Gaussian 09 GINC-KIMIK2032 CBGUSER 000251266 EM64L-G09RevD.01 9-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 140.0951 0 1 AuxInfo=1/0/N:11,9,10,8,4,5,3,6,7,1,2/E:(2,3)/CRV:9.3,11.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s4s5;s6;s3;s3;s8;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19514.inp" -scrdir="/scratch/" chk=000251266.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 000251266 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 6 29 7 4 9 10 12 7 13 14 6 7 15 16 8 17 11 18 19 20 21 22 23 24 25 26 27 28 1.4361 0.9759 1.2103 1.5433 1.5322 1.5334 1.1191 1.5075 1.1156 1.1092 1.538 1.5213 1.1103 1.1058 1.5375 1.1159 1.5246 1.1069 1.1084 1.0945 1.0967 1.0966 1.0951 1.0961 1.0955 1.0992 1.0954 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 4 9 9 10 3 3 3 7 7 13 6 6 6 7 7 15 1 1 1 5 5 8 2 2 4 6 6 6 11 11 18 3 3 3 20 20 21 3 3 3 23 23 24 8 8 8 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 9 10 12 10 12 12 7 13 14 13 14 14 7 15 16 15 16 16 5 8 17 8 17 17 4 5 5 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.4613 110.8905 109.8305 108.4677 110.7442 108.5825 108.2472 112.1473 110.0569 109.8812 109.2074 109.5273 105.8213 111.5631 109.9875 110.6774 108.7066 109.9603 105.7646 109.8133 110.6283 101.6923 111.2702 111.3797 111.6744 122.8189 120.4098 116.7699 111.151 110.2908 109.7541 110.0137 109.8682 105.617 111.5193 111.7763 111.6661 107.728 107.3526 106.5273 111.6945 111.6855 111.1953 107.3164 107.5732 107.1342 111.1718 111.4648 111.7317 107.809 106.9317 107.5046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 9 9 9 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 9 9 9 12 12 12 3 3 13 13 14 14 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 1 1 1 5 5 5 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 8 17 7 13 14 7 13 14 7 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 5 2 5 2 5 1 8 17 1 8 17 1 8 17 2 4 2 4 2 4 11 18 19 11 18 19 11 18 19 26 27 28 26 27 28 26 27 28 -70.8064 52.3985 171.1426 65.4618 -172.7535 -56.6074 -171.8098 -50.0251 66.121 -53.687 68.0978 -175.7561 -176.2714 -55.6085 63.6219 61.5311 -177.806 -58.5756 -57.1918 63.4712 -177.2985 59.2027 -60.9918 179.3875 -177.9824 61.823 -57.7977 -59.0567 -179.2512 61.1281 -103.8079 76.6183 133.9229 -45.6509 18.4627 -161.1111 -70.6764 166.4969 41.1857 168.6133 45.7866 -79.5246 52.108 -70.7186 163.9701 -107.0652 72.5195 14.3912 -166.0241 129.7413 -50.674 60.9103 -61.3856 -177.3452 -176.7326 60.9716 -54.9881 -51.586 -173.8818 70.1585 -51.294 -171.6066 68.085 71.1621 -49.1505 -169.4588 -172.972 66.7154 -53.593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4952 LenP2D= 16804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.85D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00124 0.00274 0.00292 0.00328 0.00366 0.00428 0.00458 0.01181 0.02818 0.03530 0.03601 0.04094 0.04217 0.04455 0.04653 0.04820 0.04864 0.05011 0.05172 0.05420 0.05442 0.05514 0.05546 0.05554 0.05567 0.05613 0.07716 0.08414 0.08734 0.09143 0.12236 0.12716 0.12970 0.15792 0.15894 0.15972 0.15998 0.16001 0.16003 0.16008 0.16039 0.16071 0.16355 0.16612 0.17033 0.18119 0.19888 0.20476 0.21961 0.22305 0.25299 0.26834 0.27546 0.28832 0.29098 0.29416 0.29713 0.30334 0.31471 0.31710 0.31779 0.32185 0.32563 0.32684 0.32763 0.32979 0.33062 0.33803 0.33992 0.34050 0.34087 0.34111 0.34185 0.34200 0.34239 0.34387 0.36411 0.39550 0.51787 0.86163 RFO step: Lambda=-9.31749697D-09. 1 2 3 0.00184932 0.00000155 0.00000000 0.00000080 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.79853 1.87588 2.38757 2.95173 2.92243 2.92287 2.09919 2.87652 2.09524 2.08964 2.94631 2.89685 2.08838 2.09271 2.91923 2.08742 2.91539 2.10092 2.09311 2.08959 2.08854 2.09090 2.09004 2.09127 2.08981 2.08653 2.08800 2.08936 1.88565 1.94436 1.91405 1.89277 1.93797 1.89086 1.88206 1.98838 1.90324 1.90475 1.87518 1.89049 1.90006 1.94543 1.89099 1.89867 1.87979 1.94910 1.89843 1.93480 1.94128 1.80473 1.95236 1.90825 1.91665 2.13068 2.08786 2.06411 1.97109 1.89942 1.89400 1.92354 1.91671 1.85521 1.93437 1.95312 1.92837 1.88675 1.88509 1.87359 1.94617 1.93025 1.93604 1.88168 1.88681 1.88054 1.93551 1.93904 1.93525 1.89268 1.87623 1.88295 -1.26474 0.91923 2.97527 1.05847 -3.13025 -1.05667 -3.07210 -0.97764 1.09594 -1.02097 1.07349 -3.13612 3.13615 -1.03951 1.04721 0.99723 3.10475 -1.09171 -1.06645 1.04107 3.12779 1.01627 -1.07735 3.12029 -3.11054 1.07902 -1.00652 -1.04154 -3.13516 1.06248 -1.96439 1.21279 2.20860 -0.89740 0.15867 -2.94734 -1.19407 2.91140 0.78450 3.02375 0.84604 -1.28086 0.96264 -1.21508 2.94120 -1.57109 1.53581 0.50097 -2.67531 2.58430 -0.59199 1.03078 -1.11120 -3.12301 -3.07829 1.06291 -0.94890 -0.95622 -3.09820 1.17317 -0.96178 -3.06808 1.12128 1.16669 -0.93961 -3.03344 -3.07836 1.09853 -0.99530 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00001 0.00001 0.00014 -0.00003 -0.00002 0.00001 -0.00010 -0.00002 -0.00001 0.00006 -0.00007 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00004 -0.00009 0.00004 0.00004 0.00003 -0.00017 -0.00004 -0.00005 0.00012 0.00013 0.00002 -0.00020 0.00000 -0.00003 0.00008 0.00017 -0.00002 -0.00007 0.00001 -0.00006 0.00007 0.00005 -0.00002 0.00003 0.00000 -0.00004 -0.00001 0.00006 -0.00006 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00010 0.00015 0.00010 0.00045 0.00046 0.00043 0.00048 0.00049 0.00046 0.00044 0.00045 0.00042 0.00012 0.00014 0.00009 0.00013 0.00016 0.00011 0.00005 0.00007 0.00002 0.00001 0.00002 0.00000 0.00003 0.00004 0.00002 0.00012 0.00013 0.00011 0.00096 0.00096 0.00104 0.00104 0.00088 0.00088 -0.00018 -0.00020 -0.00026 -0.00016 -0.00017 -0.00024 -0.00012 -0.00014 -0.00020 0.00043 0.00044 0.00037 0.00037 0.00050 0.00050 -0.00013 -0.00019 -0.00016 -0.00016 -0.00022 -0.00019 -0.00005 -0.00011 -0.00008 0.00008 0.00007 0.00004 0.00017 0.00015 0.00013 0.00015 0.00013 0.00011 -0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00004 0.00004 -0.00013 0.00002 -0.00003 0.00012 0.00005 -0.00001 0.00005 0.00001 0.00003 0.00001 -0.00009 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00008 -0.00001 -0.00006 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00008 0.00006 0.00002 0.00010 0.00007 0.00009 0.00016 0.00014 0.00027 0.00028 0.00030 0.00024 0.00025 0.00027 0.00022 0.00022 0.00024 0.00005 0.00005 0.00006 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00112 0.00089 0.00110 0.00087 0.00103 0.00080 -0.00008 -0.00010 -0.00012 -0.00012 -0.00014 -0.00017 -0.00015 -0.00016 -0.00019 0.00025 0.00048 0.00030 0.00053 0.00025 0.00047 -0.00021 -0.00019 -0.00019 -0.00020 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00023 -0.00023 -0.00022 -0.00027 -0.00026 -0.00025 -0.00027 -0.00027 -0.00026 0.00012 0.00000 -0.00002 0.00018 -0.00006 -0.00001 0.00000 -0.00009 -0.00004 -0.00001 0.00009 0.00000 0.00000 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00009 0.00004 0.00000 0.00007 -0.00030 -0.00003 -0.00008 0.00023 0.00018 0.00001 -0.00015 0.00001 0.00000 0.00009 0.00008 -0.00002 -0.00007 0.00002 -0.00007 0.00008 0.00002 0.00001 0.00011 -0.00001 -0.00010 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00008 0.00015 0.00014 0.00046 0.00054 0.00049 0.00050 0.00058 0.00053 0.00053 0.00061 0.00056 0.00039 0.00042 0.00039 0.00038 0.00040 0.00038 0.00026 0.00029 0.00026 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00013 0.00013 0.00013 0.00208 0.00185 0.00214 0.00191 0.00191 0.00167 -0.00026 -0.00029 -0.00038 -0.00028 -0.00032 -0.00040 -0.00027 -0.00030 -0.00039 0.00068 0.00092 0.00067 0.00090 0.00074 0.00098 -0.00034 -0.00037 -0.00035 -0.00035 -0.00039 -0.00037 -0.00027 -0.00030 -0.00028 -0.00016 -0.00016 -0.00018 -0.00010 -0.00011 -0.00012 -0.00012 -0.00013 -0.00015 2.79866 1.87588 2.38755 2.95190 2.92237 2.92287 2.09919 2.87643 2.09520 2.08963 2.94640 2.89684 2.08839 2.09269 2.91918 2.08741 2.91539 2.10091 2.09312 2.08959 2.08853 2.09090 2.09004 2.09126 2.08982 2.08653 2.08800 2.08936 1.88561 1.94434 1.91404 1.89268 1.93801 1.89086 1.88213 1.98808 1.90322 1.90467 1.87541 1.89067 1.90007 1.94528 1.89100 1.89867 1.87988 1.94918 1.89841 1.93473 1.94130 1.80466 1.95244 1.90827 1.91666 2.13079 2.08785 2.06401 1.97111 1.89945 1.89397 1.92354 1.91671 1.85519 1.93438 1.95314 1.92838 1.88676 1.88508 1.87356 1.94617 1.93025 1.93606 1.88168 1.88679 1.88053 1.93551 1.93905 1.93526 1.89268 1.87620 1.88295 -1.26465 0.91939 2.97540 1.05893 -3.12971 -1.05618 -3.07160 -0.97706 1.09647 -1.02044 1.07410 -3.13556 3.13654 -1.03910 1.04760 0.99761 3.10516 -1.09133 -1.06619 1.04136 3.12806 1.01633 -1.07728 3.12035 -3.11048 1.07909 -1.00646 -1.04141 -3.13502 1.06261 -1.96231 1.21464 2.21074 -0.89550 0.16058 -2.94566 -1.19433 2.91111 0.78412 3.02347 0.84572 -1.28127 0.96237 -1.21538 2.94082 -1.57041 1.53673 0.50164 -2.67441 2.58504 -0.59101 1.03044 -1.11157 -3.12336 -3.07865 1.06252 -0.94927 -0.95649 -3.09850 1.17289 -0.96194 -3.06824 1.12110 1.16659 -0.93971 -3.03356 -3.07849 1.09840 -0.99545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.005837 0.001849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.474490e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 6 29 7 4 9 10 12 7 13 14 6 7 15 16 8 17 11 18 19 20 21 22 23 24 25 26 27 28 1.4809 0.9927 1.2634 1.562 1.5465 1.5467 1.1108 1.5222 1.1088 1.1058 1.5591 1.5329 1.1051 1.1074 1.5448 1.1046 1.5428 1.1118 1.1076 1.1058 1.1052 1.1065 1.106 1.1067 1.1059 1.1041 1.1049 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 4 4 4 9 9 10 3 3 3 7 7 13 6 6 6 7 7 15 1 1 1 5 5 8 2 2 4 6 6 6 11 11 18 3 3 3 20 20 21 3 3 3 23 23 24 8 8 8 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 9 10 12 10 12 12 7 13 14 13 14 14 7 15 16 15 16 16 5 8 17 8 17 17 4 5 5 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.04 111.4036 109.6668 108.4479 111.0373 108.3385 107.8339 113.9258 109.0479 109.1342 107.44 108.317 108.8653 111.465 108.3455 108.7859 107.7042 111.6755 108.7721 110.8561 111.227 103.4034 111.862 109.3349 109.816 122.079 119.6253 118.2645 112.9352 108.8287 108.5183 110.2108 109.8195 106.2957 110.8313 111.9055 110.4875 108.1029 108.0079 107.349 111.5073 110.5952 110.9269 107.8125 108.1062 107.7468 110.8964 111.0987 110.8816 108.4425 107.4999 107.8849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 29 29 29 9 9 9 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 9 9 9 12 12 12 3 3 13 13 14 14 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 1 1 1 5 5 5 17 17 17 6 6 6 18 18 18 19 19 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 5 8 17 7 13 14 7 13 14 7 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 5 2 5 2 5 1 8 17 1 8 17 1 8 17 2 4 2 4 2 4 11 18 19 11 18 19 11 18 19 26 27 28 26 27 28 26 27 -72.4641 52.6683 170.4703 60.646 -179.3501 -60.5427 -176.0184 -56.0145 62.7929 -58.4976 61.5063 -179.6862 179.6882 -59.5597 60.0007 57.1372 177.8893 -62.5502 -61.1031 59.649 179.2094 58.228 -61.7274 178.7796 -178.2211 61.8236 -57.6694 -59.6759 -179.6312 60.8758 -112.5513 69.4879 126.5433 -51.4175 9.0909 -168.8699 -68.4151 166.8112 44.9485 173.2483 48.4746 -73.3881 55.155 -69.6187 168.5186 -90.017 87.9954 28.7035 -153.2841 148.0692 -33.9184 59.0594 -63.6669 -178.9354 -176.3733 60.9005 -54.368 -54.7874 -177.5136 67.2179 -55.1062 -175.7879 64.2445 66.8462 -53.8355 -173.8032 -176.3773 62.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,8,4,5,3,6,7,1,2/E:(2,3)/CRV:9.3,11.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s4s5;s6;s3;s3;s8;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.094982 0.000000 3.876193 3.362763 0.000000 3.015645 2.390621 1.543281 0.000000 2.434206 2.375548 3.269124 2.579287 0.000000 1.436115 3.361188 4.191191 3.217018 1.538036 0.000000 3.039548 1.210312 2.531463 1.507478 1.521302 2.529783 0.000000 2.445827 4.595443 5.451968 4.678238 2.538718 1.537486 3.878811 0.000000 5.213976 3.410696 1.532159 2.532893 4.023907 5.239585 3.066437 6.464865 0.000000 4.458465 4.713158 1.533371 2.517639 4.560213 5.171280 3.865654 6.429872 2.522501 0.000000 2.948993 5.730393 6.571367 5.657790 3.891582 2.525859 5.038552 1.524625 7.713988 7.352604 0.000000 3.615896 3.698362 1.119087 2.174450 2.907016 3.880885 2.720735 4.912108 2.166255 2.162910 6.114776 0.000000 2.201001 3.167674 2.192504 1.115565 2.739751 2.832687 2.150230 4.282616 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7.142275 1.094508 2.799166 8.433344 2.497360 4.349144 3.782004 5.269744 4.315915 6.536556 6.971166 7.430170 0.000000 5.286397 2.799829 2.190211 2.766586 3.628127 5.010676 2.716961 6.148569 1.096707 3.489005 7.487121 2.543094 3.822590 3.051723 3.922334 3.495193 5.368205 6.179166 6.256063 1.769669 0.000000 5.771386 3.638193 2.188766 2.828185 4.731063 5.841527 3.516081 7.181818 1.096609 2.778867 8.348751 3.095850 3.805997 2.596466 5.276888 4.655763 6.049119 7.275030 7.464548 1.765347 1.757714 0.000000 3.928426 5.131496 2.189074 2.773173 4.594621 4.896141 4.133726 6.082733 3.486747 1.095136 6.835986 2.508093 2.479351 3.192130 5.638721 4.196580 5.360082 5.947634 6.874724 3.798224 4.347217 3.800715 0.000000 5.040650 4.892974 2.189726 2.787854 5.184787 5.744913 4.227957 7.117729 2.804999 1.096143 7.968395 3.093640 3.015784 2.632789 6.116386 4.981731 5.994027 7.139784 7.754517 3.188830 3.804812 2.614164 1.765067 0.000000 5.303334 5.514487 2.183144 3.483346 5.275377 5.998208 4.695858 7.143681 2.765491 1.095533 8.127931 2.514418 3.714860 3.811496 6.154531 4.713082 6.541023 6.896979 7.783831 2.594263 3.791013 3.100518 1.767481 1.763320 0.000000 2.567614 6.016732 6.404827 5.516100 4.184562 2.720499 5.190056 2.177922 7.688878 6.971582 1.099228 5.994015 4.721193 6.253061 4.660444 4.476389 2.946988 2.595371 3.088778 8.393664 7.617606 8.285073 6.322785 7.563920 7.754765 0.000000 3.897563 6.659129 7.441454 6.637847 4.708182 3.484085 5.977519 2.178650 8.569728 8.222807 1.095362 6.877251 6.034663 7.449856 4.797365 4.974096 3.794191 2.458368 2.566231 9.222229 8.312587 9.269873 7.682450 8.904579 8.928595 1.773310 0.000000 3.439912 5.709675 7.008576 5.906056 4.246805 2.860255 5.199743 2.182995 8.079768 7.830425 1.096712 6.692060 5.325377 6.522287 4.376185 4.867070 2.634841 3.088153 2.487559 8.892655 7.798622 8.611518 7.361249 8.330606 8.689597 1.764444 1.767839 0.000000 0.975901 4.668158 3.887320 3.401798 2.722398 2.010063 3.525231 2.598458 5.281046 4.369201 3.176554 3.394929 2.632785 4.342453 3.655813 2.533276 2.838627 2.463680 3.612761 5.861352 5.417692 5.962015 3.758806 5.114433 5.062206 2.736931 3.936738 3.912732 0.000000 1.9011329 0.5192536 0.4487422 -9.90431 -9.89984 -9.88272 -9.88253 -9.87909 -9.87381 -0.97148 -0.95199 -0.73988 -0.72636 -0.68523 -0.63577 -0.61508 -0.58945 -0.55366 -0.51357 -0.47423 -0.44647 -0.43091 -0.42268 -0.40719 -0.40285 -0.38825 -0.37755 -0.36651 -0.34635 -0.33750 -0.33545 -0.33412 -0.32378 -0.31630 -0.31167 -0.30203 -0.29476 -0.28826 -0.28025 -0.27086 -0.22777 -0.18756 -0.04801 0.03793 0.07668 0.08823 0.09956 0.10110 0.11272 0.12117 0.12328 0.13567 0.13840 0.14036 0.15118 0.15860 0.16426 0.17273 0.17777 0.18291 0.18631 0.19217 0.20019 0.20214 0.21193 0.21386 0.22041 0.23560 0.24532 0.26152 0.27201 0.28142 0.28572 0.29782 0.30234 0.31905 0.32236 0.33172 0.33814 0.35133 0.35969 0.36356 0.37782 0.40019 0.40788 0.42539 0.43269 0.44501 0.45992 0.47513 0.48325 0.49302 0.51846 0.54169 0.57080 0.59396 0.61393 0.62272 0.68998 0.69723 0.75436 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0.31866 0.03447 -0.00300 -0.08662 0.23177 -0.25578 -0.00573 -0.01110 0.00683 0.02545 -0.00039 0.01369 -0.00872 -0.00418 -0.00882 -0.01900 0.00129 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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0.97499 0.83345 1.18807 1.09287 1.12554 0.38688 0.30388 0.25880 1.17435 0.81420 0.72718 0.53479 0.86248 0.87685 0.86697 0.05783 0.11720 0.01520 1.17424 0.81411 0.72366 0.66733 0.89353 0.89746 0.90559 0.11992 0.14418 0.15545 1.17425 0.81409 0.72639 0.64544 0.88158 0.89435 0.91973 0.11147 0.15760 0.22249 1.17446 0.81412 0.74751 0.52374 0.87413 0.94911 0.71826 0.01582 0.22864 -0.00005 1.17461 0.81372 0.79418 0.35014 0.82486 0.78920 0.85831 0.10162 0.09890 0.05235 1.17429 0.81422 0.72631 0.60603 0.86791 0.88939 0.91118 0.05548 0.15635 0.19570 1.17422 0.81431 0.72638 0.68257 0.90053 0.92378 0.89886 0.18928 0.22114 0.18182 1.17424 0.81428 0.72723 0.68406 0.91096 0.92461 0.88217 0.20779 0.23589 0.15469 1.17421 0.81434 0.72474 0.67638 0.89296 0.91916 0.91220 0.17169 0.21666 0.19654 0.51561 0.29393 0.50012 0.23135 0.50879 0.26570 0.50641 0.25874 0.51097 0.27364 0.51335 0.25362 0.51409 0.29016 0.51182 0.27215 0.51582 0.27211 0.51522 0.24305 0.51299 0.27147 0.51600 0.26679 0.51369 0.26843 0.51519 0.26631 0.51022 0.25724 0.51490 0.26500 0.51401 0.26586 0.49489 0.17603 0.9404 -3.3303 -1.6133 3.8181 -65.3653 -68.8903 -77.1867 -0.6270 3.9539 -2.7175 5.1155 1.5905 -6.7060 -0.6270 3.9539 -2.7175 22.2409 30.0329 -41.8394 10.7601 10.1145 -5.3384 11.7031 -4.5618 -19.8075 6.5278 -2654.8706 -299.8475 -612.7174 60.0146 57.4683 68.0241 -58.3724 58.5076 -73.1790 -476.9097 -558.4003 -161.1649 -17.7914 17.6952 23.0705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,8,4,5,3,6,7,1,2/E:(2,3)/CRV:9.3,11.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s4s5;s6;s3;s3;s8;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.025795 0.000000 4.250027 3.513823 0.000000 3.286742 2.440521 1.561986 0.000000 2.503603 2.420958 3.288460 2.622392 0.000000 1.480919 3.279432 4.395164 3.426862 1.559118 0.000000 3.083189 1.263448 2.585609 1.522189 1.532945 2.555378 0.000000 2.497219 4.553025 5.600544 4.858207 2.571179 1.544792 3.916404 0.000000 5.496482 3.585079 1.546482 2.567970 3.938524 5.312598 3.093985 6.451802 0.000000 4.989807 4.819123 1.546718 2.541320 4.648092 5.507589 3.922995 6.732568 2.549758 0.000000 3.016873 5.659422 6.844002 5.944428 3.956021 2.573698 5.111714 1.542755 7.817730 7.829177 0.000000 3.963180 3.914134 1.110843 2.184469 2.955744 4.068959 2.814110 5.046761 2.169467 2.163033 6.346966 0.000000 2.531873 3.160950 2.190787 1.108754 2.796248 3.121295 2.134957 4.545026 3.518588 2.736465 5.439843 2.516411 0.000000 4.079333 2.546346 2.189721 1.105789 3.527553 4.238370 2.144251 5.738061 2.806997 2.792735 6.729630 3.095721 1.801382 0.000000 3.438587 2.550321 4.025703 3.483485 1.105125 2.176415 2.145129 2.706116 4.322930 5.494301 4.153384 3.679640 3.835714 4.274563 0.000000 2.706385 3.281888 2.930124 2.767146 1.107412 2.183861 2.197793 2.883173 3.707886 4.211392 4.313339 2.260090 2.858117 3.826693 1.798702 0.000000 2.042473 3.018827 4.908604 3.678142 2.188937 1.104615 2.682546 2.182545 5.721258 6.012722 2.783623 4.797922 3.436507 4.248191 2.593579 3.087479 0.000000 2.770697 5.105326 5.486221 5.031252 2.809127 2.175079 4.276508 1.111761 6.383343 6.548840 2.191166 4.746570 4.690255 6.027016 3.013596 2.675797 3.092217 0.000000 3.438935 4.502568 5.985922 5.281683 2.749988 2.167973 4.096801 1.107627 6.599311 7.269770 2.183047 5.452144 5.178856 6.116578 2.420515 3.197755 2.548609 1.775924 0.000000 6.284131 4.646959 2.197854 3.533778 4.742776 6.144991 4.106058 7.162690 1.105763 2.785270 8.568887 2.523336 4.364687 3.817720 5.078487 4.311596 6.662941 6.950434 7.305996 0.000000 5.452022 3.076991 2.210977 2.837311 3.477171 4.972660 2.773192 5.998990 1.105210 3.523432 7.430529 2.529613 3.849440 3.180039 3.600718 3.379913 5.345355 5.988928 5.975914 1.789881 0.000000 6.029803 3.662568 2.194004 2.819707 4.601158 5.886572 3.454728 7.152319 1.106459 2.823805 8.449002 3.095949 3.823689 2.605835 4.984338 4.563152 6.121515 7.207975 7.293564 1.789815 1.781864 0.000000 4.527550 5.218959 2.206785 2.787173 4.744093 5.316758 4.199480 6.500755 3.521094 1.106000 7.443174 2.516626 2.519194 3.150411 5.716627 4.270099 5.861048 6.282383 7.184006 3.802389 4.386298 3.844070 0.000000 5.563627 4.923169 2.195730 2.802323 5.249651 6.078236 4.245965 7.423794 2.819626 1.106653 8.469098 3.092465 3.099364 2.598233 6.069527 5.000870 6.414245 7.367168 7.934503 3.152550 3.843932 2.642483 1.787944 0.000000 5.839640 5.661159 2.199364 3.515166 5.348376 6.312539 4.766156 7.414348 2.791052 1.105882 8.575205 2.515768 3.757589 3.810032 6.111122 4.751252 6.914442 7.099037 7.917311 2.569276 3.806713 3.168101 1.790654 1.787101 0.000000 2.658570 5.983400 6.783295 5.874831 4.277063 2.802384 5.304158 2.194168 7.925309 7.578201 1.104143 6.308227 5.188289 6.644078 4.723758 4.519416 3.067962 2.586831 3.105029 8.665404 7.687687 8.534443 7.051527 8.210490 8.342487 0.000000 4.000585 6.590928 7.691455 6.909451 4.764070 3.532154 6.043776 2.197317 8.627972 8.691917 1.104924 7.091604 6.425375 7.744813 4.821608 5.001674 3.820422 2.507099 2.556415 9.310941 8.192891 9.327388 8.300894 9.397381 9.365947 1.792174 0.000000 3.449387 5.561034 7.258792 6.180267 4.285699 2.873952 5.238791 2.195112 8.155565 8.284288 1.105642 6.901426 5.733361 6.828841 4.390907 4.875182 2.639156 3.112120 2.515637 8.997164 7.721775 8.676046 7.945466 8.811391 9.111260 1.782069 1.787080 0.000000 0.992673 4.655754 4.234482 3.611998 2.770652 2.022135 3.566403 2.612934 5.553159 4.879939 3.208247 3.729075 2.834647 4.534812 3.702846 2.570456 2.868009 2.467489 3.623297 6.198858 5.564654 6.218128 4.336870 5.610189 5.595095 2.771478 4.014500 3.903140 0.000000 1.9160838 0.4763415 0.4290668 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4919 LenP2D= 16637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.78D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.180091788287 -503.306451053619 -0.126359265332 -503.466043450908 -0.159592397289 -503.022955141795 0.443088309113 -503.477054255578 -0.454099113783 -503.523625191995 -0.046570936417 -503.524025955525 -0.000400763530 -503.524080026600 -0.000054071075 -503.524081987481 -0.000001960881 -503.524151208927 -0.000069221446 -503.524151445089 -0.000000236163 -503.524151427747 0.000000017342 -503.524151455208 -0.000000027461 -503.524151458694 -0.000000003486 -503.524151458729 -0.000000000035 -503.524151458739 -0.000000000011 -503.524151459 16 5.015003725216e+02 -2.484318881424e+03 8.241134564401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69999500e-01 -1.31025554e+00 -6.34709354e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 1 1 1 1 -0.003099507 0.012361883 -0.027311661 -0.008706662 0.049233271 0.063162360 0.000050671 -0.005385117 -0.001803684 0.002003235 0.011675552 -0.015567697 0.000085260 -0.006227486 0.014359862 0.003769034 -0.000866250 0.010316896 0.008193500 -0.039303025 -0.050616390 0.003915727 0.003911064 0.006748180 0.000043554 -0.001500395 0.005270204 -0.000333992 -0.002880860 -0.002265267 0.005800919 -0.000329344 -0.005156495 -0.002884267 0.003777235 -0.000782313 -0.002177329 -0.003699501 0.005847751 -0.001893270 -0.002082767 0.004240373 -0.001026106 0.003845463 -0.002252150 0.001942953 -0.001792516 -0.005034122 0.001635240 -0.007364030 0.005950502 -0.003925876 -0.001540317 -0.001098262 -0.000895765 0.000889825 -0.000268039 -0.004394750 -0.006236823 -0.000611679 0.002630054 -0.000307488 0.004918570 -0.002402537 0.005946002 -0.002422961 0.004963833 -0.000760405 -0.005299045 -0.002482090 0.006572071 0.000866611 -0.004743432 -0.005425571 0.000231833 -0.001737136 -0.000347746 -0.003168693 0.005294077 -0.003891364 0.000392717 0.001299235 0.005206485 0.002467830 -0.000924573 -0.013477843 -0.001115234 0.063162360 0.012395822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.534001709525 -503.534016234797 -0.000014525272 -503.534015011103 0.000001223694 -503.534016742434 -0.000001731331 -503.534016772534 -0.000000030101 -503.534016780312 -0.000000007777 -503.534016780508 -0.000000000196 -503.534016780521 -0.000000000013 -503.534016781 8 5.009279750867e+02 -2.458869561930e+03 8.117406133396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85946 0.94794 0.91365 1.33093 1.08349 1.01594 0.53314 0.31077 0.30747 1.13255 0.85914 0.97787 0.86136 1.19572 1.08778 1.08030 0.41014 0.29716 0.29974 1.17438 0.81421 0.72674 0.54471 0.85795 0.87488 0.86007 0.06270 0.11879 0.01535 1.17428 0.81412 0.72608 0.66490 0.88241 0.90183 0.89687 0.11715 0.14784 0.16197 1.17427 0.81411 0.72689 0.65300 0.87254 0.88882 0.92189 0.10025 0.15178 0.21573 1.17452 0.81409 0.74612 0.54435 0.86997 0.95467 0.69442 0.02369 0.22703 0.01429 1.17471 0.81375 0.79512 0.37598 0.82209 0.79869 0.80170 0.09447 0.07382 0.06927 1.17431 0.81424 0.72575 0.61203 0.86099 0.88437 0.91165 0.04765 0.15526 0.19872 1.17426 0.81433 0.72510 0.69395 0.90210 0.91971 0.88210 0.20142 0.22051 0.16060 1.17427 0.81431 0.72549 0.69366 0.89745 0.91919 0.88249 0.19264 0.23249 0.16549 1.17424 0.81436 0.72412 0.68511 0.87481 0.91539 0.91560 0.15749 0.21181 0.20817 0.51826 0.29033 0.50458 0.25149 0.50893 0.26218 0.50704 0.26100 0.51126 0.27910 0.51672 0.24085 0.51268 0.29532 0.51187 0.27635 0.51119 0.28025 0.51207 0.25795 0.50902 0.27648 0.51151 0.27469 0.50956 0.27696 0.51083 0.27364 0.50853 0.26281 0.51075 0.27318 0.51023 0.27277 0.49016 0.18568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H H H -0.435161 -0.201751 -0.049763 -0.487440 -0.519280 -0.063135 0.180380 -0.384974 -0.694080 -0.697477 -0.681113 0.191406 0.243934 0.228891 0.231956 0.209648 0.242428 0.191998 0.211776 0.208565 0.229978 0.214504 0.213799 0.213476 0.215530 0.228661 0.216076 0.217005 0.324163 0.00000 1.65761023e-01 -1.52863094e+00 -5.10819331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4213 -3.8854 -1.2984 4.1182 -64.5859 -71.3872 -75.1356 -1.4527 3.7304 -2.3086 5.7836 -1.0176 -4.7660 -1.4527 3.7304 -2.3086 17.5411 21.6413 -28.7720 8.4277 7.2575 -0.3907 8.4561 -6.5653 -18.2213 6.8526 -2849.0625 -346.8054 -534.6229 54.5981 40.0356 67.4230 -56.7195 33.5699 -56.9340 -514.2940 -584.3844 -160.4348 -10.8053 11.4408 16.1695 0 -503.5340168 8.412E-9 8.994E-6 4.2999892,-0.7565916,-3.5433976,-1.0800149,2.7734823,-1.7163649 C01 [X(C9H18O2)] 0.165761 -1.5286309 -0.5108193 @ -0.000001198 0.000003897 -0.000013143 0.000002995 -0.000018802 -0.000008746 -0.000020561 -0.000016217 0.000010349 0.000031058 0.000012616 -0.000006403 -0.000011690 -0.000018448 0.000008666 0.000027567 0.000000159 0.000004417 -0.000015807 0.000037435 0.000013033 -0.000005848 0.000010340 -0.000003596 0.000013463 0.000002671 -0.000006935 0.000003740 -0.000001825 0.000007783 -0.000004051 -0.000006863 -0.000003652 0.000001007 0.000003363 0.000007055 -0.000010292 -0.000005200 0.000001820 -0.000001771 -0.000001023 -0.000007820 0.000001820 0.000000136 -0.000000414 0.000002188 0.000003498 0.000000463 -0.000003703 -0.000001250 -0.000004344 -0.000001743 0.000002305 -0.000001906 0.000004137 0.000000487 -0.000001144 -0.000001647 -0.000001162 0.000006732 0.000002224 0.000002162 0.000004781 -0.000000791 0.000003517 0.000002937 -0.000002225 -0.000003831 0.000000699 -0.000004051 -0.000001297 0.000001894 -0.000004694 -0.000004785 0.000002964 0.000003416 -0.000002425 -0.000005566 0.000001429 -0.000000328 -0.000000381 -0.000001375 0.000006196 -0.000008454 -0.000003595 -0.000005327 -0.000001093 140.0951 AuxInfo=1/0/N:11,9,10,8,4,5,3,6,7,1,2/E:(2,3)/CRV:9.3,11.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s4s5;s6;s3;s3;s8;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000251266 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,10,8,4,5,3,6,7,1,2/E:(2,3)/CRV:9.3,11.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s4s5;s6;s3;s3;s8;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19662.inp" -scrdir="/scratch/" chk=000251266-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251266 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000046 0.092333 0.032013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.379781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.6669706301 146 336 146 44 44 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,8,4,5,3,6,7,1,2/E:(2,3)/CRV:9.3,11.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s4s5;s6;s3;s3;s8;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.025795 0.000000 4.250027 3.513823 0.000000 3.286742 2.440521 1.561985 0.000000 2.503603 2.420958 3.288460 2.622391 0.000000 1.480920 3.279432 4.395164 3.426863 1.559119 0.000000 3.083189 1.263448 2.585609 1.522189 1.532944 2.555378 0.000000 2.497219 4.553025 5.600544 4.858207 2.571180 1.544792 3.916403 0.000000 5.496483 3.585079 1.546482 2.567970 3.938524 5.312598 3.093985 6.451802 0.000000 4.989807 4.819123 1.546718 2.541319 4.648091 5.507589 3.922995 6.732567 2.549758 0.000000 3.016873 5.659423 6.844002 5.944428 3.956021 2.573698 5.111714 1.542756 7.817730 7.829177 0.000000 3.963180 3.914134 1.110843 2.184469 2.955744 4.068960 2.814110 5.046761 2.169467 2.163033 6.346967 0.000000 2.531874 3.160950 2.190787 1.108754 2.796248 3.121296 2.134957 4.545026 3.518589 2.736464 5.439844 2.516412 0.000000 4.079334 2.546345 2.189720 1.105789 3.527553 4.238370 2.144251 5.738061 2.806997 2.792734 6.729631 3.095721 1.801382 0.000000 3.438587 2.550322 4.025702 3.483485 1.105125 2.176415 2.145129 2.706115 4.322930 5.494300 4.153384 3.679640 3.835714 4.274563 0.000000 2.706385 3.281888 2.930124 2.767145 1.107412 2.183862 2.197792 2.883173 3.707885 4.211391 4.313339 2.260090 2.858117 3.826692 1.798702 0.000000 2.042472 3.018827 4.908604 3.678142 2.188937 1.104615 2.682546 2.182545 5.721258 6.012721 2.783624 4.797922 3.436507 4.248191 2.593579 3.087479 0.000000 2.770697 5.105326 5.486221 5.031252 2.809128 2.175080 4.276509 1.111761 6.383344 6.548840 2.191167 4.746571 4.690256 6.027017 3.013596 2.675798 3.092217 0.000000 3.438935 4.502568 5.985922 5.281684 2.749989 2.167973 4.096801 1.107626 6.599311 7.269770 2.183047 5.452145 5.178857 6.116578 2.420515 3.197756 2.548610 1.775924 0.000000 6.284130 4.646959 2.197854 3.533777 4.742775 6.144991 4.106057 7.162689 1.105763 2.785269 8.568887 2.523335 4.364687 3.817720 5.078487 4.311595 6.662940 6.950434 7.305996 0.000000 5.452022 3.076991 2.210976 2.837311 3.477171 4.972661 2.773192 5.998990 1.105210 3.523431 7.430529 2.529613 3.849441 3.180039 3.600718 3.379912 5.345355 5.988928 5.975915 1.789881 0.000000 6.029803 3.662568 2.194003 2.819707 4.601157 5.886572 3.454728 7.152319 1.106459 2.823804 8.449002 3.095949 3.823689 2.605834 4.984338 4.563151 6.121514 7.207976 7.293564 1.789815 1.781865 0.000000 4.527550 5.218959 2.206786 2.787173 4.744093 5.316759 4.199480 6.500755 3.521094 1.106000 7.443175 2.516626 2.519194 3.150411 5.716627 4.270099 5.861048 6.282384 7.184006 3.802389 4.386298 3.844070 0.000000 5.563627 4.923168 2.195730 2.802323 5.249650 6.078236 4.245965 7.423793 2.819626 1.106653 8.469098 3.092465 3.099363 2.598233 6.069527 5.000870 6.414244 7.367169 7.934503 3.152550 3.843931 2.642482 1.787943 0.000000 5.839640 5.661159 2.199364 3.515165 5.348376 6.312539 4.766155 7.414348 2.791052 1.105882 8.575205 2.515768 3.757589 3.810032 6.111122 4.751252 6.914442 7.099038 7.917311 2.569276 3.806713 3.168101 1.790654 1.787101 0.000000 2.658570 5.983400 6.783295 5.874831 4.277063 2.802383 5.304158 2.194169 7.925309 7.578200 1.104144 6.308227 5.188289 6.644078 4.723757 4.519416 3.067962 2.586831 3.105029 8.665403 7.687687 8.534443 7.051527 8.210489 8.342487 0.000000 4.000584 6.590928 7.691455 6.909451 4.764070 3.532153 6.043775 2.197317 8.627972 8.691916 1.104924 7.091603 6.425375 7.744813 4.821607 5.001674 3.820422 2.507099 2.556415 9.310940 8.192891 9.327388 8.300894 9.397381 9.365947 1.792174 0.000000 3.449386 5.561034 7.258792 6.180267 4.285699 2.873952 5.238791 2.195112 8.155565 8.284288 1.105642 6.901426 5.733362 6.828841 4.390907 4.875182 2.639156 3.112120 2.515637 8.997163 7.721775 8.676046 7.945466 8.811391 9.111260 1.782068 1.787080 0.000000 0.992673 4.655755 4.234482 3.611998 2.770653 2.022135 3.566403 2.612934 5.553160 4.879939 3.208248 3.729076 2.834647 4.534812 3.702847 2.570457 2.868009 2.467490 3.623297 6.198858 5.564655 6.218128 4.336870 5.610188 5.595095 2.771478 4.014499 3.903140 0.000000 C9H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,8,4,5,3,6,7,1,2/E:(2,3)/CRV:9.3,11.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s2s4s5;s6;s3;s3;s8;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9160840 0.4763415 0.4290668 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= 5253 NPrTT= 25936 LenC2= 4919 LenP2D= 16637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.78D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.199873032674 -503.318533965497 -0.118660932823 -503.438846451012 -0.120312485515 -502.642590794568 0.796255656444 -503.444036405230 -0.801445610661 -503.533815311138 -0.089778905908 -503.533845236705 -0.000029925568 -503.534022842872 -0.000177606167 -503.534036324374 -0.000013481502 -503.534025313487 0.000011010886 -503.534025139898 0.000000173590 -503.534025489507 -0.000000349610 -503.534025553911 -0.000000064404 -503.534025564143 -0.000000010232 -503.534025564394 -0.000000000251 -503.534025564421 -0.000000000027 -503.534025564426 -0.000000000006 -503.534025564 17 5.009278933579e+02 -2.458869410103e+03 8.117405205503e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179180. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.16D+02 3.38D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 3.66D+01 1.19D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 1.79D-02 1.22D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 3.24D-06 1.47D-04. 36 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 2.62D-10 1.73D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 8.12D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.098 1.560 102.138 1.757 -2.211 88.071 156.595 0.434 183.615 4.440 -13.273 150.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT981.200S Fri Feb 9 13:04:05 2018 -18.76769 -18.74834 -9.98284 -9.96299 -9.91368 -9.90739 -9.90709 -9.89305 -9.88741 -9.88583 -9.88164 -0.94327 -0.93426 -0.73786 -0.72413 -0.68206 -0.63747 -0.61502 -0.58774 -0.54507 -0.51562 -0.47465 -0.44148 -0.42428 -0.41919 -0.40657 -0.40159 -0.38658 -0.37966 -0.36330 -0.34412 -0.33810 -0.33641 -0.33223 -0.32214 -0.31688 -0.30784 -0.30258 -0.29639 -0.28798 -0.28158 -0.27544 -0.22886 -0.19127 -0.06215 0.03276 0.07520 0.08318 0.09538 0.09968 0.10994 0.11552 0.12023 0.13072 0.13373 0.13765 0.14419 0.15467 0.16041 0.16584 0.17365 0.17681 0.18136 0.18480 0.19206 0.19602 0.20521 0.20795 0.21278 0.22914 0.23427 0.25220 0.26304 0.27218 0.27641 0.29158 0.30187 0.31161 0.31941 0.32591 0.33056 0.34762 0.35599 0.36125 0.37073 0.38238 0.39574 0.41345 0.42538 0.43478 0.44752 0.46752 0.47717 0.47950 0.50621 0.52657 0.53626 0.58173 0.61440 0.62821 0.68659 0.70385 0.74560 0.79878 0.82099 0.84300 0.84613 0.87132 0.88033 0.93470 0.95392 0.97274 0.98811 1.01680 1.03198 1.03742 1.05326 1.05989 1.06968 1.08462 1.09347 1.11028 1.13101 1.13632 1.14646 1.17679 1.20176 1.20300 1.24466 1.26474 1.31611 1.37472 1.43736 1.62252 1.73983 22.41535 22.50185 22.56088 22.59486 22.63503 22.63603 22.64759 22.65500 22.67251 41.48386 41.55621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H H H -0.435133 -0.201726 -0.050006 -0.487312 -0.519309 -0.063241 0.180279 -0.384887 -0.694122 -0.697389 -0.681117 0.191493 0.243948 0.228834 0.231958 0.209677 0.242460 0.191993 0.211776 0.208597 0.230005 0.214510 0.213805 0.213484 0.215517 0.228665 0.216069 0.217010 0.324162 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 -0.110971 -0.201726 0.141487 -0.014530 -0.077675 0.179219 0.180279 0.018882 -0.041010 -0.054584 -0.019373 0.00000 2.65215019e-01 -1.05527596e+00 1.20046707e+00 1.22097845e+02 1.56023416e+00 1.02138102e+02 1.75697854e+00 -2.21057812e+00 8.80706170e+01 -19.8042 -13.6441 -0.0011 -0.0007 -0.0007 3.4544 17.1847 38.3434 54.8489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7398 37.9102 54.6340 85.8551 109.2860 122.5115 162.8422 210.9995 213.6026 232.4786 253.2446 285.8651 321.6607 332.8418 371.6559 402.4324 423.2891 442.1901 467.2944 532.3632 671.1200 765.0962 785.2738 824.4262 835.3769 897.1471 910.8021 919.8981 937.1628 957.0502 963.5369 1005.4863 1040.0770 1062.9520 1085.5136 1103.8849 1121.8921 1145.2097 1171.3848 1207.8580 1225.6023 1252.3924 1259.9656 1273.4203 1304.9026 1314.4240 1323.5143 1328.9985 1342.1548 1369.7477 1381.5927 1393.3131 1399.8776 1439.7525 1444.1003 1462.2893 1466.2775 1471.1195 1473.3130 1481.7795 1486.9595 1488.2817 1615.0242 2954.9080 2959.3570 2970.9223 2974.8871 2978.6996 2985.1795 2988.8473 3021.7797 3047.2655 3058.8232 3066.1421 3069.6752 3070.2260 3074.3647 3075.2083 3079.2944 3091.2803 3531.8605 3.4778 3.2960 3.2668 3.3197 2.3763 3.7248 2.9435 1.0572 1.3571 1.3988 1.7173 2.3227 1.1782 3.0331 2.2520 2.6374 1.9380 2.3196 2.8813 2.8729 3.5486 1.7538 2.2658 2.3164 2.7005 1.6843 1.7450 1.2085 1.9722 1.5703 1.7985 3.0819 1.7932 1.3631 2.0163 2.1253 2.0670 1.5365 1.7956 1.6655 1.3801 1.3584 1.5662 1.4477 1.2528 1.3986 1.3444 1.5102 1.4764 1.2081 1.2079 1.2065 1.2088 1.1079 1.0963 1.0787 1.0439 1.0549 1.0406 1.0494 1.0516 1.0568 8.6995 1.0644 1.0824 1.0354 1.0378 1.0575 1.0364 1.0603 1.0934 1.0891 1.1013 1.0998 1.1004 1.1003 1.0990 1.0994 1.0997 1.0997 1.0657 0.0002 0.0028 0.0057 0.0144 0.0167 0.0329 0.0460 0.0277 0.0365 0.0445 0.0649 0.1118 0.0718 0.1980 0.1833 0.2517 0.2046 0.2672 0.3707 0.4797 0.9417 0.6049 0.8232 0.9276 1.1104 0.7987 0.8529 0.6025 1.0205 0.8474 0.9838 1.8358 1.1429 0.9074 1.3999 1.5258 1.5328 1.1873 1.4517 1.4316 1.2214 1.2554 1.4649 1.3832 1.2569 1.4237 1.3875 1.5716 1.5670 1.3355 1.3584 1.3800 1.3957 1.3531 1.3470 1.3590 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