Gaussian 09 GINC-KIMIK2031 CBGUSER 000169383 EM64L-G09RevD.01 7-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 134.1137 0 1 AuxInfo=1/0/N:10,9,8,2,3,4,7,11,6,5,1/CRV:1.3,6.3,8.2,9.3,10.3,11.1/rA:26N1CCC3C3C3CCCC3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s1s7;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6013.inp" -scrdir="/scratch/" chk=000169383.chk nprocshared=4 mem=7GB #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 000169383 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 3 4 12 13 6 14 15 5 16 7 8 9 10 11 17 18 19 20 21 22 23 24 25 26 1.1605 1.5346 1.5049 1.0966 1.096 1.5118 1.0975 1.0977 1.3477 1.0894 1.5093 1.5087 1.5016 1.3421 1.4686 1.0969 1.0959 1.0916 1.0956 1.0953 1.094 1.0956 1.0949 1.0849 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 12 2 2 2 6 6 14 2 2 5 4 4 7 3 3 9 5 5 5 11 11 17 5 5 5 19 19 20 6 6 6 22 22 23 6 6 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 12 13 12 13 13 6 14 15 14 15 15 5 16 16 7 8 8 9 10 10 11 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 112.328 110.9111 109.4426 108.7055 110.5462 104.6342 113.8204 109.7433 108.403 110.6232 108.024 105.8806 128.2119 114.5336 117.2544 124.9935 119.8736 115.1223 116.9851 121.5466 121.4451 110.5341 109.7316 110.3664 109.1896 110.7891 106.126 114.8111 109.8824 109.8048 106.5238 107.507 108.0611 110.9469 111.873 110.3823 107.4122 108.73 107.3508 121.3693 121.3834 117.247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 1 1 11 11 7 7 3 3 -1 -2 180.1181 estimate D2E/DX2|estimate D2E/DX2 179.8278 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 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 14 14 15 15 2 2 16 16 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 10 10 10 3 3 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 14 15 6 14 15 6 14 15 5 16 5 16 5 16 9 10 9 10 9 10 7 8 7 8 11 17 18 11 17 18 19 20 21 19 20 21 22 23 24 22 23 24 25 26 25 26 64.0221 -60.555 -175.7566 -57.8527 177.5702 62.3686 -172.7941 62.6289 -52.5727 84.9853 -94.9125 -151.8927 28.2095 -37.5773 142.5249 58.2195 -123.5097 -177.6769 0.5939 -62.215 116.0558 178.7583 -0.0033 -1.3464 179.8921 92.5008 -27.9792 -144.5884 -88.6853 150.8347 34.2255 -6.6468 -126.6723 114.6003 174.4738 54.4483 -64.2791 -69.2307 170.8387 51.3682 112.4966 -7.434 -126.9045 1.0101 -179.2016 179.2039 -1.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4439 LenP2D= 15388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.06D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00131 0.00177 0.00281 0.00362 0.00643 0.01400 0.01461 0.01790 0.02838 0.02877 0.03068 0.04026 0.04116 0.05238 0.05463 0.05771 0.06978 0.07056 0.07144 0.07217 0.07320 0.07497 0.08564 0.09325 0.09579 0.12810 0.13105 0.15447 0.15994 0.16000 0.16003 0.16013 0.16060 0.16072 0.16189 0.16243 0.16401 0.16664 0.20502 0.22284 0.22781 0.23602 0.24789 0.24988 0.26265 0.29055 0.30818 0.31371 0.32078 0.32651 0.32796 0.33853 0.33991 0.34009 0.34069 0.34166 0.34185 0.34228 0.34272 0.34353 0.34426 0.34509 0.34759 0.35262 0.35430 0.35477 0.35956 0.38644 0.57662 0.62057 1.27356 RFO step: Lambda=-2.66249124D-08. 1 2 3 0.00205962 0.00000239 0.00000000 0.00000198 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.25548 2.95451 2.86067 2.09810 2.08800 2.88251 2.08948 2.09798 2.57502 2.08107 2.90455 2.86434 2.87230 2.57084 2.79396 2.08934 2.09730 2.08113 2.09195 2.09461 2.09313 2.08478 2.09360 2.07234 2.07225 1.96463 1.89722 1.89453 1.91196 1.93921 1.85247 1.99719 1.89860 1.87682 1.91580 1.90077 1.87025 2.22985 1.99630 2.05697 2.07746 2.20021 2.00534 2.03518 2.12151 2.12642 1.97175 1.92812 1.92406 1.89216 1.87565 1.86840 1.96514 1.93318 1.93468 1.88555 1.87918 1.86204 1.94713 1.94743 1.93427 1.88122 1.86139 1.88898 2.12102 2.12521 2.03693 3.12911 3.15000 1.10015 -1.04923 -3.06919 -1.02125 3.11257 1.09260 -3.02894 1.10487 -0.91510 2.32857 -0.80106 -1.84163 1.31192 0.19957 -2.93007 1.11073 -2.04370 -3.03238 0.09637 -0.98985 2.13890 3.12482 0.00457 -0.02909 3.13385 2.10985 -0.01305 -2.07458 -1.05077 3.10952 1.04799 -0.06303 -2.17644 2.04327 3.09914 0.98573 -1.07775 -1.11009 3.06771 0.96128 2.04439 -0.06100 -2.16743 0.00972 -3.12374 3.13780 0.00433 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00004 -0.00002 -0.00004 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00009 0.00001 -0.00005 0.00003 0.00000 0.00011 0.00029 0.00003 0.00005 -0.00009 -0.00023 -0.00007 0.00004 0.00005 -0.00009 -0.00001 0.00013 -0.00011 0.00009 -0.00005 -0.00005 -0.00004 0.00004 0.00000 -0.00006 0.00000 0.00007 0.00008 -0.00005 -0.00006 0.00005 0.00000 -0.00003 0.00007 -0.00004 0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00003 -0.00017 -0.00034 -0.00045 -0.00041 -0.00033 -0.00043 -0.00040 -0.00044 -0.00055 -0.00051 -0.00102 -0.00064 -0.00104 -0.00066 -0.00088 -0.00050 -0.00170 -0.00224 -0.00152 -0.00206 -0.00179 -0.00233 0.00045 0.00010 0.00006 -0.00029 0.00036 0.00044 0.00033 0.00067 0.00076 0.00065 0.00327 0.00319 0.00329 0.00293 0.00285 0.00296 -0.00120 -0.00116 -0.00115 -0.00066 -0.00062 -0.00061 0.00062 0.00052 0.00005 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00004 0.00004 0.00009 0.00002 0.00007 -0.00009 -0.00002 0.00001 0.00004 0.00005 0.00002 -0.00006 0.00001 0.00005 -0.00005 0.00004 0.00000 0.00001 0.00003 -0.00004 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00005 -0.00001 0.00008 0.00002 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00009 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00010 -0.00007 -0.00009 0.00017 0.00014 0.00008 0.00005 0.00022 0.00019 -0.00038 -0.00031 -0.00044 -0.00038 -0.00036 -0.00029 -0.00013 0.00014 -0.00010 0.00017 0.00010 0.00014 0.00010 -0.00015 -0.00010 -0.00014 0.00002 0.00000 -0.00003 0.00028 0.00026 0.00023 -0.00075 -0.00071 -0.00076 -0.00082 -0.00078 -0.00083 -0.00001 0.00019 0.00006 0.00026 -0.00001 -0.00010 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00005 0.00002 -0.00001 0.00009 -0.00008 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00025 -0.00002 -0.00002 0.00012 0.00002 0.00018 0.00020 0.00001 0.00006 -0.00005 -0.00018 -0.00004 -0.00002 0.00006 -0.00004 -0.00006 0.00017 -0.00011 0.00010 -0.00001 -0.00009 -0.00011 -0.00002 0.00003 -0.00003 0.00003 0.00011 0.00007 0.00003 -0.00003 0.00003 -0.00004 -0.00006 0.00009 -0.00005 0.00006 -0.00008 -0.00005 0.00002 0.00007 -0.00002 -0.00005 -0.00004 -0.00026 -0.00038 -0.00045 -0.00044 -0.00035 -0.00042 -0.00041 -0.00054 -0.00061 -0.00060 -0.00085 -0.00050 -0.00096 -0.00061 -0.00066 -0.00031 -0.00208 -0.00255 -0.00196 -0.00244 -0.00215 -0.00263 0.00032 0.00024 -0.00004 -0.00012 0.00045 0.00058 0.00044 0.00053 0.00066 0.00051 0.00329 0.00318 0.00327 0.00321 0.00311 0.00319 -0.00195 -0.00187 -0.00191 -0.00148 -0.00140 -0.00144 0.00061 0.00071 0.00011 0.00021 2.25547 2.95442 2.86062 2.09806 2.08796 2.88252 2.08948 2.09804 2.57503 2.08106 2.90464 2.86426 2.87228 2.57083 2.79400 2.08932 2.09728 2.08112 2.09197 2.09460 2.09315 2.08477 2.09361 2.07233 2.07225 1.96438 1.89720 1.89451 1.91207 1.93922 1.85265 1.99739 1.89860 1.87687 1.91575 1.90059 1.87021 2.22983 1.99636 2.05693 2.07741 2.20038 2.00523 2.03528 2.12150 2.12632 1.97165 1.92811 1.92409 1.89213 1.87568 1.86851 1.96521 1.93321 1.93464 1.88558 1.87915 1.86197 1.94722 1.94737 1.93433 1.88114 1.86134 1.88901 2.12109 2.12518 2.03689 3.12907 3.14974 1.09977 -1.04968 -3.06963 -1.02159 3.11214 1.09219 -3.02948 1.10426 -0.91569 2.32772 -0.80156 -1.84259 1.31132 0.19891 -2.93037 1.10866 -2.04625 -3.03435 0.09393 -0.99200 2.13627 3.12514 0.00481 -0.02914 3.13372 2.11030 -0.01246 -2.07414 -1.05024 3.11018 1.04850 -0.05974 -2.17326 2.04653 3.10235 0.98883 -1.07456 -1.11204 3.06583 0.95937 2.04292 -0.06240 -2.16886 0.01033 -3.12303 3.13791 0.00454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006925 0.002060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.479733e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 3 4 12 13 6 14 15 5 16 7 8 9 10 11 17 18 19 20 21 22 23 24 25 26 1.1935 1.5635 1.5138 1.1103 1.1049 1.5254 1.1057 1.1102 1.3626 1.1013 1.537 1.5157 1.52 1.3604 1.4785 1.1056 1.1098 1.1013 1.107 1.1084 1.1076 1.1032 1.1079 1.0966 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 12 2 2 2 6 6 14 2 2 5 4 4 7 3 3 9 5 5 5 11 11 17 5 5 5 19 19 20 6 6 6 22 22 23 6 6 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 1 11 7 3 -1 179.2845 -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 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 14 14 15 15 2 2 16 16 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 10 10 10 3 3 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 6 14 15 6 14 15 6 14 15 5 16 5 16 5 16 9 10 9 10 9 10 7 8 7 8 11 17 18 11 17 18 19 20 21 19 20 21 22 23 24 22 23 24 25 26 25 63.0337 -60.1163 -175.8519 -58.5131 178.3369 62.6013 -173.5455 63.3044 -52.4312 133.4173 -45.8976 -105.5175 75.1677 11.4344 -167.8804 63.6403 -117.0956 -173.7427 5.5213 -56.7141 122.5499 179.0389 0.262 -1.667 179.5561 120.8853 -0.7475 -118.8644 -60.2047 178.1624 60.0456 -3.6114 -124.701 117.0705 177.5676 56.478 -61.7505 -63.6032 175.7666 55.0773 117.135 -3.4952 -124.1845 0.5572 -178.9771 179.7827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.16036 0.82967 0.94832 0.72283 0.83360 1.05202 0.85880 0.21631 0.16453 0.20609 1.17423 0.81420 0.72541 0.64441 0.88252 0.90124 0.90806 0.13947 0.16318 0.15310 1.17426 0.81415 0.72641 0.66683 0.91160 0.88359 0.88881 0.19072 0.13170 0.15296 1.17442 0.81403 0.75139 0.50070 0.90389 0.80629 0.88735 0.02441 0.19600 0.21685 1.17441 0.81408 0.75182 0.36149 0.89908 0.80847 0.86320 -0.09492 0.12378 -0.08896 1.17447 0.81407 0.76384 0.30698 0.79897 0.92142 0.83690 0.03005 -0.13745 -0.08606 1.17417 0.81418 0.72684 0.69833 0.93306 0.85148 0.94339 0.15697 0.10181 0.17843 1.17417 0.81427 0.72482 0.72342 0.93874 0.91489 0.89417 0.26804 0.20732 0.17001 1.17417 0.81429 0.72587 0.72529 0.90767 0.93711 0.90276 0.19680 0.26564 0.18108 1.17439 0.81419 0.74973 0.60706 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5.837681 0.000000 6.485669 1.563460 0.000000 4.573942 1.513801 2.559766 0.000000 3.558119 2.583552 3.751634 1.362640 0.000000 7.040491 2.596888 1.525357 3.134335 4.465146 0.000000 2.671980 3.958405 4.947338 2.500382 1.537021 5.349081 0.000000 3.855593 3.182053 4.463141 2.566312 1.515742 5.507564 2.573228 0.000000 8.142183 3.208333 2.591087 3.872285 5.226796 1.519953 6.105566 6.247350 0.000000 6.899562 3.631859 2.519786 3.748952 4.950468 1.360430 5.537224 6.135122 2.518417 0.000000 1.193548 4.914455 5.702481 3.555274 2.514417 6.205235 1.478498 3.075368 7.185216 6.190677 0.000000 6.662548 1.110265 2.188682 2.156145 3.202364 2.830779 4.494657 3.767731 2.869344 4.048554 5.646176 0.000000 5.885115 1.104921 2.182730 2.171907 2.754567 3.521127 4.274485 2.786232 4.157242 4.530739 5.063022 1.770744 0.000000 5.960783 2.186359 1.105707 2.800629 3.762020 2.165667 4.867168 4.408993 3.521023 2.616056 5.343704 3.095223 2.522902 0.000000 7.430235 2.173203 1.110205 3.488748 4.612230 2.157939 5.923027 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5.409396 5.911077 4.162542 3.851371 2.686013 1.783939 1.777282 0.000000 7.884378 2.949206 2.912913 3.477637 4.758503 2.185083 5.610756 5.768907 1.107638 3.236821 6.836636 2.329779 3.924975 3.922448 3.246367 3.142234 5.207731 6.086937 5.560365 6.669664 6.224517 0.000000 8.710585 4.221467 3.536844 4.672075 6.007652 2.181922 6.696941 7.150615 1.103215 2.647312 7.765363 3.898892 5.214874 4.335732 3.811588 4.077651 6.101880 7.315943 6.972529 7.925000 7.737078 1.786188 0.000000 8.921060 3.545022 2.838971 4.538149 5.872264 2.176014 6.916310 6.700771 1.107886 3.267626 7.982172 3.102274 4.296135 3.816326 2.618282 4.360425 6.589279 7.523363 6.259891 7.515371 7.302082 1.776926 1.791433 0.000000 6.323452 3.878318 2.756354 3.840903 4.858961 2.147915 5.371755 5.981382 3.526869 1.096637 5.771100 4.543447 4.626288 2.386841 3.537498 3.318792 4.881478 6.386286 5.969562 6.264758 6.923120 4.179370 3.742487 4.198175 0.000000 7.588416 4.557864 3.530935 4.575559 5.768958 2.150347 6.182905 7.049006 2.762874 1.096585 6.871497 4.817900 5.523014 3.710806 4.169407 3.787172 5.472931 7.045081 7.051637 7.536243 7.838839 3.507344 2.427259 3.566559 1.867100 0.000000 1.8878816 0.4540472 0.4076537 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4357 LenP2D= 14943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.85D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.850754285499 -443.909575509422 -0.058821223924 -444.031059568956 -0.121484059534 -443.519164572963 0.511894995993 -444.068143756901 -0.548979183938 -444.120482080032 -0.052338323131 -444.121935072218 -0.001452992186 -444.122080989702 -0.000145917484 -444.122094034406 -0.000013044704 -444.122184067585 -0.000090033179 -444.122183744259 0.000000323326 -444.122184269333 -0.000000525074 -444.122184270103 -0.000000000770 -444.122184290348 -0.000000020245 -444.122184291199 -0.000000000851 -444.122184291276 -0.000000000077 -444.122184291285 -0.000000000009 -444.122184291 17 4.422462162615e+02 -2.169343737549e+03 7.135555385766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38986235e-01 -1.63591481e+00 4.75180147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007633409 0.068285941 -0.026156660 -0.006792952 -0.006031436 0.001332836 0.006383900 0.001875172 -0.002691671 0.000767391 0.005642658 0.018750927 0.010501816 -0.018735039 -0.019025642 0.001085671 -0.005388635 -0.000582156 0.005921481 0.004716505 0.007231144 -0.005687115 0.002760645 -0.002474495 0.001907317 0.003218764 0.000659057 -0.003211315 0.009223478 -0.004954469 0.000760301 -0.063877681 0.024952294 0.005102796 0.001050073 0.004230556 -0.001699454 -0.005559792 -0.005098473 -0.004229815 0.002476849 -0.002840983 0.007269280 -0.005703722 -0.002311918 0.000495451 0.005459222 0.007240226 -0.000211598 0.003304487 0.006296530 -0.006323940 -0.001134842 -0.003493024 0.006289111 -0.001105010 0.000672715 -0.005692120 0.003093266 -0.006159027 -0.006691147 -0.006162700 -0.001474308 -0.001599492 -0.004836538 0.007593092 0.000860102 0.005156643 0.000905997 0.005703756 -0.006810455 0.000998308 -0.005437890 0.001731444 -0.005416207 0.002161873 0.007350702 0.001815352 0.068285941 0.012764390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.133786232218 -444.133799818829 -0.000013586611 -444.133799816183 0.000000002646 -444.133799836179 -0.000000019996 -444.133799843967 -0.000000007789 -444.133799844846 -0.000000000879 -444.133799845046 -0.000000000199 -444.133799845058 -0.000000000012 -444.133799845 8 4.416290261270e+02 -2.129269742942e+03 6.938117036410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -14.011416 -9.948287 -9.947754 -9.927665 -9.915691 -9.908027 -9.906577 -9.903602 -9.898754 -9.894072 -9.886162 -0.834778 -0.762439 -0.740857 -0.694345 -0.659998 -0.626485 -0.618598 -0.564831 -0.488721 -0.467128 -0.460612 -0.438229 -0.424889 -0.410279 -0.401696 -0.378546 -0.371227 -0.365106 -0.354556 -0.341239 -0.330758 -0.326150 -0.322454 -0.304080 -0.298522 -0.289764 -0.286804 -0.281759 -0.223823 -0.213991 -0.033297 -0.018423 -0.006410 -0.003661 0.072826 0.079293 0.095145 0.100093 0.109597 0.118565 0.122141 0.128231 0.131838 0.138694 0.142405 0.152101 0.163731 0.164193 0.172264 0.179969 0.180546 0.190742 0.199978 0.204914 0.213984 0.227345 0.238519 0.252218 0.257577 0.261527 0.282827 0.287057 0.302089 0.320703 0.326648 0.332329 0.337103 0.348505 0.355641 0.366997 0.374564 0.385338 0.404459 0.406163 0.420590 0.446784 0.451596 0.462426 0.474083 0.495822 0.498440 0.516620 0.547876 0.555145 0.558183 0.589785 0.602156 0.628530 0.637473 0.659877 0.674195 0.700052 0.800085 0.833734 0.871893 0.887866 0.914818 0.932264 0.958665 0.972026 0.995016 1.016323 1.054584 1.066892 1.083153 1.094302 1.106146 1.132497 1.159862 1.168463 1.190693 1.207122 1.243640 1.310179 1.319377 1.330609 1.374973 1.416784 22.349627 22.418053 22.503725 22.585460 22.609485 22.626449 22.640623 22.669829 22.698462 22.752354 31.487744 22.047912 15.956544 15.950173 15.957607 15.957877 15.957691 15.955598 15.957541 15.955892 15.956292 15.956001 2.202199 1.463490 1.433761 1.485147 1.464291 1.423961 1.433090 1.446632 1.342696 1.300060 1.292656 0.999897 0.995669 1.029075 1.054036 1.056527 1.028538 1.091974 1.109526 1.109083 1.252364 1.252193 1.180009 1.409900 1.816670 1.304322 1.443283 1.454937 1.157368 1.172030 1.450138 1.394923 1.705424 1.711665 1.286209 1.112555 1.132491 1.132231 1.051141 1.021083 1.050860 1.073831 1.101128 1.067417 1.048660 1.159795 1.090998 1.389274 1.005575 1.071044 1.208232 1.272403 1.239148 1.122691 1.346853 0.972015 1.113060 1.306402 1.400987 1.302301 1.500394 1.541048 1.274842 1.773453 1.504911 1.647398 1.649991 1.866818 1.724076 1.529050 1.490363 1.629186 1.665145 1.754913 2.291573 1.556780 1.613072 1.876547 2.332621 1.946938 1.991044 1.877214 2.003958 2.237108 1.867471 2.925586 2.360328 2.362865 2.026375 1.877345 1.772848 1.969017 3.370922 3.203227 2.996068 2.997697 3.167644 3.209130 3.057838 3.302032 2.947112 2.930811 2.574845 2.628624 2.652296 2.583692 2.605274 2.872974 2.672894 2.699317 2.664445 2.705019 2.557154 2.864672 2.805561 3.583196 2.812818 2.798399 57.413258 57.404674 57.407949 57.404254 57.379456 57.393699 57.397584 57.387599 57.393283 57.400201 80.061331 4.416290261270D+02 PT2320.900S Thu Sep 7 22:45:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H 0.007487 -0.505829 -0.541022 -0.275333 0.387549 0.576819 -0.578661 -0.829860 -0.830698 -0.748946 -0.145856 0.226841 0.221281 0.227962 0.209291 0.224609 0.267693 0.250151 0.247749 0.243181 0.228493 0.225786 0.233635 0.222909 0.230018 0.224751 0.00000 -9.90803 -9.90658 -9.90360 -9.89875 -9.89407 -9.88616 -0.83478 -0.76244 -0.74086 -0.69434 -0.66000 -0.62649 -0.61860 -0.56483 -0.48872 -0.46713 -0.46061 -0.43823 -0.42489 -0.41028 -0.40170 -0.37855 -0.37123 -0.36511 -0.35456 -0.34124 -0.33076 -0.32615 -0.32245 -0.30408 -0.29852 -0.28976 -0.28680 -0.28176 -0.22382 -0.21399 -0.03330 -0.01842 -0.00641 -0.00366 0.07283 0.07929 0.09514 0.10009 0.10960 0.11857 0.12214 0.12823 0.13184 0.13869 0.14240 0.15210 0.16373 0.16419 0.17226 0.17997 0.18055 0.19074 0.19998 0.20491 0.21398 0.22734 0.23852 0.25222 0.25758 0.26153 0.28283 0.28706 0.30209 0.32070 0.32665 0.33233 0.33710 0.34851 0.35564 0.36700 0.37456 0.38534 0.40446 0.40616 0.42059 0.44678 0.45160 0.46243 0.47408 0.49582 0.49844 0.51662 0.54788 0.55514 0.55818 0.58978 0.60216 0.62853 0.63747 0.65988 0.67419 0.70005 0.80009 0.83373 0.87189 0.88787 0.91482 0.93226 0.95866 0.97203 0.99502 1.01632 1.05458 1.06689 1.08315 1.09430 1.10615 1.13250 1.15986 1.16846 1.19069 1.20712 1.24364 1.31018 1.31938 1.33061 1.37497 1.41678 22.34963 22.41805 22.50372 22.58546 22.60948 22.62645 22.64062 22.66983 22.69846 22.75235 31.48774 1 2 3 4 5 6 7 8 9 10 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.16044 0.82963 0.95306 0.74707 0.92026 0.85624 0.93385 0.20319 0.21589 0.20104 1.17427 0.81421 0.72388 0.65904 0.87039 0.88685 0.91061 0.12017 0.15254 0.17033 1.17430 0.81419 0.72379 0.68369 0.88875 0.88627 0.88661 0.15644 0.16196 0.15432 1.17445 0.81402 0.75196 0.52232 0.90677 0.87179 0.80411 -0.00356 0.18729 0.24966 1.17446 0.81408 0.75336 0.38328 0.89870 0.83757 0.80913 -0.07328 -0.06102 0.06826 1.17451 0.81409 0.76285 0.34214 0.77969 0.92149 0.83203 0.06992 -0.11608 -0.12011 1.17424 0.81418 0.72757 0.69845 0.89134 0.92375 0.88370 0.14452 0.16789 0.13865 1.17419 0.81430 0.72186 0.73522 0.93068 0.89063 0.91217 0.24647 0.17487 0.20363 1.17421 0.81432 0.72386 0.73583 0.90370 0.92681 0.89474 0.20406 0.25870 0.18254 1.17443 0.81423 0.74859 0.61678 0.81815 0.92169 0.87971 0.30544 0.13003 0.32615 1.17469 0.81385 0.78929 0.33265 0.84043 0.79777 0.85468 0.16738 0.20604 0.16157 0.51050 0.27602 0.51485 0.27260 0.51288 0.26268 0.51105 0.28224 0.51443 0.24849 0.50492 0.23351 0.50259 0.24949 0.51197 0.25904 0.50666 0.23949 0.50697 0.26879 0.50907 0.26497 0.51033 0.25924 0.50791 0.26854 0.51329 0.26028 0.51362 0.26580 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.020673 -0.482286 -0.530307 -0.278822 0.395451 0.539471 -0.564284 -0.804021 -0.818776 -0.735194 -0.138329 0.213479 0.212550 0.224435 0.206702 0.237082 0.261573 0.247917 0.228989 0.253851 0.224241 0.225964 0.230432 0.223550 0.226430 0.220576 0.00000 1.22245363e+00 -9.33895231e-01 9.58153766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1072 -2.3737 2.4354 4.6065 -82.9647 -66.7119 -68.9286 5.5182 -8.5348 3.9805 -10.0963 6.1565 3.9398 5.5182 -8.5348 3.9805 91.5936 22.4340 26.5330 5.2329 -31.0103 58.7320 11.1621 5.5051 9.0828 -5.0693 -3299.2028 -667.9818 -334.5820 -33.4331 -303.2240 -118.1551 -20.4546 -168.5060 -23.9339 -606.2554 -571.6111 -165.5950 48.4307 -52.7341 -29.6435 0 -444.1337998 7.763E-9 1.927E-5 -7.5063228,4.5772015,2.9291214,4.1026615,-6.3454235,2.9593688 C01 [X(C10H15N1)] 1.2224536 -0.9338952 0.9581538 @ 0.000011129 0.000008369 0.000016794 -0.000018230 -0.000044228 -0.000003603 -0.000010440 0.000019558 0.000009732 0.000037902 0.000033202 0.000015765 0.000020317 -0.000064847 -0.000063467 -0.000013170 -0.000014648 0.000015621 -0.000018155 0.000020888 0.000058946 -0.000004476 0.000047613 0.000004571 -0.000009076 0.000022833 -0.000006879 -0.000001620 -0.000007962 0.000014142 -0.000013285 -0.000015587 -0.000031731 0.000003788 0.000012546 -0.000016542 -0.000000324 0.000023725 -0.000010468 -0.000003490 0.000007049 0.000006875 0.000012153 0.000012096 -0.000004609 -0.000003451 -0.000009733 -0.000004791 0.000001760 -0.000015509 -0.000007699 -0.000001338 -0.000011692 -0.000011671 -0.000001961 -0.000004251 -0.000008361 0.000003797 0.000002142 -0.000015148 -0.000001139 -0.000001977 -0.000021076 0.000005719 -0.000012414 0.000009391 -0.000004110 -0.000010242 0.000009857 0.000000971 -0.000009769 0.000004956 0.000001698 0.000012608 0.000023009 0.000005032 0.000000232 0.000016387 134.1137 AuxInfo=1/0/N:10,9,8,2,3,4,7,11,6,5,1/CRV:1.3,6.3,8.2,9.3,10.3,11.1/rA:26N1CCC3C3C3CCCC3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s1s7;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000169383 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:10,9,8,2,3,4,7,11,6,5,1/CRV:1.3,6.3,8.2,9.3,10.3,11.1/rA:26N1CCC3C3C3CCCC3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s1s7;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12756.inp" -scrdir="/scratch/" chk=000169383-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 000169383 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000066 0.088186 0.033782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.701137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.6952109517 140 324 140 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,9,8,2,3,4,7,11,6,5,1/CRV:1.3,6.3,8.2,9.3,10.3,11.1/rA:26N1CCC3C3C3CCCC3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s1s7;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837681 0.000000 6.485669 1.563461 0.000000 4.573943 1.513800 2.559767 0.000000 3.558119 2.583552 3.751635 1.362641 0.000000 7.040492 2.596888 1.525357 3.134335 4.465147 0.000000 2.671979 3.958404 4.947338 2.500382 1.537020 5.349081 0.000000 3.855593 3.182053 4.463142 2.566311 1.515742 5.507565 2.573228 0.000000 8.142183 3.208333 2.591087 3.872285 5.226797 1.519953 6.105566 6.247351 0.000000 6.899562 3.631860 2.519786 3.748952 4.950469 1.360431 5.537224 6.135123 2.518417 0.000000 1.193548 4.914456 5.702481 3.555274 2.514417 6.205235 1.478498 3.075368 7.185216 6.190677 0.000000 6.662549 1.110265 2.188681 2.156145 3.202365 2.830778 4.494657 3.767731 2.869344 4.048554 5.646176 0.000000 5.885114 1.104921 2.182730 2.171906 2.754566 3.521127 4.274484 2.786232 4.157242 4.530740 5.063022 1.770745 0.000000 5.960783 2.186359 1.105707 2.800629 3.762020 2.165666 4.867168 4.408993 3.521022 2.616055 5.343704 3.095223 2.522902 0.000000 7.430235 2.173203 1.110205 3.488747 4.612230 2.157938 5.923027 5.082408 2.822546 3.240638 6.674401 2.506442 2.434247 1.783090 0.000000 4.760670 2.209212 2.769688 1.101253 2.114680 2.774944 2.649279 3.536270 3.487327 3.129092 3.733015 2.652999 3.112835 3.036072 3.812874 0.000000 3.200507 4.099276 4.877611 2.589706 2.184868 4.958727 1.105633 3.517524 5.665696 4.978915 2.107377 4.565359 4.667248 4.852320 5.929234 2.258059 0.000000 3.189687 4.596744 5.768391 3.220186 2.185063 6.161348 1.109843 2.844978 6.730861 6.452426 2.098273 4.939827 4.853203 5.810132 6.687213 3.413713 1.781520 0.000000 4.787814 2.784970 4.044698 2.743121 2.189285 5.282818 3.535125 1.101287 5.978231 6.073492 4.069389 3.347296 2.061419 4.054564 4.453257 3.832016 4.360167 3.864890 0.000000 3.211279 3.980153 5.047117 3.305896 2.170863 6.131974 2.819680 1.107014 7.045137 6.596778 2.744688 4.719033 3.520538 4.758428 5.681775 4.183970 3.836857 3.176222 1.786941 0.000000 4.288166 3.907607 5.331164 3.268307 2.173007 6.294666 2.861722 1.108418 6.851343 6.985577 3.478037 4.245114 3.540316 5.409397 5.911077 4.162542 3.851371 2.686013 1.783939 1.777283 0.000000 7.884378 2.949205 2.912913 3.477637 4.758504 2.185082 5.610756 5.768907 1.107639 3.236822 6.836637 2.329778 3.924974 3.922447 3.246366 3.142234 5.207731 6.086937 5.560365 6.669664 6.224517 0.000000 8.710585 4.221467 3.536844 4.672075 6.007652 2.181921 6.696941 7.150615 1.103216 2.647312 7.765363 3.898892 5.214874 4.335732 3.811588 4.077650 6.101881 7.315943 6.972530 7.925000 7.737079 1.786189 0.000000 8.921060 3.545022 2.838970 4.538149 5.872264 2.176013 6.916310 6.700771 1.107886 3.267626 7.982172 3.102274 4.296135 3.816325 2.618281 4.360424 6.589279 7.523363 6.259891 7.515370 7.302082 1.776926 1.791434 0.000000 6.323452 3.878318 2.756355 3.840903 4.858961 2.147916 5.371754 5.981383 3.526868 1.096637 5.771100 4.543447 4.626289 2.386842 3.537498 3.318792 4.881478 6.386287 5.969563 6.264758 6.923121 4.179371 3.742487 4.198175 0.000000 7.588416 4.557864 3.530934 4.575559 5.768958 2.150346 6.182904 7.049006 2.762873 1.096585 6.871496 4.817899 5.523013 3.710805 4.169406 3.787171 5.472931 7.045081 7.051637 7.536242 7.838839 3.507344 2.427259 3.566558 1.867100 0.000000 C10H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,9,8,2,3,4,7,11,6,5,1/CRV:1.3,6.3,8.2,9.3,10.3,11.1/rA:26N1CCC3C3C3CCCC3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s5;s6;s6;s1s7;s2;s2;s3;s3;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8878816 0.4540471 0.4076537 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= 4656 NPrTT= 23281 LenC2= 4357 LenP2D= 14943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.85D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.885009422119 -443.933521201365 -0.048511779246 -444.023292097060 -0.089770895696 -443.674331896542 0.348960200518 -444.106080992241 -0.431749095699 -444.133403131299 -0.027322139058 -444.133642964340 -0.000239833041 -444.133711312352 -0.000068348012 -444.133721908407 -0.000010596055 -444.133761631720 -0.000039723313 -444.133761538660 0.000000093061 -444.133761759500 -0.000000220841 -444.133761856278 -0.000000096777 -444.133761879672 -0.000000023395 -444.133761881655 -0.000000001983 -444.133761881660 -0.000000000005 -444.133761881672 -0.000000000012 -444.133761882 17 4.416291687661e+02 -2.129270032887e+03 6.938118912879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 1.74D+02 6.19D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 7.75D+01 2.41D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 2.79D-01 8.11D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 1.20D-04 1.39D-03. 34 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 1.22D-08 3.59D-05. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 8.24D-13 9.84D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 2.82D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.971 -1.646 110.644 9.278 -3.596 86.971 215.035 -9.865 194.975 27.344 -16.191 149.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.400S Thu Sep 7 22:49:40 2017 -14.01141 -9.94828 -9.94775 -9.92765 -9.91569 -9.90802 -9.90657 -9.90360 -9.89875 -9.89408 -9.88616 -0.83477 -0.76243 -0.74085 -0.69434 -0.65999 -0.62649 -0.61860 -0.56483 -0.48872 -0.46713 -0.46060 -0.43822 -0.42488 -0.41028 -0.40169 -0.37854 -0.37123 -0.36510 -0.35456 -0.34124 -0.33076 -0.32615 -0.32246 -0.30408 -0.29852 -0.28976 -0.28680 -0.28176 -0.22382 -0.21399 -0.03330 -0.01843 -0.00641 -0.00366 0.07282 0.07929 0.09514 0.10010 0.10959 0.11855 0.12214 0.12823 0.13183 0.13869 0.14240 0.15211 0.16373 0.16420 0.17226 0.17997 0.18054 0.19073 0.19998 0.20490 0.21399 0.22734 0.23850 0.25220 0.25756 0.26153 0.28281 0.28705 0.30208 0.32071 0.32665 0.33233 0.33711 0.34850 0.35564 0.36699 0.37459 0.38537 0.40446 0.40614 0.42058 0.44678 0.45160 0.46247 0.47409 0.49581 0.49844 0.51662 0.54787 0.55517 0.55821 0.58980 0.60217 0.62856 0.63749 0.65989 0.67420 0.70003 0.80008 0.83374 0.87190 0.88787 0.91482 0.93226 0.95867 0.97203 0.99501 1.01633 1.05458 1.06689 1.08314 1.09430 1.10614 1.13249 1.15986 1.16846 1.19070 1.20712 1.24364 1.31018 1.31937 1.33063 1.37497 1.41679 22.34963 22.41805 22.50373 22.58546 22.60949 22.62644 22.64062 22.66982 22.69846 22.75237 31.48775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.020678 -0.482244 -0.530324 -0.278749 0.395442 0.539547 -0.564253 -0.804156 -0.818947 -0.735189 -0.138311 0.213464 0.212560 0.224410 0.206713 0.237073 0.261554 0.247901 0.229016 0.253877 0.224249 0.225989 0.230462 0.223599 0.226442 0.220554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.020678 -0.056220 -0.099201 -0.041676 0.395442 0.539547 -0.054798 -0.097015 -0.138898 -0.288192 -0.138311 0.00000 1.19819638e+00 -1.03224302e+00 8.85672413e-01 1.37970793e+02 -1.64600089e+00 1.10643626e+02 9.27833227e+00 -3.59566013e+00 8.69712518e+01 -12.9334 -0.0007 -0.0006 0.0002 5.4609 17.8029 19.1006 30.3666 48.0372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9488 29.1942 47.9674 70.5030 107.1880 148.5100 155.8474 186.6817 202.9849 289.7747 335.7727 364.1803 387.1498 395.6891 409.2729 425.3478 465.3089 544.5971 602.9007 700.4866 750.0158 792.9889 843.4580 868.3278 917.5796 921.5396 936.7266 946.4804 971.1886 1005.8608 1012.9589 1040.9687 1045.4070 1049.8863 1108.8379 1151.3221 1182.5840 1198.1096 1238.7571 1285.8703 1287.9714 1302.0514 1331.1689 1382.0661 1391.6745 1403.2471 1427.3414 1437.1170 1452.3409 1460.2868 1468.2247 1471.0983 1474.4515 1478.8809 1667.7033 1693.7263 2193.7575 2963.9800 2965.1066 2968.1953 2970.6944 2972.3993 3037.6502 3038.8493 3041.6697 3047.4041 3050.7661 3080.7256 3086.1696 3086.6879 3101.2856 3189.3739 4.3828 2.8884 4.0166 2.8132 3.2298 1.3470 1.3339 1.8193 2.9337 2.3306 2.8764 3.6606 1.9142 2.5163 3.3888 2.7420 2.5757 2.2613 2.9122 1.0841 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