Gaussian 09 GINC-KIMIK2028 CBGUSER 000287348 EM64L-G09RevD.01 15-Apr-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 140.0951 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,11,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,11.1/rA:25OO1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11553.inp" -scrdir="/scratch/" chk=000287348.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 000287348 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 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 25 11 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 10 23 11 24 1.3811 0.9938 1.2117 1.5441 1.5441 1.5051 1.1194 1.5344 1.106 1.1069 1.5344 1.1069 1.106 1.5351 1.1071 1.1064 1.5351 1.1064 1.1071 1.1071 1.1059 1.3393 1.0974 1.4676 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 3 3 10 9 9 11 1 1 2 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 11 11 11 25 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 23 11 24 24 2 10 10 112.3082 110.6931 109.5929 108.245 109.5921 108.245 110.4535 110.6308 109.9084 110.1664 110.0938 109.7297 106.218 110.6311 110.1664 109.9082 109.7297 110.0936 106.2182 111.3423 109.9018 109.7305 109.8065 109.9302 105.9892 111.3426 109.7302 109.9017 109.9299 109.8065 105.9894 111.3041 109.7447 109.9313 109.7445 109.9312 106.0488 123.299 115.6364 121.0646 121.0552 123.6811 115.2637 119.0613 110.1075 130.8313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 23 23 9 9 24 24 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 2 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 10 23 10 23 10 23 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 24 11 24 1 2 1 2 -0.0019 -179.9984 -56.7668 -178.5551 64.7362 -177.7594 60.4523 -56.2564 61.7168 -60.0715 -176.7802 56.7663 -64.737 178.5544 177.7593 56.2561 -60.4526 -61.7174 176.7794 60.0707 -119.1802 60.818 119.1637 -60.8382 -0.008 179.9902 56.0604 -65.8341 177.994 177.7397 55.8452 -60.3267 -65.7 172.4056 56.2337 -56.0592 -177.9925 65.8354 65.7013 -56.232 -172.4041 -177.7382 60.3285 -55.8436 -55.3653 66.3182 -177.4124 66.5843 -171.7321 -55.4627 -177.1832 -55.4996 60.7698 55.3648 -66.3189 177.4118 177.1823 55.4986 -60.7707 -66.5851 171.7313 55.4619 179.9983 -0.0002 0.0002 -179.9982 179.9931 -0.0029 -0.0083 179.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4161 LenP2D= 14508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.61D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00484 0.00577 0.00698 0.01195 0.01425 0.01583 0.01814 0.01910 0.01942 0.02089 0.02892 0.03656 0.03864 0.03935 0.04211 0.04751 0.04807 0.04838 0.05241 0.05472 0.05578 0.05984 0.06495 0.08030 0.08074 0.08104 0.08121 0.08136 0.08297 0.08527 0.12035 0.12080 0.13575 0.13990 0.16001 0.16040 0.16546 0.17176 0.20966 0.21264 0.22160 0.23376 0.25632 0.27082 0.27175 0.27758 0.28664 0.28727 0.29576 0.31384 0.31690 0.32908 0.32908 0.32923 0.32932 0.32984 0.32985 0.33021 0.33027 0.33031 0.33063 0.33998 0.34555 0.36473 0.48721 0.49427 0.58307 0.87585 RFO step: Lambda=-8.40256474D-07. 1 2 3 0.00097264 0.00000156 0.00000000 0.00000113 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.66556 1.88104 2.37469 2.94781 2.94781 2.84610 2.09778 2.92406 2.09103 2.09778 2.92406 2.09778 2.09103 2.92297 2.09701 2.09211 2.92297 2.09211 2.09701 2.09715 2.09196 2.57535 2.08381 2.79096 2.06953 1.89417 1.91759 1.92912 1.88947 1.92913 1.88947 1.90816 1.94768 1.91268 1.89894 1.92744 1.90906 1.86600 1.94768 1.89894 1.91267 1.90906 1.92744 1.86601 1.94665 1.90674 1.91310 1.90557 1.92580 1.86404 1.94665 1.91310 1.90674 1.92580 1.90557 1.86404 1.93743 1.90637 1.92348 1.90637 1.92348 1.86516 2.19387 2.03768 2.05164 2.11326 2.13312 2.03680 2.12083 1.93283 2.22953 0.00059 3.14096 -0.96875 -3.10927 1.13929 -3.10233 1.04034 -0.99428 1.09137 -1.04915 -3.08377 0.96875 -1.13930 3.10927 3.10232 0.99428 -1.04034 -1.09138 3.08376 1.04915 -2.07827 1.06336 2.07813 -1.06343 -0.00007 3.14156 0.97650 -1.13171 3.11453 3.10855 1.00034 -1.03661 -1.12562 3.04936 1.01240 -0.97650 -3.11452 1.13171 1.12563 -1.01240 -3.04935 -3.10854 1.03662 -1.00034 -0.96214 1.14096 -3.09817 1.14674 -3.03334 -0.98928 -3.09286 -0.98976 1.05430 0.96214 -1.14096 3.09816 3.09286 0.98976 -1.05430 -1.14675 3.03334 0.98928 -3.14153 0.00004 0.00003 -3.14158 -3.14095 -0.00068 0.00066 3.14093 -0.00029 0.00002 0.00005 0.00005 0.00005 -0.00003 0.00002 -0.00008 0.00002 -0.00004 -0.00008 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00025 -0.00008 -0.00007 -0.00009 0.00023 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00009 -0.00006 -0.00003 -0.00021 0.00026 -0.00004 -0.00003 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00012 0.00008 0.00010 0.00000 0.00000 -0.00008 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00005 0.00012 0.00004 0.00010 0.00000 -0.00006 0.00007 -0.00006 0.00007 -0.00002 -0.00003 0.00002 -0.00005 0.00000 0.00000 0.00008 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00008 -0.00004 -0.00002 -0.00007 0.00002 0.00002 0.00010 -0.00004 -0.00007 -0.00002 0.00002 0.00002 0.00010 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00002 0.00010 -0.00012 0.00000 -0.00009 0.00009 -0.00018 0.00017 0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00009 0.00008 0.00009 0.00002 0.00010 0.00011 0.00004 0.00003 0.00009 0.00002 -0.00008 -0.00002 -0.00009 -0.00010 -0.00004 -0.00011 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00010 0.00012 0.00004 0.00010 0.00011 0.00004 0.00019 0.00020 0.00013 -0.00010 -0.00004 -0.00012 -0.00019 -0.00013 -0.00020 -0.00010 -0.00004 -0.00011 -0.00017 -0.00022 -0.00011 -0.00021 -0.00026 -0.00015 -0.00007 -0.00011 -0.00001 0.00017 0.00022 0.00011 0.00007 0.00011 0.00001 0.00021 0.00026 0.00015 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00072 -0.00001 0.00012 0.00023 0.00022 -0.00014 0.00004 -0.00020 0.00004 -0.00015 -0.00020 -0.00015 0.00004 -0.00005 -0.00005 0.00005 -0.00005 0.00005 -0.00005 -0.00009 0.00001 0.00049 -0.00026 -0.00053 -0.00030 0.00098 -0.00023 0.00033 -0.00038 0.00030 -0.00038 0.00034 -0.00002 -0.00001 0.00037 -0.00017 0.00014 -0.00031 -0.00003 0.00037 -0.00001 0.00014 -0.00017 -0.00031 0.00017 0.00015 0.00013 0.00018 -0.00013 -0.00052 0.00017 0.00012 0.00015 -0.00013 0.00018 -0.00052 0.00007 0.00030 -0.00011 0.00030 -0.00011 -0.00045 -0.00002 0.00001 0.00001 0.00030 -0.00022 -0.00008 -0.00078 0.00098 -0.00020 -0.00235 0.00249 -0.00023 0.00001 0.00017 -0.00067 -0.00043 -0.00026 -0.00104 -0.00080 -0.00063 0.00023 -0.00017 -0.00001 0.00069 0.00029 0.00045 0.00104 0.00064 0.00080 0.00014 0.00000 0.00000 -0.00013 0.00008 -0.00005 -0.00001 -0.00044 0.00003 -0.00015 -0.00058 -0.00011 -0.00055 -0.00097 -0.00051 0.00000 -0.00004 0.00043 0.00053 0.00050 0.00097 0.00014 0.00010 0.00057 0.00042 0.00102 0.00059 0.00083 0.00143 0.00100 0.00023 0.00083 0.00040 -0.00041 -0.00102 -0.00058 -0.00023 -0.00083 -0.00040 -0.00082 -0.00143 -0.00100 -0.00026 -0.00015 -0.00012 -0.00001 -0.00255 0.00267 -0.00265 0.00256 -0.00060 0.00006 0.00021 0.00023 0.00022 -0.00022 0.00004 -0.00024 0.00004 -0.00011 -0.00024 -0.00011 0.00004 -0.00005 -0.00002 0.00004 -0.00005 0.00004 -0.00002 -0.00006 0.00001 0.00046 -0.00021 -0.00041 -0.00026 0.00108 -0.00023 0.00027 -0.00031 0.00024 -0.00031 0.00032 -0.00005 0.00001 0.00031 -0.00017 0.00013 -0.00023 -0.00006 0.00032 0.00001 0.00013 -0.00017 -0.00023 0.00013 0.00013 0.00006 0.00019 -0.00011 -0.00042 0.00013 0.00005 0.00013 -0.00011 0.00019 -0.00042 0.00000 0.00030 -0.00012 0.00029 -0.00012 -0.00036 0.00001 0.00011 -0.00011 0.00029 -0.00031 0.00002 -0.00096 0.00115 -0.00019 -0.00237 0.00252 -0.00025 -0.00001 0.00009 -0.00058 -0.00034 -0.00024 -0.00094 -0.00069 -0.00060 0.00026 -0.00008 0.00001 0.00060 0.00027 0.00036 0.00094 0.00060 0.00069 0.00010 -0.00004 0.00004 -0.00009 0.00008 -0.00006 0.00009 -0.00032 0.00007 -0.00006 -0.00047 -0.00007 -0.00036 -0.00077 -0.00038 -0.00010 -0.00008 0.00032 0.00035 0.00037 0.00076 0.00005 0.00006 0.00046 0.00024 0.00081 0.00048 0.00062 0.00118 0.00085 0.00016 0.00072 0.00039 -0.00024 -0.00080 -0.00047 -0.00016 -0.00072 -0.00039 -0.00061 -0.00118 -0.00085 -0.00026 -0.00015 -0.00012 -0.00001 -0.00257 0.00269 -0.00268 0.00259 2.66497 1.88110 2.37490 2.94803 2.94804 2.84588 2.09783 2.92382 2.09107 2.09767 2.92382 2.09767 2.09107 2.92292 2.09699 2.09215 2.92292 2.09215 2.09699 2.09710 2.09197 2.57582 2.08360 2.79055 2.06927 1.89525 1.91736 1.92939 1.88916 1.92936 1.88916 1.90848 1.94763 1.91268 1.89926 1.92727 1.90919 1.86577 1.94762 1.89926 1.91268 1.90919 1.92728 1.86577 1.94677 1.90687 1.91316 1.90576 1.92569 1.86363 1.94677 1.91315 1.90687 1.92569 1.90577 1.86363 1.93743 1.90667 1.92336 1.90667 1.92336 1.86480 2.19387 2.03779 2.05152 2.11355 2.13281 2.03682 2.11986 1.93398 2.22934 -0.00178 -3.13971 -0.96900 -3.10928 1.13938 -3.10291 1.04000 -0.99452 1.09044 -1.04984 -3.08437 0.96901 -1.13938 3.10928 3.10292 0.99454 -1.03999 -1.09044 3.08437 1.04984 -2.07817 1.06332 2.07817 -1.06353 0.00001 3.14150 0.97659 -1.13203 3.11460 3.10849 0.99988 -1.03668 -1.12598 3.04859 1.01203 -0.97660 -3.11460 1.13203 1.12598 -1.01203 -3.04859 -3.10850 1.03668 -0.99988 -0.96190 1.14177 -3.09769 1.14736 -3.03216 -0.98843 -3.09270 -0.98904 1.05469 0.96190 -1.14176 3.09770 3.09270 0.98904 -1.05469 -1.14736 3.03216 0.98843 3.14140 -0.00011 -0.00009 3.14159 3.13966 0.00201 -0.00202 -3.13966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000053 0.006174 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151890e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 25 11 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 10 23 11 24 1.4106 0.9954 1.2566 1.5599 1.5599 1.5061 1.1101 1.5473 1.1065 1.1101 1.5473 1.1101 1.1065 1.5468 1.1097 1.1071 1.5468 1.1071 1.1097 1.1098 1.107 1.3628 1.1027 1.4769 1.0951 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 3 3 10 9 9 11 1 1 2 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 11 11 11 25 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 23 11 24 24 2 10 10 108.5281 109.8695 110.5304 108.2588 110.5308 108.2586 109.3296 111.594 109.5883 108.8015 110.4343 109.3812 106.9142 111.5941 108.8015 109.5881 109.3812 110.4343 106.9142 111.5346 109.2479 109.6124 109.1813 110.3399 106.8019 111.5346 109.6124 109.2479 110.3399 109.1813 106.8019 111.0063 109.2272 110.2071 109.2272 110.2071 106.8657 125.6993 116.7505 117.5502 121.0809 122.219 116.7002 121.5144 110.7428 127.7427 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 25 25 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 23 23 9 9 24 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 2 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 10 23 10 23 10 23 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 24 11 24 1 2 1 0.0338 -180.0363 -55.5053 -178.1482 65.2767 -177.7502 59.6069 -56.9682 62.5311 -60.1118 -176.6869 55.5051 -65.2769 178.1481 177.7499 56.9679 -59.6072 -62.5313 176.6867 60.1116 -119.0758 60.9261 119.0678 -60.9302 -0.004 179.9979 55.9495 -64.8419 178.4493 178.1069 57.3155 -59.3933 -64.4934 174.7152 58.0064 -55.9492 -178.449 64.8423 64.4938 -58.006 -174.7148 -178.1065 59.3937 -57.315 -55.1267 65.3722 -177.5119 65.7036 -173.7975 -56.6815 -177.208 -56.7091 60.4068 55.1266 -65.3723 177.5117 177.2079 56.709 -60.407 -65.7038 173.7974 56.6814 180.0038 0.0025 0.0019 180.0005 180.0366 -0.039 0.0378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,11,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,11.1/rA:25OO1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236396 0.000000 4.835552 4.464127 0.000000 5.785149 5.205437 1.544092 0.000000 5.784932 5.205469 1.544093 2.540360 0.000000 7.124737 6.694650 2.531433 1.534391 2.965425 0.000000 7.124567 6.694676 2.531438 2.965425 1.534390 2.534834 0.000000 7.798554 7.215768 2.963084 2.534828 2.534832 1.535096 1.535098 0.000000 3.592831 2.959765 1.505112 2.491634 2.491622 3.853202 3.853196 4.337122 0.000000 2.335549 2.438788 2.504489 3.544667 3.544539 4.857840 4.857753 5.465808 1.339301 0.000000 1.381067 1.211747 3.855990 4.753724 4.753648 6.174233 6.174178 6.772723 2.444483 1.467601 0.000000 4.799958 4.942884 1.119414 2.172468 2.172468 2.770514 2.770525 3.327571 2.167020 2.632520 4.098071 0.000000 5.508210 5.116187 2.184149 1.106001 3.500568 2.177994 3.968680 3.493876 2.742327 3.486931 4.605052 2.503341 0.000000 6.094513 5.101405 2.188115 1.106883 2.827081 2.173992 3.388021 2.826421 2.712986 3.924000 4.908552 3.097819 1.769818 0.000000 6.094286 5.101429 2.188115 2.827086 1.106882 3.388035 2.173991 2.826437 2.712967 3.923871 4.908464 3.097818 3.833972 2.663880 0.000000 5.507821 5.116249 2.184148 3.500568 1.106003 3.968673 2.177992 3.493879 2.742311 3.486710 4.604920 2.503333 4.342194 3.833973 1.769821 0.000000 7.147691 7.062960 2.822905 2.176371 3.400435 1.107113 2.835006 2.175769 4.203515 4.974898 6.373298 2.600944 2.489616 3.088742 4.086400 4.226858 0.000000 7.878666 7.340332 3.491848 2.173640 3.965378 1.106398 3.492805 2.176819 4.657837 5.672750 6.904810 3.784328 2.515321 2.483856 4.207606 5.012794 1.767662 0.000000 7.878401 7.340365 3.491851 3.965372 2.173637 3.492804 1.106399 2.176818 4.657823 5.672619 6.904721 3.784344 5.012793 4.207577 2.483842 2.515327 3.841859 4.329895 0.000000 7.147524 7.062997 2.822921 3.400451 2.176369 2.835012 1.107112 2.175769 4.203521 4.974820 6.373253 2.600970 4.226886 4.086400 3.088738 2.489602 2.687189 3.841860 1.767666 0.000000 8.129404 7.242628 3.402840 2.832086 2.832095 2.174963 2.174962 1.107096 4.551300 5.807628 6.980542 4.042507 3.837602 2.674462 2.674486 3.837616 3.088156 2.483305 2.483295 3.088154 0.000000 8.777235 8.296924 3.960176 3.492244 3.492246 2.176490 2.176490 1.105940 5.389135 6.458620 7.807245 4.134265 4.330989 3.833635 3.833649 4.330988 2.483839 2.519392 2.519395 2.483834 1.767977 0.000000 4.018969 2.717193 2.213371 2.816037 2.816178 4.230922 4.231014 4.583593 1.097431 2.124834 2.681489 3.126746 3.155627 2.580900 2.581054 3.155851 4.810732 4.900169 4.900296 4.810828 4.529940 5.684112 0.000000 2.428503 3.326072 2.793547 3.883343 3.883133 4.993003 4.992849 5.668704 2.147484 1.092916 2.171961 2.452998 3.729222 4.508754 4.508557 3.728844 4.864880 5.856639 5.856415 4.864726 6.195750 6.558192 3.119163 0.000000 0.993805 2.351061 5.725244 6.625097 6.624903 8.014547 8.014391 8.679776 4.394624 3.224792 1.984181 5.763204 6.328972 6.836602 6.836393 6.328626 8.086730 8.731886 8.731639 8.086579 8.945123 9.682925 4.648782 3.419518 0.000000 3.0551695 0.4162753 0.4025307 -9.91103 -9.89559 -9.89558 -9.89203 -9.89202 -9.89041 -1.02283 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22.67671 22.68034 22.68310 22.73657 41.46495 41.55074 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 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 -18.79434 -18.75189 -10.02508 -9.92127 -9.91171 -9.91103 -9.89559 -9.89558 -9.89203 -9.89202 -9.89041 -1.02283 -0.93390 -0.77248 -0.73064 -0.67710 -0.67486 -0.60573 -0.55085 -0.54728 -0.50549 -0.49598 -0.45855 -0.42385 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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|25 H 1S|2S 1.13231 0.85944 0.94986 0.87908 1.00068 1.26475 1.19971 0.21217 0.52553 0.41360 1.13244 0.85925 0.97307 0.82631 1.27752 1.03359 1.10320 0.42314 0.37136 0.22719 1.17430 0.81408 0.72598 0.58071 0.86847 0.86531 0.90190 0.02063 0.02621 0.11147 1.17429 0.81421 0.72381 0.62873 0.87240 0.88229 0.90765 0.08261 0.16087 0.19950 1.17429 0.81421 0.72381 0.62872 0.87240 0.88229 0.90765 0.08260 0.16088 0.19951 1.17428 0.81424 0.72332 0.61742 0.86594 0.89160 0.90659 0.08044 0.13548 0.19421 1.17428 0.81424 0.72332 0.61742 0.86595 0.89159 0.90659 0.08045 0.13546 0.19422 1.17428 0.81428 0.72373 0.61525 0.89904 0.85787 0.90636 0.15520 0.05381 0.19093 1.17450 0.81389 0.76553 0.49851 0.93420 0.68262 0.95023 0.01534 0.19636 0.09504 1.17434 0.81408 0.75468 0.52216 0.89504 0.80095 0.94602 0.05657 0.26221 0.13861 1.17458 0.81394 0.81004 0.19896 0.89911 0.73846 0.83931 0.12651 0.16367 0.08212 0.51216 0.27586 0.51521 0.26471 0.51404 0.28502 0.51404 0.28501 0.51521 0.26471 0.51459 0.28592 0.51531 0.28032 0.51531 0.28032 0.51459 0.28592 0.51429 0.29012 0.51595 0.27990 0.51236 0.20774 0.51085 0.22378 0.47316 0.15230 2.1615 0.0001 -1.1473 2.4471 -63.6508 -67.0392 -69.9520 -0.0016 4.9305 0.0006 3.2299 -0.1586 -3.0713 -0.0016 4.9305 0.0006 -79.3777 -0.0139 -0.8318 -8.8216 0.0077 -19.5917 10.8470 -0.0056 1.5369 -0.0027 -2510.4501 -373.8236 -231.1980 0.0239 88.3792 0.1059 0.0116 5.2408 0.0107 -553.7259 -606.2470 -103.8312 0.0121 0.0479 0.0407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,11,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,11.1/rA:25OO1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328487 0.000000 4.927700 4.460619 0.000000 5.891993 5.207440 1.559912 0.000000 5.892268 5.207704 1.559916 2.553575 0.000000 7.260153 6.713513 2.569869 1.547344 2.984085 0.000000 7.260379 6.713719 2.569874 2.984087 1.547344 2.549562 0.000000 7.938233 7.228319 3.011424 2.558087 2.558087 1.546769 1.546768 0.000000 3.655722 2.954765 1.506093 2.519824 2.519832 3.895814 3.895821 4.388959 0.000000 2.376260 2.456111 2.553629 3.611608 3.611561 4.946828 4.946796 5.562597 1.362819 0.000000 1.410555 1.256629 3.900609 4.814510 4.814438 6.256492 6.256439 6.858211 2.473199 1.476912 0.000000 4.898137 4.954039 1.110099 2.179618 2.179619 2.813987 2.813991 3.381654 2.146497 2.669442 4.141333 0.000000 5.614727 5.130396 2.194332 1.106525 3.514690 2.194133 3.990663 3.519172 2.763219 3.547396 4.666280 2.509039 0.000000 6.174820 5.066237 2.186741 1.110098 2.821181 2.183262 3.388629 2.834938 2.731317 3.972590 4.945926 3.091936 1.780861 0.000000 6.175089 5.066514 2.186744 2.821183 1.110098 3.388631 2.183263 2.834941 2.731324 3.972544 4.945852 3.091937 3.827753 2.634247 0.000000 5.615218 5.130851 2.194333 3.514687 1.106524 3.990659 2.194135 3.519172 2.763228 3.547311 4.666149 2.509035 4.358063 3.827750 1.780861 0.000000 7.288098 7.095064 2.845306 2.181230 3.399340 1.109687 2.831693 2.179861 4.230772 5.055944 6.456234 2.636566 2.507412 3.095887 4.073946 4.229479 0.000000 8.001441 7.345779 3.525713 2.184016 3.987377 1.107096 3.512466 2.192850 4.696979 5.752787 6.976703 3.821548 2.525050 2.501770 4.211853 5.036826 1.779695 0.000000 8.001790 7.346098 3.525718 3.987378 2.184017 3.512466 1.107096 2.192850 4.696987 5.752739 6.976619 3.821554 5.036829 4.211849 2.501769 2.525055 3.843093 4.358300 0.000000 7.288334 7.095269 2.845312 3.399345 2.181230 2.831695 1.109687 2.179861 4.230781 5.055913 6.456182 2.636573 4.229488 4.073946 3.095887 2.507410 2.662059 3.843093 1.779695 0.000000 8.230897 7.209538 3.428340 2.839733 2.839734 2.180515 2.180515 1.109766 4.582144 5.876034 7.031147 4.072027 3.846652 2.665523 2.665528 3.846655 3.092584 2.501581 2.501580 3.092584 0.000000 8.928167 8.316071 4.012672 3.517718 3.517717 2.191093 2.191092 1.107017 5.443373 6.561758 7.899999 4.200216 4.360505 3.845801 3.845804 4.360505 2.498568 2.538926 2.538926 2.498567 1.780431 0.000000 4.023101 2.624304 2.231440 2.864537 2.864578 4.294539 4.294567 4.658512 1.102705 2.112673 2.650906 3.121887 3.188817 2.622762 2.622806 3.188878 4.857936 4.962409 4.962448 4.857963 4.585419 5.760233 0.000000 2.491974 3.374428 2.841078 3.947750 3.947687 5.086062 5.086016 5.770537 2.155942 1.095149 2.198663 2.499596 3.788740 4.555468 4.555410 3.788623 4.952993 5.940105 5.940037 4.952946 6.269270 6.670014 3.108285 0.000000 0.995402 2.387128 5.778432 6.688462 6.688907 8.109916 8.110284 8.773705 4.415350 3.235403 1.967952 5.837313 6.399211 6.862353 6.862797 6.400000 8.199313 8.811972 8.812550 8.199695 8.990744 9.791025 4.593695 3.476394 0.000000 2.9947092 0.4063020 0.3936691 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4152 LenP2D= 14464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.76D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.854164094077 -500.863054806242 -0.008890712164 -501.067181837868 -0.204127031626 -501.028789549348 0.038392288519 -501.139172662548 -0.110383113200 -501.148083346409 -0.008910683860 -501.148512683863 -0.000429337454 -501.148645676396 -0.000132992533 -501.148649412112 -0.000003735716 -501.148307225258 0.000342186854 -501.148307538902 -0.000000313645 -501.148307473584 0.000000065319 -501.148307617541 -0.000000143957 -501.148307637401 -0.000000019860 -501.148307637600 -0.000000000199 -501.148307637685 -0.000000000085 -501.148307637683 0.000000000001 -501.148307638 17 4.990550122314e+02 -2.365917206125e+03 7.671850318596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50384544e-01 3.89210316e-05 -4.51392431e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013337137 0.000007076 -0.030800657 -0.008560773 -0.000018424 0.071479656 -0.006801313 0.000000847 -0.000657883 0.000515497 -0.006023868 -0.001808703 0.000516577 0.006025692 -0.001808374 0.005073800 -0.006812939 0.001145666 0.005076338 0.006812439 0.001147293 0.007580394 0.000000052 -0.000960792 0.022547915 -0.000007418 0.001064468 -0.017028505 -0.000001350 -0.007162616 0.007330434 0.000017883 -0.044364064 -0.001572131 0.000000413 0.005950288 -0.001057898 -0.000075678 -0.000489819 -0.000016146 0.001658772 0.001887176 -0.000016431 -0.001658565 0.001887299 -0.001057423 0.000074702 -0.000488929 -0.000800740 0.001184652 -0.001576101 0.000376534 -0.000886083 0.000403049 0.000376143 0.000885344 0.000402141 -0.000800617 -0.001184306 -0.001576870 -0.001331332 -0.000000114 0.001725322 0.001119681 0.000000051 -0.000509848 -0.003727345 0.000001545 0.001993208 0.002618234 0.000000803 -0.000651854 0.002976244 -0.000001527 0.003770944 0.071479656 0.011332887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.155260555901 -501.155330018163 -0.000069462262 -501.155296752910 0.000033265253 -501.155336046393 -0.000039293483 -501.155337609726 -0.000001563333 -501.155101768738 0.000235840988 -501.155102014886 -0.000000246149 -501.155101911034 0.000000103852 -501.155102056871 -0.000000145837 -501.155102066367 -0.000000009495 -501.155102066883 -0.000000000516 -501.155102066958 -0.000000000075 -501.155102066960 -0.000000000001 -501.155102067 13 4.986034022466e+02 -2.352702644938e+03 7.608461298733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.803229 -18.756723 -10.030659 -9.925783 -9.917165 -9.914635 -9.898901 -9.898889 -9.895189 -9.895183 -9.893298 -1.005719 -0.925463 -0.767606 -0.726432 -0.675386 -0.672115 -0.602862 -0.550403 -0.546100 -0.503765 -0.494461 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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|25 H 1S|2S 1.13239 0.85935 0.95515 0.89386 0.99570 1.26630 1.17588 0.21668 0.52526 0.41176 1.13254 0.85917 0.97668 0.85034 1.28571 1.03166 1.05730 0.44741 0.38418 0.23071 1.17431 0.81407 0.72526 0.59230 0.86161 0.86057 0.90665 0.02219 0.03395 0.11807 1.17432 0.81422 0.72375 0.63664 0.86613 0.87724 0.90594 0.08093 0.15947 0.19636 1.17432 0.81422 0.72375 0.63664 0.86611 0.87726 0.90594 0.08091 0.15950 0.19635 1.17430 0.81425 0.72316 0.62500 0.85937 0.88895 0.90518 0.07952 0.13425 0.19126 1.17430 0.81425 0.72316 0.62500 0.85937 0.88894 0.90518 0.07955 0.13422 0.19127 1.17430 0.81429 0.72346 0.62296 0.89678 0.85219 0.90384 0.15455 0.05557 0.18814 1.17454 0.81391 0.76672 0.50421 0.92747 0.67352 0.94852 0.00475 0.19803 0.09721 1.17438 0.81411 0.75476 0.52812 0.88769 0.79507 0.94072 0.04884 0.26831 0.14594 1.17468 0.81398 0.80938 0.23426 0.87884 0.72326 0.82945 0.12354 0.17611 0.06996 0.51534 0.27176 0.51473 0.26745 0.51270 0.29074 0.51270 0.29074 0.51473 0.26745 0.51345 0.29132 0.51449 0.28197 0.51449 0.28197 0.51345 0.29132 0.51316 0.29484 0.51511 0.28117 0.51011 0.21607 0.51022 0.22932 0.47458 0.15072 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.432328 -0.255706 -0.108978 -0.434997 -0.434999 -0.395249 -0.395250 -0.386088 -0.108881 -0.357937 0.166543 0.212902 0.217818 0.196552 0.196554 0.217818 0.195226 0.203544 0.203546 0.195228 0.191996 0.203711 0.273821 0.260456 0.374699 0.00000 8.87247202e-01 -1.63541585e-05 -4.70900074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2552 0.0000 -1.1969 2.5531 -63.5389 -67.2298 -70.4480 0.0018 4.4705 0.0003 3.5334 -0.1576 -3.3758 0.0018 4.4705 0.0003 -77.4234 -0.0221 -1.2601 -7.5944 -0.0195 -15.5463 12.5152 -0.0074 1.6920 -0.0026 -2568.7637 -375.8789 -236.8900 0.1791 61.5303 0.0961 -0.0008 4.7641 -0.0032 -567.4066 -627.6219 -105.6395 0.0174 -0.3511 0.0365 0 -501.1551021 6.581E-9 1.145E-4 2.6269672,-0.1171562,-2.509811,0.0013123,3.3237288,0.0001939 C01[X(C9H14O2)] 0.8872472 -0.0000164 -0.4709001 @ 0.000094189 0.000042745 0.000485959 -0.000083390 0.000058841 0.000031345 -0.000172074 -0.000008970 -0.000005335 0.000127523 0.000045727 0.000041671 0.000124107 -0.000044808 0.000043470 -0.000118770 0.000100119 0.000003505 -0.000118665 -0.000101663 0.000002836 -0.000098368 0.000000026 0.000055189 0.000238022 0.000008208 0.000164189 -0.000243840 0.000048920 -0.000033508 0.000063053 -0.000155349 -0.000600307 0.000055370 0.000000214 -0.000015613 -0.000002010 -0.000026367 0.000007974 -0.000004444 -0.000046939 -0.000036781 -0.000004202 0.000046912 -0.000036889 -0.000002010 0.000026807 0.000007953 0.000025660 -0.000054295 0.000008299 0.000026926 -0.000017216 -0.000018797 0.000026374 0.000017274 -0.000018612 0.000025850 0.000054303 0.000008240 0.000062606 0.000000034 -0.000015135 0.000015163 0.000000012 0.000018117 0.000022170 0.000001536 -0.000080750 0.000011581 0.000002228 0.000091138 -0.000070821 0.000001703 -0.000108159 140.0951 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,11,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,11.1/rA:25OO1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000287348 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,11,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,11.1/rA:25OO1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11939.inp" -scrdir="/scratch/" chk=000287348-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 000287348 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 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000601 0.000114 0.002286 0.000656 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.098746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.0980079997 138 320 138 42 42 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 25 25 25 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 0 140.0951 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,11,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,11.1/rA:25OO1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328486 0.000000 4.927701 4.460620 0.000000 5.891992 5.207441 1.559912 0.000000 5.892269 5.207705 1.559916 2.553575 0.000000 7.260153 6.713514 2.569869 1.547344 2.984085 0.000000 7.260379 6.713720 2.569874 2.984088 1.547344 2.549562 0.000000 7.938234 7.228320 3.011424 2.558088 2.558087 1.546769 1.546769 0.000000 3.655722 2.954765 1.506093 2.519824 2.519833 3.895814 3.895822 4.388960 0.000000 2.376260 2.456112 2.553630 3.611607 3.611561 4.946827 4.946797 5.562597 1.362819 0.000000 1.410555 1.256629 3.900610 4.814509 4.814438 6.256492 6.256439 6.858211 2.473199 1.476913 0.000000 4.898137 4.954039 1.110099 2.179618 2.179619 2.813986 2.813991 3.381654 2.146497 2.669442 4.141333 0.000000 5.614727 5.130397 2.194332 1.106524 3.514689 2.194133 3.990663 3.519172 2.763218 3.547396 4.666280 2.509038 0.000000 6.174820 5.066237 2.186741 1.110099 2.821180 2.183262 3.388629 2.834938 2.731317 3.972590 4.945926 3.091936 1.780861 0.000000 6.175089 5.066515 2.186744 2.821183 1.110098 3.388631 2.183263 2.834941 2.731324 3.972544 4.945851 3.091937 3.827752 2.634247 0.000000 5.615218 5.130851 2.194333 3.514688 1.106525 3.990659 2.194135 3.519173 2.763228 3.547311 4.666149 2.509036 4.358062 3.827749 1.780860 0.000000 7.288098 7.095065 2.845306 2.181230 3.399340 1.109688 2.831694 2.179861 4.230773 5.055943 6.456234 2.636566 2.507412 3.095887 4.073946 4.229480 0.000000 8.001441 7.345779 3.525713 2.184016 3.987376 1.107096 3.512466 2.192851 4.696979 5.752786 6.976702 3.821548 2.525050 2.501770 4.211853 5.036826 1.779695 0.000000 8.001790 7.346098 3.525717 3.987378 2.184017 3.512466 1.107095 2.192850 4.696987 5.752739 6.976619 3.821553 5.036828 4.211848 2.501768 2.525055 3.843093 4.358300 0.000000 7.288335 7.095269 2.845312 3.399345 2.181229 2.831694 1.109687 2.179861 4.230781 5.055913 6.456182 2.636573 4.229487 4.073946 3.095886 2.507410 2.662059 3.843093 1.779694 0.000000 8.230897 7.209538 3.428339 2.839733 2.839733 2.180515 2.180514 1.109766 4.582143 5.876033 7.031147 4.072027 3.846651 2.665522 2.665527 3.846654 3.092584 2.501581 2.501579 3.092583 0.000000 8.928167 8.316071 4.012671 3.517717 3.517716 2.191093 2.191091 1.107016 5.443373 6.561757 7.899999 4.200216 4.360504 3.845800 3.845803 4.360504 2.498568 2.538926 2.538925 2.498566 1.780430 0.000000 4.023101 2.624304 2.231441 2.864538 2.864578 4.294539 4.294567 4.658513 1.102705 2.112674 2.650906 3.121888 3.188818 2.622762 2.622806 3.188877 4.857937 4.962409 4.962448 4.857963 4.585419 5.760233 0.000000 2.491975 3.374428 2.841078 3.947749 3.947686 5.086061 5.086016 5.770537 2.155942 1.095148 2.198664 2.499596 3.788740 4.555468 4.555410 3.788623 4.952993 5.940104 5.940036 4.952945 6.269269 6.670013 3.108286 0.000000 0.995402 2.387128 5.778433 6.688462 6.688907 8.109916 8.110284 8.773705 4.415350 3.235403 1.967952 5.837314 6.399211 6.862353 6.862797 6.400000 8.199313 8.811972 8.812549 8.199695 8.990743 9.791025 4.593694 3.476394 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:8,6,7,4,5,9,10,3,11,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,9.3,11.1/rA:25OO1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.9947094 0.4063020 0.3936691 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= 4465 NPrTT= 22428 LenC2= 4152 LenP2D= 14464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.76D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.867934382357 -500.842157741941 0.025776640415 -501.044410212081 -0.202252470140 -500.967468668190 0.076941543891 -501.125691886423 -0.158223218233 -501.154237691364 -0.028545804941 -501.155027154695 -0.000789463331 -501.155325466910 -0.000298312215 -501.155335780921 -0.000010314011 -501.155100008887 0.000235772033 -501.155100070336 -0.000000061449 -501.155100159219 -0.000000088883 -501.155100309665 -0.000000150446 -501.155100327123 -0.000000017458 -501.155100328006 -0.000000000883 -501.155100328045 -0.000000000039 -501.155100328067 -0.000000000022 -501.155100328 17 4.986034096858e+02 -2.352702647504e+03 7.608461294899e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 2.17D+02 1.15D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 6.53D+01 2.12D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.59D-01 7.92D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 7.57D-05 1.37D-03. 37 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 6.15D-09 9.41D-06. 5 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 7.68D-13 1.06D-07. 2 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 2.51D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.511 0.004 78.845 -4.293 0.002 88.718 223.853 0.009 118.935 -14.821 0.013 180.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806S 2018-04-15T12:40:00.000+02:00 -18.80323 -18.75672 -10.03066 -9.92578 -9.91716 -9.91463 -9.89890 -9.89889 -9.89519 -9.89518 -9.89330 -1.00572 -0.92546 -0.76761 -0.72643 -0.67539 -0.67212 -0.60286 -0.55040 -0.54610 -0.50376 -0.49446 -0.45545 -0.42235 -0.41324 -0.39596 -0.39324 -0.39136 -0.38724 -0.34844 -0.34642 -0.34209 -0.33562 -0.32446 -0.30329 -0.30094 -0.27959 -0.27336 -0.26761 -0.26691 -0.23729 -0.22747 -0.08575 0.02768 0.04669 0.08604 0.09659 0.09801 0.09860 0.10775 0.12717 0.12830 0.13821 0.14921 0.16181 0.16559 0.17597 0.17831 0.18543 0.19157 0.19917 0.20330 0.20829 0.21423 0.22226 0.22870 0.25015 0.27094 0.27864 0.29054 0.29392 0.29875 0.30168 0.31386 0.31503 0.35491 0.36230 0.37052 0.37795 0.39571 0.40150 0.40700 0.42638 0.42773 0.44106 0.45084 0.47864 0.47921 0.50813 0.51328 0.55036 0.55201 0.56625 0.62017 0.65706 0.66794 0.69144 0.70470 0.74023 0.76499 0.77168 0.78113 0.81940 0.82803 0.88720 0.92414 0.94164 0.95197 0.96610 0.99839 1.00229 1.06022 1.06494 1.09662 1.10946 1.15140 1.15494 1.18412 1.20532 1.20762 1.27518 1.35634 1.36694 1.42741 1.45478 1.56317 1.71681 22.34462 22.46462 22.52304 22.59171 22.60625 22.66496 22.67430 22.67888 22.72215 41.45941 41.54162 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.432328 -0.255705 -0.108977 -0.434995 -0.434997 -0.395252 -0.395252 -0.386085 -0.108879 -0.357939 0.166542 0.212901 0.217818 0.196551 0.196553 0.217817 0.195226 0.203544 0.203546 0.195228 0.191995 0.203711 0.273822 0.260455 0.374699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.057628 -0.255705 0.103923 -0.020626 -0.020627 0.003519 0.003522 0.009621 0.164943 -0.097484 0.166542 0.00000 -8.85605772e-01 -3.22952387e-05 -4.73985254e-01 1.51511293e+02 3.72951156e-03 7.88452186e+01 -4.29320415e+00 1.98425071e-03 8.87177799e+01 -15.1946 -0.0006 -0.0005 0.0005 9.4422 20.7446 34.0184 74.2156 74.5699 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 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 33.2826 74.1282 74.5202 153.8053 162.6327 224.5818 239.4982 309.4186 354.5527 386.4217 432.2164 439.9288 491.9045 534.1677 591.9404 618.6450 695.6844 781.7291 783.9755 840.6563 862.3515 868.8097 894.6277 924.4237 928.5761 957.8212 1004.7660 1043.2314 1046.5813 1048.3981 1067.4025 1107.0508 1109.3718 1156.0477 1172.2297 1201.2655 1246.1351 1252.6972 1256.0815 1278.0048 1299.6662 1300.0617 1320.5690 1332.5355 1333.4377 1341.7866 1345.9273 1359.8646 1458.6995 1461.4054 1461.7901 1468.5841 1477.1816 1639.8824 1658.4178 2962.9701 2965.3068 2968.3615 2968.8822 2969.1690 2976.0514 3028.8520 3030.1599 3036.2183 3037.2564 3047.0529 3078.6360 3152.3168 3520.5144 4.5616 5.3725 3.7959 2.8725 3.7279 1.7607 4.7278 2.2469 2.4979 2.2076 2.9659 3.5133 2.0918 2.4258 1.2532 3.7211 3.9749 1.4606 2.4574 2.0388 2.2245 2.2065 1.3759 1.9919 3.8259 2.1124 1.1535 2.1647 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