Gaussian 09 GINC-KIMIK2069 CBGUSER 000075193 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:3,2,5,4,9,11,8,7,6,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2041.inp" -scrdir="/scratch/" chk=000075193.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 000075193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 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 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 10 23 24 3 4 12 13 5 14 15 6 16 17 7 18 19 7 8 9 10 20 11 21 11 22 1.4103 1.0113 1.0114 1.5233 1.5276 1.0975 1.0957 1.5275 1.0975 1.0957 1.5085 1.0966 1.0972 1.5084 1.0965 1.0972 1.4073 1.4032 1.4031 1.3944 1.0883 1.3944 1.0874 1.3918 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|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 A43 A44 A45 10 10 23 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 1 1 1 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 24 24 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 9 9 10 20 20 11 21 21 8 11 11 10 22 22 120.0491 120.0331 119.917 110.4543 109.547 110.2087 109.907 109.608 107.0538 110.4519 109.5434 110.2028 109.9153 109.6097 107.0558 113.2505 108.6907 109.2562 109.9039 108.0119 107.5735 113.2489 108.6903 109.2605 109.9004 108.0125 107.5742 121.506 119.0423 119.3938 121.507 119.0424 119.3926 120.6262 119.5173 119.8565 120.6289 120.2153 119.1558 119.9938 120.0382 119.968 119.9706 119.2875 120.7418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 23 23 24 24 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 16 16 17 17 3 3 18 18 19 19 4 4 8 8 4 4 7 7 5 5 6 6 6 6 20 20 7 7 21 21 1 1 8 8 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4115 LenP2D= 14688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.54D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00581 0.00603 0.01142 0.01300 0.01536 0.01555 0.01638 0.01978 0.02101 0.02105 0.02106 0.02171 0.02180 0.02763 0.03115 0.04105 0.04500 0.04986 0.05344 0.05818 0.06080 0.07253 0.07914 0.07966 0.09316 0.09485 0.09518 0.11492 0.12158 0.14905 0.16000 0.16001 0.16004 0.16025 0.18374 0.19090 0.22383 0.22955 0.23945 0.24488 0.25013 0.28397 0.28851 0.28996 0.30785 0.31833 0.33929 0.33965 0.33997 0.34068 0.34074 0.34149 0.34162 0.34253 0.35031 0.35117 0.35175 0.40498 0.41659 0.42708 0.44543 0.45593 0.45742 0.45782 0.46508 0.49617 RFO step: Lambda=-2.31598503D-07. 1 2 0.00071845 0.00000034 0.00000024 0.00000006 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 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.64535 1.91827 1.91825 2.91851 2.92001 2.09538 2.09183 2.91917 2.09555 2.09183 2.88984 2.09326 2.09923 2.88769 2.09364 2.10001 2.69035 2.67369 2.67920 2.68462 2.07720 2.65820 2.07535 2.69238 2.07358 2.10923 2.10691 2.06705 1.92451 1.90338 1.93212 1.91686 1.91583 1.87034 1.92264 1.90378 1.93050 1.91766 1.91799 1.87055 1.97514 1.92577 1.89637 1.91399 1.89747 1.85062 1.97014 1.92332 1.89401 1.91484 1.90728 1.85021 2.11524 2.07606 2.09163 2.12767 2.09452 2.06077 2.12570 2.07721 2.08028 2.13463 2.07412 2.07444 2.11202 2.10779 2.06337 2.09027 2.09987 2.09305 -0.00467 3.13785 3.13821 -0.00246 1.10685 -0.99931 -3.05247 -0.99923 -3.10539 1.12464 -3.05285 1.12418 -0.92898 -0.82985 -2.98177 1.27945 1.26813 -0.88379 -2.90576 -2.96297 1.16830 -0.85367 -0.83221 -2.97981 1.28461 1.26559 -0.88200 -2.90077 -2.96349 1.17210 -0.84667 0.31168 -2.85417 2.47008 -0.69576 -1.79700 1.32034 0.31622 -2.84821 2.46853 -0.69590 -1.79306 1.32570 -0.05116 3.11284 3.11490 -0.00428 -3.11369 0.02723 0.00398 -3.13828 -3.11783 0.02528 0.00180 -3.13828 3.14148 -0.00101 0.00056 3.14125 0.00113 -3.13904 3.14121 0.00104 3.13916 -0.00384 -0.00153 3.13865 0.00013 0.00002 0.00000 0.00011 -0.00007 -0.00001 -0.00006 0.00001 -0.00001 -0.00007 -0.00001 -0.00006 -0.00004 -0.00009 -0.00005 -0.00002 0.00011 0.00003 0.00008 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00004 0.00004 -0.00007 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00007 -0.00007 0.00007 0.00012 0.00010 0.00011 0.00015 0.00014 0.00011 0.00015 0.00014 -0.00007 -0.00010 -0.00009 -0.00012 -0.00015 -0.00014 -0.00008 -0.00012 -0.00011 -0.00007 -0.00011 -0.00007 -0.00012 -0.00016 -0.00013 -0.00009 -0.00013 -0.00009 0.00006 -0.00001 0.00012 0.00005 0.00010 0.00003 0.00007 0.00003 0.00012 0.00007 0.00011 0.00006 -0.00006 -0.00002 0.00001 0.00005 0.00003 0.00004 -0.00004 -0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00023 0.00004 0.00001 0.00038 -0.00025 -0.00003 -0.00019 -0.00002 -0.00003 -0.00022 -0.00001 -0.00016 -0.00010 -0.00033 -0.00015 -0.00004 0.00025 0.00004 0.00017 -0.00008 -0.00003 0.00001 -0.00009 -0.00006 0.00000 0.00020 0.00017 -0.00037 -0.00020 -0.00005 0.00009 0.00023 0.00011 -0.00018 -0.00025 -0.00001 0.00005 0.00027 0.00009 -0.00014 0.00006 -0.00006 -0.00003 0.00018 -0.00032 0.00018 0.00000 -0.00001 -0.00010 0.00022 -0.00013 0.00002 -0.00003 0.00005 0.00000 -0.00014 0.00008 0.00006 -0.00009 0.00002 0.00007 -0.00022 0.00024 -0.00002 -0.00004 -0.00007 0.00011 0.00014 -0.00010 -0.00004 -0.00023 -0.00065 -0.00108 -0.00151 0.00036 0.00020 0.00035 0.00024 0.00007 0.00022 0.00043 0.00026 0.00042 -0.00017 -0.00040 -0.00057 -0.00021 -0.00045 -0.00061 -0.00022 -0.00046 -0.00062 -0.00078 -0.00105 -0.00101 -0.00078 -0.00105 -0.00102 -0.00074 -0.00101 -0.00097 0.00035 0.00110 0.00044 0.00120 0.00058 0.00133 0.00095 0.00091 0.00110 0.00105 0.00117 0.00113 -0.00068 -0.00063 -0.00144 -0.00139 0.00028 -0.00005 0.00102 0.00070 0.00093 0.00039 0.00088 0.00034 -0.00048 -0.00007 -0.00016 0.00025 0.00005 -0.00017 0.00059 0.00036 -0.00005 0.00017 -0.00046 -0.00024 0.00018 0.00004 0.00001 0.00039 -0.00026 -0.00004 -0.00020 -0.00003 -0.00004 -0.00023 -0.00001 -0.00017 -0.00009 -0.00036 -0.00015 -0.00004 0.00025 0.00001 0.00017 -0.00008 -0.00004 -0.00002 -0.00009 -0.00004 0.00000 0.00024 0.00021 -0.00044 -0.00023 -0.00008 0.00010 0.00023 0.00015 -0.00017 -0.00028 -0.00003 0.00007 0.00026 0.00013 -0.00013 0.00005 -0.00001 -0.00006 0.00019 -0.00032 0.00016 -0.00001 0.00002 -0.00013 0.00023 -0.00011 -0.00001 -0.00005 0.00006 0.00001 -0.00014 0.00011 0.00002 -0.00006 0.00002 0.00004 -0.00018 0.00022 -0.00003 0.00000 -0.00006 0.00006 0.00015 -0.00007 -0.00009 -0.00026 -0.00068 -0.00115 -0.00157 0.00044 0.00031 0.00045 0.00035 0.00022 0.00036 0.00054 0.00042 0.00055 -0.00024 -0.00051 -0.00066 -0.00033 -0.00060 -0.00075 -0.00031 -0.00058 -0.00073 -0.00085 -0.00116 -0.00109 -0.00090 -0.00121 -0.00114 -0.00083 -0.00114 -0.00107 0.00041 0.00109 0.00056 0.00125 0.00067 0.00136 0.00102 0.00094 0.00122 0.00113 0.00128 0.00119 -0.00074 -0.00065 -0.00143 -0.00134 0.00030 -0.00001 0.00098 0.00066 0.00093 0.00040 0.00084 0.00032 -0.00046 -0.00005 -0.00015 0.00026 0.00007 -0.00014 0.00060 0.00039 -0.00006 0.00015 -0.00047 -0.00026 2.64552 1.91831 1.91827 2.91891 2.91976 2.09534 2.09163 2.91914 2.09551 2.09160 2.88983 2.09309 2.09914 2.88733 2.09349 2.09997 2.69060 2.67370 2.67937 2.68454 2.07717 2.65818 2.07527 2.69234 2.07358 2.10946 2.10712 2.06660 1.92428 1.90330 1.93221 1.91709 1.91598 1.87017 1.92236 1.90374 1.93056 1.91792 1.91811 1.87042 1.97518 1.92576 1.89631 1.91417 1.89714 1.85078 1.97012 1.92334 1.89388 1.91507 1.90717 1.85020 2.11519 2.07612 2.09163 2.12753 2.09464 2.06080 2.12563 2.07723 2.08032 2.13444 2.07434 2.07441 2.11202 2.10773 2.06343 2.09042 2.09980 2.09297 -0.00493 3.13716 3.13706 -0.00403 1.10729 -0.99900 -3.05202 -0.99888 -3.10517 1.12500 -3.05231 1.12459 -0.92843 -0.83009 -2.98228 1.27879 1.26780 -0.88439 -2.90651 -2.96328 1.16772 -0.85440 -0.83306 -2.98097 1.28352 1.26469 -0.88322 -2.90191 -2.96432 1.17096 -0.84774 0.31208 -2.85308 2.47065 -0.69452 -1.79632 1.32170 0.31725 -2.84727 2.46974 -0.69477 -1.79178 1.32689 -0.05190 3.11219 3.11347 -0.00562 -3.11339 0.02722 0.00496 -3.13761 -3.11690 0.02568 0.00264 -3.13797 3.14102 -0.00106 0.00041 3.14151 0.00120 -3.13918 -3.14138 0.00143 3.13910 -0.00370 -0.00200 3.13838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000028 0.003133 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.797465e-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 R25 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 10 23 24 3 4 12 13 5 14 15 6 16 17 7 18 19 7 8 9 10 20 11 21 11 22 1.3999 1.0151 1.0151 1.5444 1.5452 1.1088 1.1069 1.5448 1.1089 1.1069 1.5292 1.1077 1.1109 1.5281 1.1079 1.1113 1.4237 1.4149 1.4178 1.4206 1.0992 1.4067 1.0982 1.4247 1.0973 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A45 10 10 23 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 1 1 1 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 24 24 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 8 8 6 9 9 10 20 20 11 21 21 8 11 11 10 22 22 120.8498 120.7171 118.4331 110.2661 109.0558 110.7022 109.828 109.7692 107.1626 110.159 109.0783 110.6093 109.8741 109.8925 107.1746 113.167 110.3386 108.6538 109.6634 108.7169 106.033 112.8805 110.198 108.5188 109.7121 109.2791 106.0092 121.1944 118.9497 119.8414 121.9064 120.0074 118.0737 121.7934 119.0154 119.1913 122.3051 118.8383 118.8565 121.0101 120.7673 118.2225 119.7634 120.3136 119.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 23 23 24 24 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 16 16 17 17 3 3 18 18 19 19 4 4 8 8 4 4 7 7 5 5 6 6 6 6 20 20 7 7 21 21 1 1 8 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 11 8 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 20 10 20 11 21 11 21 1 11 1 11 10 22 10 22 9 22 9 -0.2677 179.7853 179.8061 -0.1409 63.4179 -57.2563 -174.8936 -57.2516 -177.9258 64.4369 -174.9152 64.4106 -53.2267 -47.547 -170.8429 73.3068 72.6586 -50.6373 -166.4876 -169.7655 66.9385 -48.9117 -47.6823 -170.7304 73.6028 72.5129 -50.5352 -166.202 -169.7956 67.1563 -48.5106 17.8578 -163.5318 141.5253 -39.8643 -102.9603 75.6501 18.1182 -163.1902 141.4361 -39.8723 -102.7348 75.9568 -2.9313 178.3528 178.4705 -0.2453 -178.4013 1.5603 0.2283 -179.8101 -178.6383 1.4484 0.1029 -179.8105 179.9937 -0.058 0.0321 179.9804 0.0649 -179.8539 -180.0217 0.0595 179.8606 -0.2203 -0.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:3,2,5,4,9,11,8,7,6,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.215853 0.000000 6.509062 1.523278 0.000000 4.937549 1.527632 2.506078 0.000000 5.722520 2.505961 1.527534 2.985209 0.000000 3.717468 2.535467 2.884207 1.508501 2.544533 0.000000 4.214828 2.884263 2.535281 2.544607 1.508403 1.407331 0.000000 2.428886 3.819801 4.278348 2.509916 3.822539 1.403194 2.426519 0.000000 3.702383 4.278306 3.819440 3.822495 2.509723 2.426395 1.403067 2.784891 0.000000 1.410314 4.953982 5.137515 3.800232 4.312249 2.430396 2.804525 1.394396 2.412557 0.000000 2.427162 5.137676 4.953633 4.312266 3.800097 2.804451 2.430339 2.412503 1.394420 1.391772 0.000000 6.396225 1.097456 2.154864 2.163273 2.731567 2.902346 3.139020 4.105131 4.424235 5.153591 5.283261 0.000000 7.076269 1.095730 2.161979 2.158177 3.460507 3.463666 3.931608 4.648766 5.333718 5.877547 6.161322 1.763620 0.000000 6.604759 2.154824 1.097464 2.731675 2.163299 3.138790 2.902022 4.424007 4.104552 5.282604 5.152760 3.061889 2.508239 0.000000 7.546842 2.161899 1.095723 3.460572 2.158108 3.931586 3.463532 5.333810 4.648475 6.161272 5.877314 2.508218 2.470529 1.763643 0.000000 4.998894 2.147026 3.441928 1.096557 3.897665 2.145766 3.354528 2.697300 4.514897 4.054965 4.794877 2.408524 2.533049 3.766063 4.281001 0.000000 5.198280 2.154761 2.850403 1.097182 3.538612 2.122014 3.123107 2.881650 4.332606 4.160186 4.747959 3.054691 2.410714 2.638989 3.805753 1.769962 0.000000 6.178522 3.441823 2.146901 3.897827 1.096510 3.354500 2.145600 4.514940 2.696911 4.794648 4.054512 3.765872 4.280962 2.408696 2.532828 4.884328 4.256437 0.000000 6.129979 2.850095 2.154744 3.538284 1.097201 3.122875 2.121951 4.332533 2.881682 4.748143 4.160415 2.638611 3.805542 3.054800 2.410846 4.255801 4.297071 1.769947 0.000000 2.655750 4.168332 4.897224 2.697585 4.699592 2.158241 3.411689 1.088270 3.873148 2.153965 3.397737 4.476198 4.814071 4.984988 5.946079 2.527016 2.902990 5.452137 5.205704 0.000000 4.570744 4.906618 4.179426 4.705842 2.709383 3.415472 2.164892 3.872230 1.087430 3.392195 2.145783 4.994448 5.955710 4.486349 4.826280 5.457116 5.211844 2.539296 2.914947 4.960479 0.000000 2.668843 6.190328 5.914785 5.399295 4.656145 3.891399 3.408923 3.402906 2.146880 2.159954 1.087041 6.295492 7.225990 6.099319 6.787321 5.862060 5.812748 4.752650 4.935962 4.302292 2.455976 0.000000 1.011264 6.414956 6.897463 5.022046 6.294919 4.031897 4.800766 2.634805 4.514735 2.107120 3.340206 6.617739 7.173038 6.961456 7.956054 4.908515 5.203210 6.840341 6.726442 2.427893 5.455824 3.675878 0.000000 1.011419 7.051304 7.218060 5.843615 6.285156 4.531966 4.802446 3.342294 4.021000 2.107083 2.633877 7.198877 7.957428 7.316264 8.229277 5.958422 6.116412 6.627779 6.647209 3.663200 4.714668 2.443414 1.750962 0.000000 2.5359871 0.7702523 0.6055097 -9.87921 -9.87843 -9.87805 -9.87724 -9.87687 -9.87545 -0.82449 -0.76786 -0.72075 -0.68473 -0.65181 -0.63327 -0.56185 -0.53947 -0.53236 -0.48381 -0.46183 -0.44975 -0.41583 -0.40263 -0.38343 -0.37504 -0.36871 -0.35610 -0.34033 -0.32965 -0.31915 -0.31164 -0.30031 -0.27900 -0.26004 -0.25716 -0.24081 -0.20121 -0.15460 -0.01864 0.00643 0.06981 0.10164 0.11635 0.11694 0.11870 0.12019 0.12954 0.13160 0.15665 0.17022 0.17477 0.17554 0.19446 0.19541 0.20426 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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 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 1.15902 0.83143 0.80850 0.75590 0.94656 0.97163 1.23819 0.20337 0.20950 0.59032 1.17425 0.81425 0.72333 0.61347 0.88526 0.88515 0.90897 0.13497 0.09857 0.18450 1.17425 0.81425 0.72343 0.61247 0.89991 0.87133 0.90775 0.17052 0.06358 0.18440 1.17421 0.81417 0.72411 0.63219 0.87692 0.90097 0.92293 0.09473 0.18360 0.22125 1.17421 0.81417 0.72390 0.62971 0.87434 0.90270 0.92146 0.09694 0.18114 0.22194 1.17436 0.81383 0.75411 0.40440 0.91900 0.91747 0.76278 -0.11421 -0.14595 0.20359 1.17429 0.81390 0.74808 0.40074 0.90775 0.91212 0.80091 -0.07116 -0.18583 0.21569 1.17423 0.81403 0.74025 0.54732 0.92176 0.92032 0.82837 0.16112 0.22363 0.27992 1.17435 0.81401 0.75175 0.53255 0.92814 0.93921 0.76441 0.03504 0.19796 0.25433 1.17440 0.81404 0.76937 0.28034 0.84547 0.94601 0.78902 -0.08424 -0.24508 0.17632 1.17426 0.81410 0.74258 0.53389 0.93409 0.90973 0.81957 0.19057 0.07625 0.27011 0.51816 0.27406 0.52014 0.27110 0.51821 0.27445 0.52017 0.27169 0.51847 0.26095 0.51676 0.26205 0.51889 0.26281 0.51763 0.26521 0.52078 0.25208 0.52190 0.24466 0.52043 0.25999 0.49884 0.20370 0.49865 0.20426 1.0792 -0.7281 0.0402 1.3025 -53.3542 -59.9794 -70.1539 -1.8556 0.1488 -0.5109 7.8083 1.1831 -8.9914 -1.8556 0.1488 -0.5109 70.1213 -0.5308 -0.0592 15.9977 -5.2112 0.3392 -6.0266 0.2329 0.2784 -0.2404 -1532.4084 -576.2076 -111.9363 -20.4444 3.5118 -19.0995 1.6508 -0.1175 -0.4000 -361.2901 -345.8511 -126.7807 -5.3265 -0.4325 1.9689 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:3,2,5,4,9,11,8,7,6,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.281942 0.000000 6.584283 1.544412 0.000000 4.989996 1.545205 2.534974 0.000000 5.799211 2.532957 1.544760 3.024136 0.000000 3.755999 2.566218 2.918531 1.529236 2.581006 0.000000 4.271733 2.910445 2.560660 2.573067 1.528099 1.423673 0.000000 2.454981 3.858473 4.325358 2.536724 3.871455 1.414855 2.456274 0.000000 3.733111 4.320761 3.864081 3.854735 2.551892 2.436538 1.417774 2.795025 0.000000 1.399857 5.030583 5.223363 3.861288 4.399411 2.477500 2.871886 1.420642 2.449156 0.000000 2.455611 5.203761 5.020113 4.368796 3.862274 2.840319 2.473947 2.441816 1.406657 1.424746 0.000000 6.449081 1.108825 2.175526 2.186204 2.739475 2.925001 3.145792 4.133006 4.450181 5.215976 5.333068 0.000000 7.153211 1.106948 2.195280 2.184047 3.501126 3.507263 3.973913 4.699521 5.390817 5.965098 6.241287 1.783034 0.000000 6.658233 2.175885 1.108915 2.742266 2.186474 3.151786 2.918382 4.450635 4.133519 5.346215 5.199678 3.088677 2.552406 0.000000 7.638687 2.194098 1.106948 3.501984 2.185240 3.982325 3.504006 5.396341 4.712607 6.264274 5.960950 2.550830 2.503701 1.783243 0.000000 5.029936 2.191914 3.496579 1.107705 3.959176 2.169234 3.395059 2.707397 4.554207 4.098028 4.849400 2.472181 2.574399 3.794549 4.354336 0.000000 5.272663 2.172496 2.874420 1.110866 3.585667 2.159361 3.169445 2.932887 4.379798 4.240536 4.821992 3.084442 2.434550 2.639301 3.833163 1.772215 0.000000 6.256083 3.493981 2.189876 3.958342 1.107908 3.400697 2.169013 4.572482 2.728753 4.881169 4.104701 3.791939 4.353043 2.469799 2.575336 4.961705 4.330563 0.000000 6.235349 2.873059 2.170643 3.587939 1.111275 3.182603 2.165957 4.404809 2.960363 4.863834 4.256013 2.637260 3.831780 3.083274 2.431727 4.334563 4.353366 1.772426 0.000000 2.688695 4.198964 4.942302 2.714702 4.750649 2.172274 3.446699 1.099209 3.894220 2.179388 3.438854 4.498831 4.853990 5.011322 6.004841 2.510648 2.947623 5.518268 5.275313 0.000000 4.614460 4.946858 4.214491 4.740416 2.735819 3.430980 2.172151 3.893246 1.098230 3.438693 2.162388 5.019246 6.010638 4.508744 4.880409 5.505744 5.257559 2.541125 2.981726 4.992445 0.000000 2.699986 6.267963 5.992038 5.466029 4.729084 3.937556 3.462962 3.441301 2.177349 2.189444 1.097289 6.357550 7.317143 6.156189 6.882541 5.926975 5.895201 4.808918 5.045061 4.352507 2.490563 0.000000 1.015103 6.492393 6.984439 5.086164 6.382625 4.083402 4.868745 2.674782 4.553863 2.108881 3.377916 6.683473 7.260778 7.026532 8.058654 4.945632 5.290107 6.931844 6.839701 2.474951 5.506730 3.711963 0.000000 1.015095 7.127686 7.305359 5.904914 6.374606 4.579805 4.871204 3.375375 4.066799 2.107534 2.670441 7.260398 8.044294 7.382280 8.334179 5.998318 6.198783 6.715993 6.767112 3.700494 4.775007 2.482771 1.744159 0.000000 2.4837185 0.7506536 0.5907769 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4111 LenP2D= 14625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.87D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.773805820637 -442.853565810666 -0.079759990029 -443.007633774821 -0.154067964155 -443.006695522376 0.000938252444 -443.016409936224 -0.009714413848 -443.016768610700 -0.000358674476 -443.016783100705 -0.000014490005 -443.016784465081 -0.000001364375 -443.016915924245 -0.000131459165 -443.016915839945 0.000000084301 -443.016916130818 -0.000000290874 -443.016916180780 -0.000000049961 -443.016916188903 -0.000000008124 -443.016916188981 -0.000000000078 -443.016916189024 -0.000000000042 -443.016916189020 0.000000000004 -443.016916189 16 4.411990424750e+02 -2.212883858907e+03 7.369697207087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24597735e-01 -2.86469398e-01 1.58228209e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008119754 0.003624057 -0.000074283 -0.002718737 -0.002686342 0.001257480 -0.003117809 0.002422219 -0.001315851 -0.001827319 -0.000928573 -0.003469049 -0.002205952 0.000391445 0.002807089 0.002612310 -0.003096633 0.002229379 -0.007527809 0.005363612 -0.001523911 -0.009954595 -0.006312415 -0.000747431 0.002677642 -0.001113212 0.000897212 0.031500197 -0.017598486 0.001043033 0.000828593 0.021663019 -0.001250739 -0.000044006 0.001386027 -0.007006543 -0.005510651 -0.005031975 0.000804623 0.000402213 -0.001331543 0.007101960 -0.006842551 0.002997149 -0.000771845 0.003191053 -0.006929346 -0.001391008 -0.001590168 -0.004815060 0.006760447 0.000619484 0.007582756 0.001519247 -0.003947508 0.004391741 -0.006867020 0.001016998 -0.006686922 -0.000167233 -0.002232386 0.006240225 0.000176760 0.006560140 0.002975196 -0.000113934 0.002652176 -0.002616680 0.000080775 0.003578436 0.000109741 0.000020843 0.031500197 0.006272060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.021930964483 -443.021949259200 -0.000018294717 -443.021947873167 0.000001386034 -443.021949653221 -0.000001780054 -443.021949691298 -0.000000038077 -443.021949693925 -0.000000002627 -443.021949694428 -0.000000000502 -443.021949694424 0.000000000004 -443.021949694440 -0.000000000016 -443.021949694 9 4.406213749865e+02 -2.198779769485e+03 7.302657007722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -13.995840 -9.935268 -9.894532 -9.886391 -9.885053 -9.884260 -9.883953 -9.883720 -9.883476 -9.882537 -9.880295 -0.826859 -0.760209 -0.713482 -0.678481 -0.646818 -0.628868 -0.558530 -0.536693 -0.529168 -0.485246 -0.462374 -0.446997 -0.413688 -0.399843 -0.381109 -0.368320 -0.365176 -0.352198 -0.336393 -0.328846 -0.319798 -0.309376 -0.296573 -0.277059 -0.261512 -0.258213 -0.241976 -0.199440 -0.154932 -0.019817 0.001394 0.065724 0.099442 0.112404 0.113400 0.114723 0.116859 0.125633 0.127600 0.153064 0.165008 0.170208 0.173816 0.186894 0.193783 0.200056 0.200872 0.207924 0.231694 0.236955 0.249224 0.251862 0.260102 0.281471 0.285462 0.297312 0.300726 0.313652 0.330809 0.345236 0.354626 0.360659 0.372547 0.377931 0.382205 0.393316 0.408570 0.413807 0.423303 0.428600 0.432819 0.444380 0.453957 0.459268 0.472516 0.493447 0.506124 0.508609 0.527565 0.562637 0.570809 0.596049 0.616889 0.649769 0.661579 0.710822 0.749809 0.770664 0.789710 0.799804 0.843706 0.895165 0.919450 0.945088 0.971314 0.983142 0.989278 0.995303 1.022520 1.086925 1.100990 1.109104 1.120189 1.136168 1.145410 1.182145 1.206590 1.222249 1.294456 1.332226 1.406005 1.423980 1.461471 1.468008 22.324774 22.543734 22.582483 22.613268 22.627919 22.682351 22.693840 22.722892 22.743898 22.818704 31.504540 22.047281 15.957659 15.955063 15.957076 15.954648 15.954944 15.955108 15.957253 15.958406 15.958264 15.953922 1.844714 1.461733 1.439607 1.486808 1.607320 1.571030 1.461662 1.438825 1.374439 1.401790 1.351068 1.215535 1.135979 1.181600 1.216854 0.968068 1.359398 1.247421 1.064747 1.304613 1.286476 1.129077 1.353216 1.102618 1.387333 1.427978 1.251029 1.163645 1.466481 1.342867 1.553358 1.260662 1.153296 1.216539 1.364850 1.130214 1.223009 1.157117 1.117617 1.173547 1.237622 1.060671 1.119504 1.303616 1.005188 1.336838 1.225895 1.480111 1.564426 1.242620 1.568833 1.037380 1.238008 1.504171 1.366334 1.216051 1.257880 1.083490 1.322739 1.434731 1.549459 1.933685 1.487429 1.932976 2.070790 1.521540 2.261788 1.657394 1.965195 1.861163 1.900564 2.185863 1.903824 2.411263 2.049813 2.181535 2.085223 1.971375 2.190738 1.595868 1.834335 2.177612 2.646762 2.598376 3.211833 1.989101 2.330543 2.174315 2.035918 2.333076 2.798807 2.971578 3.192463 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-0.86192 -1.00953 0.31570 -0.24353 1.96778 -0.66822 -1.42779 -0.30998 -0.53177 0.02089 -0.32793 0.23174 0.36977 -0.54566 0.11400 0.30207 0.38389 0.02198 0.23417 -0.19280 0.20466 -0.27166 0.14872 -0.06110 -0.42873 0.01210 -0.01396 0.47337 -0.02253 -0.02656 0.02871 -0.02271 0.00252 -0.01071 0.00847 0.02151 0.00096 0.01101 -0.02291 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 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 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 1.15902 0.83143 0.80890 0.75449 0.94966 0.97255 1.23471 0.19922 0.21396 0.58198 1.17430 0.81427 0.72212 0.62990 0.87693 0.87599 0.90180 0.13486 0.09865 0.18185 1.17430 0.81427 0.72231 0.62831 0.89237 0.86131 0.90065 0.16858 0.06449 0.18256 1.17426 0.81419 0.72211 0.65561 0.86750 0.89206 0.91468 0.09975 0.18585 0.21409 1.17426 0.81420 0.72190 0.65257 0.86377 0.89504 0.91358 0.10112 0.18398 0.21425 1.17440 0.81386 0.75306 0.43211 0.90924 0.90873 0.75850 -0.11286 -0.16197 0.20717 1.17434 0.81394 0.74644 0.42882 0.89725 0.90241 0.79820 -0.07429 -0.19335 0.21933 1.17428 0.81407 0.73882 0.56425 0.90930 0.91054 0.82676 0.15986 0.21483 0.28848 1.17439 0.81404 0.75129 0.54521 0.91999 0.93192 0.76126 0.03402 0.18926 0.25861 1.17443 0.81410 0.76755 0.30756 0.84255 0.93453 0.78064 -0.08000 -0.23262 0.18240 1.17431 0.81415 0.74188 0.54730 0.92522 0.89398 0.81680 0.18421 0.07753 0.27825 0.51336 0.28440 0.51535 0.28158 0.51340 0.28444 0.51538 0.28198 0.51401 0.26870 0.51132 0.27459 0.51412 0.27040 0.51193 0.27760 0.51619 0.26594 0.51737 0.25934 0.51586 0.27149 0.49664 0.20306 0.49662 0.20313 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.705925 -0.410671 -0.409151 -0.540101 -0.534683 0.317759 0.286908 -0.601187 -0.379983 0.508858 -0.453631 0.202238 0.203071 0.202165 0.202642 0.217298 0.214097 0.215474 0.210468 0.217872 0.223288 0.212650 0.300300 0.300244 0.00000 5.07694687e-01 -3.19150915e-01 1.64402824e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2904 -0.8112 0.0418 1.5248 -52.0403 -60.0631 -70.6953 -2.3047 0.1324 -0.4933 8.8926 0.8698 -9.7624 -2.3047 0.1324 -0.4933 76.2045 -1.1183 -0.0183 15.9116 -6.7358 0.1269 -6.1534 0.0643 0.3663 0.1141 -1544.5261 -588.2097 -114.0439 -26.7307 2.9010 -19.8246 2.1531 -0.2617 -0.5467 -368.5450 -355.4642 -130.3398 -5.3007 -0.5428 2.0119 0 -443.0219497 7.347E-9 5.871E-5 6.611418,0.6466899,-7.2581078,-1.7134534,0.0984179,-0.3667209 C01 [X(C10H13N1)] 0.5076947 -0.3191509 0.0164403 @ 0.000047765 -0.000017034 0.000028357 0.000050365 -0.000179370 -0.000042051 -0.000061488 0.000161361 0.000062534 -0.000050906 -0.000031192 -0.000020275 0.000102826 -0.000003041 -0.000001132 -0.000023836 -0.000107147 0.000079622 -0.000122979 0.000081422 -0.000031453 0.000079081 -0.000036667 -0.000056602 0.000019118 0.000157654 0.000046135 -0.000180362 0.000076686 -0.000035725 0.000024439 -0.000094212 0.000015570 -0.000029088 0.000011175 0.000011394 0.000036195 0.000048869 -0.000041178 -0.000021542 -0.000008507 -0.000009246 0.000063578 -0.000019122 0.000042108 -0.000034516 0.000050729 0.000019349 0.000010757 0.000048969 -0.000024196 -0.000011933 -0.000035121 -0.000031293 0.000012589 -0.000018914 0.000013019 -0.000011729 0.000009844 -0.000011711 0.000032445 -0.000033598 0.000003693 0.000001854 -0.000001753 0.000005620 0.000039824 -0.000018554 0.000002473 0.000027542 -0.000042475 -0.000025010 134.1137 AuxInfo=1/0/N:3,2,5,4,9,11,8,7,6,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000075193 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:3,2,5,4,9,11,8,7,6,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2449.inp" -scrdir="/scratch/" chk=000075193-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 000075193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 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 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000059 0.005596 0.001710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.686024e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.8707506530 136 316 136 40 40 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 24 24 24 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 0 134.1137 AuxInfo=1/0/N:3,2,5,4,9,11,8,7,6,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.281942 0.000000 6.584282 1.544412 0.000000 4.989996 1.545206 2.534975 0.000000 5.799211 2.532957 1.544759 3.024137 0.000000 3.755999 2.566219 2.918531 1.529237 2.581007 0.000000 4.271733 2.910445 2.560660 2.573067 1.528099 1.423673 0.000000 2.454981 3.858473 4.325358 2.536724 3.871456 1.414855 2.456275 0.000000 3.733110 4.320761 3.864080 3.854735 2.551892 2.436538 1.417774 2.795025 0.000000 1.399857 5.030583 5.223363 3.861288 4.399411 2.477500 2.871886 1.420642 2.449156 0.000000 2.455611 5.203761 5.020113 4.368796 3.862274 2.840318 2.473947 2.441816 1.406657 1.424746 0.000000 6.449080 1.108824 2.175525 2.186204 2.739475 2.925002 3.145792 4.133006 4.450180 5.215976 5.333068 0.000000 7.153210 1.106948 2.195280 2.184046 3.501126 3.507263 3.973913 4.699520 5.390817 5.965097 6.241287 1.783033 0.000000 6.658232 2.175885 1.108915 2.742265 2.186473 3.151786 2.918381 4.450635 4.133519 5.346215 5.199677 3.088676 2.552406 0.000000 7.638687 2.194097 1.106947 3.501984 2.185239 3.982325 3.504006 5.396341 4.712607 6.264274 5.960950 2.550829 2.503701 1.783243 0.000000 5.029936 2.191915 3.496580 1.107705 3.959176 2.169234 3.395059 2.707397 4.554207 4.098028 4.849400 2.472181 2.574399 3.794549 4.354336 0.000000 5.272662 2.172497 2.874421 1.110866 3.585667 2.159360 3.169445 2.932886 4.379797 4.240535 4.821991 3.084442 2.434551 2.639301 3.833163 1.772216 0.000000 6.256082 3.493981 2.189876 3.958342 1.107908 3.400697 2.169012 4.572483 2.728753 4.881169 4.104701 3.791939 4.353043 2.469800 2.575336 4.961706 4.330563 0.000000 6.235349 2.873059 2.170642 3.587939 1.111275 3.182604 2.165957 4.404809 2.960363 4.863834 4.256014 2.637260 3.831780 3.083274 2.431727 4.334563 4.353366 1.772427 0.000000 2.688695 4.198964 4.942301 2.714702 4.750649 2.172274 3.446699 1.099208 3.894219 2.179388 3.438853 4.498830 4.853989 5.011321 6.004840 2.510647 2.947623 5.518268 5.275313 0.000000 4.614459 4.946858 4.214491 4.740416 2.735819 3.430980 2.172151 3.893246 1.098231 3.438693 2.162388 5.019246 6.010637 4.508744 4.880409 5.505745 5.257559 2.541125 2.981726 4.992445 0.000000 2.699985 6.267963 5.992038 5.466029 4.729085 3.937556 3.462962 3.441301 2.177349 2.189443 1.097290 6.357550 7.317143 6.156189 6.882541 5.926975 5.895201 4.808918 5.045061 4.352507 2.490563 0.000000 1.015104 6.492394 6.984440 5.086165 6.382625 4.083402 4.868745 2.674783 4.553863 2.108882 3.377916 6.683473 7.260778 7.026532 8.058654 4.945633 5.290107 6.931845 6.839702 2.474952 5.506731 3.711962 0.000000 1.015095 7.127686 7.305359 5.904914 6.374606 4.579804 4.871204 3.375375 4.066799 2.107534 2.670441 7.260398 8.044293 7.382280 8.334179 5.998317 6.198783 6.715993 6.767112 3.700494 4.775007 2.482771 1.744159 0.000000 C10H13N 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 0 134.1137 AuxInfo=1/0/N:3,2,5,4,9,11,8,7,6,10,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24NCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s6;s7;s1s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4837186 0.7506536 0.5907769 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= 4278 NPrTT= 21591 LenC2= 4111 LenP2D= 14625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.87D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.794547381783 -442.866560489328 -0.072013107545 -443.010300007604 -0.143739518276 -443.009073236517 0.001226771087 -443.021490072168 -0.012416835651 -443.021836646086 -0.000346573918 -443.021851264581 -0.000014618495 -443.021853195445 -0.000001930864 -443.021938845107 -0.000085649662 -443.021938615069 0.000000230038 -443.021939067358 -0.000000452289 -443.021939100466 -0.000000033108 -443.021939111804 -0.000000011339 -443.021939111944 -0.000000000140 -443.021939111963 -0.000000000019 -443.021939111963 0.000000000000 -443.021939112 16 4.406214093768e+02 -2.198779787520e+03 7.302656883777e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691284. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.12D-15 1.33D-09 XBig12= 2.82D+02 1.11D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.12D-15 1.33D-09 XBig12= 7.62D+01 1.61D+00. 72 vectors produced by pass 2 Test12= 5.12D-15 1.33D-09 XBig12= 2.56D-01 6.65D-02. 72 vectors produced by pass 3 Test12= 5.12D-15 1.33D-09 XBig12= 9.35D-05 1.73D-03. 37 vectors produced by pass 4 Test12= 5.12D-15 1.33D-09 XBig12= 7.96D-09 8.27D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.33D-09 XBig12= 5.94D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 5.12D-15 1.33D-09 XBig12= 3.58D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.952 -3.127 117.303 0.263 -1.329 64.267 267.467 -10.879 227.862 0.982 -4.633 104.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766.700S 2017-06-10T12:42:06.000+02:00 -13.99584 -9.93527 -9.89453 -9.88639 -9.88506 -9.88426 -9.88396 -9.88372 -9.88347 -9.88254 -9.88030 -0.82686 -0.76021 -0.71348 -0.67848 -0.64682 -0.62887 -0.55853 -0.53669 -0.52917 -0.48525 -0.46237 -0.44700 -0.41369 -0.39984 -0.38111 -0.36832 -0.36518 -0.35220 -0.33639 -0.32885 -0.31980 -0.30938 -0.29657 -0.27706 -0.26151 -0.25821 -0.24198 -0.19944 -0.15493 -0.01982 0.00139 0.06572 0.09944 0.11240 0.11340 0.11472 0.11686 0.12563 0.12760 0.15306 0.16501 0.17021 0.17382 0.18689 0.19378 0.20006 0.20087 0.20792 0.23169 0.23695 0.24922 0.25186 0.26010 0.28147 0.28546 0.29731 0.30071 0.31365 0.33080 0.34523 0.35463 0.36066 0.37255 0.37793 0.38221 0.39332 0.40857 0.41381 0.42330 0.42859 0.43280 0.44438 0.45395 0.45927 0.47251 0.49345 0.50613 0.50861 0.52757 0.56264 0.57081 0.59605 0.61689 0.64977 0.66158 0.71083 0.74981 0.77067 0.78972 0.79980 0.84371 0.89517 0.91945 0.94509 0.97131 0.98314 0.98928 0.99530 1.02252 1.08692 1.10099 1.10910 1.12019 1.13617 1.14541 1.18215 1.20659 1.22225 1.29446 1.33222 1.40600 1.42398 1.46147 1.46801 22.32477 22.54373 22.58248 22.61327 22.62792 22.68235 22.69384 22.72289 22.74390 22.81870 31.50454 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.705912 -0.410685 -0.409100 -0.540100 -0.534723 0.317754 0.286928 -0.601176 -0.379969 0.508837 -0.453635 0.202238 0.203069 0.202148 0.202637 0.217296 0.214092 0.215477 0.210473 0.217874 0.223288 0.212653 0.300296 0.300241 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 -0.105375 -0.005378 -0.004315 -0.108712 -0.108773 0.317754 0.286928 -0.383302 -0.156681 0.508837 -0.240982 0.00000 5.12455290e-01 -3.11494782e-01 1.49813931e-02 1.53952223e+02 -3.12725055e+00 1.17302505e+02 2.62914184e-01 -1.32908284e+00 6.42670358e+01 -16.8928 -0.0008 -0.0006 0.0003 9.0759 11.7840 87.4552 124.5759 203.0005 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 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 87.4272 124.5720 202.9982 258.8867 294.9536 306.2152 329.9670 355.6766 396.9993 420.9746 431.4785 444.0983 525.7177 567.0246 608.2776 703.2694 724.1213 725.7775 805.3773 825.6273 860.8343 863.9482 906.0545 920.3147 935.9215 943.8374 993.4071 1036.8599 1082.0784 1091.9529 1126.2397 1131.3624 1160.6228 1176.2636 1212.4980 1235.3464 1247.5254 1279.4775 1314.9334 1332.2680 1336.8493 1344.1568 1353.0633 1386.5949 1443.7955 1453.8721 1460.7766 1468.4656 1474.1646 1512.8748 1585.4086 1631.9495 1642.0193 2945.9235 2953.0228 2974.1094 2975.5185 3009.1697 3013.8290 3034.7959 3043.7403 3095.9599 3101.3285 3129.0553 3570.5423 3711.9499 2.7292 2.7106 2.7824 3.4411 1.9292 1.2377 2.6600 1.0397 3.6935 3.1078 2.5437 3.2754 3.6381 2.6040 3.2013 2.5176 4.9217 3.4348 1.4306 1.5482 1.9216 1.9627 1.5393 2.4839 2.7175 1.3622 2.2377 1.4822 1.8395 1.6813 1.6443 1.1730 1.4806 1.5560 1.9736 1.4193 1.2869 1.2501 1.9934 1.5026 1.7237 1.4145 1.7852 5.4901 3.3614 1.1394 1.1038 1.0923 1.0982 3.0792 6.7765 1.9467 1.9964 1.0649 1.0639 1.0622 1.0638 1.0933 1.0948 1.0988 1.1044 1.0904 1.0865 1.0965 1.0446 1.1040 0.0123 0.0248 0.0676 0.1359 0.0989 0.0684 0.1706 0.0775 0.3430 0.3245 0.2790 0.3806 0.5924 0.4933 0.6979 0.7336 1.5205 1.0660 0.5467 0.6218 0.8390 0.8631 0.7445 1.2395 1.4025 0.7150 1.3011 0.9389 1.2690 1.1811 1.2289 0.8846 1.1751 1.2684 1.7095 1.2761 1.1800 1.2057 2.0307 1.5714 1.8150 1.5057 1.9256 6.2192 4.1284 1.4189 1.3877 1.3878 1.4061 4.1523 10.0355 3.0546 3.1714 5.4451 5.4663 5.5357 5.5491 5.8327 5.8589 5.9628 6.0280 6.1579 6.1570 6.3251 7.8466 8.9627 1.4949 0.7068 9.4034 2.4790 10.9903 284.5128 23.3867 0.7733 0.1534 1.7656 4.3192 2.0501 0.4858 2.0292 1.5768 2.7815 0.3287 3.8387 27.9635 22.6341 9.5056 12.1207 14.7461 2.8511 2.3159 1.4635 2.9116 1.2291 1.0316 0.1239 11.6198 3.7147 1.6077 5.1935 2.2486 6.1780 7.5250 3.5178 38.7197 1.9221 11.4688 1.2083 9.5347 12.4545 5.2171 1.2941 12.2623 11.3222 10.0048 104.4501 12.8466 1.8304 295.8990 44.7069 29.8277 31.6742 36.9232 61.8874 21.8284 78.5994 77.0167 29.7398 17.6984 31.9902 57.3622 17.8167 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.16 -0.07 0.01 0.12 0.07 0.01 0.18 0.01 -0.02 -0.16 -0.01 -0.01 -0.05 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.01 -0.29 0.04 0.13 -0.03 0.01 0.26 0.30 0.01 0.17 0.03 0.01 0.38 -0.06 0.09 -0.34 0.16 -0.20 -0.21 0.05 0.06 -0.15 -0.13 -0.14 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.01 0.06 0.00 0.01 0.19 0.00 0.01 0.24 0.00 0.00 0.12 0.04 0.04 -0.12 0.00 -0.05 0.05 -0.01 0.00 -0.05 -0.01 0.02 0.21 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 -0.01 -0.16 0.00 0.00 0.00 0.00 -0.01 -0.19 0.15 0.19 -0.10 0.01 0.02 -0.29 -0.03 -0.20 0.03 0.00 -0.03 0.08 0.03 0.03 -0.08 -0.09 -0.05 -0.07 0.04 -0.12 0.43 -0.06 0.27 0.30 0.00 0.00 0.12 0.00 -0.01 -0.25 0.00 -0.01 -0.32 0.00 0.01 0.26 0.00 0.00 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