Gaussian 09 GINC-KIMIK2024 CBGUSER 000283925 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,10,6,8,5,3,9,7,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s3;s4s6;s1s2s4;s4;s7;s7;s3;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1270.inp" -scrdir="/scratch/" chk=000283925.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000283925 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 7 9 9 5 6 7 13 5 8 9 10 14 15 8 16 17 11 12 18 19 20 21 22 23 24 25 26 27 28 1.4766 1.3781 1.2072 1.5441 1.5503 1.5504 1.1074 1.5455 1.5537 1.5389 1.5175 1.1019 1.1013 1.5429 1.1023 1.1049 1.5295 1.5254 1.1025 1.1025 1.0978 1.1006 1.0951 1.0966 1.0935 1.1002 1.0935 1.0994 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 14 3 3 3 8 8 16 1 1 1 3 3 11 4 4 4 6 6 18 1 1 2 4 4 4 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 6 7 13 7 13 13 8 9 10 9 10 10 4 14 15 14 15 15 8 16 17 16 17 17 3 11 12 11 12 12 6 18 19 18 19 19 2 4 4 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 124.1086 103.2776 107.7979 112.501 112.7475 111.1167 109.2903 103.5842 107.5507 114.122 106.7631 114.0291 110.2478 100.4857 111.8083 113.5993 111.421 113.0891 106.5427 106.0416 110.2846 111.8493 110.9882 111.3752 106.3769 111.4393 104.131 103.1265 111.879 114.0593 111.4201 105.067 111.8839 110.5444 112.1584 111.2832 106.0129 114.9557 118.3849 126.6295 111.6665 111.1911 111.907 106.3546 107.6449 107.8107 112.0567 112.0571 110.2002 108.2089 106.2564 107.8028 111.9968 111.6254 110.3573 108.3423 108.0918 106.1918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 9 7 7 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 11 12 2 4 4 14 15 4 14 15 4 14 15 8 16 17 8 16 17 8 16 17 1 11 12 1 11 12 1 11 12 3 14 15 3 14 15 3 14 15 6 18 19 6 18 19 6 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 4 18 19 4 18 19 4 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10.1903 -110.587 132.9633 176.6359 -5.2239 -43.9112 74.3902 -164.9807 75.6277 -166.0709 -45.4418 -163.8064 -45.505 75.1241 27.2809 -92.9578 148.8739 -88.7902 150.9712 32.8029 148.1214 27.8827 -90.2855 -46.2684 69.857 -162.5332 67.0698 -176.8048 -49.195 -168.8299 -52.7045 74.9053 44.2855 -74.2992 165.7178 -68.5213 172.894 52.911 168.8407 50.256 -69.727 -27.7457 -149.6876 92.4079 85.6314 -36.3105 -154.215 -152.3611 85.697 -32.2076 35.8346 -146.2667 -74.8082 103.0905 160.8315 -21.2698 58.0223 176.6412 -62.7284 176.7993 -64.5818 56.0487 -63.1318 55.4871 176.1175 0.2759 122.0391 -119.3869 120.0558 -118.181 0.393 -121.6208 0.1424 118.7165 70.6758 -167.4569 -47.418 -49.8066 72.0607 -167.9004 -178.8168 -56.9495 63.0894 169.281 -69.0342 48.8087 -69.7119 51.9729 169.8158 58.1334 179.8181 -62.3389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5323 LenP2D= 18869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.35D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00257 0.00381 0.00531 0.00762 0.01251 0.01470 0.02171 0.02819 0.03358 0.04153 0.04421 0.04558 0.04809 0.04840 0.05106 0.05399 0.05444 0.05511 0.05580 0.05644 0.05712 0.05733 0.05740 0.06140 0.06516 0.06689 0.07129 0.07180 0.07193 0.07995 0.08191 0.09595 0.10075 0.11047 0.13581 0.15115 0.15561 0.15684 0.15971 0.16001 0.16008 0.16014 0.16121 0.16270 0.17011 0.18050 0.20036 0.22900 0.24870 0.25844 0.26187 0.26719 0.27372 0.28267 0.28542 0.30194 0.30578 0.30730 0.32075 0.32913 0.33374 0.33404 0.33424 0.33454 0.33478 0.33644 0.33660 0.33708 0.33790 0.33939 0.34120 0.34216 0.34425 0.34493 0.37206 0.46996 0.93541 RFO step: Lambda=-2.51342430D-07. 1 2 3 0.00229723 0.00000360 0.00000000 0.00000292 0.00000083 0.00000083 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 R26 R27 R28 R29 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.88534 2.65473 2.35830 2.92660 2.94355 2.94602 2.09004 2.93728 2.98036 2.91436 2.90394 2.09061 2.08600 2.95462 2.08938 2.08256 2.91540 2.90817 2.08675 2.08859 2.08728 2.08434 2.08959 2.08428 2.08920 2.08420 2.08942 2.08223 2.08465 2.16598 1.77131 1.91023 1.96684 2.00708 1.94467 1.86551 1.78624 1.89143 2.00117 1.87599 1.97778 1.92266 1.77010 1.92878 1.99810 1.91367 1.97061 1.88086 1.83519 1.89579 1.97830 1.92165 1.96913 1.86332 1.93932 1.83514 1.82071 1.94670 1.99175 1.91995 1.84317 1.94375 1.89862 1.96458 1.94564 1.86830 2.05731 2.04898 2.17623 1.94351 1.93756 1.91824 1.87023 1.89392 1.89891 1.95715 1.92271 1.91243 1.89143 1.88496 1.89372 1.92768 1.94701 1.91660 1.89809 1.89500 1.87805 0.14413 -1.96443 2.29807 3.07182 -0.10706 -0.84503 1.18333 -2.97245 1.28327 -2.97155 -0.84414 -2.92671 -0.89835 1.22906 0.59105 -1.46560 2.74968 -1.46863 2.75791 0.69000 2.68846 0.63182 -1.43609 -0.74751 1.29398 -2.80010 1.23228 -3.00942 -0.82031 -2.88250 -0.84101 1.34810 0.76755 -1.27187 2.91395 -1.21125 3.03252 0.93515 2.91632 0.87690 -1.22047 -0.39746 -2.53521 1.69292 1.59272 -0.54503 -2.60008 -2.56192 1.58352 -0.47154 0.65993 -2.52175 -1.25863 1.84288 2.86207 -0.31961 1.08422 -3.11668 -1.01503 3.12630 -1.07459 1.02705 -1.05461 1.02768 3.12933 -0.11856 2.00579 -2.17769 1.92051 -2.23832 -0.13862 -2.28302 -0.15866 1.94104 1.23133 -2.94374 -0.86159 -0.87237 1.23575 -2.96529 -3.10074 -0.99263 1.08952 -3.06708 -0.95389 1.12667 -0.94753 1.16566 -3.03697 1.25563 -2.91436 -0.83381 -0.00008 0.00001 0.00007 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00012 0.00003 0.00008 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00006 0.00001 0.00004 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00021 0.00013 0.00022 -0.00026 -0.00014 0.00004 0.00006 0.00019 -0.00001 0.00010 0.00009 0.00000 0.00010 -0.00015 0.00009 0.00005 -0.00006 0.00007 0.00004 0.00004 0.00002 0.00003 0.00010 0.00007 0.00006 0.00004 0.00004 0.00007 0.00007 0.00008 -0.00008 -0.00002 -0.00004 0.00023 0.00016 -0.00023 0.00026 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-0.00233 -0.00241 -0.00213 -0.00203 -0.00211 -0.00183 0.00302 0.00277 0.00242 0.00307 0.00282 0.00247 0.00308 0.00283 0.00248 -0.00102 -0.00100 -0.00065 -0.00056 -0.00055 -0.00019 -0.00081 -0.00080 -0.00044 -0.00027 0.00002 -0.00007 0.00004 -0.00011 0.00002 -0.00003 0.00009 0.00007 -0.00024 0.00006 0.00003 -0.00011 0.00008 -0.00004 -0.00004 0.00032 -0.00002 -0.00009 -0.00005 -0.00008 -0.00008 -0.00004 -0.00007 -0.00003 -0.00006 -0.00005 -0.00007 -0.00004 0.00005 -0.00001 -0.00014 0.00002 0.00031 -0.00015 -0.00003 0.00009 -0.00012 -0.00008 0.00012 0.00001 -0.00001 -0.00010 0.00002 0.00008 0.00008 -0.00013 0.00005 -0.00013 -0.00004 0.00010 -0.00005 0.00015 -0.00004 0.00024 -0.00009 -0.00020 -0.00017 0.00022 -0.00002 0.00001 -0.00015 0.00027 -0.00009 0.00004 -0.00006 -0.00004 0.00002 0.00003 -0.00008 -0.00017 0.00017 0.00010 -0.00004 0.00002 -0.00030 0.00027 0.00016 -0.00007 -0.00002 -0.00003 -0.00003 0.00021 -0.00020 -0.00002 0.00002 0.00002 -0.00265 -0.00253 -0.00238 0.00237 0.00249 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-0.00052 -0.00060 -0.00030 -0.00017 -0.00026 -0.00246 -0.00277 -0.00261 -0.00333 -0.00364 -0.00347 -0.00301 -0.00332 -0.00316 0.00347 0.00310 0.00298 0.00337 0.00301 0.00288 0.00324 0.00287 0.00275 -0.00285 -0.00274 -0.00237 -0.00211 -0.00200 -0.00162 -0.00243 -0.00232 -0.00194 2.88485 2.65489 2.35845 2.92637 2.94330 2.94608 2.09007 2.93757 2.98042 2.91422 2.90409 2.09063 2.08599 2.95455 2.08943 2.08257 2.91566 2.90821 2.08670 2.08858 2.08722 2.08428 2.08965 2.08428 2.08923 2.08418 2.08941 2.08223 2.08468 2.16610 1.77122 1.91007 1.96683 2.00763 1.94469 1.86525 1.78659 1.89085 2.00116 1.87627 1.97781 1.92260 1.76995 1.92849 1.99826 1.91352 1.97051 1.88133 1.83502 1.89528 1.97869 1.92131 1.96945 1.86359 1.93978 1.83478 1.82065 1.94624 1.99211 1.91997 1.84312 1.94361 1.89874 1.96440 1.94570 1.86850 2.05684 2.04888 2.17684 1.94340 1.93734 1.91815 1.87050 1.89399 1.89900 1.95709 1.92241 1.91230 1.89133 1.88545 1.89383 1.92719 1.94741 1.91607 1.89823 1.89513 1.87843 0.13901 -1.96904 2.29361 3.07488 -0.10291 -0.84553 1.18247 -2.97281 1.28328 -2.97191 -0.84400 -2.92716 -0.89916 1.22875 0.59300 -1.46292 2.75213 -1.46668 2.76059 0.69245 2.69035 0.63443 -1.43370 -0.74461 1.29645 -2.79770 1.23528 -3.00685 -0.81781 -2.87932 -0.83826 1.35077 0.76653 -1.27243 2.91297 -1.21252 3.03171 0.93392 2.91557 0.87662 -1.22117 -0.39533 -2.53274 1.69515 1.59446 -0.54295 -2.59824 -2.56003 1.58575 -0.46954 0.65899 -2.52154 -1.25983 1.84283 2.86068 -0.31985 1.08310 -3.11766 -1.01610 3.12566 -1.07511 1.02645 -1.05491 1.02751 3.12907 -0.12102 2.00302 -2.18029 1.91718 -2.24196 -0.14209 -2.28603 -0.16199 1.93788 1.23480 -2.94063 -0.85861 -0.86899 1.23876 -2.96241 -3.09750 -0.98975 1.09227 -3.06993 -0.95663 1.12430 -0.94964 1.16367 -3.03859 1.25320 -2.91668 -0.83575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.009078 0.002298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.961030e-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 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 7 9 9 5 6 7 13 5 8 9 10 14 15 8 16 17 11 12 18 19 20 21 22 23 24 25 26 27 28 1.5269 1.4048 1.248 1.5487 1.5577 1.559 1.106 1.5543 1.5771 1.5422 1.5367 1.1063 1.1039 1.5635 1.1057 1.102 1.5428 1.5389 1.1043 1.1052 1.1045 1.103 1.1058 1.103 1.1056 1.1029 1.1057 1.1019 1.1031 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 14 3 3 3 8 8 16 1 1 1 3 3 11 4 4 4 6 6 18 1 1 2 4 4 4 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 6 7 13 7 13 13 8 9 10 9 10 10 4 14 15 14 15 15 8 16 17 16 17 17 3 11 12 11 12 12 6 18 19 18 19 19 2 4 4 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 124.1012 101.4885 109.4481 112.6918 114.9974 111.4216 106.8859 102.3439 108.3708 114.6588 107.486 113.3182 110.1604 101.4193 110.5111 114.4827 109.6453 112.9077 107.7655 105.1488 108.621 113.3485 110.1022 112.8228 106.7605 111.1146 105.1456 104.3188 111.5375 114.119 110.005 105.6056 111.3687 108.7831 112.5624 111.4771 107.0458 117.8753 117.3979 124.6889 111.355 111.014 109.907 107.156 108.5137 108.7994 112.1365 110.1629 109.5742 108.371 108.0002 108.5021 110.448 111.5556 109.8129 108.7528 108.5756 107.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 9 9 7 7 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 11 12 2 4 4 14 15 4 14 15 4 14 15 8 16 17 8 16 17 8 16 17 1 11 12 1 11 12 1 11 12 3 14 15 3 14 15 3 14 15 6 18 19 6 18 19 6 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 4 18 19 4 18 19 4 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 8.258 -112.5536 131.6698 176.0023 -6.1341 -48.4167 67.7998 -170.3086 73.5262 -170.2572 -48.3657 -167.6882 -51.4717 70.4199 33.8646 -83.9726 157.5448 -84.1462 158.0166 39.534 154.0377 36.2004 -82.2822 -42.8293 74.1395 -160.4338 70.6044 -172.4268 -47.0002 -165.1553 -48.1865 77.2402 43.9774 -72.8729 166.9571 -69.3993 173.7504 53.5803 167.0928 50.2425 -69.9276 -22.7725 -145.2567 96.9974 91.2562 -31.228 -148.9738 -146.787 90.7288 -27.0171 37.811 -144.4858 -72.114 105.5892 163.9848 -18.3121 62.1211 -178.5723 -58.1569 179.124 -61.5695 58.8459 -60.4245 58.882 179.2974 -6.7931 114.9236 -124.7723 110.0371 -128.2463 -7.9421 -130.8074 -9.0907 111.2134 70.5501 -168.6637 -49.3654 -49.9831 70.8031 -169.8985 -177.6595 -56.8733 62.4251 -175.7309 -54.6537 64.5533 -54.2897 66.7876 -174.0055 71.9422 -166.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,6,8,5,3,9,7,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s3;s4s6;s1s2s4;s4;s7;s7;s3;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181869 0.000000 2.501524 4.046550 0.000000 2.506798 2.458196 2.375167 0.000000 2.796599 3.593302 1.544065 1.545535 0.000000 3.104121 4.216548 1.550266 2.457790 2.426310 0.000000 1.476615 3.569096 1.550380 2.943026 2.500249 2.581807 0.000000 3.117559 3.336835 2.470955 1.553722 2.435314 1.542855 3.284764 0.000000 1.378122 1.207239 2.841411 1.538943 2.488271 3.132079 2.522275 2.482268 0.000000 3.762006 2.854455 3.786317 1.517548 2.570738 3.797130 4.385257 2.576284 2.507547 0.000000 2.371163 4.296413 2.551517 3.886671 3.075497 3.937970 1.529470 4.601062 3.401649 5.116602 0.000000 2.351629 4.417204 2.580438 4.105762 3.872959 3.010588 1.525363 3.967972 3.543656 5.599748 2.523895 0.000000 3.439742 5.117695 1.107371 3.376538 2.217910 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6.846992 6.773115 3.859002 2.653723 3.293876 0.000000 2.621744 4.434268 2.930177 4.052972 4.176877 2.818860 2.197377 3.517582 3.576568 5.533037 3.486438 1.101870 3.481680 4.982105 4.740492 3.756524 2.127978 3.286097 4.522679 6.118359 5.785343 6.102857 4.363206 3.806856 3.720566 1.794425 0.000000 2.681903 4.793212 3.541319 4.853761 4.698363 4.118607 2.176264 4.828089 4.037569 6.319007 2.667036 1.103150 3.876932 5.643923 4.875338 5.037627 3.683543 4.718915 5.903247 6.632900 6.676782 7.013350 3.719143 2.921773 2.468641 1.793473 1.779413 0.000000 1.4005253 0.8754039 0.7318635 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5314 LenP2D= 18775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.41D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.073420664007 -540.189442341486 -0.116021677479 -540.282508892523 -0.093066551036 -539.572694018204 0.709814874319 -540.332887919860 -0.760193901656 -540.401329863895 -0.068441944036 -540.406045423195 -0.004715559300 -540.406314565639 -0.000269142444 -540.406338656202 -0.000024090563 -540.406364417300 -0.000025761098 -540.406364120244 0.000000297056 -540.406364711914 -0.000000591670 -540.406364851661 -0.000000139747 -540.406364884002 -0.000000032341 -540.406364885311 -0.000000001309 -540.406364885358 -0.000000000047 -540.406364885355 0.000000000003 -540.406364885 17 5.382877316199e+02 -2.848916839567e+03 9.755557411091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.58382350e-01 -1.71434638e+00 7.22975970e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006671783 0.002119077 -0.003744701 -0.045701893 0.046806839 -0.021040772 0.002314413 -0.003608651 0.003350409 -0.001106825 0.002584923 0.004494375 0.001276282 -0.003969287 0.000374771 0.006810211 -0.007429958 -0.004817727 0.012725336 -0.004924802 0.003909536 -0.004329414 -0.002609976 -0.005486663 0.017250686 -0.032543371 0.015414299 -0.008910567 0.006713588 -0.002335359 0.004903794 0.005563045 0.003666056 0.005181005 0.001568852 -0.006180087 0.001368180 0.003365596 -0.001176294 -0.002245102 -0.003087199 -0.001626220 -0.001016066 0.001205761 0.000318339 -0.000344204 -0.001310662 0.001232042 -0.001897252 -0.003377157 0.002274928 -0.000669335 0.001772086 -0.000861253 -0.002329606 -0.000199170 0.002839382 0.000398425 0.003406684 0.003660046 -0.000903025 0.000843571 -0.002075048 -0.000290766 -0.007096983 0.001559948 -0.002395699 -0.000551265 0.003296545 0.005347730 -0.005226794 0.001890262 0.001227731 0.001439001 -0.002850799 0.005368095 -0.004939871 0.003009989 0.000697399 0.000465043 -0.001242058 0.000598684 0.003021081 0.002146054 0.046806839 0.009404240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.416014607946 -540.416035379390 -0.000020771444 -540.416035105900 0.000000273489 -540.416035464260 -0.000000358360 -540.416035505022 -0.000000040762 -540.416035510458 -0.000000005436 -540.416035511103 -0.000000000645 -540.416035511107 -0.000000000005 -540.416035511121 -0.000000000014 -540.416035511 9 5.376940908418e+02 -2.827835046904e+03 9.654170335749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786155 -18.743018 -10.013536 -9.976273 -9.928551 -9.919513 -9.907025 -9.904896 -9.903826 -9.893739 -9.893493 -9.884642 -0.985238 -0.916205 -0.786482 -0.736930 -0.680671 -0.656441 -0.629037 -0.599918 -0.563380 -0.558352 -0.519631 -0.463919 -0.439975 -0.439340 -0.414762 -0.410685 -0.379361 -0.374865 -0.372658 -0.359288 -0.354462 -0.348281 -0.342356 -0.341159 -0.326749 -0.325354 -0.309501 -0.300583 -0.297525 -0.287676 -0.281502 -0.264074 -0.237440 -0.208434 -0.033982 0.041659 0.066925 0.073002 0.086408 0.092930 0.103745 0.112007 0.117050 0.121127 0.121566 0.135272 0.141270 0.145338 0.148963 0.159030 0.172673 0.174772 0.182527 0.183758 0.192001 0.197192 0.201449 0.207681 0.225384 0.230736 0.237804 0.244356 0.254741 0.269274 0.274987 0.286061 0.301325 0.309861 0.317123 0.321431 0.330619 0.347149 0.356015 0.370996 0.376429 0.388697 0.393070 0.404766 0.413617 0.429088 0.435987 0.458794 0.477055 0.481501 0.492679 0.502684 0.518247 0.538598 0.550827 0.576551 0.590057 0.597361 0.681500 0.734169 0.753193 0.797784 0.829211 0.836234 0.863881 0.901060 0.906981 0.938887 0.944612 0.956464 0.979827 1.005621 1.016821 1.051479 1.060744 1.070384 1.080330 1.112609 1.119906 1.128078 1.132779 1.146427 1.160126 1.190817 1.208606 1.238314 1.264867 1.293470 1.313528 1.366534 1.404410 1.499063 1.669791 1.795160 22.401237 22.484834 22.553410 22.600383 22.624230 22.637322 22.652177 22.669681 22.676078 22.690788 41.523258 41.589348 29.115361 29.116867 15.956678 15.961655 15.958225 15.957583 15.956168 15.957540 15.957306 15.955351 15.955444 15.956169 2.483420 2.707397 1.401420 1.536063 1.419759 1.369731 1.379443 1.449474 1.745439 1.416537 1.430082 1.168130 1.113216 1.265299 1.145962 1.242346 1.369752 1.352241 1.499393 1.185386 1.207483 1.331763 1.321145 1.314893 1.262540 1.317989 1.286842 1.308800 1.375130 1.491220 1.407962 2.005566 2.372035 2.358838 2.297893 2.151761 1.191576 1.163990 1.369385 1.157869 1.091131 1.233910 1.015946 1.348877 1.390167 1.160114 1.207946 1.192082 1.033715 1.307469 1.462116 1.168123 1.186615 1.285969 1.153811 1.281457 1.348044 1.396761 1.143099 1.416675 1.161741 1.764237 1.650182 1.431828 1.760814 1.437306 1.606145 1.676114 1.657222 1.511509 1.679990 1.721930 1.832159 2.053749 2.288026 2.148719 2.097603 1.917228 2.574312 1.809442 2.319176 2.388271 2.422164 2.365785 1.747503 2.013696 2.305187 2.425048 1.980888 2.007951 1.972662 1.902121 2.010136 2.358930 2.183484 2.540553 2.748799 2.689053 2.761172 3.051233 2.875764 2.960543 2.953783 2.950714 2.889597 3.035731 2.925054 2.991829 2.686729 2.739354 2.678476 2.658221 2.667702 2.647551 2.774857 2.770713 2.729943 2.731043 3.026716 2.886058 2.741871 3.013546 2.726683 3.108131 2.905872 3.098949 5.049566 5.449705 57.413226 57.412002 57.411544 57.406533 57.399082 57.393442 57.389393 57.386681 57.389605 57.381626 105.848750 105.838933 5.376940908418D+02 PT1365S 2018-03-26T20:02:26.000+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 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.231111 -0.191230 -0.175899 0.293856 -0.598903 -0.456484 0.375109 -0.540847 0.130165 -0.804160 -0.750285 -0.743862 0.238393 0.234645 0.241879 0.232870 0.208103 0.242619 0.244767 0.225756 0.245572 0.210101 0.226033 0.216149 0.246948 0.211493 0.223062 0.245260 0.00000 -9.91951 -9.90703 -9.90490 -9.90383 -9.89374 -9.89349 -9.88464 -0.98524 -0.91621 -0.78648 -0.73693 -0.68067 -0.65644 -0.62904 -0.59992 -0.56338 -0.55835 -0.51963 -0.46392 -0.43997 -0.43934 -0.41476 -0.41068 -0.37936 -0.37486 -0.37266 -0.35929 -0.35446 -0.34828 -0.34236 -0.34116 -0.32675 -0.32535 -0.30950 -0.30058 -0.29752 -0.28768 -0.28150 -0.26407 -0.23744 -0.20843 -0.03398 0.04166 0.06692 0.07300 0.08641 0.09293 0.10375 0.11201 0.11705 0.12113 0.12157 0.13527 0.14127 0.14534 0.14896 0.15903 0.17267 0.17477 0.18253 0.18376 0.19200 0.19719 0.20145 0.20768 0.22538 0.23074 0.23780 0.24436 0.25474 0.26927 0.27499 0.28606 0.30133 0.30986 0.31712 0.32143 0.33062 0.34715 0.35602 0.37100 0.37643 0.38870 0.39307 0.40477 0.41362 0.42909 0.43599 0.45879 0.47705 0.48150 0.49268 0.50268 0.51825 0.53860 0.55083 0.57655 0.59006 0.59736 0.68150 0.73417 0.75319 0.79778 0.82921 0.83623 0.86388 0.90106 0.90698 0.93889 0.94461 0.95646 0.97983 1.00562 1.01682 1.05148 1.06074 1.07038 1.08033 1.11261 1.11991 1.12808 1.13278 1.14643 1.16013 1.19082 1.20861 1.23831 1.26487 1.29347 1.31353 1.36653 1.40441 1.49906 1.66979 1.79516 22.40124 22.48483 22.55341 22.60038 22.62423 22.63732 22.65218 22.66968 22.67608 22.69079 41.52326 41.58935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85925 0.95078 0.89984 1.00273 1.17598 1.23014 0.15754 0.38966 0.45212 1.13253 0.85914 0.97755 0.85273 1.22010 1.12452 1.03059 0.38199 0.28632 0.35507 1.17435 0.81405 0.72282 0.60020 0.88473 0.86096 0.86887 0.08207 0.08269 0.07804 1.17436 0.81398 0.72758 0.49329 0.88327 0.84815 0.84974 -0.03422 -0.00611 -0.01995 1.17430 0.81412 0.72025 0.66577 0.85718 0.91577 0.88678 0.11618 0.29442 0.14400 1.17429 0.81418 0.72076 0.64659 0.86633 0.89989 0.89071 0.10940 0.18055 0.15463 1.17460 0.81388 0.75280 0.47266 0.78796 0.79382 0.88251 -0.03603 0.01479 -0.03084 1.17432 0.81417 0.72249 0.65191 0.88010 0.87131 0.89496 0.15079 0.18656 0.17666 1.17467 0.81387 0.80179 0.26350 0.78934 0.89331 0.74313 0.08494 0.11441 0.16881 1.17423 0.81430 0.72363 0.73236 0.86261 0.92588 0.92840 0.15226 0.22023 0.24617 1.17423 0.81426 0.72566 0.70230 0.91025 0.91955 0.88743 0.20797 0.21911 0.17133 1.17423 0.81426 0.72592 0.70829 0.89795 0.93003 0.89069 0.19714 0.22755 0.17169 0.51617 0.25306 0.51326 0.25975 0.51517 0.23798 0.51519 0.26280 0.51647 0.26030 0.51457 0.24123 0.51470 0.24891 0.50981 0.26430 0.50810 0.24825 0.51070 0.28914 0.51245 0.25872 0.50934 0.28032 0.50802 0.24662 0.50879 0.28208 0.51099 0.25558 0.50917 0.25504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250459 -0.220542 -0.168775 0.269915 -0.588769 -0.457332 0.373843 -0.523271 0.152250 -0.780062 -0.732086 -0.737748 0.230762 0.226991 0.246858 0.222015 0.223225 0.244198 0.236388 0.225897 0.243648 0.200165 0.228822 0.210343 0.245367 0.209123 0.233436 0.235797 0.00000 8.10000015e-01 -1.81538960e+00 6.92295375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0588 -4.6143 1.7596 5.3504 -70.8101 -81.0114 -71.9648 4.9055 -1.2257 3.9350 3.7853 -6.4160 2.6306 4.9055 -1.2257 3.9350 4.7525 -12.0557 -4.3184 8.2425 -4.0829 2.0881 -2.0129 2.5991 9.4080 -4.1860 -1342.8256 -721.9140 -438.1092 1.3163 0.2492 18.8063 4.8091 -3.4519 -2.3337 -347.9552 -301.3874 -194.1660 0.9717 -11.3211 -5.8252 0 -540.4160355 3.378E-9 5.005E-5 2.8142831,-4.7701032,1.9558201,3.6471342,-0.9112651,2.9256087 C01 [X(C10H16O2)] 0.81 -1.8153896 0.6922954 @ 0.000111612 0.000096739 0.000085598 0.000031590 0.000088288 -0.000051186 -0.000065301 0.000010330 -0.000020376 0.000052157 0.000033155 -0.000040363 0.000083936 0.000047847 0.000075340 0.000036519 -0.000010003 0.000002250 -0.000108674 -0.000078845 -0.000097703 -0.000040735 -0.000005500 -0.000026881 -0.000056214 -0.000233550 0.000027104 -0.000096517 0.000042199 0.000025051 0.000024820 0.000095022 0.000069544 -0.000025367 0.000021442 -0.000113504 0.000014045 0.000007967 0.000007204 0.000000076 -0.000021301 -0.000027825 0.000002755 0.000004303 -0.000019803 -0.000025589 0.000010572 0.000030093 -0.000014205 -0.000009687 0.000009297 0.000012382 -0.000000617 0.000033249 0.000003219 -0.000004679 0.000020843 0.000028679 -0.000021454 0.000001278 0.000037218 -0.000009287 0.000011889 0.000009998 0.000000666 0.000010591 0.000009538 -0.000028337 -0.000026426 -0.000005223 -0.000009488 -0.000017701 0.000003460 -0.000017734 -0.000021464 -0.000017424 0.000006037 0.000023595 0.000017794 -0.000022377 0.000008374 -0.000024551 0.000008291 0.000021934 152.1058 AuxInfo=1/0/N:11,12,10,6,8,5,3,9,7,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s3;s4s6;s1s2s4;s4;s7;s7;s3;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000283925 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,10,6,8,5,3,9,7,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s3;s4s6;s1s2s4;s4;s7;s7;s3;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1873.inp" -scrdir="/scratch/" chk=000283925-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283925 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000072 0.026029 0.010359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.722915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.3079233663 152 352 152 46 46 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,6,8,5,3,9,7,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s3;s4s6;s1s2s4;s4;s7;s7;s3;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273832 0.000000 2.544916 4.144671 0.000000 2.519105 2.475179 2.401583 0.000000 2.828271 3.635043 1.548688 1.554343 0.000000 3.216174 4.387789 1.557660 2.501732 2.405342 0.000000 1.526854 3.699785 1.558966 2.975725 2.537034 2.628498 0.000000 3.123328 3.402694 2.478665 1.577137 2.439561 1.563518 3.275646 0.000000 1.404824 1.247961 2.896821 1.542214 2.511054 3.253566 2.590364 2.515443 0.000000 3.805843 2.839588 3.827300 1.536699 2.602020 3.821824 4.453403 2.601440 2.524569 0.000000 2.437680 4.460618 2.564445 3.973330 3.165623 3.977071 1.542762 4.634868 3.504965 5.262353 0.000000 2.421130 4.579694 2.599895 4.133861 3.908910 3.059617 1.538938 3.933725 3.625815 5.654990 2.524459 0.000000 3.459636 5.198447 1.106001 3.407750 2.223335 2.215390 2.157608 3.427770 3.954428 4.724428 2.672091 2.954957 0.000000 3.913581 4.523154 2.196133 2.190006 1.106305 2.693606 3.502280 2.763501 3.475468 2.786824 4.072279 4.766016 2.526140 0.000000 2.951445 3.717594 2.243631 2.229400 1.103863 3.424641 2.754016 3.442055 2.740481 2.983450 2.836064 4.273646 2.698511 1.785401 0.000000 4.260193 5.333658 2.179131 3.173745 2.826982 1.105653 3.527330 2.203488 4.206947 4.253444 4.702178 3.944265 2.403001 2.673064 3.870537 0.000000 3.429051 4.789678 2.236393 3.345033 3.386522 1.102042 2.802582 2.235124 3.737529 4.711020 4.241612 2.633626 2.748847 3.777360 4.321705 1.771923 0.000000 3.141781 3.183807 3.213290 2.230672 3.357607 2.233582 3.594238 1.104261 2.569422 3.127688 5.051748 3.948393 4.211714 3.830635 4.254991 3.005421 2.420060 0.000000 4.187801 4.150822 3.274750 2.198049 2.986492 2.220702 4.301384 1.105235 3.411634 2.629358 5.593463 4.968893 4.068220 2.913587 4.012382 2.352565 2.929966 1.776643 0.000000 4.021215 2.914970 4.288847 2.194906 2.896436 4.620765 4.742803 3.564447 2.790530 1.104539 5.253803 6.085350 5.114531 3.144350 2.855921 5.080546 5.529353 4.079192 3.700328 0.000000 4.154925 2.685179 4.577308 2.189436 3.552983 4.331668 5.040056 2.876386 2.772254 1.102985 5.975845 6.073836 5.560903 3.806619 3.974631 4.836333 5.065661 3.033937 2.834165 1.776320 0.000000 4.658470 3.927513 4.104657 2.177455 2.844113 3.943097 5.045132 2.838912 3.487650 1.105763 5.858513 6.233396 4.850136 2.579732 3.348806 4.082471 4.921475 3.555448 2.464261 1.793979 1.795928 0.000000 2.787469 4.388970 2.765085 3.781738 2.813957 4.281471 2.208842 4.745172 3.483347 4.847863 1.102951 3.501670 2.874591 3.646280 2.141048 4.908378 4.788493 5.304354 5.596367 4.656197 5.667210 5.403594 0.000000 3.412299 5.517964 2.901886 4.771107 3.748769 4.290220 2.185906 5.240971 4.496627 6.098432 1.105556 2.744434 2.578258 4.473641 3.494351 4.843477 4.464924 5.723335 6.144833 6.141127 6.871049 6.567612 1.790913 0.000000 2.568819 4.493260 3.510408 4.596274 4.049991 4.793085 2.176382 5.305560 3.772907 5.829799 1.102909 2.779791 3.730651 5.035782 3.645575 5.626075 4.923249 5.541638 6.329040 5.740651 6.422199 6.561099 1.784581 1.792358 0.000000 3.409086 5.589488 2.818189 4.800299 4.304528 3.256932 2.186262 4.462450 4.547920 6.335385 2.874187 1.105671 2.764855 4.993924 4.701863 3.893655 2.754946 4.615351 5.392928 6.795650 6.846992 6.773114 3.859002 2.653723 3.293876 0.000000 2.621744 4.434268 2.930177 4.052972 4.176877 2.818860 2.197377 3.517581 3.576567 5.533037 3.486438 1.101870 3.481681 4.982106 4.740493 3.756524 2.127978 3.286097 4.522680 6.118359 5.785343 6.102857 4.363206 3.806857 3.720566 1.794425 0.000000 2.681904 4.793211 3.541318 4.853760 4.698362 4.118607 2.176264 4.828089 4.037569 6.319007 2.667036 1.103150 3.876932 5.643923 4.875339 5.037627 3.683542 4.718915 5.903247 6.632899 6.676782 7.013350 3.719143 2.921773 2.468641 1.793473 1.779413 0.000000 C10H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,10,6,8,5,3,9,7,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s1s3;s4s6;s1s2s4;s4;s7;s7;s3;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4005252 0.8754041 0.7318636 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= 5460 NPrTT= 27328 LenC2= 5314 LenP2D= 18775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.41D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.089022608727 -540.196727079688 -0.107704470962 -540.243968314852 -0.047241235163 -539.755463711440 0.488504603412 -540.378731746503 -0.623268035063 -540.414323141946 -0.035591395443 -540.415809357487 -0.001486215541 -540.415944291706 -0.000134934219 -540.415957321847 -0.000013030141 -540.416044619067 -0.000087297220 -540.416044384446 0.000000234621 -540.416044818380 -0.000000433934 -540.416045066678 -0.000000248298 -540.416045090601 -0.000000023923 -540.416045090911 -0.000000000310 -540.416045090940 -0.000000000029 -540.416045090948 -0.000000000008 -540.416045091 17 5.376940890789e+02 -2.827835119825e+03 9.654170622884e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.28D+02 5.48D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 5.41D+01 2.69D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.15D-01 3.90D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 2.73D-05 4.79D-04. 40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 2.36D-09 3.72D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.28D-13 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.810 -4.484 103.234 -1.696 0.196 93.774 197.128 -19.664 180.940 -8.045 9.257 155.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1298.400S 2018-03-26T20:08:01.000+02:00 -18.78616 -18.74302 -10.01354 -9.97628 -9.92855 -9.91951 -9.90702 -9.90489 -9.90382 -9.89374 -9.89349 -9.88464 -0.98524 -0.91621 -0.78648 -0.73693 -0.68067 -0.65644 -0.62904 -0.59992 -0.56338 -0.55835 -0.51963 -0.46392 -0.43998 -0.43934 -0.41476 -0.41068 -0.37936 -0.37487 -0.37266 -0.35929 -0.35446 -0.34828 -0.34235 -0.34116 -0.32675 -0.32536 -0.30950 -0.30058 -0.29752 -0.28767 -0.28150 -0.26407 -0.23744 -0.20843 -0.03398 0.04166 0.06693 0.07300 0.08641 0.09293 0.10374 0.11201 0.11705 0.12113 0.12157 0.13527 0.14127 0.14534 0.14896 0.15903 0.17267 0.17477 0.18253 0.18376 0.19200 0.19720 0.20145 0.20768 0.22539 0.23074 0.23781 0.24436 0.25474 0.26927 0.27499 0.28606 0.30133 0.30986 0.31712 0.32143 0.33062 0.34715 0.35601 0.37099 0.37643 0.38870 0.39307 0.40477 0.41362 0.42909 0.43599 0.45880 0.47706 0.48150 0.49269 0.50268 0.51825 0.53859 0.55083 0.57657 0.59005 0.59736 0.68151 0.73418 0.75321 0.79779 0.82922 0.83624 0.86388 0.90106 0.90699 0.93887 0.94461 0.95647 0.97983 1.00562 1.01682 1.05148 1.06075 1.07039 1.08033 1.11261 1.11990 1.12808 1.13278 1.14642 1.16013 1.19082 1.20861 1.23831 1.26487 1.29346 1.31352 1.36654 1.40440 1.49906 1.66978 1.79516 22.40124 22.48483 22.55341 22.60039 22.62423 22.63732 22.65217 22.66968 22.67608 22.69079 41.52326 41.58935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250455 -0.220536 -0.168810 0.269830 -0.588616 -0.457158 0.373726 -0.523335 0.152266 -0.780039 -0.732164 -0.737690 0.230765 0.226964 0.246837 0.221980 0.223180 0.244194 0.236399 0.225896 0.243654 0.200168 0.228839 0.210362 0.245382 0.209127 0.233435 0.235797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.250455 -0.220536 0.061955 0.269830 -0.114815 -0.011997 0.373726 -0.042742 0.152266 -0.110322 -0.047580 -0.059330 0.00000 -7.55918078e-01 1.82882447e+00 7.17653710e-01 1.24809606e+02 -4.48377672e+00 1.03233935e+02 -1.69567156e+00 1.96025842e-01 9.37742342e+01 -18.2614 -0.0010 -0.0008 -0.0005 15.5346 23.5282 65.5180 72.1691 176.9469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.2152 72.0756 176.9398 187.3285 214.5598 219.7478 261.5975 274.1703 301.9112 314.8389 345.2191 350.1039 397.0902 433.1869 457.4096 491.0476 514.8584 591.8757 650.8256 687.9659 728.8254 796.0959 802.8907 827.1600 877.7379 888.4781 911.2020 929.8810 952.0361 966.8212 987.0451 997.3263 1016.9809 1043.6969 1053.3437 1087.8830 1120.9820 1138.2007 1166.6828 1188.5679 1195.2453 1214.2066 1232.3518 1258.9547 1273.1013 1286.7323 1303.1792 1322.3654 1336.2505 1380.0317 1392.0163 1397.5490 1449.0187 1462.2046 1463.2706 1468.5011 1473.0342 1476.7483 1480.7523 1485.8019 1500.3694 1646.5983 2986.7034 2991.2230 2994.7404 3001.2373 3004.4647 3012.1739 3031.1581 3059.9617 3069.7318 3080.7206 3086.4548 3087.8243 3092.6774 3095.9787 3102.5143 3106.2743 2.9514 5.0125 1.4478 1.1986 1.2845 1.1028 2.3358 2.5937 2.9015 3.5944 2.4548 2.8257 2.2074 3.8587 3.4823 3.2916 3.7588 3.9357 4.1228 5.4493 3.0109 1.8324 2.2869 4.0477 3.0338 2.3397 2.1896 1.4798 1.7888 1.8526 1.8359 1.3369 1.4189 2.6848 2.0741 1.3833 1.7328 1.9768 2.1962 1.8013 2.4690 2.0260 2.0584 1.7764 1.4385 1.9085 1.4819 1.7914 1.6427 1.2288 1.2051 1.2054 1.0514 1.0609 1.0559 1.0707 1.0604 1.0673 1.0672 1.0722 1.0725 11.8671 1.0366 1.0364 1.0370 1.0629 1.0624 1.0690 1.0813 1.1014 1.1022 1.0997 1.1006 1.0986 1.0982 1.0988 1.0998 1.0993 0.0074 0.0153 0.0267 0.0248 0.0348 0.0314 0.0942 0.1149 0.1558 0.2099 0.1724 0.2041 0.2051 0.4266 0.4293 0.4676 0.5871 0.8123 1.0289 1.5196 0.9423 0.6842 0.8686 1.6317 1.3771 1.0882 1.0711 0.7539 0.9553 1.0203 1.0538 0.7835 0.8646 1.7231 1.3559 0.9646 1.2829 1.5089 1.7613 1.4993 2.0782 1.7599 1.8419 1.6589 1.3737 1.8617 1.4828 1.8456 1.7281 1.3788 1.3759 1.3871 1.3007 1.3364 1.3321 1.3605 1.3556 1.3714 1.3787 1.3946 1.4225 18.9570 5.4480 5.4636 5.4797 5.6410 5.6501 5.7148 5.8532 6.0763 6.1196 6.1494 6.1773 6.1714 6.1889 6.2054 6.2371 6.2492 1.3161 0.3692 0.9819 0.0765 0.3677 0.3714 0.0619 1.3003 1.7058 5.4130 0.5233 1.3134 2.0723 1.8994 4.2400 2.1267 4.3033 1.3282 2.1142 3.2485 1.2510 3.0019 1.1298 6.6624 22.5738 1.7776 14.7774 1.6550 8.5922 7.2731 2.2361 0.6344 21.2605 200.4151 90.4156 10.0396 19.8236 24.5305 8.7886 26.8855 1.2081 6.0319 15.1473 8.2503 5.6969 32.1300 1.4532 2.3695 6.5932 25.8413 15.4975 26.6096 1.8015 3.8424 5.5698 3.9469 7.0146 8.8049 19.5304 23.3640 5.0555 281.5135 23.4398 13.5240 16.3452 16.2991 36.3152 48.3255 45.5280 6.0610 13.3923 27.7381 36.1264 17.0639 41.0791 17.0932 26.9967 28.5914 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.07 0.15 0.01 -0.03 0.03 0.01 -0.02 0.07 0.00 0.00 -0.05 0.03 -0.06 0.01 -0.02 0.07 0.13 0.01 0.00 0.00 -0.11 -0.01 -0.05 0.01 -0.03 0.02 0.03 0.07 -0.14 -0.14 0.06 -0.06 0.15 0.01 -0.12 0.01 -0.07 0.13 0.04 -0.09 0.06 0.05 -0.12 -0.03 0.10 0.01 0.26 -0.08 0.24 0.19 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