Gaussian 09 GINC-KIMIK2070 CBGUSER 000032999 EM64L-G09RevD.01 2-May-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 112.08500000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.2,9.1/rA:23O1CCCCCCC3C2HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11751.inp" -scrdir="/scratch/" chk=000032999.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 000032999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 9 23 1.176 1.5304 1.5318 1.0966 1.0968 1.5286 1.0968 1.097 1.5319 1.0977 1.0977 1.5203 1.0962 1.0962 1.5002 1.0969 1.0975 1.0947 1.0948 1.0945 1.3013 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 20 20 21 6 6 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 9 23 23 111.2073 109.7364 109.6515 109.5781 109.374 107.2059 111.3374 109.6381 109.5212 109.6639 109.4643 107.1203 113.3031 109.1961 109.1156 109.093 109.3198 106.5939 111.4934 109.887 109.8361 109.0665 109.2334 107.2224 113.3822 109.2177 109.2431 108.1273 110.09 106.5454 111.0114 110.9949 110.2606 108.3088 108.0749 108.0838 124.7468 117.0687 118.1773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 1 1 9 9 8 8 19 19 -1 -2 180.0277 estimate D2E/DX2|estimate D2E/DX2 179.9918 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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 9 23 -178.352 60.1164 -57.1503 60.2435 -61.2881 -178.5548 -57.2611 -178.7927 63.9407 178.9031 57.0942 -59.0553 -59.6 178.5912 62.4416 57.6495 -64.1593 179.6911 178.6686 57.6185 -60.1053 -59.8148 179.1351 61.4113 57.4336 -63.6165 178.6597 179.0871 58.4442 -57.7306 -59.0464 -179.6893 64.1359 57.1595 -63.4835 -179.6582 -60.3394 60.1808 179.9209 61.1882 -178.2916 -58.5515 178.0842 -61.3956 58.3445 117.5831 -63.4161 -121.1594 57.8414 -5.1322 173.8686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3128 LenP2D= 10902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.68D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00343 0.00355 0.00385 0.00497 0.00709 0.01049 0.03469 0.03472 0.03525 0.03553 0.04048 0.04709 0.04813 0.04841 0.04876 0.05398 0.05543 0.05627 0.07898 0.08249 0.08416 0.08438 0.08450 0.09381 0.11715 0.12183 0.12262 0.12268 0.12289 0.12747 0.15319 0.15852 0.16000 0.16056 0.19275 0.21757 0.21913 0.22037 0.22087 0.24415 0.29181 0.29317 0.29516 0.29842 0.31277 0.33290 0.33771 0.33918 0.33952 0.34012 0.34023 0.34040 0.34052 0.34088 0.34104 0.34216 0.34272 0.34325 0.34755 0.35254 0.66967 0.97951 RFO step: Lambda=-1.02023929D-06. 1 2 3 0.00145616 0.00000370 0.00000000 0.00000289 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.29326 2.92106 2.92097 2.09825 2.09791 2.92143 2.09789 2.09760 2.92856 2.09345 2.09623 2.91809 2.09612 2.09619 2.89062 2.09588 2.09093 2.09079 2.09086 2.08916 2.51556 2.07309 1.97450 1.90683 1.90625 1.90883 1.90899 1.85461 1.97686 1.90839 1.90855 1.90574 1.90617 1.85411 1.96315 1.91918 1.91149 1.90422 1.90598 1.85673 1.97164 1.90500 1.90501 1.91193 1.91220 1.85436 1.96820 1.90564 1.91152 1.89722 1.92057 1.85728 1.93707 1.93708 1.94691 1.87771 1.88109 1.88116 2.16654 2.07161 2.04493 3.12867 3.14724 3.13741 1.00785 -1.01553 1.00662 -1.12294 3.13686 -1.01519 3.13843 1.11505 -3.13843 1.01874 -1.01562 -1.00875 -3.13477 1.11405 1.01571 -1.11030 3.13852 3.14106 1.00955 -1.01027 -1.01108 3.14059 1.12078 1.00949 -1.12202 3.14135 3.08705 0.97611 -1.05119 -1.06165 3.11061 1.08331 0.96110 -1.14983 3.10606 -1.04603 1.04111 3.13919 1.08159 -3.11445 -1.01638 3.10934 -1.08671 1.01137 2.04495 -1.08081 -2.12251 1.03492 -0.09494 3.06248 -0.00013 -0.00012 -0.00011 0.00005 0.00005 -0.00004 0.00004 0.00004 0.00000 0.00005 0.00003 -0.00013 0.00004 0.00004 -0.00005 0.00004 0.00005 0.00005 0.00005 0.00001 0.00007 0.00000 -0.00008 0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00014 0.00004 0.00004 0.00004 0.00005 -0.00002 -0.00012 0.00003 0.00003 0.00004 0.00003 -0.00002 -0.00009 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00001 0.00003 0.00003 -0.00013 0.00005 0.00007 0.00000 -0.00037 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00009 -0.00006 0.00010 -0.00006 0.00010 0.00023 -0.00006 -0.00007 0.00008 0.00009 -0.00012 0.00010 0.00009 -0.00006 0.00006 0.00011 -0.00021 0.00009 0.00008 -0.00016 0.00006 0.00007 0.00009 0.00009 0.00004 0.00002 0.00007 -0.00042 0.00007 0.00009 0.00012 0.00013 0.00004 -0.00018 -0.00002 0.00001 0.00006 0.00011 0.00004 -0.00026 0.00005 -0.00003 0.00014 0.00008 0.00003 -0.00033 0.00012 0.00013 0.00004 -0.00003 0.00010 -0.00019 0.00020 0.00018 -0.00038 0.00011 0.00008 -0.00004 -0.00007 -0.00030 0.00010 0.00018 0.00016 0.00032 -0.00017 -0.00023 0.00010 -0.00385 0.00035 0.00041 0.00038 0.00043 0.00049 0.00046 0.00030 0.00036 0.00033 0.00052 0.00049 0.00043 0.00041 0.00038 0.00033 0.00060 0.00056 0.00051 -0.00010 -0.00001 -0.00027 -0.00021 -0.00012 -0.00038 -0.00007 0.00002 -0.00024 -0.00023 0.00022 -0.00008 -0.00025 0.00021 -0.00010 -0.00009 0.00037 0.00006 -0.00018 -0.00013 -0.00017 -0.00022 -0.00017 -0.00021 -0.00010 -0.00005 -0.00009 -0.00319 0.00188 -0.00332 0.00175 -0.00338 0.00169 -0.00030 -0.00024 -0.00020 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00008 0.00002 -0.00007 -0.00007 -0.00002 -0.00002 0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00005 -0.00009 0.00029 -0.00006 -0.00002 -0.00008 -0.00012 -0.00002 -0.00024 0.00013 0.00008 0.00006 0.00001 -0.00004 -0.00012 0.00006 0.00008 0.00001 -0.00002 -0.00001 0.00010 -0.00003 -0.00003 -0.00002 0.00005 -0.00008 0.00003 -0.00012 -0.00017 0.00044 -0.00018 0.00000 0.00008 0.00014 0.00005 -0.00004 -0.00014 -0.00011 -0.00090 0.00042 0.00045 -0.00016 0.00108 -0.00092 -0.00094 -0.00101 -0.00097 -0.00099 -0.00106 -0.00089 -0.00091 -0.00098 -0.00078 -0.00076 -0.00083 -0.00072 -0.00070 -0.00077 -0.00086 -0.00084 -0.00091 0.00033 0.00031 0.00043 0.00039 0.00036 0.00049 0.00038 0.00036 0.00049 -0.00006 -0.00056 -0.00039 -0.00006 -0.00055 -0.00039 -0.00008 -0.00057 -0.00041 0.00030 0.00038 0.00038 0.00031 0.00040 0.00040 0.00024 0.00033 0.00032 0.00060 0.00366 0.00078 0.00384 0.00093 0.00399 -0.00007 -0.00029 -0.00028 0.00009 0.00008 -0.00007 0.00006 0.00006 0.00002 0.00007 0.00003 -0.00027 0.00007 0.00006 -0.00006 0.00006 0.00007 0.00007 0.00007 -0.00001 0.00007 -0.00002 -0.00013 0.00001 0.00006 0.00003 0.00001 0.00001 -0.00042 0.00011 0.00009 0.00012 0.00013 0.00000 -0.00037 0.00011 0.00006 0.00015 0.00006 0.00002 -0.00024 0.00010 0.00010 0.00002 0.00002 0.00002 -0.00015 0.00009 0.00001 0.00006 -0.00007 0.00007 0.00004 0.00007 -0.00025 0.00005 0.00004 0.00006 -0.00058 0.00024 0.00021 -0.00006 -0.00278 -0.00057 -0.00053 -0.00064 -0.00054 -0.00049 -0.00060 -0.00060 -0.00055 -0.00066 -0.00026 -0.00027 -0.00039 -0.00031 -0.00032 -0.00044 -0.00026 -0.00028 -0.00040 0.00023 0.00029 0.00017 0.00018 0.00024 0.00011 0.00031 0.00038 0.00025 -0.00030 -0.00033 -0.00048 -0.00031 -0.00034 -0.00049 -0.00016 -0.00020 -0.00034 0.00012 0.00026 0.00021 0.00010 0.00023 0.00018 0.00014 0.00028 0.00023 -0.00259 0.00554 -0.00254 0.00559 -0.00245 0.00568 2.29319 2.92077 2.92069 2.09834 2.09799 2.92136 2.09795 2.09766 2.92858 2.09352 2.09626 2.91781 2.09619 2.09626 2.89056 2.09594 2.09100 2.09086 2.09092 2.08914 2.51562 2.07307 1.97437 1.90684 1.90631 1.90886 1.90901 1.85462 1.97644 1.90850 1.90864 1.90586 1.90630 1.85411 1.96277 1.91929 1.91155 1.90437 1.90603 1.85675 1.97141 1.90510 1.90510 1.91195 1.91222 1.85438 1.96805 1.90573 1.91153 1.89728 1.92050 1.85736 1.93710 1.93715 1.94666 1.87776 1.88114 1.88122 2.16595 2.07185 2.04514 3.12860 3.14446 3.13683 1.00732 -1.01617 1.00608 -1.12344 3.13626 -1.01579 3.13788 1.11439 -3.13868 1.01847 -1.01602 -1.00906 -3.13509 1.11361 1.01545 -1.11058 3.13812 3.14129 1.00984 -1.01010 -1.01091 3.14083 1.12089 1.00980 -1.12164 -3.14159 3.08675 0.97578 -1.05166 -1.06196 3.11026 1.08282 0.96094 -1.15003 3.10571 -1.04591 1.04137 3.13939 1.08168 -3.11422 -1.01620 3.10948 -1.08643 1.01159 2.04236 -1.07527 -2.12505 1.04051 -0.09740 3.06816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000057 0.007807 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.816051e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 9 23 1.2135 1.5458 1.5457 1.1103 1.1102 1.546 1.1102 1.11 1.5497 1.1078 1.1093 1.5442 1.1092 1.1093 1.5297 1.1091 1.1065 1.1064 1.1064 1.1055 1.3312 1.097 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 20 20 21 6 6 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 9 23 23 113.1304 109.2534 109.2199 109.3676 109.3772 106.2611 113.2655 109.3427 109.352 109.1906 109.2157 106.2328 112.48 109.9612 109.5204 109.1038 109.2044 106.3828 112.9669 109.1484 109.1487 109.5454 109.5609 106.2472 112.7693 109.1852 109.5219 108.7027 110.0404 106.4144 110.9858 110.9867 111.5497 107.5846 107.7787 107.7828 124.1336 118.6946 117.1659 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A40 1 9 8 19 -1 179.2593 -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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 9 179.7603 57.7454 -58.1858 57.675 -64.3399 179.7289 -58.1664 179.8188 63.8876 -179.8187 58.3697 -58.1908 -57.7973 -179.6089 63.8306 58.196 -63.6156 179.8239 179.9694 57.843 -57.884 -57.9308 179.9427 64.2157 57.8394 -64.287 -180.014 176.8747 55.9272 -60.2285 -60.8279 178.2246 62.0689 55.0672 -65.8803 177.964 -59.9331 59.6515 179.8621 61.9705 -178.445 -58.2344 178.1518 -62.2637 57.947 117.167 -61.9259 -121.6108 59.2963 -5.4399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.2,9.1/rA:23O1CCCCCCC3C2HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3.127711 2.580322 3.093363 2.533733 4.457180 4.787455 0.000000 8.752380 2.807979 2.178408 4.248366 1.109258 5.267555 2.182189 6.648703 7.719611 2.577062 3.133951 2.532977 3.093491 4.794263 4.442769 1.774632 0.000000 4.334352 2.781533 4.229944 2.182064 5.247848 1.109090 6.656397 2.158223 3.234167 2.546442 3.097121 4.432892 4.771416 3.093321 2.547942 5.418377 5.123402 0.000000 3.496208 2.819732 4.259233 2.184480 5.292725 1.106474 6.694133 2.173503 2.658450 3.148600 2.592772 4.793111 4.449039 2.523559 3.096246 5.173084 5.472003 1.774239 0.000000 9.598520 4.284425 2.844297 5.316534 2.198264 6.720330 1.106398 7.854066 8.719850 4.813697 4.472059 3.167057 2.617487 5.214836 5.501633 2.547161 3.108453 7.048256 6.851486 0.000000 9.912225 4.283305 2.842130 5.312457 2.198303 6.716135 1.106434 7.830839 8.891193 4.472688 4.814144 2.615398 3.162696 5.504783 5.199772 3.108371 2.549364 6.821433 7.079993 1.785493 0.000000 10.568724 4.780573 3.539909 6.096598 2.204725 7.352563 1.105534 8.648065 9.619721 4.935717 4.939489 3.818533 3.819528 6.278535 6.266675 2.531195 2.529644 7.429584 7.474810 1.786977 1.787052 0.000000 3.202821 4.378705 5.427889 2.954468 6.824291 2.270407 7.964304 1.097033 2.075815 4.542482 4.905180 5.308086 5.625600 3.285190 2.724511 7.171460 6.925394 2.610581 3.151636 8.142801 7.923015 8.927993 0.000000 7.2651804 0.3771006 0.3738496 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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3108 LenP2D= 10835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.89D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.622449221772 -387.722532556980 -0.100083335209 -387.872937008678 -0.150404451698 -387.866496752145 0.006440256534 -387.893583424586 -0.027086672441 -387.902921361057 -0.009337936471 -387.903212283544 -0.000290922487 -387.903221845707 -0.000009562163 -387.903150497379 0.000071348328 -387.903150399093 0.000000098286 -387.903150551266 -0.000000152173 -387.903150573626 -0.000000022360 -387.903150578132 -0.000000004506 -387.903150578232 -0.000000000100 -387.903150578257 -0.000000000025 -387.903150578255 0.000000000002 -387.903150578 16 3.864064817881e+02 -1.717141025312e+03 5.353410412771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25687746. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.94914141e-01 -4.26133142e-01 -1.94402287e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052159979 0.036960533 0.023547094 0.005024172 0.003058344 -0.006861381 0.000680437 -0.005171997 0.009347777 0.000453337 0.000258458 0.001042285 -0.000390885 0.002638361 -0.004731374 -0.005620931 -0.000909724 0.006564120 -0.006569422 -0.000227980 0.001750269 -0.016455952 -0.015593510 -0.014084988 -0.022214843 -0.016556686 -0.012608838 -0.001479118 -0.007917138 0.001758203 -0.000015509 0.002299181 0.007705841 -0.000861459 -0.002327373 -0.007504082 0.000983016 0.007551991 -0.001503959 0.001307722 0.006494169 -0.001402119 -0.000052467 -0.002204566 -0.007279184 0.002174151 0.001597627 0.007599661 0.000132260 -0.007825054 0.001933214 -0.002047317 -0.007816483 0.002206205 0.000044886 0.001663542 0.005991417 0.000156046 0.007206806 -0.001355342 -0.001615354 -0.001772770 -0.006933982 -0.007946202 0.000223114 0.001996082 0.002153454 -0.001628843 -0.007176922 0.052159979 0.010398282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.909989348374 -387.910063147605 -0.000073799230 -387.910063338097 -0.000000190492 -387.909995274405 0.000068063692 -387.909993612397 0.000001662008 -387.909995386062 -0.000001773665 -387.909995448499 -0.000000062437 -387.909995451651 -0.000000003153 -387.909995451672 -0.000000000021 -387.909995451675 -0.000000000003 -387.909995452 10 3.857832524326e+02 -1.703605952034e+03 5.289587437507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686060. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.824150 -10.013214 -9.916804 -9.916321 -9.895475 -9.892068 -9.889850 -9.888999 -9.880517 -1.017182 -0.743024 -0.718080 -0.682059 -0.632802 -0.574173 -0.525407 -0.514765 -0.472700 -0.433661 -0.421192 -0.409203 -0.394673 -0.383840 -0.375693 -0.362922 -0.349948 -0.341026 -0.334735 -0.311618 -0.303212 -0.286354 -0.284192 -0.275993 -0.275421 -0.194076 -0.082565 0.019614 0.069322 0.083538 0.088188 0.104177 0.109558 0.130005 0.141867 0.147511 0.151163 0.152978 0.170220 0.173831 0.178661 0.182929 0.188860 0.194071 0.196110 0.226086 0.232778 0.240267 0.247025 0.261923 0.270775 0.274680 0.282844 0.302007 0.308900 0.310593 0.315054 0.331768 0.340465 0.361982 0.363376 0.367107 0.396738 0.415589 0.435244 0.444380 0.457168 0.483959 0.491907 0.505630 0.514278 0.544951 0.586464 0.667956 0.706498 0.755547 0.805375 0.825347 0.837672 0.883105 0.894342 0.944927 0.966610 0.988650 0.998445 1.004550 1.012935 1.071636 1.083151 1.095314 1.140775 1.149781 1.157163 1.180520 1.196757 1.235267 1.296590 1.349315 1.487985 1.566824 22.349505 22.496311 22.567111 22.610191 22.646573 22.663402 22.672410 22.681796 41.439062 29.117026 15.951873 15.956877 15.958639 15.958161 15.958196 15.959013 15.958290 15.957736 2.810774 1.429249 1.415820 1.461196 1.480776 1.479809 1.344990 1.190354 1.479237 1.687239 1.196031 1.501332 1.066934 1.345232 1.335209 1.429281 1.089542 1.351539 1.333288 1.083745 1.193521 1.072375 1.201092 1.019338 1.444688 1.673224 2.062173 1.953915 1.434819 0.990518 1.000003 1.012164 1.087569 1.217079 1.170711 0.797938 1.123105 1.208699 1.155331 0.942486 1.321318 0.998813 1.207473 1.135447 1.122118 1.330611 1.457416 1.475412 1.445103 1.400846 1.300719 1.292826 1.564371 1.128801 1.441612 1.289817 1.319403 1.700524 1.702067 1.726722 1.715182 1.802485 1.456611 2.093499 1.832737 1.923615 2.171909 2.243009 1.724856 2.482753 1.194903 2.280683 2.060579 1.681216 2.404902 2.539022 2.750448 3.902237 3.136858 3.035709 3.146071 3.102728 3.120020 2.472136 2.984191 3.049401 3.080018 2.484920 2.572222 2.654434 2.601782 2.547804 2.534149 2.601369 2.683642 2.674868 2.795178 2.670071 2.792413 4.921530 57.394166 57.415147 57.415121 57.407644 57.391397 57.379145 57.388533 57.379332 105.847067 3.857832524326D+02 PT482.400S Tue May 2 23:50:59 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 O C C C C C C C C H H H H H H H H H H H H H H -0.097945 -0.381804 -0.359429 -0.367893 -0.368721 -0.442811 -0.701303 -0.347285 0.123058 0.198121 0.199350 0.196255 0.195345 0.216608 0.200729 0.201597 0.201656 0.216605 0.215605 0.212242 0.211738 0.218176 0.260106 0.00000 -9.89207 -9.88985 -9.88900 -9.88052 -1.01718 -0.74302 -0.71808 -0.68206 -0.63280 -0.57417 -0.52541 -0.51477 -0.47270 -0.43366 -0.42119 -0.40920 -0.39467 -0.38384 -0.37569 -0.36292 -0.34995 -0.34103 -0.33473 -0.31162 -0.30321 -0.28635 -0.28419 -0.27599 -0.27542 -0.19408 -0.08257 0.01961 0.06932 0.08354 0.08819 0.10418 0.10956 0.13000 0.14187 0.14751 0.15116 0.15298 0.17022 0.17383 0.17866 0.18293 0.18886 0.19407 0.19611 0.22609 0.23278 0.24027 0.24702 0.26192 0.27078 0.27468 0.28284 0.30201 0.30890 0.31059 0.31505 0.33177 0.34046 0.36198 0.36338 0.36711 0.39674 0.41559 0.43524 0.44438 0.45717 0.48396 0.49191 0.50563 0.51428 0.54495 0.58646 0.66796 0.70650 0.75555 0.80537 0.82535 0.83767 0.88310 0.89434 0.94493 0.96661 0.98865 0.99844 1.00455 1.01294 1.07164 1.08315 1.09531 1.14077 1.14978 1.15716 1.18052 1.19676 1.23527 1.29659 1.34932 1.48799 1.56682 22.34951 22.49631 22.56711 22.61019 22.64657 22.66340 22.67241 22.68180 41.43906 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 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 -18.82415 -10.01321 -9.91680 -9.91632 -9.89548 -9.89207 -9.88985 -9.88900 -9.88052 -1.01718 -0.74302 -0.71808 -0.68206 -0.63280 -0.57417 -0.52541 -0.51477 -0.47270 -0.43366 -0.42119 -0.40920 -0.39467 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0.70437 0.84279 0.25977 0.94146 0.12245 -0.12411 0.74502 0.91581 0.17988 0.77971 1.83236 0.28237 1.47313 -0.79384 1.12489 1.24845 1.89040 0.02398 0.62545 -1.01121 -0.30561 -0.28187 -1.13512 0.20795 -0.29944 0.61742 -0.46122 -1.07536 1.06330 0.31215 -0.39928 0.11341 1.11472 -0.27964 0.08414 -0.36252 0.31699 0.02486 -0.32818 -0.64858 -0.57771 0.54010 3.83921 -1.45791 -0.28542 0.69083 -0.11310 0.01316 -0.03318 -0.05513 0.06215 0.03738 -0.01113 0.02455 0.03567 1 O 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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13261 0.85904 0.99608 0.82707 1.09042 1.20015 1.06379 0.26371 0.35161 0.33836 1.17431 0.81423 0.72421 0.61823 0.85887 0.90492 0.88866 0.04690 0.17352 0.15852 1.17432 0.81424 0.72516 0.61190 0.85788 0.90419 0.88738 0.04166 0.18215 0.15313 1.17433 0.81422 0.72673 0.61146 0.85004 0.90887 0.88888 0.03241 0.20559 0.15161 1.17431 0.81429 0.72472 0.60651 0.85343 0.90566 0.88983 0.05088 0.17673 0.15796 1.17432 0.81422 0.72825 0.65320 0.83041 0.92297 0.89394 0.07259 0.19424 0.14463 1.17426 0.81436 0.72497 0.68450 0.88582 0.90805 0.90520 0.17148 0.21629 0.20945 1.17418 0.81441 0.72435 0.45779 0.85896 0.90179 0.90818 0.08150 0.25079 0.15041 1.17476 0.81380 0.81223 0.25618 0.85937 0.88625 0.68775 0.09929 0.14884 0.14279 0.51318 0.29845 0.51355 0.29387 0.51340 0.29840 0.51332 0.29596 0.51313 0.27203 0.51388 0.28940 0.51408 0.29029 0.51410 0.29113 0.51116 0.27550 0.51289 0.27142 0.51087 0.27864 0.51090 0.27928 0.51129 0.27242 0.49865 0.24632 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 O C C C C C C C C H H H H H H H H H H H H H H -0.122857 -0.362370 -0.352017 -0.364135 -0.354321 -0.428769 -0.694392 -0.322369 0.118749 0.188367 0.192574 0.188199 0.190720 0.214835 0.196718 0.195631 0.194770 0.213340 0.215691 0.210496 0.209815 0.216296 0.255029 0.00000 -8.83442890e-01 -4.22429991e-01 -2.12389286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2455 -1.0737 -0.5398 2.5469 -70.6833 -57.2020 -55.0351 -3.7920 -3.3809 1.1244 -9.7098 3.7715 5.9384 -3.7920 -3.3809 1.1244 -28.8431 3.8650 0.2150 8.1801 -18.8593 -13.9037 19.2822 -0.5028 -0.2753 -0.0157 -3935.8075 -174.9876 -149.7752 -43.4767 -87.8783 32.7954 1.6225 1.6324 11.0311 -644.5046 -596.9171 -56.6153 3.4861 -1.7202 8.7411 0 -387.9099955 7.937E-9 7.001E-5 -7.2190138,2.8039885,4.4150253,-2.8192599,-2.5135884,0.8359775 C01 [X(C8H14O1)] -0.8834429 -0.42243 -0.2123893 @ -0.000177828 0.000096029 -0.000108081 -0.000007549 0.000006863 -0.000018432 0.000046305 0.000020561 -0.000044121 -0.000085626 0.000029072 -0.000015098 -0.000030176 -0.000012297 0.000020222 -0.000042134 0.000106924 0.000001294 0.000121068 -0.000029455 0.000012236 -0.000023513 -0.000240133 -0.000054863 0.000234067 -0.000121735 0.000232957 -0.000013944 -0.000051788 -0.000005162 0.000009838 0.000010558 0.000047071 0.000002173 0.000000552 -0.000038319 0.000011848 0.000039453 0.000002434 -0.000004884 0.000047086 -0.000010615 -0.000005238 -0.000004002 -0.000035070 -0.000008093 0.000011398 0.000042518 -0.000017675 -0.000040406 -0.000006898 0.000029241 -0.000049643 -0.000002400 0.000003497 0.000031458 0.000034491 0.000010890 0.000049175 0.000010266 -0.000003933 -0.000013541 -0.000038556 0.000021581 -0.000023942 0.000039959 -0.000069913 0.000137813 -0.000065834 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.2,9.1/rA:23O1CCCCCCC3C2HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000032999 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.2,9.1/rA:23O1CCCCCCC3C2HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1246.inp" -scrdir="/scratch/" chk=000032999-Freq.chk nprocshared=4 mem=3GB #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 000032999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000242 0.000068 0.119803 0.032090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.462104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.9539574931 118 272 118 35 35 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 23 23 23 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 0 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.2,9.1/rA:23O1CCCCCCC3C2HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.953654 0.000000 7.134151 1.545760 0.000000 4.674841 1.545712 2.579874 0.000000 8.437740 2.582085 1.545956 3.963924 0.000000 3.625507 2.573464 3.959789 1.549727 5.155520 0.000000 9.654009 3.960869 2.576333 5.156197 1.544185 6.499160 0.000000 2.544658 3.939570 5.143563 2.564449 6.486778 1.529652 7.719615 0.000000 1.213541 4.935895 6.136328 3.601028 7.466166 2.529235 8.694863 1.331176 0.000000 6.397482 1.110346 2.180402 2.181840 2.808369 2.798490 4.248455 4.208119 5.317827 0.000000 5.894660 1.110166 2.179832 2.181829 2.811620 2.801731 4.250028 4.242649 5.019508 1.776420 0.000000 7.428933 2.181418 1.110157 2.807529 2.179618 4.249427 2.802690 5.251427 6.357629 2.538042 3.096090 0.000000 7.004311 2.181422 1.110000 2.811067 2.179828 4.253673 2.802306 5.282648 6.113973 3.096502 2.534431 1.775807 0.000000 4.456383 2.187598 2.821153 1.107803 4.265174 2.180053 5.287992 2.813773 3.543747 3.101080 2.542861 3.141240 2.597353 0.000000 5.110890 2.183019 2.813449 1.109276 4.254866 2.182450 5.277741 2.770880 3.963503 2.538449 3.098333 2.584391 3.140405 1.775085 0.000000 8.395074 2.807637 2.178376 4.250617 1.109221 5.270702 2.181961 6.673244 7.520214 3.127711 2.580321 3.093363 2.533733 4.457180 4.787456 0.000000 8.752381 2.807980 2.178409 4.248367 1.109259 5.267555 2.182189 6.648704 7.719612 2.577062 3.133951 2.532977 3.093491 4.794263 4.442770 1.774632 0.000000 4.334352 2.781534 4.229945 2.182064 5.247848 1.109090 6.656398 2.158222 3.234167 2.546443 3.097121 4.432892 4.771416 3.093321 2.547943 5.418377 5.123402 0.000000 3.496209 2.819732 4.259233 2.184480 5.292725 1.106474 6.694133 2.173503 2.658450 3.148600 2.592773 4.793110 4.449038 2.523559 3.096246 5.173083 5.472003 1.774238 0.000000 9.598520 4.284425 2.844296 5.316534 2.198264 6.720329 1.106399 7.854065 8.719850 4.813696 4.472058 3.167057 2.617487 5.214835 5.501633 2.547161 3.108454 7.048256 6.851485 0.000000 9.912225 4.283305 2.842130 5.312457 2.198303 6.716135 1.106435 7.830839 8.891193 4.472687 4.814144 2.615398 3.162696 5.504783 5.199772 3.108372 2.549365 6.821434 7.079993 1.785494 0.000000 10.568724 4.780573 3.539908 6.096598 2.204725 7.352563 1.105533 8.648064 9.619721 4.935717 4.939488 3.818533 3.819529 6.278535 6.266675 2.531195 2.529644 7.429584 7.474810 1.786977 1.787053 0.000000 3.202821 4.378705 5.427890 2.954469 6.824291 2.270408 7.964304 1.097034 2.075815 4.542483 4.905180 5.308086 5.625600 3.285191 2.724511 7.171460 6.925395 2.610582 3.151636 8.142801 7.923015 8.927993 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.2,9.1/rA:23O1CCCCCCC3C2HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 7.2651826 0.3771006 0.3738496 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= 3403 NPrTT= 16884 LenC2= 3108 LenP2D= 10835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.89D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.645528873144 -387.738340989458 -0.092812116314 -387.881422829888 -0.143081840430 -387.885021248555 -0.003598418666 -387.903969580743 -0.018948332189 -387.909474183830 -0.005504603086 -387.910014464128 -0.000540280299 -387.910019303330 -0.000004839201 -387.909998997091 0.000020306239 -387.909998956756 0.000000040335 -387.909999019213 -0.000000062458 -387.909999034084 -0.000000014870 -387.909999036290 -0.000000002206 -387.909999036454 -0.000000000164 -387.909999036475 -0.000000000022 -387.909999036485 -0.000000000010 -387.909999036 16 3.857832299297e+02 -1.703605871557e+03 5.289586850974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686260. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25681779. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 1.42D+02 7.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 9.34D+01 3.32D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 3.03D-01 7.52D-02. 68 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 4.34D-05 1.03D-03. 30 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 2.55D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 1.49D-13 6.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.894 -9.921 73.478 -5.747 3.228 72.864 182.148 -37.796 131.362 -24.236 17.704 126.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479.800S Tue May 2 23:53:03 2017 -18.82415 -10.01322 -9.91681 -9.91632 -9.89548 -9.89207 -9.88985 -9.88900 -9.88052 -1.01718 -0.74303 -0.71808 -0.68206 -0.63280 -0.57417 -0.52541 -0.51477 -0.47270 -0.43366 -0.42119 -0.40921 -0.39467 -0.38384 -0.37569 -0.36292 -0.34995 -0.34103 -0.33474 -0.31162 -0.30321 -0.28635 -0.28419 -0.27599 -0.27542 -0.19408 -0.08257 0.01961 0.06931 0.08354 0.08818 0.10417 0.10955 0.13000 0.14186 0.14750 0.15116 0.15297 0.17021 0.17383 0.17866 0.18293 0.18886 0.19407 0.19611 0.22608 0.23278 0.24026 0.24702 0.26191 0.27077 0.27468 0.28284 0.30201 0.30890 0.31058 0.31505 0.33177 0.34045 0.36198 0.36338 0.36710 0.39673 0.41558 0.43523 0.44437 0.45716 0.48396 0.49191 0.50563 0.51428 0.54494 0.58646 0.66795 0.70649 0.75555 0.80538 0.82535 0.83767 0.88310 0.89434 0.94493 0.96661 0.98865 0.99845 1.00455 1.01294 1.07164 1.08315 1.09531 1.14078 1.14978 1.15716 1.18052 1.19676 1.23527 1.29659 1.34931 1.48799 1.56682 22.34950 22.49631 22.56711 22.61019 22.64658 22.66340 22.67241 22.68180 41.43906 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 O C C C C C C C C H H H H H H H H H H H H H H -0.122855 -0.362399 -0.352057 -0.364117 -0.354295 -0.428837 -0.694423 -0.322393 0.118754 0.188371 0.192594 0.188219 0.190727 0.214832 0.196729 0.195633 0.194765 0.213370 0.215721 0.210505 0.209825 0.216299 0.255032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.122855 0.018566 0.026889 0.047444 0.036104 0.000254 -0.057794 -0.067360 0.118754 0.00000 -8.78103135e-01 4.05208684e-01 2.62250094e-01 1.24894476e+02 -9.92060928e+00 7.34776738e+01 -5.74676026e+00 3.22819847e+00 7.28636004e+01 -7.7225 -0.0003 0.0006 0.0006 2.0115 15.9988 30.2758 45.0593 71.9005 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 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