Gaussian 09 GINC-KIMIK2066 CBGUSER 000147859 EM64L-G09RevD.01 23-Jul-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 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,10,11,8,7,12,9,6,5,3,4,2,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s9;s9;s5;s10s12;s11s12;s6;s7;s7;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29744.inp" -scrdir="/scratch/" chk=000147859.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 000147859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 R23 R24 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 6 7 8 9 5 5 12 7 8 15 16 17 18 19 10 11 13 20 14 21 13 14 22 23 1.4296 1.4335 1.4269 1.3611 1.254 1.2542 1.4201 1.4963 1.4902 1.0804 1.0823 1.0822 1.0974 1.0968 1.3949 1.3947 1.3949 1.0867 1.3949 1.0859 1.3948 1.3949 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 1 1 7 7 8 1 1 6 6 16 2 2 2 6 6 18 2 2 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 2 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 4 12 12 8 15 8 15 15 16 17 16 17 17 6 18 19 18 19 19 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 117.0655 122.5453 118.7393 118.7154 113.4523 119.3116 120.0222 118.9359 114.7703 117.4506 117.4197 119.1828 118.146 114.7791 109.5048 111.8477 108.6332 107.066 110.917 108.8812 119.9997 119.9988 120.0014 120.0017 120.2922 119.7062 120.0021 122.346 117.6298 119.9867 120.0093 120.0039 119.9944 117.9439 122.0617 119.9965 117.9843 122.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 9 8 8 3 3 4 4 8 8 15 15 1 1 1 7 7 7 15 15 15 2 2 11 11 2 2 10 10 9 9 20 20 9 9 21 21 5 5 14 14 5 5 13 13 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 9 9 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 6 18 19 10 11 13 14 13 14 16 17 16 17 2 18 19 2 18 19 2 18 19 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 -150.6629 -32.144 88.0628 150.0002 -30.0689 0.0107 179.8899 179.9699 -0.1509 5.3118 152.7931 -145.4274 2.054 -126.4496 112.1027 -6.5649 -60.3325 178.2198 59.5522 91.5611 -29.8867 -148.5543 179.9403 -0.0746 0.0094 179.9945 -179.9266 -1.6736 0.0043 178.2573 -0.0185 179.9736 179.9964 -0.0115 -0.009 179.6589 -178.3432 1.3247 179.8929 -0.0988 0.0137 -179.978 -179.8792 0.4667 0.0 -179.6541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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= 5253 NPrTT= 27349 LenC2= 4649 LenP2D= 15999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.81D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00417 0.01420 0.01939 0.02000 0.02154 0.02157 0.02157 0.02157 0.02159 0.02159 0.02171 0.02248 0.02368 0.03141 0.04411 0.05832 0.05895 0.10180 0.11003 0.12840 0.13905 0.15093 0.15608 0.15977 0.16007 0.16019 0.16065 0.16175 0.19656 0.21790 0.21913 0.22931 0.22960 0.23622 0.24999 0.25001 0.25455 0.27522 0.30816 0.32017 0.33995 0.34038 0.34360 0.35162 0.35180 0.35224 0.35330 0.35611 0.35758 0.35862 0.36442 0.41163 0.42244 0.42536 0.43090 0.46410 0.46450 0.46863 0.48934 0.55335 0.76785 0.81737 RFO step: Lambda=-9.74541752D-08. 1 2 0.00065167 0.00000031 0.00000033 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.85131 2.86196 2.79516 2.63368 2.44513 2.44557 2.78627 2.82657 2.85778 2.07270 2.07306 2.07068 2.09382 2.09275 2.68614 2.68565 2.64720 2.06654 2.65877 2.06569 2.67727 2.66715 2.06516 2.06587 2.06118 2.16126 2.05998 2.06194 1.97905 1.99757 2.11094 2.07503 2.02069 2.00181 2.00316 2.08168 2.08207 2.02650 1.85790 1.91422 1.92771 1.93110 1.92633 1.90630 2.00926 2.17051 2.10342 2.09487 2.06970 2.11862 2.08487 2.11682 2.08148 2.08089 2.08091 2.12139 2.07729 2.12287 2.08302 2.08454 2.11875 2.07989 -3.11448 -1.02471 1.07724 3.12050 -0.02313 0.00021 -3.14056 -3.14147 0.00094 0.03859 2.71327 -2.67550 -0.00083 -2.85673 1.34767 -0.76437 -1.66013 2.54427 0.43223 1.06654 -1.01224 -3.12428 3.13869 -0.00263 -0.00095 3.14091 -3.13885 -0.00022 0.00060 3.13922 0.00100 3.14151 -3.14087 -0.00036 -0.00031 3.14112 -3.13900 0.00244 -3.14148 0.00116 -0.00073 -3.14127 3.14114 -0.00030 0.00039 -3.14105 0.00005 -0.00002 0.00007 -0.00001 -0.00008 -0.00008 -0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00002 0.00018 -0.00001 -0.00020 -0.00021 -0.00020 0.00012 -0.00016 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00017 0.00013 -0.00006 -0.00007 -0.00010 -0.00019 0.00003 -0.00007 0.00017 -0.00027 -0.00012 0.00001 0.00000 0.00017 0.00018 -0.00016 -0.00009 0.00000 -0.00005 0.00012 0.00005 0.00003 -0.00008 0.00003 0.00003 -0.00006 0.00003 0.00022 -0.00025 0.00006 0.00011 -0.00016 0.00010 -0.00022 0.00012 0.00008 -0.00025 0.00016 -0.00069 -0.00068 -0.00069 -0.00026 -0.00029 0.00020 0.00015 0.00011 0.00006 -0.00016 0.00029 -0.00054 -0.00009 0.00122 0.00131 0.00120 0.00113 0.00121 0.00110 0.00144 0.00153 0.00142 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00008 -0.00001 0.00005 -0.00006 0.00000 -0.00007 -0.00001 0.00004 -0.00007 -0.00002 -0.00013 0.00004 -0.00002 0.00009 0.00003 -0.00003 0.00008 -0.00008 0.00003 0.00013 -0.00006 0.00011 -0.00001 0.00003 0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00009 -0.00001 0.00000 0.00001 -0.00014 0.00004 -0.00010 -0.00006 0.00019 0.00003 -0.00021 0.00002 0.00005 0.00001 -0.00006 0.00000 0.00000 0.00014 -0.00005 -0.00003 -0.00002 0.00010 -0.00008 0.00006 0.00006 -0.00012 0.00001 0.00006 -0.00008 0.00003 0.00002 -0.00005 0.00001 -0.00007 0.00007 0.00005 -0.00013 0.00008 0.00024 0.00037 0.00034 -0.00003 0.00007 0.00012 0.00012 0.00012 0.00013 0.00022 0.00042 0.00010 0.00030 0.00006 0.00002 0.00000 -0.00010 -0.00014 -0.00016 -0.00004 -0.00009 -0.00011 -0.00006 -0.00003 -0.00016 -0.00013 0.00004 0.00010 0.00015 0.00021 0.00009 0.00006 0.00006 0.00003 -0.00007 0.00010 -0.00013 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00016 0.00001 -0.00016 0.00027 -0.00005 0.00029 -0.00002 -0.00017 -0.00018 -0.00016 0.00016 -0.00016 -0.00003 -0.00003 -0.00003 -0.00001 -0.00005 0.00001 -0.00004 -0.00002 0.00000 0.00006 -0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00007 0.00011 -0.00006 -0.00005 -0.00024 -0.00016 -0.00008 -0.00014 0.00037 -0.00024 -0.00033 0.00003 0.00005 0.00018 0.00012 -0.00017 -0.00009 0.00014 -0.00011 0.00009 0.00004 0.00013 -0.00017 0.00009 0.00010 -0.00018 0.00005 0.00028 -0.00033 0.00009 0.00013 -0.00021 0.00011 -0.00029 0.00019 0.00014 -0.00038 0.00024 -0.00046 -0.00031 -0.00036 -0.00029 -0.00022 0.00031 0.00027 0.00023 0.00019 0.00006 0.00071 -0.00044 0.00021 0.00129 0.00133 0.00120 0.00103 0.00107 0.00094 0.00140 0.00144 0.00131 -0.00007 -0.00003 -0.00014 -0.00010 0.00006 0.00018 0.00014 0.00026 0.00003 0.00006 -0.00001 0.00002 -0.00003 0.00003 -0.00015 -0.00009 0.00003 0.00000 0.00008 0.00005 -0.00003 -0.00009 -0.00008 -0.00013 2.85158 2.86191 2.79545 2.63367 2.44496 2.44539 2.78611 2.82672 2.85761 2.07266 2.07303 2.07065 2.09380 2.09270 2.68615 2.68561 2.64718 2.06654 2.65882 2.06568 2.67727 2.66709 2.06517 2.06588 2.06110 2.16137 2.05992 2.06189 1.97881 1.99742 2.11086 2.07489 2.02105 2.00158 2.00283 2.08171 2.08212 2.02668 1.85802 1.91406 1.92763 1.93125 1.92623 1.90639 2.00929 2.17064 2.10325 2.09495 2.06980 2.11843 2.08492 2.11710 2.08116 2.08097 2.08103 2.12118 2.07739 2.12258 2.08321 2.08468 2.11837 2.08014 -3.11494 -1.02501 1.07688 3.12022 -0.02335 0.00053 -3.14029 -3.14124 0.00113 0.03865 2.71398 -2.67594 -0.00061 -2.85545 1.34900 -0.76318 -1.65911 2.54534 0.43316 1.06794 -1.01079 -3.12297 3.13862 -0.00267 -0.00109 3.14082 -3.13879 -0.00004 0.00073 3.13948 0.00103 3.14157 -3.14088 -0.00034 -0.00034 3.14115 -3.13915 0.00234 -3.14145 0.00116 -0.00066 -3.14122 3.14111 -0.00039 0.00031 -3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.002752 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.379803e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 6 7 8 9 5 5 12 7 8 15 16 17 18 19 10 11 13 20 14 21 13 14 22 23 1.5088 1.5145 1.4791 1.3937 1.2939 1.2941 1.4744 1.4958 1.5123 1.0968 1.097 1.0958 1.108 1.1074 1.4214 1.4212 1.4008 1.0936 1.407 1.0931 1.4167 1.4114 1.0928 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 1 1 7 7 8 1 1 6 6 16 2 2 2 6 6 18 2 2 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 2 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 4 12 12 8 15 8 15 15 16 17 16 17 17 6 18 19 18 19 19 10 11 11 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 118.0967 123.8311 118.0284 118.1406 113.391 114.4525 120.9478 118.8902 115.7769 114.6954 114.7724 119.2715 119.2938 116.11 106.4498 109.6768 110.4499 110.6441 110.3707 109.2232 115.1219 124.3612 120.5169 120.027 118.5853 121.3877 119.4545 121.285 119.2603 119.2262 119.2271 121.5467 119.0197 121.6318 119.3485 119.4353 121.3956 119.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 9 8 8 3 3 4 4 8 8 15 15 1 1 1 7 7 7 15 15 15 2 2 11 11 2 2 10 10 9 9 20 20 9 9 21 21 5 5 14 14 5 5 13 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 8 8 9 9 12 12 12 12 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 6 18 19 10 11 13 14 13 14 16 17 16 17 2 18 19 2 18 19 2 18 19 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 -178.4465 -58.7115 61.7214 178.7917 -1.3252 0.0122 -179.9407 -179.9931 0.054 2.2112 155.4587 -153.2948 -0.0473 -163.6787 77.216 -43.7953 -95.1187 145.776 24.7647 61.1085 -57.9969 -179.0081 179.8336 -0.1509 -0.0544 179.9611 -179.843 -0.0129 0.0342 179.8643 0.0574 179.9954 -179.9586 -0.0205 -0.018 179.9731 -179.8516 0.1395 -179.9938 0.0667 -0.0421 -179.9815 179.974 -0.0173 0.0223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:13,14,10,11,8,7,12,9,6,5,3,4,2,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s9;s9;s5;s10s12;s11s12;s6;s7;s7;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.471907 0.000000 9.612308 6.270835 0.000000 9.271577 6.270805 2.199517 0.000000 8.786369 5.570848 1.253999 1.254240 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.85903 0.97320 0.93787 1.12994 1.02627 1.21060 0.33139 0.27937 0.37195 1.13221 0.85945 0.93910 0.88614 1.01352 1.19631 1.26556 0.17819 0.33262 0.42933 1.13266 0.85890 0.98442 0.91964 1.22368 1.05577 1.04421 0.36185 0.26428 0.36301 1.13266 0.85890 0.98432 0.91955 1.30728 0.96636 1.05032 0.40841 0.21377 0.36651 1.15952 0.83051 0.89780 0.58079 1.02831 0.96231 0.98244 0.17382 0.05154 0.30367 1.17427 0.81404 0.76546 0.48603 0.80685 0.86416 0.94949 -0.00165 0.07181 0.14416 1.17429 0.81425 0.76740 0.58347 0.90646 0.77306 0.95800 0.14491 0.06676 0.16640 1.17431 0.81411 0.75145 0.61236 0.86787 0.82101 0.95078 0.06350 0.09990 0.19588 1.17441 0.81395 0.78404 0.25779 0.78906 0.97435 0.79903 -0.04036 -0.09376 0.17517 1.17431 0.81409 0.74992 0.54334 0.92198 0.94118 0.78569 0.02415 0.14993 0.23476 1.17427 0.81410 0.74872 0.52431 0.93393 0.92939 0.79888 0.02595 0.11216 0.26738 1.17425 0.81400 0.76791 0.30478 0.80173 0.96090 0.87280 -0.05794 -0.23757 0.21584 1.17436 0.81405 0.75729 0.54064 0.93936 0.94537 0.74244 0.10722 0.11368 0.21056 1.17436 0.81399 0.75451 0.56495 0.92996 0.95800 0.73890 0.10978 0.13311 0.20307 0.52408 0.22321 0.51842 0.24890 0.51960 0.25414 0.51797 0.25233 0.51508 0.24269 0.51335 0.22141 0.51815 0.21504 0.51010 0.19749 0.51046 0.20047 5.0694 1.0636 0.4605 5.2002 -114.5676 -76.5979 -78.8018 4.9338 2.9898 0.5544 -24.5785 13.3912 11.1873 4.9338 2.9898 0.5544 83.7488 6.8880 2.3446 0.6600 59.7637 -3.5887 0.7287 -0.9774 -1.4203 0.7731 -5895.7405 -435.8995 -123.4430 265.5050 31.9779 -17.3055 4.4032 2.5533 -3.0644 -940.6366 -769.7647 -105.5258 -3.7337 0.0544 1.2010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:13,14,10,11,8,7,12,9,6,5,3,4,2,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s9;s9;s5;s10s12;s11s12;s6;s7;s7;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755336 0.000000 9.935142 6.354884 0.000000 9.511409 6.397224 2.283317 0.000000 9.060964 5.663974 1.293909 1.294140 0.000000 1.508847 2.396174 8.720752 8.536454 7.946248 0.000000 1.514482 3.357753 9.560540 9.416856 8.817594 1.495755 0.000000 2.524944 1.479134 7.428395 7.074464 6.562258 1.512272 2.617391 0.000000 4.952042 1.393685 5.014136 5.015339 4.273862 3.708489 4.640538 2.464127 0.000000 6.124830 2.375909 4.175972 4.804079 3.773554 4.759622 5.596868 3.738061 1.421443 0.000000 5.341875 2.489568 4.808303 4.181986 3.778678 4.377020 5.320277 2.895563 1.421184 2.468173 0.000000 7.623143 4.189934 2.375103 2.376684 1.474432 6.478980 7.364155 5.116203 2.799430 2.427974 2.433794 0.000000 7.373593 3.672937 2.775790 3.655398 2.494188 6.067691 6.908196 4.906717 2.444520 1.400838 2.844122 1.416749 0.000000 6.740888 3.748506 3.649245 2.775420 2.489617 5.775520 6.689534 4.301723 2.442495 2.834829 1.406959 1.411396 2.468109 0.000000 2.202210 2.726345 8.962056 8.936992 8.270762 1.096824 2.241772 2.220950 4.052114 4.926808 4.871375 6.807540 6.267574 6.227174 0.000000 2.210282 3.480959 9.303943 9.104651 8.545907 2.246178 1.097014 2.830661 4.580648 5.531158 5.153474 7.138035 6.754841 6.452412 3.169217 0.000000 2.210213 4.111569 10.323374 10.338719 9.663381 2.245401 1.095755 3.569891 5.452844 6.253941 6.274692 8.203472 7.611838 7.632623 2.561810 1.860688 0.000000 2.935481 2.125834 7.452949 6.908470 6.510949 2.167056 3.472811 1.108000 2.749672 4.068450 2.840054 5.123437 5.094417 4.180991 2.574680 3.804222 4.385944 0.000000 2.674693 2.135152 7.500346 6.952117 6.556740 2.163172 2.723509 1.107435 2.782466 4.106531 2.873635 5.167788 5.138090 4.220221 3.121406 2.529318 3.797291 1.806122 0.000000 6.189010 2.554229 4.856408 5.786324 4.670841 4.740754 5.481760 4.031123 2.168845 1.093568 3.447002 3.432585 2.180357 3.927953 4.757125 5.501111 5.966567 4.495835 4.529248 0.000000 4.795579 2.783857 5.770389 4.827563 4.650559 4.093707 5.023732 2.590380 2.197302 3.465193 1.093116 3.421596 3.937200 2.162842 4.707018 4.858888 6.054157 2.354192 2.372160 4.355395 0.000000 8.300334 4.556982 2.431803 3.978251 2.693087 6.941353 7.734183 5.880723 3.446932 2.182295 3.936554 2.172362 1.092837 3.447626 7.062391 7.586350 8.353698 6.104646 6.149430 2.543546 5.029524 0.000000 7.296375 4.664603 3.969506 2.426596 2.684765 6.490203 7.390015 4.981492 3.445133 3.927591 2.185674 2.165913 3.447556 1.093209 7.000494 7.110055 8.387813 4.733695 4.769477 5.020909 2.510836 4.331731 0.000000 2.7302824 0.2341921 0.2194907 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= 154 154 154 154 154 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 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= 5253 NPrTT= 27349 LenC2= 4611 LenP2D= 15765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.679793788968 -702.784626458423 -0.104832669455 -702.946445484361 -0.161819025937 -702.962540867261 -0.016095382901 -702.968913085884 -0.006372218622 -702.969947726475 -0.001034640591 -702.971651552073 -0.001703825598 -702.971768953762 -0.000117401689 -702.971773476058 -0.000004522297 -702.971861042230 -0.000087566172 -702.971861234256 -0.000000192025 -702.971861190742 0.000000043513 -702.971861234747 -0.000000044005 -702.971861311562 -0.000000076816 -702.971861312324 -0.000000000762 -702.971861312381 -0.000000000057 -702.971861312416 -0.000000000035 -702.971861312415 0.000000000001 -702.971861312 18 7.010477025630e+02 -3.313326854198e+03 1.074912621722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99444369e+00 4.18465529e-01 1.81181427e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044734332 -0.047593979 -0.000420314 0.005090243 0.034490275 0.000454532 -0.026289187 0.046192394 0.006091038 -0.016213984 -0.050860556 -0.002943104 0.003910924 0.000277027 -0.000291183 -0.022064610 0.018654615 -0.000908888 -0.010926709 0.028534753 -0.005102694 0.006520735 -0.018888683 0.002849430 -0.001565103 -0.006834806 -0.001460565 -0.003147135 0.014076582 -0.001327843 -0.012807899 -0.016216240 -0.000306267 0.019011281 0.000558670 -0.000924328 0.004803702 0.018305839 -0.000084765 0.005653465 -0.015582731 -0.002050146 0.006263984 0.000526231 0.011771622 -0.002989405 -0.000601017 -0.009832777 0.008397912 0.005169809 0.004266459 -0.008607107 -0.003835597 0.002399331 0.005477248 -0.005855133 -0.003091214 0.003959932 0.003418994 0.000166163 0.004546211 -0.002462037 -0.000335207 -0.006707812 -0.000047952 0.000899279 -0.007051015 -0.001426457 0.000181441 0.050860556 0.015145893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.997144492660 -702.997184106076 -0.000039613416 -702.997183299516 0.000000806559 -702.997184440354 -0.000001140838 -702.997184362461 0.000000077893 -702.997184480082 -0.000000117621 -702.997184488650 -0.000000008569 -702.997184488894 -0.000000000243 -702.997184488904 -0.000000000011 -702.997184488914 -0.000000000010 -702.997184489 10 6.998920149434e+02 -3.271193247226e+03 1.054673761363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830166 -18.798575 -18.795763 -18.795557 -14.207538 -10.005615 -9.989649 -9.983798 -9.975700 -9.971708 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13278 0.85891 0.98152 0.96390 1.11702 1.02475 1.15403 0.36812 0.32908 0.36106 1.13234 0.85933 0.94599 0.90667 0.98311 1.15172 1.29337 0.18593 0.33690 0.45574 1.13276 0.85883 0.99055 0.93083 1.20538 1.02852 1.05230 0.36678 0.27452 0.37627 1.13276 0.85883 0.99041 0.93051 1.31401 0.93326 1.03939 0.42589 0.22278 0.36911 1.15966 0.83047 0.89426 0.64604 1.00362 0.94283 0.96256 0.17500 0.05671 0.30673 1.17440 0.81403 0.76320 0.53137 0.80764 0.81761 0.94281 0.00125 0.08302 0.11570 1.17442 0.81422 0.76786 0.60123 0.90648 0.76859 0.91582 0.15703 0.11092 0.13035 1.17441 0.81411 0.75165 0.63668 0.80706 0.80875 0.97853 0.03736 0.11058 0.20360 1.17449 0.81402 0.78248 0.30242 0.77301 0.95514 0.79353 -0.05033 -0.08479 0.18326 1.17434 0.81411 0.74994 0.56004 0.91353 0.92795 0.78807 0.02668 0.14332 0.23760 1.17431 0.81416 0.74685 0.53539 0.92595 0.91181 0.80364 0.03103 0.09646 0.26675 1.17436 0.81404 0.76567 0.35981 0.77624 0.94636 0.86224 -0.06989 -0.21938 0.21352 1.17440 0.81407 0.75724 0.55042 0.93865 0.92934 0.74297 0.10794 0.10768 0.21008 1.17439 0.81401 0.75440 0.57907 0.91927 0.94725 0.74314 0.09742 0.12514 0.20685 0.51467 0.23089 0.51276 0.26318 0.51277 0.25389 0.51151 0.25323 0.51083 0.26190 0.50964 0.22689 0.51455 0.22346 0.50630 0.20398 0.50608 0.20710 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 O O O N C C C C C C C C C H H H H H H H H H -0.291176 -0.251110 -0.216747 -0.216954 0.022116 -0.051030 -0.346920 -0.322720 0.356779 -0.335587 -0.306357 0.377029 -0.332773 -0.360942 0.254444 0.224066 0.233346 0.235261 0.227269 0.263470 0.261990 0.289722 0.286825 0.00000 2.13774864e+00 4.82288243e-01 7.03103112e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4336 1.2259 0.1787 5.5730 -114.0603 -78.1309 -79.2409 5.8327 -4.4094 0.2604 -23.5830 12.3465 11.2365 5.8327 -4.4094 0.2604 104.3072 6.7831 -5.3300 -2.6750 68.8557 -1.3545 6.0643 -0.2020 1.5719 1.6191 -6236.4232 -447.8643 -147.7351 330.1120 -222.9147 -3.9770 -18.3625 -79.3190 -28.9928 -1008.6164 -823.0698 -109.9159 -20.9141 -33.7478 3.2069 0 -702.9971845 4.791E-9 3.456E-5 -17.5333553,9.1793117,8.3540436,4.3364426,-3.2782885,0.1936202 C01 [X(C9H9N1O4)] 2.1377486 0.4822882 0.0703103 @ 0.000034841 -0.000001144 -0.000048706 -0.000061245 0.000045762 -0.000003223 0.000063505 -0.000048976 -0.000011866 0.000046248 0.000067560 0.000008747 -0.000061126 -0.000010946 0.000006149 -0.000115529 0.000037730 0.000079245 -0.000006220 0.000022748 -0.000028974 0.000096303 -0.000063968 -0.000011062 0.000038018 -0.000008177 -0.000003617 -0.000007809 -0.000011102 0.000003974 0.000034984 0.000023185 -0.000000371 -0.000060935 -0.000024854 -0.000017176 0.000001794 -0.000031860 0.000001588 -0.000046498 0.000051421 -0.000000952 0.000018565 -0.000005090 -0.000006685 0.000010752 -0.000017640 0.000005431 0.000019785 -0.000027561 0.000015116 -0.000009594 0.000002273 0.000000811 0.000000816 0.000007448 0.000007370 -0.000016766 0.000007194 0.000003806 -0.000028103 -0.000016353 -0.000003293 0.000018285 0.000020106 0.000005950 0.000029928 -0.000017758 -0.000002262 186.10059999999993 AuxInfo=1/0/N:13,14,10,11,8,7,12,9,6,5,3,4,2,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s9;s9;s5;s10s12;s11s12;s6;s7;s7;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000147859 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,10,11,8,7,12,9,6,5,3,4,2,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s9;s9;s5;s10s12;s11s12;s6;s7;s7;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30438.inp" -scrdir="/scratch/" chk=000147859-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 000147859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000144 0.000046 0.028666 0.009338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.6303268810 158 372 158 51 51 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,10,11,8,7,12,9,6,5,3,4,2,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s9;s9;s5;s10s12;s11s12;s6;s7;s7;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755335 0.000000 9.935141 6.354884 0.000000 9.511409 6.397224 2.283317 0.000000 9.060964 5.663974 1.293909 1.294139 0.000000 1.508848 2.396173 8.720751 8.536453 7.946247 0.000000 1.514481 3.357753 9.560540 9.416856 8.817594 1.495755 0.000000 2.524944 1.479133 7.428394 7.074464 6.562257 1.512272 2.617391 0.000000 4.952042 1.393685 5.014136 5.015339 4.273863 3.708488 4.640538 2.464126 0.000000 6.124831 2.375910 4.175971 4.804079 3.773554 4.759621 5.596869 3.738061 1.421443 0.000000 5.341876 2.489568 4.808303 4.181986 3.778678 4.377020 5.320277 2.895563 1.421185 2.468173 0.000000 7.623143 4.189934 2.375103 2.376684 1.474432 6.478980 7.364156 5.116202 2.799431 2.427974 2.433793 0.000000 7.373593 3.672937 2.775791 3.655398 2.494189 6.067690 6.908196 4.906716 2.444521 1.400837 2.844122 1.416749 0.000000 6.740888 3.748506 3.649245 2.775420 2.489617 5.775520 6.689535 4.301722 2.442496 2.834829 1.406958 1.411396 2.468110 0.000000 2.202209 2.726345 8.962055 8.936992 8.270762 1.096824 2.241772 2.220950 4.052113 4.926808 4.871376 6.807540 6.267574 6.227175 0.000000 2.210282 3.480958 9.303943 9.104651 8.545907 2.246178 1.097014 2.830661 4.580648 5.531158 5.153474 7.138035 6.754841 6.452412 3.169216 0.000000 2.210212 4.111568 10.323373 10.338718 9.663381 2.245401 1.095754 3.569891 5.452843 6.253941 6.274692 8.203472 7.611837 7.632622 2.561809 1.860688 0.000000 2.935481 2.125834 7.452949 6.908470 6.510949 2.167056 3.472811 1.108000 2.749672 4.068450 2.840054 5.123437 5.094417 4.180991 2.574680 3.804222 4.385944 0.000000 2.674693 2.135152 7.500346 6.952118 6.556740 2.163171 2.723509 1.107435 2.782466 4.106531 2.873635 5.167789 5.138090 4.220221 3.121406 2.529317 3.797290 1.806122 0.000000 6.189010 2.554229 4.856408 5.786324 4.670842 4.740753 5.481760 4.031122 2.168845 1.093568 3.447002 3.432586 2.180357 3.927953 4.757124 5.501111 5.966567 4.495835 4.529249 0.000000 4.795580 2.783857 5.770388 4.827562 4.650558 4.093707 5.023732 2.590380 2.197302 3.465194 1.093116 3.421596 3.937200 2.162841 4.707019 4.858888 6.054157 2.354193 2.372160 4.355395 0.000000 8.300334 4.556982 2.431802 3.978250 2.693087 6.941353 7.734184 5.880723 3.446933 2.182295 3.936554 2.172362 1.092838 3.447626 7.062392 7.586351 8.353698 6.104647 6.149430 2.543547 5.029524 0.000000 7.296375 4.664603 3.969506 2.426596 2.684765 6.490203 7.390015 4.981492 3.445133 3.927591 2.185674 2.165913 3.447557 1.093209 7.000495 7.110055 8.387813 4.733696 4.769478 5.020909 2.510835 4.331731 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,10,11,8,7,12,9,6,5,3,4,2,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s9;s9;s5;s10s12;s11s12;s6;s7;s7;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7302829 0.2341921 0.2194907 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= 5253 NPrTT= 27349 LenC2= 4611 LenP2D= 15765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.695397355774 -702.800177348193 -0.104779992420 -702.965424765400 -0.165247417206 -702.984806442339 -0.019381676940 -702.989510292557 -0.004703850217 -702.993371388236 -0.003861095679 -702.997084867713 -0.003713479478 -702.997180545307 -0.000095677594 -702.997187193474 -0.000006648167 -702.997163284897 0.000023908576 -702.997163009998 0.000000274900 -702.997163502667 -0.000000492669 -702.997163520248 -0.000000017581 -702.997163545765 -0.000000025517 -702.997163556875 -0.000000011111 -702.997163557296 -0.000000000421 -702.997163557320 -0.000000000024 -702.997163557307 0.000000000014 -702.997163557 18 6.998922085708e+02 -3.271193801695e+03 1.054674102686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 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= 7.58D-15 1.39D-09 XBig12= 6.32D+02 2.12D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 5.35D+02 6.37D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.01D+00 1.06D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 9.86D-04 4.60D-03. 57 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.94D-07 6.52D-05. 12 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.95D-11 5.46D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 5.63D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.31D-15 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.700 -1.977 114.888 0.551 0.332 62.694 389.853 -0.657 298.352 8.707 0.127 98.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806.400S 2017-07-23T15:22:25.000+02:00 -18.83016 -18.79858 -18.79576 -18.79555 -14.20753 -10.00561 -9.98965 -9.98380 -9.97569 -9.97171 -9.94771 -9.94521 -9.94368 -9.93901 -1.10428 -1.00798 -0.98542 -0.94867 -0.82239 -0.75191 -0.72028 -0.70744 -0.63716 -0.62514 -0.59666 -0.56351 -0.54655 -0.51859 -0.48888 -0.48134 -0.46803 -0.46507 -0.44673 -0.43216 -0.42754 -0.42256 -0.41281 -0.39481 -0.37412 -0.36986 -0.35712 -0.34913 -0.31868 -0.31513 -0.29605 -0.26867 -0.26050 -0.25374 -0.23953 -0.23454 -0.23312 -0.13430 -0.07255 -0.04445 -0.01560 0.01139 0.05033 0.06974 0.07072 0.07496 0.08101 0.09037 0.10252 0.12631 0.12936 0.13100 0.13927 0.14844 0.15683 0.17075 0.18536 0.19715 0.20922 0.21079 0.23032 0.24344 0.25636 0.26583 0.27007 0.27605 0.28449 0.30486 0.31269 0.31493 0.31867 0.32414 0.32803 0.34104 0.34806 0.35798 0.36405 0.37354 0.38177 0.38996 0.40011 0.40683 0.42311 0.43710 0.44237 0.46118 0.47422 0.48573 0.53362 0.53572 0.56461 0.58073 0.60370 0.61577 0.62242 0.64109 0.67539 0.67906 0.69884 0.73039 0.74861 0.77228 0.81159 0.81270 0.82580 0.84524 0.86360 0.88133 0.88734 0.90434 0.92393 0.93180 0.99116 1.01261 1.02206 1.05028 1.08230 1.09359 1.12896 1.16505 1.21019 1.25069 1.30548 1.30992 1.36862 1.44015 1.54075 1.57891 1.74346 1.77002 22.22988 22.38983 22.49889 22.52569 22.53835 22.58567 22.59101 22.67531 22.73721 31.34713 41.44853 41.45057 41.52856 41.55770 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 O O O N C C C C C C C C C H H H H H H H H H -0.291159 -0.251151 -0.216768 -0.216975 0.022101 -0.051025 -0.346972 -0.322694 0.356827 -0.335643 -0.306302 0.377110 -0.332725 -0.361000 0.254449 0.224089 0.233350 0.235242 0.227270 0.263488 0.261981 0.289665 0.286842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.291159 -0.251151 -0.216768 -0.216975 0.022101 0.203424 0.110467 0.139818 0.356827 -0.072155 -0.044321 0.377110 -0.043059 -0.074158 0.00000 -2.13772061e+00 4.80567707e-01 8.07024753e-02 2.04700168e+02 -1.97698100e+00 1.14887819e+02 5.50554664e-01 3.31507588e-01 6.26935054e+01 -7.2190 -4.6627 -0.0013 -0.0012 -0.0010 4.1268 32.3873 50.6974 71.6420 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 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