Gaussian 09 GINC-KIMIK2029 CBGUSER 000264270 EM64L-G09RevD.01 27-Feb-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:6,7,12,11,4,9,3,5,10,8,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s5;s2s9;s8;s10s11;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18280.inp" -scrdir="/scratch/" chk=000264270.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 000264270 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 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 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 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 8 25 10 26 4 6 7 13 5 14 15 8 9 16 17 18 19 20 21 11 10 22 12 12 23 24 1.3845 0.9863 1.3789 0.9865 1.5492 1.5316 1.5329 1.1207 1.4984 1.108 1.1141 1.4176 1.3965 1.0963 1.0985 1.0933 1.0955 1.0962 1.0939 1.3994 1.405 1.0865 1.4008 1.3958 1.087 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 4 4 4 6 6 7 3 3 3 5 5 14 4 4 8 3 3 3 16 16 17 3 3 3 19 19 20 1 1 5 5 5 10 2 2 9 8 8 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 26 6 7 13 7 13 13 5 14 15 14 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 11 11 10 22 22 9 12 12 12 23 23 11 24 24 111.2581 111.8531 111.2941 111.7074 106.5327 110.9016 108.1764 108.0118 113.8564 109.3967 108.3617 110.1369 109.0931 105.6562 120.5894 121.7642 117.6415 111.5909 111.1136 111.5788 106.4525 107.673 108.2041 111.0012 111.4431 111.7086 107.1037 107.6058 107.7623 115.5611 121.7861 122.6522 119.4359 119.9619 120.6022 122.1913 115.1462 122.6624 119.305 120.7125 119.9825 118.3005 120.0384 121.661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 2 2 9 9 8 8 23 23 1 1 2 2 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 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 10 10 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 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 5 11 9 12 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 1 11 1 11 10 22 10 22 12 23 12 23 2 12 2 12 11 24 11 24 10 24 10 24 176.9557 -2.763 -0.2733 179.6816 -54.3721 -178.0677 67.2041 70.1899 -53.5057 -168.234 -172.0781 64.2263 -50.502 72.9803 -45.6611 -166.5145 -52.034 -170.6754 68.4712 -170.313 71.0457 -49.8077 176.4733 -64.2365 56.3703 -58.7458 60.5444 -178.8488 59.6329 178.9232 -60.47 95.1631 -85.6668 -141.5433 37.6268 -26.0064 153.1637 0.0248 179.7408 -179.1787 0.5373 -179.7447 0.3636 -0.5511 179.5571 179.5303 -0.4632 -0.1683 179.8382 -179.8224 0.226 0.0686 -179.8829 -179.8029 0.0825 0.1518 -179.9628 -0.1784 179.9381 179.8151 -0.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4821 LenP2D= 16881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.75D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00298 0.00332 0.00963 0.01552 0.01864 0.01945 0.01980 0.02034 0.02067 0.02087 0.02109 0.02121 0.02123 0.02420 0.03402 0.04606 0.04854 0.05045 0.05282 0.05452 0.05525 0.05557 0.05593 0.09806 0.13154 0.15301 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16012 0.16062 0.16232 0.17591 0.19294 0.22353 0.22656 0.23684 0.24777 0.24912 0.25179 0.26916 0.29074 0.29312 0.29587 0.31513 0.32227 0.32834 0.32900 0.33957 0.34114 0.34199 0.34307 0.34418 0.34570 0.35042 0.35144 0.35207 0.40818 0.41620 0.43391 0.45079 0.45513 0.46358 0.48179 0.49134 0.50158 0.50230 RFO step: Lambda=-1.09458790D-07. 1 2 0.00103772 0.00000058 0.00000050 0.00000002 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 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 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 2.67624 1.86869 2.66784 1.86897 2.96273 2.92209 2.92336 2.09989 2.87386 2.09432 2.08778 2.68617 2.67805 2.08977 2.08627 2.09075 2.09015 2.08919 2.09219 2.67430 2.67267 2.07597 2.66590 2.66313 2.07506 2.06612 1.92428 1.92974 1.96023 1.96516 1.83778 1.93372 1.88250 1.87815 2.01774 1.88218 1.88312 1.90201 1.89761 1.87647 2.11701 2.11721 2.04883 1.93246 1.94118 1.93111 1.87616 1.88366 1.89734 1.92896 1.93658 1.94621 1.87879 1.88228 1.88867 2.04482 2.12290 2.11539 2.12211 2.06785 2.09317 2.14387 2.04034 2.09896 2.10374 2.09696 2.08247 2.07720 2.08558 2.12039 3.09445 -0.03516 0.00625 -3.14097 -1.03310 3.11704 1.09494 1.16434 -0.96870 -2.99080 -3.07731 1.07283 -0.94926 1.15516 -0.92969 -3.04034 -1.05926 3.13908 1.02843 -3.11070 1.08764 -1.02301 3.05572 -1.14459 0.96219 -1.01577 1.06711 -3.10930 1.03833 3.12121 -1.05520 1.67233 -1.48738 -2.48840 0.63507 -0.44795 2.67552 0.00962 3.13929 -3.11454 0.01513 3.14107 -0.01154 -0.01796 3.11262 3.12561 -0.01195 -0.00353 -3.14109 -3.13824 0.00915 0.01453 -3.12126 -3.13305 0.00145 0.00308 3.13757 -0.00581 -3.14016 3.13178 -0.00257 -0.00005 -0.00005 -0.00002 -0.00007 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00003 0.00005 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 -0.00001 0.00000 0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00008 0.00010 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00005 -0.00007 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00011 0.00000 0.00005 0.00004 -0.00015 -0.00015 -0.00006 -0.00017 -0.00016 -0.00008 -0.00015 -0.00015 -0.00006 0.00031 0.00030 0.00032 0.00035 0.00034 0.00036 0.00033 0.00032 0.00034 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 -0.00014 -0.00015 0.00010 0.00022 0.00009 0.00020 0.00003 0.00014 -0.00006 0.00005 -0.00017 -0.00006 -0.00003 -0.00001 0.00008 0.00010 0.00012 0.00008 0.00000 -0.00004 -0.00004 -0.00003 -0.00006 -0.00005 -0.00003 0.00005 -0.00004 0.00004 0.00005 -0.00002 0.00009 0.00001 -0.00009 -0.00010 -0.00005 -0.00013 -0.00001 -0.00011 -0.00002 -0.00004 -0.00009 0.00011 -0.00003 0.00006 0.00009 0.00007 0.00009 0.00008 0.00007 0.00008 0.00007 0.00011 0.00011 -0.00004 -0.00001 0.00012 0.00000 0.00004 -0.00015 -0.00014 -0.00018 -0.00001 -0.00001 0.00002 0.00007 0.00012 -0.00003 0.00000 -0.00007 0.00029 -0.00002 -0.00019 -0.00002 0.00006 -0.00004 0.00007 0.00001 0.00009 -0.00007 0.00005 -0.00016 0.00015 -0.00003 -0.00003 0.00003 -0.00002 -0.00010 -0.00022 0.00012 0.00009 -0.00007 0.00007 0.00000 0.00012 -0.00025 0.00013 -0.00005 0.00000 0.00005 -0.00006 -0.00015 0.00021 0.00039 0.00127 0.00136 0.00105 0.00064 0.00028 0.00054 0.00051 0.00015 0.00041 0.00065 0.00030 0.00056 -0.00020 -0.00016 -0.00003 -0.00006 -0.00003 0.00011 -0.00026 -0.00023 -0.00009 -0.00157 -0.00146 -0.00163 -0.00181 -0.00169 -0.00186 -0.00164 -0.00152 -0.00169 0.00069 0.00048 0.00089 0.00068 0.00082 0.00061 0.00046 -0.00042 0.00066 -0.00022 0.00016 0.00026 -0.00005 0.00005 -0.00047 -0.00032 0.00045 0.00060 -0.00023 0.00009 -0.00034 -0.00001 0.00044 0.00002 0.00013 -0.00028 -0.00040 0.00003 -0.00055 -0.00012 -0.00010 -0.00011 -0.00006 -0.00014 0.00000 -0.00011 -0.00002 -0.00004 -0.00008 0.00011 -0.00003 0.00010 0.00013 0.00007 0.00010 0.00007 0.00007 0.00008 0.00007 0.00012 0.00013 -0.00005 -0.00001 0.00017 -0.00001 0.00004 -0.00008 -0.00003 -0.00016 -0.00005 0.00001 0.00002 0.00006 0.00015 -0.00001 -0.00002 -0.00005 0.00029 0.00003 -0.00026 -0.00002 0.00006 -0.00004 0.00011 0.00002 0.00010 -0.00009 0.00004 -0.00019 0.00016 -0.00001 -0.00002 0.00001 -0.00003 -0.00012 -0.00021 0.00012 0.00008 -0.00007 0.00010 -0.00003 0.00013 -0.00026 0.00013 -0.00005 -0.00001 0.00006 -0.00005 -0.00018 0.00023 0.00050 0.00127 0.00141 0.00109 0.00049 0.00014 0.00048 0.00034 -0.00001 0.00034 0.00050 0.00015 0.00049 0.00011 0.00013 0.00029 0.00029 0.00031 0.00047 0.00006 0.00009 0.00025 -0.00171 -0.00160 -0.00177 -0.00195 -0.00183 -0.00201 -0.00178 -0.00166 -0.00184 0.00080 0.00070 0.00098 0.00088 0.00084 0.00075 0.00039 -0.00037 0.00049 -0.00028 0.00012 0.00025 0.00003 0.00015 -0.00036 -0.00024 0.00044 0.00056 -0.00027 0.00006 -0.00040 -0.00006 0.00041 0.00007 0.00009 -0.00025 -0.00034 0.00001 -0.00046 -0.00011 2.67614 1.86858 2.66779 1.86882 2.96274 2.92198 2.92334 2.09985 2.87377 2.09443 2.08775 2.68627 2.67818 2.08984 2.08637 2.09081 2.09022 2.08928 2.09226 2.67442 2.67280 2.07592 2.66589 2.66330 2.07505 2.06615 1.92420 1.92971 1.96007 1.96511 1.83778 1.93374 1.88255 1.87830 2.01772 1.88216 1.88308 1.90230 1.89764 1.87620 2.11699 2.11727 2.04879 1.93257 1.94120 1.93121 1.87607 1.88370 1.89715 1.92913 1.93657 1.94618 1.87881 1.88225 1.88854 2.04461 2.12303 2.11547 2.12204 2.06795 2.09315 2.14401 2.04008 2.09909 2.10370 2.09695 2.08253 2.07714 2.08539 2.12062 3.09496 -0.03389 0.00766 -3.13987 -1.03262 3.11717 1.09542 1.16469 -0.96871 -2.99046 -3.07681 1.07298 -0.94877 1.15527 -0.92955 -3.04004 -1.05897 3.13939 1.02890 -3.11063 1.08773 -1.02276 3.05401 -1.14618 0.96042 -1.01772 1.06527 -3.11131 1.03655 3.11954 -1.05704 1.67313 -1.48668 -2.48742 0.63595 -0.44711 2.67627 0.01001 3.13892 -3.11406 0.01485 3.14120 -0.01129 -0.01793 3.11277 3.12525 -0.01219 -0.00309 -3.14053 -3.13851 0.00922 0.01413 -3.12133 -3.13264 0.00152 0.00317 3.13733 -0.00615 -3.14015 3.13132 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000019 0.004159 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.143093e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 8 25 10 26 4 6 7 13 5 14 15 8 9 16 17 18 19 20 21 11 10 22 12 12 23 24 1.4162 0.9889 1.4118 0.989 1.5678 1.5463 1.547 1.1112 1.5208 1.1083 1.1048 1.4215 1.4172 1.1059 1.104 1.1064 1.1061 1.1056 1.1071 1.4152 1.4143 1.0986 1.4107 1.4093 1.0981 1.0933 -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|-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 = 0.0|-DE/DX = 0.0001|-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 8 10 4 4 4 6 6 7 3 3 3 5 5 14 4 4 8 3 3 3 16 16 17 3 3 3 19 19 20 1 1 5 5 5 10 2 2 9 8 8 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 26 6 7 13 7 13 13 5 14 15 14 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 11 11 10 22 22 9 12 12 12 23 23 11 24 24 110.2533 110.5659 112.313 112.5952 105.2968 110.7938 107.8592 107.6098 115.6078 107.8411 107.8951 108.9771 108.7249 107.5136 121.2957 121.3074 117.3892 110.7217 111.2211 110.6443 107.4962 107.9256 108.7095 110.5216 110.9576 111.5094 107.647 107.8468 108.2126 117.1598 121.6334 121.2031 121.588 118.479 119.93 122.8348 116.9028 120.2616 120.5356 120.1472 119.3168 119.0146 119.4947 121.4894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 25 26 26 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 2 2 9 9 8 8 23 1 1 2 2 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 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 10 10 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 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 5 11 9 12 5 14 15 5 14 15 5 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 1 11 1 11 10 22 10 22 12 23 12 23 2 12 2 12 11 24 11 24 10 24 10 177.2991 -2.0147 0.3581 -179.9641 -59.1923 178.593 62.7355 66.712 -55.5026 -171.3601 -176.3166 61.4688 -54.3887 66.1859 -53.2672 -174.1985 -60.6909 179.856 58.9247 -178.2297 62.3171 -58.6141 175.0799 -65.5801 55.1293 -58.1993 61.1408 -178.1498 59.492 178.832 -60.4585 95.8177 -85.2204 -142.5749 36.387 -25.6657 153.2963 0.5511 179.8681 -178.4501 0.8669 179.9702 -0.6613 -1.0288 178.3397 179.084 -0.6849 -0.2022 -179.9712 -179.8082 0.5245 0.8323 -178.8351 -179.5103 0.0831 0.1763 179.7696 -0.333 -179.918 179.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:6,7,12,11,4,9,3,5,10,8,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s5;s2s9;s8;s10s11;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506208 0.000000 3.540866 5.667486 0.000000 2.777817 4.966083 1.549246 0.000000 2.370717 3.696620 2.554041 1.498402 0.000000 3.152994 6.034573 1.531595 2.543492 2.998023 0.000000 4.760309 5.296642 1.532874 2.550801 3.161311 2.524018 0.000000 1.384527 4.122131 3.451075 2.533132 1.417622 3.311901 4.299811 0.000000 3.643021 2.437102 3.368017 2.529538 1.396508 3.951768 3.346886 2.407659 0.000000 4.128311 1.378893 4.608655 3.808923 2.419227 4.888266 4.546162 2.744881 1.404968 0.000000 2.432359 3.626398 4.688314 3.834932 2.471565 4.409445 5.302139 1.399393 2.821177 2.400923 0.000000 3.692952 2.346320 5.175875 4.345541 2.847530 5.105324 5.412106 2.412170 2.461821 1.400820 1.395778 0.000000 4.149330 6.694914 1.120746 2.155090 3.474267 2.161661 2.160604 4.319399 4.345927 5.644325 5.638527 6.211518 0.000000 3.729565 5.052066 2.183541 1.107957 2.148452 3.496765 2.742468 3.365392 2.715437 4.079331 4.556075 4.851359 2.504065 0.000000 2.351045 5.777536 2.174581 1.114094 2.139749 2.831810 3.490222 2.639410 3.390947 4.529746 4.021872 4.809246 2.398276 1.770594 0.000000 3.150822 5.329045 2.187133 2.915415 2.813250 1.096350 2.730118 2.982112 3.542716 4.236419 3.807092 4.374298 3.087506 3.886356 3.385374 0.000000 2.461546 6.452058 2.182818 2.695520 3.127119 1.098532 3.481177 3.057922 4.327604 5.185008 4.208986 5.164730 2.580600 3.742150 2.550286 1.758113 0.000000 4.133476 6.915539 2.184664 3.493267 4.064283 1.093292 2.858130 4.381261 4.921738 5.846878 5.417527 6.084662 2.446144 4.335389 3.745231 1.767778 1.775517 0.000000 5.510300 6.156107 2.180259 3.506996 4.157639 2.772198 1.095516 5.170983 4.362641 5.470245 6.146797 6.282921 2.498404 3.745474 4.322976 3.031315 3.816621 2.669951 0.000000 4.709756 4.396880 2.186335 2.849470 2.901598 2.793411 1.096236 3.986068 2.751914 3.752079 4.749831 4.658212 3.090466 3.133237 3.887942 2.549700 3.757319 3.256838 1.763034 0.000000 5.365367 5.408543 2.187838 2.790507 3.530046 3.486742 1.093857 4.840653 3.517919 4.799674 5.851128 5.841003 2.513528 2.525638 3.747576 3.759788 4.336917 3.845109 1.766803 1.769149 0.000000 4.522424 2.702639 3.410369 2.748152 2.155533 4.305193 3.006606 3.401594 1.086513 2.169946 3.907537 3.440543 4.282965 2.562359 3.752424 4.019168 4.850469 5.164410 4.023102 2.471615 2.881363 0.000000 2.694810 4.499564 5.499685 4.699409 3.453179 5.008712 6.230815 2.166526 3.908160 3.392165 1.087050 2.155540 6.395601 5.485521 4.704296 4.409259 4.634616 5.956653 7.013889 5.706134 6.844821 4.994560 0.000000 4.598348 2.549635 6.228286 5.432748 3.934546 6.076218 6.389043 3.411075 3.438112 2.160997 2.173504 1.087443 7.278937 5.914628 5.878763 5.266654 6.126503 7.013560 7.217886 5.559988 6.818696 4.325041 2.509857 0.000000 0.986256 5.952889 4.474672 3.761883 3.219977 3.895038 5.676715 1.969719 4.371384 4.605055 2.494452 3.879575 5.066805 4.693435 3.286155 3.787649 3.105860 4.792508 6.383014 5.558951 6.324181 5.330598 2.332209 4.619739 0.000000 5.971864 0.986502 5.578752 4.952825 3.894953 6.147710 5.000214 4.614166 2.509531 1.971599 4.365771 3.201609 6.548280 4.860484 5.864774 5.530192 6.679756 6.977045 5.844516 4.135533 4.946963 2.351213 5.319011 3.524861 6.536339 0.000000 1.3247411 0.7180180 0.5267378 -9.90374 -9.89910 -9.89713 -9.89449 -9.88420 -9.86969 -9.86043 -0.97406 -0.97200 -0.77920 -0.72948 -0.68588 -0.66564 -0.61408 -0.60432 -0.57866 -0.53702 -0.50328 -0.49913 -0.46944 -0.43153 -0.41022 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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 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 -18.78610 -18.78318 -9.95513 -9.95342 -9.90604 -9.90374 -9.89910 -9.89713 -9.89449 -9.88420 -9.86969 -9.86043 -0.97406 -0.97200 -0.77920 -0.72948 -0.68588 -0.66564 -0.61408 -0.60432 -0.57866 -0.53702 -0.50328 -0.49913 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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 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 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 1.13225 0.85948 0.94329 0.89746 1.17689 0.99289 1.30482 0.41809 0.20308 0.51508 1.13225 0.85949 0.94523 0.89078 1.17758 0.99881 1.29790 0.41670 0.20764 0.51007 1.17436 0.81419 0.72871 0.53022 0.88067 0.85686 0.86442 0.13368 -0.00412 0.03836 1.17424 0.81416 0.71973 0.68847 0.86347 0.93608 0.88741 0.08987 0.24755 0.16015 1.17433 0.81393 0.75533 0.35940 0.90730 0.90012 0.80123 -0.11619 -0.18937 0.14849 1.17422 0.81430 0.72505 0.69269 0.92168 0.91274 0.89035 0.22191 0.19645 0.17936 1.17423 0.81430 0.72656 0.68381 0.92399 0.88058 0.91631 0.23852 0.15063 0.22233 1.17437 0.81389 0.76805 0.34321 0.85720 0.84810 0.85633 0.03949 0.01612 0.17697 1.17427 0.81403 0.74186 0.54372 0.89930 0.92984 0.83227 0.12289 0.26049 0.26634 1.17440 0.81400 0.77386 0.29042 0.85634 0.85488 0.84588 0.00559 -0.07332 0.15956 1.17429 0.81410 0.74440 0.52127 0.89920 0.93182 0.82219 0.05155 0.16928 0.24630 1.17430 0.81411 0.74811 0.53907 0.92906 0.89854 0.81780 0.15645 0.05362 0.23060 0.51391 0.28647 0.51400 0.28470 0.50801 0.24710 0.51425 0.26936 0.51151 0.23957 0.51722 0.27207 0.51520 0.26619 0.51572 0.24851 0.51718 0.27551 0.51882 0.23658 0.51814 0.25900 0.51370 0.23119 0.48589 0.16190 0.48644 0.16265 0.4783 -0.2114 0.2085 0.5630 -78.1247 -57.0566 -75.4977 2.0442 0.0557 4.2471 -7.8984 13.1697 -5.2714 2.0442 0.0557 4.2471 -0.7327 -26.4403 8.3721 -28.7569 -6.2459 2.8515 -4.1928 -0.1081 2.4338 -6.2749 -1852.5866 -673.0221 -278.1477 6.6647 -0.5924 -91.0740 29.4953 0.3342 5.1001 -424.0068 -344.6701 -198.9708 20.9825 -4.0352 -8.5908 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:6,7,12,11,4,9,3,5,10,8,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s5;s2s9;s8;s10s11;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639483 0.000000 3.662396 5.771918 0.000000 2.858197 5.043014 1.567811 0.000000 2.421576 3.777192 2.613778 1.520780 0.000000 3.305784 6.283962 1.546305 2.586494 3.134645 0.000000 4.860370 5.359258 1.546974 2.591313 3.212682 2.546096 0.000000 1.416206 4.223501 3.528037 2.564988 1.421461 3.475514 4.350461 0.000000 3.706561 2.481660 3.434052 2.561431 1.417163 4.120901 3.404029 2.425350 0.000000 4.228385 1.411763 4.701889 3.868158 2.471517 5.114742 4.600974 2.812584 1.414316 0.000000 2.471983 3.698172 4.771117 3.869183 2.471361 4.610258 5.340992 1.415180 2.807040 2.429977 0.000000 3.756837 2.405320 5.262179 4.388392 2.867618 5.326903 5.453310 2.452620 2.449782 1.410732 1.409268 0.000000 4.295043 6.749209 1.111212 2.147570 3.507851 2.163276 2.160565 4.395069 4.367978 5.699338 5.720242 6.278459 0.000000 3.808855 5.079098 2.179677 1.108268 2.153417 3.521222 2.775744 3.384920 2.715334 4.096739 4.567472 4.861315 2.454365 0.000000 2.426604 5.856721 2.177867 1.104805 2.147584 2.827663 3.517472 2.666691 3.412652 4.589627 4.063038 4.856682 2.404960 1.784878 0.000000 3.107810 5.599580 2.196378 2.894359 2.870601 1.105860 2.807294 3.009519 3.697276 4.450129 3.897159 4.541277 3.092953 3.882254 3.284635 0.000000 2.793867 6.852991 2.201306 2.799083 3.393703 1.104008 3.514674 3.409845 4.617189 5.569511 4.616569 5.576149 2.528921 3.806606 2.595026 1.782093 0.000000 4.347315 7.083361 2.195782 3.545797 4.176728 1.106376 2.792084 4.550574 5.031626 6.009067 5.612818 6.267968 2.497086 4.354341 3.802554 1.788892 1.796248 0.000000 5.630375 6.261360 2.194572 3.548631 4.232408 2.784442 1.106060 5.252080 4.451743 5.566986 6.227672 6.370314 2.497563 3.771268 4.346304 3.143966 3.803421 2.572865 0.000000 4.767751 4.501031 2.199732 2.898512 2.957612 2.814561 1.105553 4.013269 2.847713 3.828421 4.761591 4.692645 3.092910 3.198316 3.910433 2.623134 3.829053 3.162339 1.785219 0.000000 5.461024 5.366022 2.207903 2.825038 3.543285 3.519438 1.107140 4.860878 3.502638 4.768556 5.841296 5.811977 2.519303 2.553351 3.789173 3.833599 4.378338 3.806426 1.788776 1.792516 0.000000 4.585029 2.737992 3.444066 2.751580 2.167924 4.439868 3.056904 3.419852 1.098558 2.181178 3.905454 3.443500 4.254291 2.523726 3.745470 4.181476 5.070171 5.228796 4.101631 2.608050 2.841643 0.000000 2.721554 4.573064 5.599643 4.747678 3.463449 5.219314 6.282227 2.183892 3.905092 3.424030 1.098074 2.169611 6.507870 5.514422 4.762424 4.483744 5.061279 6.184874 7.108494 5.717560 6.853677 5.003461 0.000000 4.656267 2.606008 6.321888 5.481596 3.960841 6.309849 6.435222 3.451741 3.436275 2.168951 2.188856 1.093342 7.354102 5.930638 5.931871 5.450511 6.554447 7.209566 7.313646 5.598837 6.790469 4.339894 2.518150 0.000000 0.988867 6.059483 4.601924 3.842327 3.255723 4.063620 5.769172 1.988235 4.410462 4.677102 2.516350 3.917698 5.233723 4.772842 3.378332 3.747922 3.468735 5.036710 6.502301 5.596124 6.410297 5.374248 2.340809 4.648670 0.000000 6.079864 0.989014 5.641745 4.995944 3.949673 6.347919 5.035230 4.687110 2.539655 1.988011 4.414043 3.243162 6.550447 4.855094 5.907115 5.774445 7.008649 7.085751 5.918398 4.236427 4.872212 2.372739 5.373790 3.576288 6.620529 0.000000 1.2855303 0.6878271 0.5032556 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4810 LenP2D= 16760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.909400490581 -538.994758332424 -0.085357841843 -539.186796645551 -0.192038313127 -539.191025721519 -0.004229075968 -539.195905749033 -0.004880027514 -539.196412680668 -0.000506931635 -539.196449396773 -0.000036716105 -539.196453018378 -0.000003621605 -539.196474640350 -0.000021621972 -539.196474880538 -0.000000240188 -539.196474884713 -0.000000004175 -539.196475029802 -0.000000145089 -539.196475036704 -0.000000006903 -539.196475036813 -0.000000000108 -539.196475036838 -0.000000000025 -539.196475036851 -0.000000000013 -539.196475037 16 5.369936177605e+02 -2.682181443266e+03 8.937925260569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88195126e-01 -8.31696219e-02 8.20204457e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.014332713 -0.019513613 0.003062060 -0.018309477 0.019894938 -0.002753023 0.008822960 0.001562102 0.004232084 0.008637774 -0.006816015 0.013767097 -0.000251851 -0.006567797 0.002268771 0.001872875 -0.006592313 -0.000972651 0.001568344 0.001629510 -0.002290244 0.001193102 0.008659208 0.001978442 -0.005918032 -0.003178209 -0.002966090 -0.000587903 -0.001390498 -0.000907713 -0.001054448 -0.000951276 -0.000703658 -0.001405825 -0.001491567 -0.000843624 -0.005442871 0.000011349 -0.002144808 -0.000609509 0.002332651 -0.001460266 -0.001763624 0.003823817 -0.003662126 -0.005453518 0.001842855 -0.003127735 0.001468826 -0.002815770 0.001522362 0.006529241 0.002994425 -0.004682566 0.005243925 0.001766544 -0.004457471 -0.005265504 -0.000827713 -0.002899327 0.000181209 0.005405053 0.006887253 0.001290470 0.006517040 0.002790719 -0.001424919 -0.006818729 -0.001689013 -0.003583229 0.000933105 -0.000996691 -0.000247162 -0.001601421 -0.000249725 0.000176434 0.001192326 0.000297947 0.019894938 0.005641852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.202343924228 -539.202386945777 -0.000043021549 -539.202384875193 0.000002070583 -539.202387469185 -0.000002593991 -539.202445207560 -0.000057738375 -539.202445390488 -0.000000182928 -539.202445314572 0.000000075916 -539.202445455788 -0.000000141215 -539.202445456457 -0.000000000669 -539.202445456540 -0.000000000083 -539.202445456547 -0.000000000007 -539.202445456543 0.000000000004 -539.202445457 12 5.364569773817e+02 -2.659047362454e+03 8.825248490368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.787888 -18.786611 -9.960783 -9.959343 -9.913246 -9.910190 -9.905339 -9.903869 -9.898194 -9.889224 -9.875173 -9.867313 -0.963842 -0.962602 -0.775891 -0.724667 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2.041888 2.040797 1.969728 1.820252 1.953753 1.942513 2.562134 1.996237 2.212275 2.279769 2.163853 1.940767 1.752790 1.956909 2.420633 1.792601 2.105107 3.033706 2.096192 2.597570 2.212711 2.555426 2.515650 2.360701 2.526526 2.412217 3.183576 3.068512 3.015468 2.823407 2.777227 2.921638 2.993758 2.991247 2.983530 2.830801 2.752063 2.745654 2.713552 2.878582 2.675844 2.783714 2.713506 2.674479 2.681437 2.631137 2.638115 2.674044 2.778863 2.842535 2.926692 5.060127 5.144158 57.408033 57.414301 57.409620 57.406833 57.396022 57.395806 57.391819 57.381815 57.393603 57.384556 105.846713 105.843261 5.364569773817D+02 PT778.700S 2018-02-27T04:45:18.000+01:00 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 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 -0.443337 -0.436448 -0.017345 -0.581124 0.445429 -0.728746 -0.731263 0.106281 -0.585002 0.298396 -0.374388 -0.361666 0.199619 0.201301 0.244890 0.216393 0.248926 0.210709 0.218607 0.235766 0.207308 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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 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 1.13230 0.85944 0.94593 0.90593 1.16685 0.98386 1.30331 0.42190 0.20970 0.51688 1.13231 0.85944 0.94800 0.90080 1.16348 0.99060 1.29870 0.41884 0.21565 0.51392 1.17439 0.81419 0.72789 0.54447 0.87691 0.85027 0.86180 0.12178 0.01251 0.04431 1.17426 0.81417 0.72062 0.69042 0.85399 0.93623 0.88362 0.09291 0.23368 0.16011 1.17437 0.81397 0.75397 0.38743 0.89951 0.89133 0.79599 -0.10530 -0.19829 0.15604 1.17426 0.81433 0.72491 0.69394 0.91641 0.90229 0.88496 0.22167 0.18167 0.17780 1.17427 0.81433 0.72502 0.69278 0.91832 0.87427 0.90830 0.23216 0.15335 0.21954 1.17442 0.81391 0.76598 0.37634 0.85212 0.83560 0.84857 0.04004 0.00937 0.18794 1.17431 0.81405 0.74178 0.55684 0.89212 0.92031 0.82587 0.10739 0.24677 0.26787 1.17444 0.81403 0.77089 0.31593 0.85118 0.84217 0.84096 0.00800 -0.06168 0.16440 1.17433 0.81413 0.74438 0.53120 0.89064 0.92440 0.81704 0.04404 0.16608 0.25012 1.17434 0.81413 0.74855 0.54730 0.92611 0.89178 0.81126 0.15331 0.05032 0.23214 0.51734 0.28439 0.51364 0.28753 0.51126 0.24840 0.51053 0.27320 0.51054 0.26110 0.51163 0.28708 0.51106 0.27523 0.51131 0.25813 0.51200 0.28713 0.51400 0.25589 0.51350 0.27130 0.51129 0.23773 0.48562 0.16265 0.48585 0.16315 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 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 -0.446111 -0.441733 -0.028521 -0.560008 0.430960 -0.692227 -0.712336 0.095716 -0.547298 0.279665 -0.356354 -0.349266 0.198273 0.198826 0.240339 0.216264 0.228363 0.201286 0.213710 0.230558 0.200872 0.230114 0.215203 0.250978 0.351730 0.351000 0.00000 2.15813005e-01 -5.98042571e-02 8.02152778e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5485 -0.1520 0.2039 0.6046 -78.2488 -57.6387 -75.6095 3.1168 0.2398 4.6290 -7.7498 12.8603 -5.1105 3.1168 0.2398 4.6290 5.5183 -25.4721 7.6797 -28.4802 -7.8733 2.2748 -2.8554 0.4629 2.3426 -7.0980 -1949.6305 -695.5349 -276.3597 24.3918 14.4194 -78.5680 36.4306 11.8857 5.5853 -446.2076 -359.3003 -203.7595 20.4404 -2.0338 -6.4644 0 -539.2024455 3.181E-9 2.971E-5 -5.7617709,9.5613143,-3.7995434,2.3172484,0.1783035,3.4415334 C01 [X(C10H14O2)] 0.215813 -0.0598043 0.0802153 @ -0.000023698 0.000003901 0.000033454 -0.000009334 0.000007609 0.000051284 0.000034233 0.000010983 -0.000007385 -0.000051210 -0.000029801 -0.000044144 0.000092295 -0.000020689 0.000019061 -0.000044594 0.000065992 0.000049541 0.000018311 -0.000042813 0.000002005 0.000036773 -0.000059889 -0.000053571 0.000021023 0.000047508 0.000041753 -0.000009569 0.000023073 -0.000011290 -0.000009042 -0.000045259 0.000013029 -0.000042719 0.000025264 -0.000033438 -0.000010917 -0.000007014 -0.000013302 0.000025146 0.000009890 0.000040230 0.000006358 0.000015252 0.000000174 -0.000023432 -0.000009535 -0.000018243 0.000012252 -0.000029010 -0.000002182 0.000026705 -0.000004876 -0.000018692 0.000015864 0.000025581 -0.000012609 -0.000027843 0.000002201 -0.000015468 -0.000017754 0.000017765 0.000016874 -0.000006739 -0.000006882 -0.000009991 0.000000707 -0.000008338 0.000011822 -0.000021292 0.000020315 0.000004136 0.000018128 0.000050314 -0.000006514 -0.000009651 -0.000061544 -0.000036533 152.1058 AuxInfo=1/0/N:6,7,12,11,4,9,3,5,10,8,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s5;s2s9;s8;s10s11;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264270 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:6,7,12,11,4,9,3,5,10,8,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s5;s2s9;s8;s10s11;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18758.inp" -scrdir="/scratch/" chk=000264270-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 000264270 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 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 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 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 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| 0.000096 0.000035 0.008758 0.002453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.527609e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.8630692467 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:6,7,12,11,4,9,3,5,10,8,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s5;s2s9;s8;s10s11;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639483 0.000000 3.662396 5.771918 0.000000 2.858197 5.043014 1.567811 0.000000 2.421576 3.777192 2.613777 1.520780 0.000000 3.305784 6.283962 1.546305 2.586494 3.134645 0.000000 4.860370 5.359259 1.546974 2.591313 3.212682 2.546095 0.000000 1.416206 4.223502 3.528038 2.564988 1.421461 3.475515 4.350462 0.000000 3.706561 2.481661 3.434051 2.561430 1.417163 4.120901 3.404029 2.425350 0.000000 4.228385 1.411763 4.701888 3.868157 2.471517 5.114742 4.600974 2.812584 1.414316 0.000000 2.471982 3.698173 4.771117 3.869183 2.471361 4.610259 5.340993 1.415180 2.807040 2.429977 0.000000 3.756837 2.405321 5.262178 4.388391 2.867618 5.326903 5.453310 2.452620 2.449783 1.410732 1.409268 0.000000 4.295043 6.749208 1.111212 2.147570 3.507851 2.163277 2.160565 4.395069 4.367978 5.699338 5.720242 6.278459 0.000000 3.808855 5.079098 2.179676 1.108268 2.153417 3.521222 2.775744 3.384921 2.715334 4.096739 4.567473 4.861315 2.454364 0.000000 2.426604 5.856721 2.177867 1.104806 2.147584 2.827663 3.517472 2.666691 3.412652 4.589627 4.063038 4.856681 2.404961 1.784879 0.000000 3.107810 5.599580 2.196378 2.894360 2.870601 1.105860 2.807293 3.009519 3.697276 4.450128 3.897159 4.541276 3.092954 3.882253 3.284636 0.000000 2.793866 6.852992 2.201306 2.799084 3.393703 1.104008 3.514674 3.409845 4.617188 5.569510 4.616569 5.576149 2.528922 3.806606 2.595026 1.782093 0.000000 4.347315 7.083361 2.195782 3.545797 4.176728 1.106376 2.792083 4.550574 5.031626 6.009066 5.612818 6.267967 2.497086 4.354341 3.802555 1.788893 1.796248 0.000000 5.630374 6.261360 2.194571 3.548631 4.232407 2.784442 1.106059 5.252080 4.451743 5.566985 6.227672 6.370314 2.497563 3.771266 4.346304 3.143965 3.803421 2.572864 0.000000 4.767751 4.501031 2.199732 2.898512 2.957612 2.814561 1.105553 4.013270 2.847713 3.828421 4.761591 4.692645 3.092910 3.198316 3.910434 2.623134 3.829053 3.162339 1.785219 0.000000 5.461024 5.366021 2.207903 2.825037 3.543284 3.519437 1.107140 4.860878 3.502637 4.768556 5.841296 5.811977 2.519303 2.553350 3.789173 3.833599 4.378338 3.806425 1.788776 1.792516 0.000000 4.585029 2.737992 3.444066 2.751580 2.167924 4.439869 3.056905 3.419853 1.098558 2.181178 3.905455 3.443500 4.254291 2.523726 3.745470 4.181476 5.070171 5.228796 4.101631 2.608051 2.841643 0.000000 2.721554 4.573064 5.599643 4.747678 3.463449 5.219314 6.282227 2.183891 3.905092 3.424030 1.098073 2.169610 6.507870 5.514422 4.762424 4.483744 5.061279 6.184874 7.108493 5.717560 6.853677 5.003461 0.000000 4.656267 2.606008 6.321888 5.481596 3.960841 6.309850 6.435222 3.451741 3.436275 2.168952 2.188856 1.093342 7.354103 5.930638 5.931871 5.450511 6.554448 7.209566 7.313646 5.598837 6.790469 4.339895 2.518150 0.000000 0.988867 6.059484 4.601924 3.842327 3.255724 4.063621 5.769173 1.988235 4.410463 4.677102 2.516350 3.917698 5.233724 4.772843 3.378333 3.747923 3.468735 5.036710 6.502301 5.596125 6.410297 5.374249 2.340809 4.648671 0.000000 6.079864 0.989014 5.641745 4.995944 3.949674 6.347919 5.035231 4.687110 2.539656 1.988011 4.414044 3.243163 6.550447 4.855094 5.907115 5.774445 7.008649 7.085752 5.918398 4.236428 4.872212 2.372739 5.373790 3.576289 6.620530 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:6,7,12,11,4,9,3,5,10,8,2,1/E:(1,2)/CRV:3.3,4.3,6.3,8.3,9.3,10.3/rA:26OOCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s5;s2s9;s8;s10s11;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2855301 0.6878271 0.5032556 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= 5050 NPrTT= 25494 LenC2= 4810 LenP2D= 16760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.930471558409 -539.008746754696 -0.078275196287 -539.191660887572 -0.182914132876 -539.196998125481 -0.005337237908 -539.201938155729 -0.004940030248 -539.202343459103 -0.000405303374 -539.202373748561 -0.000030289458 -539.202378230105 -0.000004481544 -539.202433692617 -0.000055462511 -539.202433865298 -0.000000172681 -539.202433889774 -0.000000024476 -539.202433951322 -0.000000061548 -539.202433959575 -0.000000008253 -539.202433959773 -0.000000000198 -539.202433959791 -0.000000000018 -539.202433959802 -0.000000000011 -539.202433960 16 5.364570277575e+02 -2.659047410523e+03 8.825248795588e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.40D+02 8.56D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 6.32D+01 1.28D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 2.68D-01 6.63D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 1.48D-04 1.23D-03. 39 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 1.09D-08 9.33D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 9.67D-13 1.79D-07. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 4.17D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.85D-15 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.602 -3.611 127.884 -12.202 -7.956 76.214 244.219 -21.207 245.469 -40.428 -19.916 126.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.400S 2018-02-27T04:49:47.000+01:00 -18.78789 -18.78661 -9.96078 -9.95934 -9.91324 -9.91019 -9.90534 -9.90387 -9.89819 -9.88922 -9.87517 -9.86731 -0.96384 -0.96260 -0.77589 -0.72467 -0.68285 -0.66660 -0.61239 -0.60236 -0.57339 -0.53603 -0.50004 -0.49535 -0.46925 -0.42852 -0.40651 -0.39273 -0.38317 -0.37782 -0.36823 -0.35582 -0.34931 -0.33159 -0.33035 -0.32109 -0.31114 -0.30238 -0.29606 -0.28534 -0.27527 -0.26566 -0.25398 -0.22030 -0.17543 -0.03946 -0.01305 0.02644 0.04304 0.08295 0.09155 0.10736 0.12004 0.12306 0.13128 0.14429 0.14967 0.15660 0.16093 0.16494 0.16969 0.17164 0.19207 0.20295 0.20943 0.21018 0.21602 0.23555 0.24443 0.25349 0.26317 0.27980 0.29018 0.29764 0.30392 0.30876 0.33774 0.34243 0.35244 0.35635 0.36389 0.37096 0.37437 0.38492 0.38848 0.40250 0.40801 0.41293 0.42168 0.44701 0.45539 0.48097 0.48464 0.49891 0.51708 0.53583 0.55865 0.56492 0.57106 0.58111 0.63331 0.64548 0.67219 0.69864 0.71666 0.72124 0.73545 0.75759 0.80647 0.84591 0.87487 0.89112 0.92220 0.94166 0.94949 0.97499 0.98572 1.00845 1.04798 1.05081 1.07352 1.09031 1.11699 1.13666 1.13886 1.15850 1.17002 1.18000 1.20202 1.27947 1.29629 1.35469 1.40651 1.44977 1.70196 1.77796 22.29716 22.51704 22.54607 22.58576 22.63358 22.65359 22.67437 22.68242 22.70136 22.78590 41.51712 41.54507 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 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 -0.446120 -0.441736 -0.028525 -0.560004 0.430947 -0.692248 -0.712308 0.095720 -0.547316 0.279668 -0.356345 -0.349251 0.198273 0.198819 0.240332 0.216267 0.228363 0.201289 0.213704 0.230548 0.200866 0.230127 0.215211 0.250978 0.351737 0.351002 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 -0.094383 -0.090734 0.169748 -0.120852 0.430947 -0.046329 -0.067189 0.095720 -0.317189 0.279668 -0.141134 -0.098273 0.00000 -2.13890308e-01 6.57348576e-02 8.08123786e-02 1.36601523e+02 -3.61059161e+00 1.27884189e+02 -1.22019106e+01 -7.95619117e+00 7.62143975e+01 -6.2788 -0.0007 -0.0005 0.0005 3.4249 13.4676 51.2877 86.2991 93.2143 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 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 50.9561 86.2852 93.1649 145.8865 209.9219 230.2910 242.0176 248.6772 314.3434 322.6819 325.8388 355.5864 368.3581 379.0498 426.9081 439.3558 471.9458 506.4255 554.2945 635.6319 700.2408 727.5002 759.0913 786.2582 797.5714 857.5265 885.5047 913.9791 920.7763 933.6432 956.7762 967.5113 1060.3584 1093.9851 1101.2747 1133.6424 1151.6562 1175.8982 1193.1873 1218.9368 1236.6161 1269.8007 1275.7050 1316.6632 1332.7261 1351.4012 1375.4225 1396.5751 1398.9031 1429.1841 1460.9460 1465.4264 1475.1866 1480.1271 1490.1125 1507.6713 1614.2270 1624.3338 2957.1813 2966.9182 2976.8269 2986.8288 3055.9975 3061.1489 3065.4633 3071.7479 3086.0922 3108.9004 3114.8074 3175.6813 3584.9481 3586.4794 3.2085 3.2630 3.3289 5.9248 1.2317 3.7218 2.6278 1.0409 1.2176 2.3541 1.2880 3.6410 2.7634 1.9927 3.7159 3.0977 5.4154 2.8612 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