Gaussian 09 GINC-KIMIK2102 CBGUSER 000139517 EM64L-G09RevD.01 15-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 124.099 0 1 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,1,2/CRV:6.3,7.3,8.3,10.2/rA:24NN2C3C3C3CCCCCHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s3;s6;s7;s6;s6;s7;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6905.inp" -scrdir="/scratch/" chk=000139517.chk nprocshared=8 mem=21GB #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 000139517 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 4 15 5 4 5 8 6 7 9 11 12 10 13 14 16 17 18 19 20 21 22 23 24 1.3439 1.364 1.0125 1.3358 1.3735 1.4078 1.4732 1.4727 1.4736 1.5347 1.097 1.0966 1.5342 1.0973 1.0967 1.0946 1.0947 1.0947 1.0952 1.0944 1.0951 1.0951 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 4 5 1 1 3 2 2 3 4 4 4 9 9 11 5 5 5 10 10 13 3 3 3 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 15 15 5 5 8 8 3 6 6 3 7 7 9 11 12 11 12 12 10 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 113.8284 118.1726 127.999 103.125 104.478 127.5673 127.9547 105.8646 121.9555 132.1799 112.7041 119.4712 127.8247 112.8888 110.1094 109.9286 108.7212 108.814 106.1426 112.847 110.0933 110.1056 108.6914 108.8419 106.0184 111.7041 111.1671 110.3292 107.2544 108.0616 108.1765 110.9906 110.1783 111.0187 108.2914 107.974 108.2885 111.1001 110.1664 110.9989 108.2504 107.9605 108.2614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 2 2 15 15 1 1 5 5 8 8 4 4 8 8 4 4 4 5 5 5 1 1 1 3 3 3 2 2 2 3 3 3 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 1 1 1 1 1 1 2 2 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 7 2 2 4 4 4 4 5 5 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 3 6 3 6 3 7 1 6 1 6 2 7 2 7 16 17 18 16 17 18 9 11 12 9 11 12 10 13 14 10 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 0.0161 -179.939 -0.0252 179.921 179.9246 -0.1292 -0.0007 179.9981 0.0222 -179.9162 179.9791 0.0407 -0.014 179.9873 -179.9706 0.0307 22.5173 142.284 -97.7031 -157.5356 -37.769 82.2439 90.0766 -31.6314 -148.2265 -89.9933 148.2987 31.7037 -89.995 31.6342 148.1732 90.0036 -148.3672 -31.8282 -60.167 179.8899 59.9324 62.321 -57.622 -177.5796 177.5092 57.5661 -62.3914 -60.0265 -179.9812 60.1156 177.5552 57.6005 -62.3026 62.5152 -57.4395 -177.3426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 3916 NPrTT= 19558 LenC2= 3782 LenP2D= 13404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.26D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00082 0.00259 0.00298 0.00311 0.00838 0.01522 0.01744 0.01939 0.02987 0.04078 0.04157 0.04304 0.05382 0.05490 0.05497 0.05501 0.05555 0.05567 0.07269 0.07378 0.09594 0.09734 0.12944 0.13040 0.15508 0.15839 0.15982 0.15996 0.16004 0.16032 0.16110 0.16215 0.16346 0.16557 0.20065 0.21695 0.22238 0.24637 0.24950 0.25369 0.28929 0.29411 0.31470 0.34004 0.34037 0.34065 0.34085 0.34212 0.34222 0.34258 0.34268 0.34302 0.34335 0.34339 0.34487 0.34595 0.35518 0.35818 0.37352 0.42387 0.45349 0.45727 0.50192 0.55634 0.58566 RFO step: Lambda=-7.84883457D-10. 1 2 0.00095752 0.00000059 0.00000043 0.00000001 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 A39 A40 A41 A42 A43 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 2.62819 2.62265 1.92285 2.59206 2.66427 2.72096 2.84898 2.84687 2.84912 2.93494 2.09397 2.09171 2.93229 2.08827 2.09473 2.08905 2.09347 2.08927 2.08764 2.08913 2.08696 2.08863 2.08954 2.08705 1.98106 2.07122 2.23060 1.80977 1.84287 2.21657 2.22374 1.84432 2.14441 2.29421 1.94675 2.09599 2.24042 1.97799 1.91718 1.90136 1.90894 1.90157 1.85252 1.97523 1.88884 1.91389 1.91086 1.90363 1.86837 1.94611 1.95752 1.94059 1.87114 1.87682 1.86730 1.93788 1.93440 1.93141 1.88981 1.87948 1.88900 1.94223 1.93441 1.92801 1.88460 1.88306 1.88965 0.00480 3.12208 -0.00461 -3.12469 -3.11920 0.04391 -0.00308 3.12991 0.00238 3.11987 -3.14019 -0.02271 0.00047 -3.13164 -3.14014 0.01094 -0.40585 1.69292 -2.50026 2.73456 -1.44986 0.64015 1.71697 -0.42397 -2.44629 -1.39698 2.74527 0.72294 -1.84558 0.27546 2.30787 1.28582 -2.87633 -0.84392 -1.04722 3.13481 1.03896 1.09828 -1.00287 -3.09872 3.11617 1.01501 -1.08084 -1.04774 3.13797 1.04353 3.12684 1.02936 -1.06507 1.08773 -1.00975 -3.10419 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00004 0.00007 0.00011 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00030 0.00031 0.00030 0.00028 0.00029 0.00029 -0.00158 -0.00159 -0.00159 -0.00152 -0.00153 -0.00153 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00001 0.00005 0.00000 0.00001 -0.00002 -0.00006 -0.00007 -0.00011 0.00001 0.00000 0.00006 0.00005 -0.00059 -0.00055 -0.00057 -0.00064 -0.00061 -0.00063 -0.00017 -0.00016 -0.00017 -0.00012 -0.00012 -0.00012 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00002 0.00010 0.00008 0.00016 0.00001 0.00001 -0.00001 -0.00010 -0.00007 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00029 -0.00025 -0.00027 -0.00036 -0.00032 -0.00034 -0.00174 -0.00175 -0.00176 -0.00164 -0.00165 -0.00165 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 2.62817 2.62265 1.92284 2.59205 2.66428 2.72097 2.84897 2.84686 2.84911 2.93498 2.09397 2.09169 2.93229 2.08827 2.09473 2.08905 2.09348 2.08928 2.08764 2.08914 2.08696 2.08863 2.08954 2.08705 1.98107 2.07121 2.23060 1.80978 1.84287 2.21660 2.22371 1.84430 2.14441 2.29422 1.94675 2.09599 2.24041 1.97799 1.91722 1.90133 1.90892 1.90158 1.85252 1.97524 1.88884 1.91390 1.91086 1.90362 1.86837 1.94613 1.95754 1.94056 1.87115 1.87681 1.86728 1.93790 1.93440 1.93141 1.88980 1.87948 1.88901 1.94222 1.93440 1.92802 1.88460 1.88307 1.88966 0.00479 3.12201 -0.00460 -3.12459 -3.11912 0.04407 -0.00308 3.12993 0.00237 3.11976 -3.14026 -0.02287 0.00047 -3.13164 -3.14007 0.01100 -0.40614 1.69267 -2.50052 2.73420 -1.45018 0.63981 1.71523 -0.42572 -2.44805 -1.39862 2.74362 0.72129 -1.84556 0.27548 2.30789 1.28584 -2.87631 -0.84389 -1.04723 3.13481 1.03895 1.09831 -1.00283 -3.09869 3.11619 1.01505 -1.08081 -1.04772 3.13799 1.04355 3.12685 1.02938 -1.06506 1.08775 -1.00972 -3.10416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.003955 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.274998e-09 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 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 4 15 5 4 5 8 6 7 9 11 12 10 13 14 16 17 18 19 20 21 22 23 24 1.3908 1.3878 1.0175 1.3717 1.4099 1.4399 1.5076 1.5065 1.5077 1.5531 1.1081 1.1069 1.5517 1.1051 1.1085 1.1055 1.1078 1.1056 1.1047 1.1055 1.1044 1.1053 1.1057 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 4 4 5 1 1 3 2 2 3 4 4 4 9 9 11 5 5 5 10 10 13 3 3 3 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 4 15 2 2 15 15 1 1 5 5 8 8 4 4 8 8 4 4 4 5 5 5 1 1 1 3 3 3 2 2 2 3 3 3 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 1 1 1 1 1 1 2 2 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 2 2 4 4 4 4 5 5 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 3 6 3 6 3 7 1 6 1 6 2 7 2 7 16 17 18 16 17 18 9 11 12 9 11 12 10 13 14 10 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 0.2752 178.8819 -0.2643 -179.0315 -178.7171 2.5157 -0.1767 179.3309 0.1366 178.7551 -179.9194 -1.3009 0.027 -179.4296 -179.9166 0.6268 -23.2533 96.9972 -143.2541 156.6787 -83.0707 36.6779 98.3754 -24.2915 -140.1621 -80.041 157.2921 41.4215 -105.7438 15.7828 132.231 73.6721 -164.8014 -48.3532 -60.0011 179.6115 59.5283 62.9271 -57.4603 -177.5435 178.5431 58.1558 -61.9274 -60.0311 179.7923 59.7899 179.1547 58.9782 -61.0243 62.3222 -57.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 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1.07036 -0.80243 -0.82229 -0.35709 0.38797 -0.17462 -0.20005 0.54035 -0.12102 0.00742 -0.08102 0.03920 -0.06746 0.05844 -0.07524 0.01809 0.07145 0.01784 0.00087 0.00564 -0.00001 0.00009 -0.00012 -0.00005 -0.00009 -0.00005 -0.00008 -0.00020 -0.00016 -0.00038 0.00081 0.01164 0.01435 0.02340 0.06534 0.00665 0.00605 0.10451 0.00816 -0.06519 0.02210 0.02530 -0.00510 -0.02524 0.08059 0.12661 -0.01313 -0.07931 -0.00203 0.02981 0.06927 -0.02547 -0.05384 -0.15892 -0.13173 -0.00337 -0.00256 -0.00820 0.00700 0.00231 -0.00516 -0.00155 0.00659 0.01019 -0.03622 0.02836 0.01520 -0.03386 0.02665 -0.02758 0.01322 -0.03257 -0.04695 -0.06896 -0.07842 0.02231 0.01562 0.02273 0.04107 0.08945 -0.00968 -0.01999 -0.06432 0.00044 -0.04065 -0.03595 0.01840 -0.06615 -0.02655 0.01744 0.00753 -0.01259 -0.01886 0.02106 -0.03930 -0.01197 0.01711 -0.02790 0.02189 -0.00405 0.06835 -0.06287 -0.03040 0.02500 -0.07311 0.03167 0.00630 0.00603 0.04673 0.00027 -0.15871 -0.05910 -0.02367 -0.03779 0.02685 0.10958 0.11991 -0.29628 0.09955 0.20622 0.00368 -0.07625 -0.04028 0.03382 0.15975 -0.94717 0.32770 0.44556 -0.02447 -0.22419 0.19639 0.78928 0.14783 0.25174 0.09366 0.07359 -0.19425 -0.18834 0.01635 -0.00879 0.00987 -0.00711 0.00769 -0.00294 -0.00059 0.00507 -0.00244 -0.00594 0.00017 -0.00051 0.00066 0.00025 -0.00092 0.00030 0.00023 0.00164 -0.00043 0.00344 0.00278 0.00481 -0.00092 0.00148 0.00223 0.00271 0.00019 0.02777 -0.00402 -0.01777 0.01310 0.01375 -0.00856 -0.02099 0.04501 0.05902 -0.00565 -0.03580 0.00341 0.02635 0.05083 -0.03751 -0.04677 -0.11826 -0.11769 -0.00174 -0.01369 0.00954 -0.03052 -0.09385 -0.08114 -0.20484 0.15467 0.35687 -0.44113 0.52455 -0.00020 -0.15462 0.56825 -0.12433 -0.03244 -0.46737 -0.93352 -0.60310 -0.94686 0.30391 0.30253 0.12310 -0.15874 1.28957 0.25890 -0.16307 -0.69239 0.20654 0.09255 0.05428 0.15131 -0.43846 -0.24819 0.27673 -0.23889 0.42376 -0.42490 -0.37425 -0.31546 -0.42003 -0.09663 -0.65202 0.43251 0.10444 0.43594 -0.49228 -0.58546 0.21627 -0.01626 -0.37435 0.13192 0.14174 0.17840 -0.01724 -0.31710 -0.30400 -0.12296 -0.32612 0.56824 -0.98526 -0.14211 0.64124 -0.32330 -0.55742 0.24648 0.09561 -0.16583 0.12832 -0.49347 1.94833 -0.16103 -0.93478 -0.14516 0.23193 -0.00102 -1.18965 -0.86829 -0.23509 -0.23310 0.38201 0.06799 0.32569 -0.05811 0.01339 -0.05773 0.08373 -0.09679 0.04259 0.04238 -0.07005 0.00488 0.03186 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15917 0.83104 0.83782 0.71402 0.94899 1.01561 1.15010 0.11690 0.19794 0.43971 1.15990 0.83012 0.89942 0.78316 0.84789 1.10085 0.93137 -0.01157 0.21414 0.29502 1.17420 0.81392 0.74517 0.38218 0.90689 0.91261 0.84771 -0.01092 -0.03978 0.24744 1.17426 0.81400 0.75779 0.27611 0.94455 0.82495 0.84940 -0.11578 -0.05057 0.19917 1.17428 0.81394 0.76604 0.32373 0.93967 0.85559 0.82715 -0.08795 0.06603 0.23181 1.17417 0.81424 0.72176 0.63846 0.88165 0.93950 0.89223 0.12540 0.23098 0.11455 1.17418 0.81422 0.72360 0.64380 0.88808 0.93897 0.88410 0.13670 0.18519 0.10679 1.17413 0.81430 0.72368 0.69832 0.93734 0.89181 0.93237 0.24062 0.17121 0.23007 1.17424 0.81434 0.72934 0.66374 0.91850 0.92700 0.86982 0.20796 0.23162 0.12810 1.17424 0.81434 0.72961 0.66551 0.91445 0.92622 0.87370 0.20753 0.24208 0.13929 0.51737 0.26907 0.51609 0.25166 0.51508 0.25741 0.51878 0.27588 0.49820 0.18597 0.51508 0.26010 0.51406 0.25217 0.51388 0.24625 0.51494 0.26618 0.51575 0.26228 0.51405 0.26112 0.51585 0.27533 0.51657 0.26669 0.51376 0.25124 -2.4874 -1.0215 0.0601 2.6897 -56.4966 -60.2180 -63.3537 -5.4330 0.0052 -0.7765 3.5262 -0.1952 -3.3310 -5.4330 0.0052 -0.7765 -4.1914 17.6296 8.7164 -14.5062 6.2547 5.8338 0.3382 3.7086 2.2472 -0.5202 -1558.5493 -484.9920 -247.4448 4.1374 0.9651 -29.0153 2.0425 1.1555 -3.8669 -343.5317 -315.8695 -120.6229 -0.1482 -0.6106 2.0864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,1,2/CRV:6.3,7.3,8.3,10.2/rA:24NN2C3C3C3CCCCCHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s3;s6;s7;s6;s6;s7;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390777 0.000000 2.229558 2.324854 0.000000 1.387846 2.323810 1.409869 0.000000 2.172287 1.371659 1.439869 2.269806 0.000000 2.542610 3.751401 2.658795 1.506500 3.759872 0.000000 3.617815 2.495660 2.653532 3.746949 1.507692 5.207114 0.000000 3.701389 3.780698 1.507617 2.611325 2.642677 3.315357 3.291656 0.000000 3.484394 4.613275 3.458516 2.556346 4.565896 1.553106 5.924731 3.854988 0.000000 4.514209 3.497979 3.387636 4.523562 2.553839 5.880724 1.551702 3.698825 6.231241 0.000000 2.679180 4.033179 3.487806 2.151943 4.361640 1.108079 5.856901 4.321828 2.186727 6.660149 0.000000 3.344842 4.409927 2.896233 2.139441 4.173001 1.106883 5.510977 3.120423 2.180361 6.244644 1.770591 0.000000 3.892777 2.563061 3.494159 4.359776 2.129860 5.862034 1.105065 4.324381 6.661644 2.184684 6.359959 6.245706 0.000000 4.253051 3.280201 2.914553 4.152200 2.150881 5.519644 1.108484 3.156622 6.350705 2.181850 6.210311 5.607610 1.779949 0.000000 1.017526 2.080289 3.224082 2.166261 3.131813 2.866804 4.511165 4.664483 3.738912 5.395876 2.612475 3.767742 4.631882 5.183979 0.000000 4.087441 4.468360 2.171834 2.796893 3.506719 2.997079 4.315013 1.105479 3.566472 4.803604 3.995166 2.470335 5.299877 4.106791 4.946886 0.000000 4.257713 4.292755 2.181737 3.208828 3.149390 3.812345 3.615561 1.107817 3.919739 3.543130 4.890393 3.740473 4.701976 3.616855 5.203946 1.781565 0.000000 4.343647 4.147436 2.167971 3.432849 2.866867 4.264489 3.061638 1.105594 4.941235 3.562839 5.195119 3.969179 4.079425 2.571315 5.335065 1.783497 1.779131 0.000000 3.361018 4.461135 3.810618 2.834374 4.643617 2.205481 5.995756 4.467437 1.104732 6.203645 2.558151 3.106331 6.627013 6.594550 3.443768 4.401491 4.438994 5.547555 0.000000 4.424432 5.634705 4.449384 3.508003 5.616558 2.203545 6.985938 4.693810 1.105522 7.309680 2.520393 2.517681 7.728124 7.353182 4.546197 4.200127 4.762620 5.758707 1.791282 0.000000 3.916654 4.809407 3.276568 2.824919 4.469348 2.200499 5.660774 3.312840 1.104371 5.762013 3.107522 2.538908 6.520628 6.028738 4.390680 3.072082 3.126026 4.412682 1.783641 1.790465 0.000000 4.713891 3.965474 3.183305 4.404848 2.835221 5.596231 2.207784 3.099682 5.787645 1.105257 6.501209 5.862160 3.111382 2.552493 5.654142 4.178552 2.692105 3.031432 5.868436 6.820006 5.157758 0.000000 5.531389 4.415014 4.388863 5.577118 3.506653 6.945894 2.202469 4.549230 7.318626 1.105739 7.723374 7.253549 2.529057 2.517195 6.395445 5.646732 4.376627 4.205364 7.303886 8.389220 6.811074 1.788504 0.000000 4.397722 3.396696 3.729275 4.610701 2.820512 5.946564 2.196816 4.292239 6.144241 1.104421 6.655207 6.486577 2.536014 3.102405 5.158570 5.365721 4.047479 4.388361 5.922709 7.239961 5.743525 1.786438 1.791105 0.000000 2.2502588 0.8435630 0.7047888 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= 127 127 127 127 127 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 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 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 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 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 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 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 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 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= 3916 NPrTT= 19558 LenC2= 3768 LenP2D= 13326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -421.899877652509 -421.965695952670 -0.065818300161 -422.126166211054 -0.160470258383 -422.132359702195 -0.006193491141 -422.159755746653 -0.027396044458 -422.160518325970 -0.000762579317 -422.160619692678 -0.000101366708 -422.160627931394 -0.000008238715 -422.160557035742 0.000070895652 -422.160557217594 -0.000000181853 -422.160557302803 -0.000000085209 -422.160557345506 -0.000000042702 -422.160557352298 -0.000000006793 -422.160557352669 -0.000000000370 -422.160557352689 -0.000000000020 -422.160557352685 0.000000000004 -422.160557353 16 4.208252172273e+02 -2.060056208248e+03 6.777336415613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.78626813e-01 -4.01877327e-01 2.36596885e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028923375 0.026461622 -0.003185826 0.020707730 0.026116092 -0.002345583 0.004176711 -0.008573814 -0.003158320 -0.020379507 0.003935877 0.003183241 0.027444154 -0.012816201 0.004734918 -0.011621308 -0.003452813 0.000147192 0.015158144 -0.004302202 0.001772845 0.000417837 -0.010272519 0.001189931 -0.002941935 -0.000839627 -0.001995243 0.002440435 -0.000813094 -0.001729153 -0.003675421 0.005119950 0.003941319 -0.000506273 -0.004291499 0.003929242 0.001244604 0.005111069 0.002024781 0.000613735 -0.005887157 0.003941555 -0.004704339 0.002662494 0.000180215 -0.005410835 -0.003477680 -0.000896159 0.004933555 -0.004166653 -0.002033274 0.001528629 -0.006258819 0.006970262 0.000777781 0.004360515 -0.004408434 -0.007347971 -0.001483134 -0.001196179 0.002644645 -0.004477895 -0.003070025 -0.002947765 -0.005235297 -0.003774473 0.007423877 -0.002176284 -0.001172213 -0.001053109 0.004757070 -0.003050620 0.028923375 0.008604211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.171358148996 -422.171365349092 -0.000007200096 -422.171365282792 0.000000066300 -422.171365371957 -0.000000089166 -422.171365374143 -0.000000002186 -422.171365374981 -0.000000000838 -422.171365375002 -0.000000000021 -422.171365375010 -0.000000000008 -422.171365375 8 4.199854928194e+02 -2.039516329721e+03 6.680020428743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 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 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 -14.050515 -14.000433 -9.929923 -9.913479 -9.907281 -9.891882 -9.891808 -9.890846 -9.889096 -9.876288 -0.939002 -0.750626 -0.728467 -0.680488 -0.671955 -0.627263 -0.571954 -0.568769 -0.505905 -0.486737 -0.455628 -0.407180 -0.395791 -0.387536 -0.373053 -0.363751 -0.355505 -0.349413 -0.339765 -0.333786 -0.320135 -0.314780 -0.308512 -0.293438 -0.284053 -0.219768 -0.201667 -0.191544 -0.008368 0.036887 0.063254 0.077619 0.100778 0.105386 0.116135 0.121616 0.135282 0.145731 0.150055 0.152842 0.158614 0.164097 0.169979 0.178046 0.181652 0.194100 0.195778 0.204295 0.211466 0.226541 0.238302 0.249290 0.253943 0.267858 0.275491 0.289702 0.296076 0.307844 0.314030 0.334989 0.347090 0.360382 0.372176 0.377355 0.385660 0.405548 0.418540 0.431073 0.440332 0.462731 0.474342 0.484974 0.505569 0.523337 0.547460 0.558173 0.576019 0.593443 0.620424 0.641081 0.684383 0.742296 0.745387 0.825629 0.846454 0.894825 0.924406 0.925218 0.954199 0.996576 1.034993 1.048539 1.062002 1.071860 1.085539 1.097251 1.111884 1.115502 1.119644 1.144624 1.192625 1.201047 1.231460 1.300025 1.308007 1.364862 1.403549 1.491833 22.377683 22.548628 22.590733 22.622535 22.637163 22.649533 22.672776 22.776045 31.454711 31.551887 22.045264 22.048499 15.955490 15.957875 15.954426 15.957641 15.954407 15.956628 15.957642 15.957741 1.905706 1.790470 1.571646 1.505024 1.512022 1.488237 1.410815 1.454590 1.552232 1.529881 1.316112 1.083663 1.038535 1.065183 1.180146 1.047759 1.164990 1.248887 1.247847 1.169608 1.329052 1.192974 1.105648 1.232877 1.220762 1.921779 1.532179 1.428511 1.938052 1.595950 1.340724 1.080012 1.026912 1.041078 0.984662 1.085078 1.121710 1.200824 1.229985 1.087031 1.389980 1.146617 0.989958 1.228017 1.243864 1.183879 1.264556 1.325081 1.133922 1.106658 1.222204 1.380277 1.266175 1.327616 1.803120 1.321233 1.386726 1.617110 1.655439 1.636253 1.496039 1.585896 2.340712 2.102179 1.986256 1.876425 2.543141 1.936158 2.068879 2.210855 2.042134 1.701241 1.904418 3.280826 2.235136 1.750181 2.548246 2.037829 1.869633 1.935082 2.223301 2.797790 2.293590 2.625232 2.871132 3.121101 3.090238 2.776859 3.033469 3.069838 2.688264 2.926284 2.545095 2.580837 2.619104 2.541923 2.608191 2.646061 2.597026 2.790104 2.691037 2.543923 2.959115 3.025552 2.593386 2.741837 3.501647 3.961864 57.417175 57.418092 57.404419 57.398510 57.392643 57.381112 57.382102 57.391754 80.088849 80.050384 4.199854928194D+02 PT2024.500S 2017-07-15T06:31:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C C C H H H H H H H H H H H H H H -0.411301 -0.050293 0.020578 0.326123 0.089707 -0.532944 -0.495629 -0.813840 -0.664636 -0.686961 0.213557 0.232251 0.227511 0.205346 0.315832 0.224818 0.233764 0.239869 0.218878 0.221976 0.224829 0.208819 0.216739 0.235006 0.00000 -9.89188 -9.89181 -9.89085 -9.88910 -9.87629 -0.93900 -0.75063 -0.72847 -0.68049 -0.67196 -0.62726 -0.57195 -0.56877 -0.50591 -0.48674 -0.45563 -0.40718 -0.39579 -0.38754 -0.37305 -0.36375 -0.35551 -0.34941 -0.33976 -0.33379 -0.32014 -0.31478 -0.30851 -0.29344 -0.28405 -0.21977 -0.20167 -0.19154 -0.00837 0.03689 0.06325 0.07762 0.10078 0.10539 0.11613 0.12162 0.13528 0.14573 0.15005 0.15284 0.15861 0.16410 0.16998 0.17805 0.18165 0.19410 0.19578 0.20429 0.21147 0.22654 0.23830 0.24929 0.25394 0.26786 0.27549 0.28970 0.29608 0.30784 0.31403 0.33499 0.34709 0.36038 0.37218 0.37736 0.38566 0.40555 0.41854 0.43107 0.44033 0.46273 0.47434 0.48497 0.50557 0.52334 0.54746 0.55817 0.57602 0.59344 0.62042 0.64108 0.68438 0.74230 0.74539 0.82563 0.84645 0.89483 0.92441 0.92522 0.95420 0.99658 1.03499 1.04854 1.06200 1.07186 1.08554 1.09725 1.11188 1.11550 1.11964 1.14462 1.19262 1.20105 1.23146 1.30002 1.30801 1.36486 1.40355 1.49183 22.37768 22.54863 22.59073 22.62253 22.63716 22.64953 22.67278 22.77605 31.45471 31.55189 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 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 -14.05051 -14.00043 -9.92992 -9.91348 -9.90728 -9.89188 -9.89181 -9.89085 -9.88910 -9.87629 -0.93900 -0.75063 -0.72847 -0.68049 -0.67196 -0.62726 -0.57195 -0.56877 -0.50591 -0.48674 -0.45563 -0.40718 -0.39579 -0.38754 -0.37305 -0.36375 -0.35551 -0.34941 -0.33976 -0.33379 -0.32014 -0.31478 -0.30851 -0.29344 -0.28405 -0.21977 -0.20167 -0.19154 -0.00837 0.03689 0.06325 0.07762 0.10078 0.10539 0.11613 0.12162 0.13528 0.14573 0.15005 0.15284 0.15861 0.16410 0.16998 0.17805 0.18165 0.19410 0.19578 0.20429 0.21147 0.22654 0.23830 0.24929 0.25394 0.26786 0.27549 0.28970 0.29608 0.30784 0.31403 0.33499 0.34709 0.36038 0.37218 0.37736 0.38566 0.40555 0.41854 0.43107 0.44033 0.46273 0.47434 0.48497 0.50557 0.52334 0.54746 0.55817 0.57602 0.59344 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15924 0.83104 0.83608 0.73991 0.93297 1.00096 1.14356 0.14643 0.19620 0.45228 1.16006 0.83001 0.90681 0.81348 0.81361 1.08453 0.92346 0.00974 0.22998 0.31064 1.17429 0.81399 0.74225 0.44403 0.88604 0.89439 0.83866 -0.03029 -0.04047 0.25401 1.17436 0.81408 0.75695 0.31768 0.92746 0.80816 0.83500 -0.12679 -0.05074 0.21023 1.17439 0.81402 0.76515 0.36525 0.92115 0.83924 0.80928 -0.08786 0.04946 0.24039 1.17424 0.81426 0.72065 0.65490 0.86518 0.93000 0.88513 0.12783 0.21207 0.11659 1.17424 0.81425 0.72210 0.65672 0.86932 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-1.1733 -0.1760 2.7032 -55.6024 -60.6451 -63.8776 -5.8269 -0.5204 -0.6644 4.4393 -0.6034 -3.8359 -5.8269 -0.5204 -0.6644 -3.5823 12.0663 1.2216 -15.9930 5.2580 4.5271 0.3887 1.6143 1.4514 -2.3287 -1578.2214 -516.7535 -252.1112 7.3402 -14.2752 -31.0984 -24.9150 -14.3640 -30.7780 -352.7267 -318.1996 -127.5266 -11.3749 -9.7594 2.2436 0 -422.1713654 6.53E-9 4.149E-6 3.3005122,-0.4486312,-2.851881,-4.3321304,-0.3868954,-0.4939849 C01 [X(C8H14N2)] -0.9556287 -0.4616213 -0.0692253 @ 0.000009558 -0.000004226 0.000000672 -0.000008233 0.000000450 -0.000006627 0.000001902 -0.000007482 -0.000004067 -0.000010674 0.000011637 -0.000004288 0.000003163 0.000005899 0.000000274 0.000006303 -0.000002097 0.000004051 -0.000004993 0.000003821 0.000003247 -0.000003939 0.000005883 0.000006090 -0.000000789 -0.000005727 -0.000008340 0.000001068 -0.000000209 0.000000676 -0.000001970 -0.000000587 -0.000004736 -0.000001167 0.000000762 -0.000000802 -0.000000756 0.000003424 -0.000001619 0.000000549 0.000003262 0.000001970 -0.000001282 0.000000179 -0.000007099 0.000002237 0.000000870 0.000005329 0.000002809 -0.000002712 0.000004264 0.000002341 0.000002119 0.000005759 -0.000000105 -0.000004924 -0.000003023 0.000000412 -0.000004039 -0.000001876 0.000000800 -0.000002443 0.000001808 0.000001104 -0.000001622 0.000004330 0.000000799 0.000000047 0.000003467 0.000000867 -0.000002285 0.000000539 124.099 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,1,2/CRV:6.3,7.3,8.3,10.2/rA:24NN2C3C3C3CCCCCHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s3;s6;s7;s6;s6;s7;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000139517 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,1,2/CRV:6.3,7.3,8.3,10.2/rA:24NN2C3C3C3CCCCCHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s3;s6;s7;s6;s6;s7;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14030.inp" -scrdir="/scratch/" chk=000139517-Freq.chk nprocshared=8 mem=21GB #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 000139517 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000038 0.062583 0.023386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.079282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.3574508698 128 296 128 38 38 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 0 124.099 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,1,2/CRV:6.3,7.3,8.3,10.2/rA:24NN2C3C3C3CCCCCHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s3;s6;s7;s6;s6;s7;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390777 0.000000 2.229558 2.324853 0.000000 1.387845 2.323809 1.409870 0.000000 2.172287 1.371659 1.439869 2.269806 0.000000 2.542610 3.751402 2.658796 1.506500 3.759873 0.000000 3.617815 2.495660 2.653531 3.746948 1.507691 5.207115 0.000000 3.701389 3.780698 1.507617 2.611325 2.642677 3.315357 3.291656 0.000000 3.484394 4.613274 3.458516 2.556346 4.565896 1.553105 5.924730 3.854988 0.000000 4.514209 3.497978 3.387635 4.523562 2.553839 5.880725 1.551702 3.698825 6.231241 0.000000 2.679179 4.033178 3.487806 2.151942 4.361640 1.108079 5.856901 4.321827 2.186727 6.660149 0.000000 3.344841 4.409927 2.896233 2.139441 4.173001 1.106883 5.510977 3.120423 2.180361 6.244644 1.770591 0.000000 3.892776 2.563060 3.494158 4.359775 2.129860 5.862034 1.105065 4.324380 6.661643 2.184683 6.359958 6.245706 0.000000 4.253050 3.280200 2.914552 4.152200 2.150881 5.519644 1.108483 3.156622 6.350704 2.181850 6.210310 5.607610 1.779949 0.000000 1.017527 2.080289 3.224081 2.166261 3.131814 2.866804 4.511165 4.664483 3.738912 5.395876 2.612474 3.767742 4.631882 5.183979 0.000000 4.087441 4.468359 2.171835 2.796893 3.506719 2.997079 4.315012 1.105479 3.566471 4.803604 3.995166 2.470335 5.299877 4.106791 4.946886 0.000000 4.257713 4.292755 2.181738 3.208828 3.149390 3.812345 3.615560 1.107816 3.919739 3.543130 4.890393 3.740473 4.701976 3.616854 5.203946 1.781566 0.000000 4.343647 4.147436 2.167972 3.432849 2.866868 4.264489 3.061637 1.105595 4.941234 3.562839 5.195119 3.969179 4.079425 2.571316 5.335065 1.783497 1.779131 0.000000 3.361018 4.461135 3.810619 2.834374 4.643618 2.205481 5.995756 4.467437 1.104732 6.203646 2.558150 3.106331 6.627013 6.594550 3.443768 4.401492 4.438995 5.547555 0.000000 4.424432 5.634705 4.449384 3.508003 5.616559 2.203544 6.985938 4.693810 1.105523 7.309680 2.520393 2.517681 7.728123 7.353182 4.546197 4.200127 4.762621 5.758707 1.791282 0.000000 3.916654 4.809407 3.276569 2.824919 4.469348 2.200499 5.660773 3.312840 1.104371 5.762013 3.107522 2.538908 6.520628 6.028738 4.390680 3.072081 3.126026 4.412681 1.783642 1.790465 0.000000 4.713890 3.965474 3.183305 4.404848 2.835221 5.596231 2.207784 3.099682 5.787644 1.105257 6.501208 5.862161 3.111382 2.552492 5.654143 4.178552 2.692105 3.031432 5.868437 6.820006 5.157758 0.000000 5.531389 4.415014 4.388863 5.577118 3.506653 6.945894 2.202469 4.549230 7.318626 1.105739 7.723373 7.253550 2.529057 2.517195 6.395446 5.646733 4.376627 4.205364 7.303887 8.389220 6.811074 1.788504 0.000000 4.397722 3.396695 3.729274 4.610701 2.820512 5.946564 2.196816 4.292238 6.144240 1.104421 6.655206 6.486576 2.536014 3.102404 5.158570 5.365721 4.047479 4.388361 5.922709 7.239961 5.743525 1.786438 1.791105 0.000000 C8H14N2 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 0 124.099 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,1,2/CRV:6.3,7.3,8.3,10.2/rA:24NN2C3C3C3CCCCCHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s4;s5;s3;s6;s7;s6;s6;s7;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2502593 0.8435630 0.7047888 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= 3916 NPrTT= 19558 LenC2= 3768 LenP2D= 13326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -421.933601118402 -421.986940925913 -0.053339807511 -422.133360735633 -0.146419809720 -422.131352552760 0.002008182873 -422.170317149795 -0.038964597035 -422.171201503640 -0.000884353845 -422.171366237563 -0.000164733923 -422.171383441448 -0.000017203885 -422.171384192915 -0.000000751467 -422.171347175151 0.000037017764 -422.171347298614 -0.000000123463 -422.171347286653 0.000000011961 -422.171347301495 -0.000000014842 -422.171347302042 -0.000000000547 -422.171347302091 -0.000000000049 -422.171347302099 -0.000000000008 -422.171347302096 0.000000000003 -422.171347302 17 4.199855108396e+02 -2.039516285094e+03 6.680019760828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 2818572288 MDV= 2784417635 LenX= 2784417635 LenY= 2784400810 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= 8256 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35170961. 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= 8256 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= 4.56D-15 1.33D-09 XBig12= 1.51D+02 7.67D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 5.44D+01 2.51D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 7.42D-02 2.72D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 1.66D-05 4.47D-04. 34 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 1.06D-09 3.31D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 3.56D-14 1.92D-08. 1 vectors produced by pass 6 Test12= 4.56D-15 1.33D-09 XBig12= 7.28D-17 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 326 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.877 1.495 97.740 -0.209 -2.734 70.599 194.094 2.242 183.601 -0.056 -11.580 110.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.100S 2017-07-15T06:32:41.000+02:00 -14.05052 -14.00044 -9.92993 -9.91348 -9.90728 -9.89188 -9.89181 -9.89084 -9.88910 -9.87629 -0.93900 -0.75063 -0.72847 -0.68049 -0.67196 -0.62726 -0.57195 -0.56877 -0.50591 -0.48674 -0.45563 -0.40718 -0.39579 -0.38754 -0.37306 -0.36375 -0.35550 -0.34941 -0.33977 -0.33379 -0.32014 -0.31478 -0.30851 -0.29344 -0.28406 -0.21977 -0.20167 -0.19155 -0.00837 0.03689 0.06325 0.07762 0.10078 0.10539 0.11613 0.12162 0.13527 0.14573 0.15006 0.15284 0.15861 0.16409 0.16999 0.17805 0.18165 0.19410 0.19578 0.20430 0.21147 0.22654 0.23830 0.24929 0.25394 0.26787 0.27550 0.28970 0.29608 0.30784 0.31405 0.33499 0.34710 0.36038 0.37217 0.37735 0.38562 0.40549 0.41853 0.43105 0.44031 0.46273 0.47433 0.48491 0.50554 0.52333 0.54744 0.55816 0.57605 0.59343 0.62044 0.64111 0.68440 0.74232 0.74538 0.82560 0.84645 0.89482 0.92441 0.92523 0.95420 0.99658 1.03498 1.04856 1.06200 1.07187 1.08554 1.09725 1.11189 1.11551 1.11964 1.14460 1.19262 1.20106 1.23146 1.30002 1.30801 1.36486 1.40357 1.49182 22.37768 22.54863 22.59073 22.62254 22.63717 22.64952 22.67278 22.77604 31.45471 31.55188 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 N C C C C C C C C H H H H H H H H H H H H H H -0.438694 -0.082295 0.023220 0.333601 0.109544 -0.500857 -0.471780 -0.801249 -0.663606 -0.685988 0.206131 0.224299 0.227099 0.201529 0.314715 0.218291 0.230031 0.227373 0.220424 0.217803 0.228339 0.218111 0.214491 0.229469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.123980 -0.082295 0.023220 0.333601 0.109544 -0.070426 -0.043153 -0.125553 0.002961 -0.023917 0.00000 -9.46153519e-01 4.84328962e-01 -3.25447908e-02 1.22876645e+02 1.49468436e+00 9.77397479e+01 -2.09307732e-01 -2.73432532e+00 7.05990504e+01 -14.6743 -0.0008 -0.0005 0.0001 7.0133 10.2133 47.7233 51.5864 81.4092 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 46.9283 51.0964 81.3597 108.9042 173.6787 183.3756 201.0485 232.6849 257.7225 286.4361 346.4763 438.5967 451.2990 559.4488 581.0867 665.5567 673.6105 718.2366 729.5665 777.9768 784.0281 931.8855 966.0760 974.5060 1022.4849 1035.7767 1039.8768 1063.2365 1066.7881 1110.6281 1138.0337 1207.6009 1226.2629 1257.7304 1301.4834 1315.3863 1331.5404 1381.4732 1385.5704 1392.6898 1403.0211 1449.0913 1461.3336 1465.8101 1468.9595 1473.7513 1474.4695 1477.9191 1481.6620 1488.3307 1498.5416 1584.9350 2964.2266 2979.2578 2980.8761 2981.9272 2983.8463 3031.9134 3039.6575 3047.7418 3066.9742 3075.9637 3080.8202 3086.9295 3089.2893 3612.5061 2.3442 2.3052 3.1315 1.0270 2.8410 1.3708 1.2897 2.9381 1.7399 1.6746 3.6378 4.6613 2.7540 3.4387 1.3781 3.2801 3.4108 3.7185 3.3122 1.3027 1.2413 2.7919 2.1374 1.8214 1.9526 1.5262 1.5481 1.9341 2.0083 2.4027 2.8060 3.1001 1.6192 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