8767 -81.9651 41.9992 -78.1339 42.0243 165.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2721 LenP2D= 10123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00095 0.00758 0.01160 0.01421 0.01954 0.03556 0.03837 0.04822 0.05138 0.05266 0.05725 0.05764 0.05911 0.06350 0.07290 0.07544 0.08203 0.08408 0.09894 0.10521 0.11026 0.11386 0.11841 0.12768 0.13345 0.15767 0.16020 0.21841 0.22260 0.22818 0.28037 0.28960 0.29993 0.31155 0.33464 0.33766 0.34023 0.34183 0.34207 0.34352 0.34437 0.34499 0.34737 0.35484 0.35947 0.36872 0.37979 0.40036 0.40995 0.55940 RFO step: Lambda=-9.33060207D-09. 1 2 0.00085136 0.00000047 0.00000272 0.00000269 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.80114 2.78978 2.83650 2.79725 2.92737 2.85736 2.94703 2.08371 2.08196 2.87619 2.09135 2.09266 2.56391 2.06540 2.90993 2.08060 2.09472 2.08392 2.09309 2.06977 1.85710 1.88584 1.83639 1.91861 1.98652 1.97942 1.90952 1.83708 1.85618 1.89018 1.91244 1.94377 1.96739 1.89227 1.81389 1.95935 1.95329 1.94799 1.93015 1.86108 1.94312 2.12407 2.21576 1.78502 1.87039 1.93466 1.99614 1.94867 1.92288 1.80320 1.88064 1.92081 1.98886 1.94298 1.92236 1.96285 2.13726 2.18298 0.41755 2.55478 -1.67282 -0.65123 -2.75626 1.42808 -0.00353 -2.10104 2.13720 -0.38778 -2.49823 1.68848 2.28300 0.19206 -1.86893 -1.95002 2.24224 0.18124 0.13681 -1.95412 2.26807 -2.18876 0.97434 2.04594 -1.07414 -0.08673 3.07637 -0.13624 -2.24403 1.94701 1.91952 -0.18827 -2.28042 -2.23226 1.94313 -0.14902 0.08936 -3.06668 2.20476 -0.95128 -2.00960 1.11755 -0.00241 -3.12911 3.11628 -0.01042 0.63165 2.66698 -1.42921 2.64709 -1.60077 0.58624 -1.43778 0.59755 2.78456 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 0.00000 -0.00009 -0.00005 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00004 -0.00007 0.00009 0.00001 0.00000 0.00003 0.00005 -0.00009 0.00007 -0.00009 0.00003 0.00002 -0.00001 -0.00003 -0.00005 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00010 0.00004 0.00001 0.00007 -0.00007 0.00004 -0.00013 -0.00003 0.00009 0.00012 -0.00009 0.00004 0.00002 0.00001 -0.00003 -0.00034 -0.00025 -0.00032 -0.00012 -0.00017 -0.00025 0.00071 0.00071 0.00064 -0.00078 -0.00084 -0.00092 -0.00094 -0.00106 -0.00108 -0.00090 -0.00103 -0.00104 -0.00083 -0.00096 -0.00097 0.00060 0.00053 0.00062 0.00055 0.00051 0.00044 0.00085 0.00089 0.00091 0.00096 0.00101 0.00103 0.00099 0.00103 0.00105 -0.00057 -0.00043 -0.00060 -0.00046 -0.00058 -0.00044 0.00005 -0.00010 0.00012 -0.00002 0.00056 0.00049 0.00056 0.00058 0.00052 0.00059 0.00063 0.00057 0.00064 -0.00004 0.00006 0.00005 0.00003 -0.00008 0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00014 -0.00003 -0.00003 0.00010 0.00001 -0.00010 0.00000 0.00003 0.00004 0.00000 0.00001 0.00006 -0.00004 -0.00007 -0.00001 -0.00003 0.00004 -0.00007 0.00000 0.00005 -0.00002 0.00004 -0.00002 -0.00008 0.00004 -0.00007 0.00007 -0.00005 0.00008 0.00010 0.00008 -0.00010 -0.00008 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00097 0.00088 0.00099 -0.00051 -0.00057 -0.00064 -0.00106 -0.00111 -0.00107 0.00073 0.00072 0.00072 -0.00029 -0.00039 -0.00031 -0.00033 -0.00042 -0.00034 -0.00037 -0.00046 -0.00039 0.00026 0.00019 0.00028 0.00022 0.00039 0.00033 0.00024 0.00034 0.00026 0.00030 0.00040 0.00032 0.00022 0.00032 0.00024 0.00000 -0.00012 -0.00007 -0.00019 -0.00005 -0.00017 -0.00025 -0.00013 -0.00018 -0.00006 -0.00012 0.00000 -0.00005 -0.00009 0.00003 -0.00002 0.00003 0.00015 0.00010 0.00003 0.00006 -0.00004 -0.00003 -0.00004 0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00018 -0.00005 -0.00002 0.00005 -0.00006 -0.00002 0.00001 0.00003 0.00009 0.00005 -0.00008 0.00012 -0.00013 -0.00004 0.00003 -0.00004 0.00001 -0.00012 0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00017 0.00008 -0.00006 0.00015 -0.00012 0.00012 -0.00003 0.00005 -0.00001 0.00004 -0.00010 0.00005 0.00004 -0.00001 -0.00003 0.00063 0.00062 0.00066 -0.00063 -0.00074 -0.00090 -0.00035 -0.00039 -0.00043 -0.00006 -0.00011 -0.00020 -0.00123 -0.00145 -0.00138 -0.00123 -0.00145 -0.00138 -0.00121 -0.00142 -0.00136 0.00085 0.00072 0.00091 0.00077 0.00090 0.00077 0.00108 0.00123 0.00117 0.00126 0.00141 0.00134 0.00120 0.00135 0.00129 -0.00057 -0.00055 -0.00067 -0.00065 -0.00063 -0.00061 -0.00021 -0.00023 -0.00006 -0.00009 0.00043 0.00049 0.00051 0.00048 0.00054 0.00056 0.00066 0.00072 0.00074 2.80118 2.78985 2.83646 2.79723 2.92733 2.85743 2.94704 2.08372 2.08195 2.87620 2.09133 2.09266 2.56389 2.06540 2.90996 2.08056 2.09473 2.08390 2.09310 2.06977 1.85692 1.88579 1.83637 1.91866 1.98646 1.97940 1.90953 1.83712 1.85627 1.89023 1.91236 1.94389 1.96725 1.89223 1.81391 1.95930 1.95330 1.94787 1.93020 1.86114 1.94313 2.12407 2.21576 1.78484 1.87047 1.93460 1.99628 1.94855 1.92300 1.80317 1.88069 1.92080 1.98891 1.94288 1.92242 1.96289 2.13725 2.18295 0.41818 2.55541 -1.67215 -0.65186 -2.75700 1.42718 -0.00389 -2.10144 2.13676 -0.38783 -2.49834 1.68829 2.28177 0.19062 -1.87031 -1.95125 2.24079 0.17986 0.13561 -1.95554 2.26671 -2.18791 0.97506 2.04685 -1.07337 -0.08582 3.07714 -0.13516 -2.24280 1.94817 1.92078 -0.18686 -2.27908 -2.23106 1.94449 -0.14773 0.08878 -3.06723 2.20409 -0.95193 -2.01023 1.11694 -0.00262 -3.12934 3.11622 -0.01051 0.63208 2.66747 -1.42869 2.64757 -1.60022 0.58680 -1.43712 0.59827 2.78530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003428 0.000851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.039881e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 3 7 3 8 4 6 5 10 11 9 12 13 9 14 8 15 16 17 18 19 1.4823 1.4763 1.501 1.4802 1.5491 1.512 1.5595 1.1027 1.1017 1.522 1.1067 1.1074 1.3568 1.093 1.5399 1.101 1.1085 1.1028 1.1076 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 5 5 10 4 4 4 9 9 12 3 3 9 1 1 1 8 8 15 2 2 2 7 7 17 5 5 6 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 8 2 4 6 4 6 6 5 10 11 10 11 11 9 12 13 12 13 13 9 14 14 8 15 16 15 16 16 7 17 18 17 18 18 6 19 19 106.4041 108.0507 105.2172 109.928 113.8193 113.4123 109.4077 105.2571 106.3514 108.2991 109.5749 111.3698 112.7229 108.4189 103.9281 112.2623 111.9152 111.6115 110.5895 106.632 111.3326 121.7003 126.9539 102.274 107.1657 110.848 114.3703 111.6506 110.173 103.3156 107.7526 110.0543 113.9534 111.3245 110.1433 112.4632 122.4557 125.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 7 7 7 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 6 6 6 1 1 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 12 12 13 13 3 3 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 7 7 7 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 2 4 6 8 15 16 1 4 6 7 17 18 5 10 11 5 10 11 5 10 11 9 14 9 14 9 14 9 12 13 9 12 13 9 12 13 6 19 6 19 6 19 5 19 5 19 2 17 18 2 17 18 2 17 23.9237 146.3782 -95.8455 -37.3129 -157.9218 81.8228 -0.2024 -120.3809 122.4523 -22.2179 -143.1381 96.743 130.8061 11.0044 -107.0817 -111.7277 128.4707 10.3845 7.8388 -111.9628 129.951 -125.4066 55.8258 117.2237 -61.5439 -4.969 176.2633 -7.806 -128.5733 111.5554 109.9802 -10.7871 -130.6585 -127.8994 111.3334 -8.538 5.1198 -175.708 126.3235 -54.5043 -115.1414 64.0308 -0.1384 -179.2849 178.5496 -0.5969 36.1907 152.8065 -81.8875 151.667 -91.7172 33.5888 -82.3785 34.2372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,5,6,4,7,8,3,1,2/E:(5,6)(8,9)/CRV:1.3,3.3/rA:19OOCCCC3CCC3HHHHHHHHHH/rB:;s1s2;s3;s4;s3;s1;s2s7;s5s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.348190 0.000000 1.429546 1.430711 0.000000 2.435126 2.449928 1.532699 0.000000 3.601451 3.248237 2.442889 1.531125 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0.13845 -0.78264 0.25343 0.27253 -0.93558 -0.61623 0.64860 -0.21754 -0.34642 -0.39036 0.13359 -1.02979 -1.25103 0.07723 -0.72060 0.67236 0.89398 -0.39647 -0.10052 -0.40779 -1.08014 0.28274 -0.41909 -0.40690 -0.56913 0.59889 -0.24279 -0.73511 -0.21614 0.81354 -0.60786 -0.00982 -0.84143 -1.26926 -0.33571 0.61290 -0.39997 -0.39910 0.17547 -1.06727 0.76250 -1.04310 1.31775 -0.75374 2.18177 -1.68586 -0.01725 -0.20995 0.22916 0.14794 0.90272 -0.25516 0.07398 -0.09589 -0.04290 0.03892 0.06873 -0.01325 0.05641 -0.03738 0.00327 0.01198 0.00007 -0.00012 -0.00013 -0.00040 -0.00027 -0.00008 -0.00007 -0.00015 0.00002 0.01561 0.01433 -0.02150 0.06551 -0.00828 -0.05520 -0.09211 0.00934 0.05034 -0.10545 -0.10349 0.03841 -0.01158 -0.02813 0.16675 -0.01804 -0.08964 0.03596 -0.02956 0.04842 0.00814 0.00898 0.07118 -0.11142 -0.05878 0.00661 0.00662 -0.01958 -0.06154 -0.00577 -0.00108 0.00149 -0.01338 -0.01401 0.05253 0.04331 0.03626 0.01325 -0.00508 -0.06422 -0.09014 -0.01393 0.01581 0.09158 -0.03511 -0.00682 0.03609 -0.00880 -0.00876 -0.06824 0.03901 -0.02494 -0.03180 -0.01706 0.00228 0.05155 -0.03592 0.01091 0.04976 -0.06154 0.04491 0.09725 -0.04489 -0.01684 0.05699 0.03049 -0.00296 0.00371 0.08715 0.05457 -0.08418 0.29129 0.07414 -0.01255 -0.24673 -0.01732 0.13309 0.33757 0.58785 0.78586 0.41793 0.50577 -0.20266 0.30229 -0.29490 0.09087 0.13999 -0.47070 -0.01372 -0.29471 0.25617 -0.04248 0.01499 0.02115 -0.00348 -0.00548 0.00021 -0.00318 0.00341 0.01084 0.00108 -0.00059 -0.00053 -0.00124 0.00268 0.00381 -0.00035 -0.00020 -0.00039 0.00031 -0.00797 -0.00156 0.00856 -0.00249 -0.00102 -0.01179 -0.01649 -0.00041 0.00494 -0.06699 -0.03141 0.05651 0.00734 -0.02700 0.09646 -0.01385 -0.07313 0.03381 -0.03113 0.05022 0.03554 -0.00515 0.11251 -0.19171 -0.08028 0.02775 -0.12709 0.65018 -0.86578 -0.20571 -0.48220 0.26077 -0.02995 -0.21595 0.48487 0.68863 0.37198 0.20502 0.15894 -1.31882 -0.92567 -0.23897 0.29214 0.78181 0.02875 -0.54360 0.44640 -0.03613 0.18425 -0.40789 1.14591 0.35851 -0.50887 0.28517 -0.25608 0.46337 0.30378 0.00057 0.31160 0.25163 0.38282 0.39386 0.08154 0.00047 0.34150 0.28138 0.41414 0.06271 -0.40143 -0.55869 0.28326 -1.06106 -1.13992 0.06962 0.09472 -1.12430 -0.05689 -0.90365 -0.07061 -1.67220 -0.09358 -1.18534 0.72857 -1.17691 1.06534 0.05225 0.09548 0.12063 0.22735 -0.07053 0.01009 -0.37838 -0.00618 -0.16630 0.05334 0.10125 -0.07385 -0.03379 -0.00204 0.01713 0.04180 -0.00003 0.00002 -0.00002 -0.00011 -0.00003 -0.00032 -0.00033 -0.00038 0.00000 0.00092 0.00021 0.03830 0.04050 0.05318 0.06096 -0.02214 -0.06382 0.12285 0.09972 0.02568 0.10324 0.04965 -0.04728 0.04909 0.13617 0.01647 -0.05870 0.09059 0.11604 -0.03347 -0.00833 0.01819 0.01013 0.04153 0.00277 0.00389 0.01652 -0.01512 0.00136 -0.01165 -0.01354 0.05857 0.03378 -0.00170 0.03486 -0.00262 0.05686 -0.09139 0.07182 0.02305 0.00491 0.02497 0.02247 -0.01048 0.00381 0.05825 -0.00400 0.03410 0.06051 0.04078 0.13966 -0.03874 0.00594 0.08687 -0.02489 -0.05315 0.10423 -0.01649 -0.11939 0.05342 0.08178 0.02668 -0.00998 -0.00689 0.06913 -0.12233 -0.01687 0.00530 0.00288 0.05462 0.03595 -0.11011 -0.08919 -0.06660 0.08568 -0.10144 0.11183 0.10819 -0.17605 -0.08522 0.09729 0.42279 -0.33683 -0.92857 0.31916 0.31808 0.77023 -0.19697 -0.62747 0.02453 -0.03473 0.02855 -0.00438 -0.01243 0.00369 0.00670 -0.00570 0.00667 -0.00186 0.00193 0.00085 -0.00003 -0.00016 0.00177 0.00020 0.00088 0.00067 0.00132 -0.00006 -0.00254 0.00791 -0.00147 -0.00306 0.00126 -0.00076 0.00360 -0.00503 0.03622 0.05131 -0.00081 0.04189 0.02360 -0.02097 0.03905 0.11237 0.04064 -0.06687 0.08491 0.09872 -0.04548 -0.01649 0.02801 0.00534 0.02868 0.00356 0.04274 -0.02452 -0.05257 -0.20497 -0.16995 0.00109 0.40922 -0.12271 -0.00429 0.28176 0.01724 0.92720 -0.46995 0.77973 0.03713 -0.42654 0.08608 -0.38626 -0.33267 -0.17858 1.18785 0.36642 -0.00088 1.03939 0.54423 1.21862 -0.26373 0.31937 1.16075 -0.10803 0.11532 2.56270 -0.89576 -1.01352 0.14015 0.64147 0.86814 -1.42699 -1.51340 0.19827 -1.67040 2.14318 -0.23597 0.36572 -0.64820 0.02362 0.09808 -0.11013 0.02884 -0.93645 0.28597 -0.77432 0.11059 0.35032 0.27216 -0.21000 -1.38596 0.86071 2.67746 -1.43802 -1.37817 -2.25051 0.62025 2.14336 0.20417 0.35787 -0.09919 -0.04925 0.04211 -0.02552 -0.00196 0.01244 -0.02519 0.04043 -0.05428 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13235 0.85930 0.94536 0.91576 0.96874 1.28635 1.18438 0.15270 0.43880 0.36824 1.13235 0.85931 0.94687 0.90601 0.98733 1.26587 1.18654 0.17231 0.41188 0.36631 1.17452 0.81378 0.77446 0.40203 0.84889 0.85039 0.79308 -0.06372 0.05457 0.06733 1.17424 0.81415 0.72739 0.62534 0.85726 0.91951 0.91476 0.07372 0.22014 0.19030 1.17422 0.81425 0.72992 0.60798 0.89637 0.89651 0.90795 0.12714 0.13075 0.17533 1.17439 0.81403 0.76183 0.44232 0.92137 0.88530 0.81690 0.00029 0.19282 0.22386 1.17431 0.81413 0.75127 0.57949 0.80064 0.92965 0.90677 0.10972 0.10787 0.17122 1.17431 0.81415 0.75161 0.57596 0.76129 0.93498 0.94108 0.08728 0.10802 0.19194 1.17446 0.81412 0.76298 0.47587 0.95032 0.85353 0.79216 0.10074 0.08749 0.19723 0.51298 0.24351 0.51581 0.25635 0.51766 0.26076 0.51492 0.24771 0.51952 0.22863 0.51810 0.24860 0.52056 0.26946 0.51828 0.24771 0.52053 0.27041 0.52102 0.24042 1.0449 0.3804 0.0337 1.1125 -42.9468 -53.4474 -56.9979 0.1145 1.0276 -4.1027 8.1839 -2.3167 -5.8672 0.1145 1.0276 -4.1027 12.8397 -2.7237 -0.7681 0.6609 -1.0753 3.0648 -1.0674 -1.5229 4.5049 0.6946 -874.4821 -256.8256 -214.3648 11.1953 -8.8138 3.8980 -0.3952 4.2173 6.8787 -196.2036 -182.2113 -78.8334 2.8704 -5.4588 3.4717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,5,6,4,7,8,3,1,2/E:(5,6)(8,9)/CRV:1.3,3.3/rA:19OOCCCC3CCC3HHHHHHHHHH/rB:;s1s2;s3;s4;s3;s1;s2s7;s5s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.370285 0.000000 1.482301 1.501010 0.000000 2.482379 2.549616 1.549095 0.000000 3.622657 3.513209 2.488368 1.559500 0.000000 2.508752 2.459196 1.512049 2.432848 2.394865 0.000000 1.476290 2.369022 2.369103 3.667800 4.823832 3.258446 0.000000 2.348866 1.480243 2.412691 3.557655 4.770861 3.497232 1.539868 0.000000 3.493420 3.392693 2.370587 2.427188 1.522017 1.356761 4.494411 4.628851 0.000000 2.436466 3.316047 2.165214 1.102650 2.213834 3.102426 3.798278 3.990059 3.113086 0.000000 3.121283 2.546646 2.181079 1.101725 2.230064 3.242625 4.048958 3.538671 3.254002 1.788102 0.000000 4.168311 4.504127 3.314912 2.228118 1.106696 3.186196 5.517492 5.651287 2.186798 2.388354 2.935948 0.000000 4.488859 3.842178 3.192186 2.224294 1.107390 3.107306 5.553356 5.222912 2.174467 3.020486 2.403229 1.775569 0.000000 2.914828 2.880516 2.284224 3.477346 3.454458 1.092963 3.264887 3.656603 2.195065 4.080165 4.239087 4.193129 4.108132 0.000000 2.085923 3.328143 3.290694 4.382216 5.654869 4.264517 1.101005 2.232164 5.446917 4.280289 4.712442 6.240032 6.427336 4.279492 0.000000 2.138444 2.825898 2.813790 4.289336 5.185500 3.190936 1.108479 2.204412 4.525897 4.518304 4.795205 5.896037 5.929251 2.827711 1.811820 0.000000 3.313505 2.098248 3.277772 4.507992 5.579029 4.078634 2.228481 1.102764 5.264134 5.041793 4.440018 6.529638 5.934593 4.005238 2.836348 2.470589 0.000000 2.795923 2.131281 2.978979 3.732098 5.129736 4.301222 2.199651 1.107614 5.288329 4.017028 3.469953 5.944607 5.522203 4.629831 2.468158 3.106143 1.812221 0.000000 4.476163 4.359496 3.427010 3.480133 2.303338 2.179064 5.417884 5.600208 1.095273 4.105492 4.270433 2.673164 2.708483 2.643338 6.381643 5.295449 6.139084 6.324933 0.000000 3.6718428 1.2075592 1.1806361 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2713 LenP2D= 10047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.425524526440 -422.479482513286 -0.053957986846 -422.584479597263 -0.104997083977 -422.586037108446 -0.001557511183 -422.588331993633 -0.002294885188 -422.588357101380 -0.000025107747 -422.588366273883 -0.000009172503 -422.588367952916 -0.000001679033 -422.588437023360 -0.000069070444 -422.588437153852 -0.000000130493 -422.588437133562 0.000000020290 -422.588437173019 -0.000000039457 -422.588437173706 -0.000000000686 -422.588437173788 -0.000000000083 -422.588437173795 -0.000000000006 -422.588437174 15 4.214280742381e+02 -1.944284665414e+03 6.219114452614e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19661291. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11111797e-01 1.49668080e-01 1.32407415e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004795515 -0.002728656 -0.025794676 -0.000891615 0.004606396 0.027039485 -0.051744305 -0.004455760 -0.011086161 -0.002280021 0.012016195 -0.010248727 -0.008074205 0.002786548 -0.006078114 0.003563123 -0.011260789 0.009890290 0.027193251 -0.014755089 0.002066205 0.026276056 0.017183503 0.002322822 -0.012210592 -0.003502595 0.005372835 0.002978189 -0.003997633 -0.002213886 0.006286575 0.003904157 0.000343318 -0.008083358 0.002806252 -0.003025295 -0.004136276 0.006389384 0.003396544 0.007567859 -0.005947804 0.003404912 0.002678171 -0.000813231 -0.005885881 0.006316903 -0.005596590 0.008266615 0.001639360 0.001072647 0.006329964 0.006919690 0.006381842 -0.007399685 -0.008794317 -0.004088776 0.003299436 0.051744305 0.011719519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.604126341659 -422.604219934481 -0.000093592822 -422.604219557075 0.000000377406 -422.604220393587 -0.000000836511 -422.604193765181 0.000026628406 -422.604193897679 -0.000000132498 -422.604193876495 0.000000021184 -422.604193942332 -0.000000065838 -422.604193945201 -0.000000002869 -422.604193945240 -0.000000000039 -422.604193945266 -0.000000000025 -422.604193945267 -0.000000000001 -422.604193945 12 4.205773164964e+02 -1.918713493928e+03 6.097863458156e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19659541. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 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 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 -18.769472 -18.760923 -9.995656 -9.950768 -9.947796 -9.905575 -9.899718 -9.894355 -9.890765 -0.976099 -0.888480 -0.767113 -0.686150 -0.644881 -0.603103 -0.566456 -0.511907 -0.483238 -0.455809 -0.448200 -0.418682 -0.410579 -0.383933 -0.363285 -0.352286 -0.333960 -0.321069 -0.311731 -0.308967 -0.294306 -0.271839 -0.233629 -0.208573 -0.202411 -0.027708 0.043815 0.081238 0.089424 0.100669 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1.184267 1.285973 1.186170 1.100822 1.392036 1.544597 1.622932 1.393613 1.736260 1.619313 1.621330 1.325008 1.519973 1.146489 1.173192 1.343724 1.177459 1.479634 1.362687 1.362792 1.999419 2.147248 1.922419 1.585828 1.448027 1.888388 2.002189 1.545947 2.069068 1.967017 1.823131 1.973723 1.743180 2.008001 2.192323 2.104840 2.139800 1.922779 3.043882 2.659422 2.680103 2.774126 2.926436 2.944819 2.824973 2.932976 2.875210 3.067456 2.944949 2.631349 2.696626 2.577990 2.783483 2.868746 2.664530 2.633238 2.732185 2.995221 2.767917 2.956869 2.916733 5.174747 5.370219 57.407897 57.403374 57.407486 57.381200 57.410036 57.378932 57.391103 105.842463 105.846527 4.205773164964D+02 PT950.900S 2017-06-10T18:10:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.251988 -0.234784 0.284669 -0.516811 -0.460426 -0.233125 -0.345065 -0.340627 -0.208894 0.243516 0.227840 0.221575 0.237369 0.251850 0.233290 0.209975 0.234013 0.209060 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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 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 -18.76947 -18.76092 -9.99566 -9.95077 -9.94780 -9.90557 -9.89972 -9.89436 -9.89077 -0.97610 -0.88848 -0.76711 -0.68615 -0.64488 -0.60310 -0.56646 -0.51191 -0.48324 -0.45581 -0.44820 -0.41868 -0.41058 -0.38393 -0.36328 -0.35229 -0.33396 -0.32107 -0.31173 -0.30897 -0.29431 -0.27184 -0.23363 -0.20857 -0.20241 -0.02771 0.04381 0.08124 0.08942 0.10067 0.10782 0.11486 0.12343 0.13410 0.13967 0.14758 0.15784 0.16553 0.17692 0.19476 0.21161 0.21225 0.23061 0.24845 0.25596 0.27052 0.27483 0.28840 0.29800 0.31213 0.32510 0.33139 0.34842 0.35180 0.36456 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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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13247 0.85924 0.95134 0.92714 0.96331 1.29070 1.13644 0.19462 0.45625 0.37154 1.13247 0.85925 0.95071 0.92428 0.93933 1.25369 1.19503 0.18590 0.43869 0.40426 1.17471 0.81377 0.77475 0.45229 0.82205 0.82454 0.77062 -0.04141 0.06045 0.06066 1.17427 0.81419 0.72564 0.65062 0.84115 0.91676 0.91728 0.06863 0.20683 0.19502 1.17429 0.81428 0.72851 0.63032 0.88690 0.88448 0.89654 0.13315 0.13681 0.16739 1.17444 0.81411 0.76260 0.44747 0.91592 0.85874 0.82355 0.00598 0.18809 0.20781 1.17442 0.81415 0.75020 0.60575 0.77325 0.92173 0.89348 0.10898 0.12118 0.16647 1.17443 0.81420 0.75013 0.59486 0.73524 0.91125 0.93864 0.08011 0.12231 0.17827 1.17452 0.81416 0.76299 0.49784 0.93873 0.83250 0.79314 0.09054 0.12703 0.18280 0.50984 0.24612 0.51063 0.24921 0.51152 0.26563 0.51041 0.26051 0.51389 0.24043 0.51411 0.25380 0.51472 0.27769 0.51415 0.26420 0.51485 0.27645 0.51420 0.25353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.283055 -0.283608 0.287574 -0.510380 -0.452677 -0.198716 -0.329607 -0.299419 -0.214234 0.244049 0.240154 0.222851 0.229082 0.245684 0.232095 0.207585 0.221648 0.208702 0.232273 0.00000 2.85218222e-01 -9.09084311e-02 2.99457606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7250 -0.2311 0.0761 0.7647 -41.6640 -53.7977 -56.9569 -0.9411 1.0889 -4.5050 9.1422 -2.9915 -6.1507 -0.9411 1.0889 -4.5050 12.0954 -8.5538 1.1213 0.2823 -3.7359 2.7318 -1.1806 -4.8515 3.5525 0.4662 -933.6118 -256.3318 -227.9267 10.8811 -15.3211 0.3036 2.8486 0.5883 7.5636 -204.6450 -195.5026 -81.3662 3.9429 -8.5975 3.1900 0 -422.6041939 4.555E-9 1.469E-5 6.7970195,-2.2241096,-4.5729099,-0.6996809,0.8095509,-3.349366 C01 [X(C7H10O2)] 0.2852182 -0.0909084 0.0299458 @ -0.000023363 0.000007158 -0.000021726 -0.000002508 -0.000000600 0.000003673 0.000005808 0.000016961 -0.000032972 0.000008182 -0.000010469 0.000036150 -0.000014067 0.000018940 -0.000018931 -0.000014867 -0.000013669 0.000016433 0.000060496 -0.000017364 -0.000010582 -0.000008376 -0.000004908 0.000023943 0.000006587 -0.000001423 0.000003696 0.000006267 -0.000000888 -0.000008565 -0.000003135 -0.000001528 -0.000008582 0.000011363 -0.000000314 0.000006024 0.000007580 0.000005523 0.000004005 -0.000003241 0.000008664 0.000008787 -0.000007898 -0.000009438 0.000010182 -0.000021752 0.000006762 0.000011974 0.000001483 -0.000001962 -0.000010255 -0.000007446 -0.000006817 -0.000011225 -0.000001114 0.000005375 -0.000002029 116.0737 AuxInfo=1/0/N:9,5,6,4,7,8,3,1,2/E:(5,6)(8,9)/CRV:1.3,3.3/rA:19OOCCCC3CCC3HHHHHHHHHH/rB:;s1s2;s3;s4;s3;s1;s2s7;s5s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000069668 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,5,6,4,7,8,3,1,2/E:(5,6)(8,9)/CRV:1.3,3.3/rA:19OOCCCC3CCC3HHHHHHHHHH/rB:;s1s2;s3;s4;s3;s1;s2s7;s5s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8891.inp" -scrdir="/scratch/" chk=000069668-Freq.chk nprocshared=8 mem=31GB #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 000069668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000139 0.000046 0.056327 0.022946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 465.7456327460 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,5,6,4,7,8,3,1,2/E:(5,6)(8,9)/CRV:1.3,3.3/rA:19OOCCCC3CCC3HHHHHHHHHH/rB:;s1s2;s3;s4;s3;s1;s2s7;s5s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.370285 0.000000 1.482302 1.501010 0.000000 2.482379 2.549616 1.549095 0.000000 3.622658 3.513209 2.488368 1.559499 0.000000 2.508753 2.459197 1.512050 2.432848 2.394865 0.000000 1.476291 2.369022 2.369103 3.667801 4.823832 3.258447 0.000000 2.348866 1.480243 2.412691 3.557655 4.770861 3.497232 1.539868 0.000000 3.493421 3.392694 2.370587 2.427187 1.522016 1.356761 4.494411 4.628850 0.000000 2.436467 3.316047 2.165214 1.102651 2.213834 3.102426 3.798279 3.990059 3.113086 0.000000 3.121283 2.546646 2.181078 1.101725 2.230064 3.242625 4.048958 3.538671 3.254002 1.788101 0.000000 4.168312 4.504128 3.314912 2.228118 1.106695 3.186196 5.517492 5.651287 2.186798 2.388354 2.935948 0.000000 4.488859 3.842179 3.192186 2.224293 1.107390 3.107306 5.553356 5.222912 2.174467 3.020485 2.403228 1.775569 0.000000 2.914828 2.880516 2.284224 3.477346 3.454458 1.092962 3.264888 3.656602 2.195065 4.080165 4.239086 4.193129 4.108132 0.000000 2.085923 3.328143 3.290694 4.382216 5.654869 4.264518 1.101005 2.232164 5.446917 4.280289 4.712442 6.240032 6.427336 4.279492 0.000000 2.138444 2.825898 2.813790 4.289336 5.185500 3.190936 1.108480 2.204412 4.525897 4.518304 4.795205 5.896037 5.929251 2.827710 1.811821 0.000000 3.313505 2.098248 3.277772 4.507991 5.579029 4.078634 2.228481 1.102764 5.264134 5.041793 4.440018 6.529638 5.934592 4.005238 2.836348 2.470589 0.000000 2.795923 2.131280 2.978978 3.732098 5.129736 4.301222 2.199650 1.107614 5.288329 4.017027 3.469953 5.944607 5.522202 4.629830 2.468158 3.106143 1.812221 0.000000 4.476163 4.359496 3.427010 3.480132 2.303337 2.179063 5.417884 5.600208 1.095273 4.105491 4.270433 2.673164 2.708483 2.643338 6.381643 5.295448 6.139084 6.324932 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,5,6,4,7,8,3,1,2/E:(5,6)(8,9)/CRV:1.3,3.3/rA:19OOCCCC3CCC3HHHHHHHHHH/rB:;s1s2;s3;s4;s3;s1;s2s7;s5s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.6718430 1.2075591 1.1806360 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= 2775 NPrTT= 14080 LenC2= 2713 LenP2D= 10047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.455782070162 -422.500139347596 -0.044357277434 -422.597045128817 -0.096905781221 -422.600975244613 -0.003930115797 -422.604061585056 -0.003086340443 -422.604114845462 -0.000053260405 -422.604131042326 -0.000016196865 -422.604133091956 -0.000002049630 -422.604187115160 -0.000054023203 -422.604187284769 -0.000000169609 -422.604187274752 0.000000010017 -422.604187343714 -0.000000068962 -422.604187344528 -0.000000000815 -422.604187344727 -0.000000000198 -422.604187344751 -0.000000000024 -422.604187344753 -0.000000000002 -422.604187345 16 4.205774326088e+02 -1.918713849257e+03 6.097865965574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19659945. IVT= 56612 IEndB= 56612 NGot= 4160749568 MDV= 4142054392 LenX= 4142054392 LenY= 4142041851 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19657425. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.38D+02 6.52D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 3.60D+01 1.79D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 1.29D-01 6.82D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 2.51D-05 6.32D-04. 30 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 2.88D-09 5.01D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 1.44D-13 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 261 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.762 1.888 69.090 0.260 -2.202 58.169 171.079 7.285 107.646 1.264 -2.823 100.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT322.700S 2017-06-10T18:11:29.000+02:00 -18.76945 -18.76092 -9.99565 -9.95076 -9.94779 -9.90556 -9.89972 -9.89434 -9.89077 -0.97609 -0.88847 -0.76711 -0.68615 -0.64488 -0.60310 -0.56645 -0.51191 -0.48324 -0.45581 -0.44819 -0.41868 -0.41058 -0.38393 -0.36328 -0.35228 -0.33396 -0.32107 -0.31173 -0.30897 -0.29430 -0.27183 -0.23362 -0.20856 -0.20241 -0.02770 0.04382 0.08124 0.08942 0.10067 0.10782 0.11486 0.12343 0.13410 0.13969 0.14756 0.15785 0.16553 0.17692 0.19476 0.21163 0.21225 0.23062 0.24846 0.25597 0.27052 0.27482 0.28842 0.29807 0.31215 0.32512 0.33139 0.34844 0.35180 0.36458 0.38054 0.39889 0.41243 0.42270 0.45044 0.46085 0.46367 0.47006 0.49053 0.57513 0.59019 0.65485 0.67106 0.74083 0.82082 0.83157 0.85782 0.89418 0.91381 0.93070 0.95326 0.97237 1.00166 1.01853 1.03985 1.06304 1.08406 1.11299 1.14887 1.16143 1.19252 1.20746 1.30620 1.35309 1.42156 1.70043 1.80562 22.35660 22.48556 22.54317 22.58064 22.59479 22.66767 22.71314 41.53590 41.57841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.283032 -0.283584 0.287364 -0.510413 -0.452620 -0.198734 -0.329634 -0.299273 -0.214245 0.244074 0.240192 0.222833 0.229070 0.245748 0.232068 0.207605 0.221627 0.208676 0.232278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.283032 -0.283584 0.287364 -0.026147 -0.000718 0.047013 0.110039 0.131031 0.018033 0.00000 2.87058704e-01 8.86520942e-02 1.37418329e-02 1.04761698e+02 1.88801064e+00 6.90900004e+01 2.60483987e-01 -2.20210518e+00 5.81686142e+01 -16.5208 -14.1926 -0.0011 -0.0009 -0.0005 10.0840 28.4286 54.4180 188.7221 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 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 26.6572 54.2780 188.7184 253.0858 299.4191 412.8927 422.9432 479.1676 614.7297 680.2426 691.1404 740.0766 776.3313 807.0559 849.2295 867.9342 914.6557 922.2369 954.2296 972.0557 983.3417 1008.1148 1032.6549 1075.0605 1101.8986 1122.5576 1150.0415 1162.7339 1184.9108 1204.8029 1212.6110 1254.1613 1291.3537 1315.9323 1323.6954 1347.3461 1445.0102 1465.1287 1470.1908 1477.3305 1630.1888 2980.8562 2987.7760 2988.0921 3031.8750 3038.4525 3077.6303 3098.5962 3105.7569 3145.3978 3184.1787 2.6827 2.7646 2.1655 2.4762 2.9565 5.6112 4.3311 2.4082 2.4184 1.8828 7.6718 5.3225 1.6275 3.5216 1.6662 2.1107 3.4511 2.5993 1.3274 3.0510 3.2994 2.8362 2.0210 1.6106 1.4639 2.4955 1.1814 1.2116 1.7668 1.6552 1.2471 1.5207 1.6313 1.2790 1.2434 1.8174 1.0807 1.0958 1.0899 1.0941 6.3518 1.0689 1.0607 1.0602 1.0947 1.0677 1.1009 1.1013 1.1040 1.0877 1.1063 0.0011 0.0048 0.0454 0.0935 0.1562 0.5636 0.4565 0.3258 0.5384 0.5133 2.1591 1.7176 0.5779 1.3514 0.7080 0.9368 1.7011 1.3025 0.7121 1.6985 1.8797 1.6983 1.2698 1.0967 1.0472 1.8528 0.9206 0.9651 1.4615 1.4156 1.0804 1.4093 1.6028 1.3050 1.2836 1.9439 1.3295 1.3859 1.3879 1.4069 9.9454 5.5961 5.5786 5.5773 5.9291 5.8078 6.1437 6.2300 6.2739 6.3404 6.6087 5.4085 6.4296 0.4709 0.9677 4.3827 5.3849 10.3668 16.8034 2.4321 0.0300 9.6344 1.1362 68.8678 11.6940 20.4836 13.9693 40.5068 15.7932 5.1162 10.8512 8.3963 37.7921 28.5995 90.7792 0.3910 104.2745 3.0961 0.9908 26.2899 4.5598 5.7354 16.8621 1.5532 1.0071 1.6633 49.5605 5.1392 18.2830 6.2771 0.7912 7.7153 65.1099 77.7560 36.2152 17.1588 19.1993 35.8382 33.8624 13.1088 11.5215 14.8347 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.05 0.08 0.01 -0.06 0.13 -0.01 0.00 0.07 0.05 0.04 0.05 0.09 0.04 -0.10 -0.15 -0.06 0.04 0.08 0.08 -0.10 -0.03 -0.06 -0.14 0.00 -0.04 -0.05 -0.03 -0.07 0.25 0.15 0.17 -0.04 0.28 -0.12 -0.23 -0.30 0.28 -0.10 -0.28 -0.11 0.09 0.16 0.06 -0.17 -0.04 0.21 -0.11 -0.07 0.01 -0.28 -0.01 -0.26 -0.19 0.04 -0.08 -0.10 -0.04 0.06 -0.10 0.03 -0.07 -0.13 0.05 0.00 -0.04 0.09 -0.06 0.03 0.12 0.00 0.01 -0.15 0.06 0.00 0.09 -0.03 0.07 -0.05 -0.02 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