Gaussian 09 GINC-KIMIK2032 CBGUSER 000226297 EM64L-G09RevD.01 12-Jan-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 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.3,10.3,11.1,12.1/rA:25OO1O1CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s9;s4;s5;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19879.inp" -scrdir="/scratch/" chk=000226297.chk nprocshared=4 mem=7500MB #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 000226297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 12 13 13 13 10 11 10 11 5 6 10 14 7 11 15 8 16 17 9 18 19 9 12 13 20 21 22 23 24 25 1.3669 1.3675 1.2205 1.2197 1.5133 1.5318 1.5034 1.0953 1.5212 1.5039 1.0995 1.5096 1.099 1.0985 1.5099 1.0984 1.0973 1.3489 1.5078 1.5077 1.0919 1.0959 1.0947 1.096 1.0946 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 16 5 5 5 9 9 18 6 6 9 7 7 8 1 1 2 1 1 3 8 8 8 20 20 21 9 9 9 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 12 12 8 13 13 2 4 4 3 5 5 20 21 22 21 22 22 23 24 25 24 25 25 110.4677 115.2469 100.9427 110.0475 108.5162 111.3694 110.1816 115.2298 101.8743 109.9992 115.534 108.6235 104.9797 116.7417 110.3926 107.4506 107.5241 108.6678 105.4913 116.7218 107.9239 109.3573 106.9728 108.9654 106.3996 122.4383 113.0096 124.5451 122.3736 113.026 124.5857 125.0201 108.6901 126.1377 124.8776 107.8664 127.1166 113.7223 110.1387 110.0733 106.0695 108.4195 108.2094 110.0964 110.07 113.7218 108.2079 106.0816 108.4564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 10 10 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 6 6 14 14 4 4 4 11 11 11 15 15 15 4 4 7 7 15 15 4 4 16 16 17 17 5 5 18 18 19 19 6 6 12 12 6 6 6 9 9 9 7 7 7 8 8 8 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 2 4 3 5 7 11 15 7 11 15 7 11 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 9 18 19 9 18 19 9 18 19 1 3 1 3 1 3 9 12 9 12 9 12 8 13 8 13 8 13 7 13 7 13 20 21 22 20 21 22 23 24 25 23 24 25 174.3916 -9.8678 172.8287 -11.2077 -39.7071 86.1664 -162.8804 -156.373 -30.4995 80.4537 87.2291 -146.8975 -35.9442 28.4005 -94.7625 150.6831 140.6887 17.5256 -97.0288 -97.8628 138.9742 24.4198 26.0226 -158.2968 -95.5035 80.1771 142.3214 -41.998 31.0025 -89.417 155.2328 -87.4988 152.0818 36.7315 154.9031 34.4837 -80.8666 26.9587 -157.1942 152.6319 -31.521 -87.7522 88.0949 -7.9206 173.0054 116.7092 -62.3647 -129.5671 51.3589 -10.5527 170.7864 110.3709 -68.2901 -134.9823 46.3567 -1.1922 177.3108 177.773 -3.724 164.1327 45.239 -73.9946 -14.9185 -133.8122 106.9542 44.5092 -74.6941 163.3881 -134.1171 106.6796 -15.2382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5001 LenP2D= 17628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.23D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00152 0.00371 0.00692 0.01096 0.01275 0.01342 0.01535 0.02047 0.03015 0.03100 0.03580 0.04112 0.04621 0.05144 0.05437 0.05717 0.05836 0.05864 0.06805 0.06839 0.07184 0.07268 0.07329 0.08393 0.09257 0.10092 0.10847 0.12287 0.15966 0.16005 0.16010 0.16069 0.16099 0.16187 0.16526 0.19533 0.20989 0.23493 0.24145 0.24771 0.24989 0.27222 0.27900 0.28735 0.29910 0.30528 0.30688 0.31150 0.31618 0.32074 0.33387 0.33723 0.33826 0.33889 0.33985 0.34047 0.34092 0.34138 0.34209 0.34273 0.34493 0.34604 0.35489 0.37818 0.47397 0.62009 0.95079 0.96954 RFO step: Lambda=-1.23157331D-08. 1 2 0.00086433 0.00000053 0.00000044 0.00000010 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 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.75081 2.73620 2.32750 2.32873 2.92499 2.93974 2.88449 2.08158 2.92889 2.89921 2.09713 2.88640 2.09930 2.08888 2.88901 2.09208 2.09774 2.58181 2.86622 2.86886 2.08063 2.09444 2.09450 2.09476 2.09392 2.08019 1.90271 1.94525 1.81055 1.96846 1.90975 1.90104 1.92702 2.03723 1.79758 1.88501 2.00204 1.90111 1.82597 1.95164 1.91587 1.89871 1.91672 1.92498 1.85328 2.02764 1.90675 1.89401 1.88816 1.90608 1.83118 2.09964 1.98848 2.19464 2.13243 1.96591 2.18451 2.11320 1.88736 2.28135 2.11890 1.88959 2.27442 1.98223 1.92822 1.93212 1.87845 1.88082 1.85669 1.93328 1.92946 1.98093 1.85793 1.87924 1.87776 3.05180 -0.13854 2.98256 -0.18219 -0.63762 1.57228 -2.78534 -2.69075 -0.48085 1.44471 1.50717 -2.56612 -0.64056 0.92258 -1.20922 3.05296 2.91484 0.78304 -1.23797 -1.26032 2.89107 0.87006 0.39438 -2.80229 -1.68328 1.40323 2.50775 -0.68892 0.04056 -2.10062 2.19528 -2.06400 2.07800 0.09072 2.17995 0.03877 -1.94852 0.41824 -2.74928 2.65042 -0.51710 -1.55102 1.56464 -0.62793 2.54346 1.50338 -1.60841 -2.74317 0.42822 0.31028 -2.85782 2.46118 -0.70693 -1.83815 1.27693 -0.00268 -3.11434 3.10535 -0.00631 3.06381 0.95126 -1.10087 -0.04608 -2.15863 2.07243 1.12930 -0.92585 -3.03750 -2.03974 2.18830 0.07664 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 0.00003 0.00000 0.00008 0.00006 0.00005 -0.00002 -0.00010 0.00009 0.00005 0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00004 0.00008 -0.00003 0.00004 -0.00001 0.00010 -0.00012 -0.00012 -0.00004 0.00018 -0.00003 0.00014 -0.00005 0.00002 -0.00006 -0.00009 0.00003 0.00004 -0.00003 -0.00005 -0.00001 -0.00001 0.00006 0.00017 -0.00013 -0.00004 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 -0.00019 -0.00010 -0.00012 -0.00017 -0.00038 -0.00046 -0.00060 -0.00030 -0.00038 -0.00051 -0.00030 -0.00039 -0.00052 -0.00049 -0.00047 -0.00049 -0.00059 -0.00057 -0.00059 -0.00059 -0.00058 -0.00059 0.00032 0.00043 0.00041 0.00052 0.00039 0.00050 0.00102 0.00102 0.00100 0.00114 0.00114 0.00112 0.00108 0.00109 0.00106 0.00034 0.00029 0.00035 0.00030 0.00053 0.00048 0.00062 0.00043 0.00062 0.00042 0.00056 0.00036 -0.00085 -0.00075 -0.00087 -0.00077 -0.00082 -0.00071 0.00000 -0.00012 0.00022 0.00011 -0.00121 -0.00122 -0.00118 -0.00142 -0.00144 -0.00140 -0.00114 -0.00105 -0.00107 -0.00103 -0.00094 -0.00096 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00007 0.00001 -0.00006 0.00003 -0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00004 -0.00004 0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00008 0.00002 0.00006 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00021 -0.00012 -0.00015 -0.00022 -0.00021 -0.00015 -0.00023 -0.00022 -0.00012 -0.00020 -0.00019 0.00010 0.00007 0.00005 0.00005 0.00002 0.00000 0.00008 0.00005 0.00004 0.00017 0.00018 0.00022 0.00023 0.00016 0.00017 0.00007 0.00004 0.00007 0.00015 0.00012 0.00015 0.00013 0.00010 0.00014 0.00022 0.00031 0.00018 0.00027 0.00020 0.00030 0.00000 0.00011 0.00000 0.00010 0.00002 0.00013 0.00005 -0.00020 0.00007 -0.00017 0.00012 -0.00013 -0.00008 0.00020 -0.00019 0.00008 -0.00032 -0.00032 -0.00035 -0.00021 -0.00021 -0.00024 0.00004 0.00003 0.00001 -0.00022 -0.00022 -0.00024 -0.00002 0.00010 0.00001 -0.00002 0.00009 0.00009 -0.00002 -0.00001 -0.00017 0.00013 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00006 -0.00009 -0.00008 0.00010 0.00001 0.00007 -0.00002 0.00011 -0.00016 -0.00010 -0.00008 0.00021 -0.00002 0.00010 -0.00006 0.00004 -0.00001 -0.00011 0.00004 0.00003 -0.00002 -0.00013 0.00001 0.00005 0.00006 0.00019 -0.00012 -0.00006 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00024 -0.00013 -0.00033 -0.00029 -0.00053 -0.00068 -0.00081 -0.00045 -0.00061 -0.00074 -0.00043 -0.00059 -0.00071 -0.00040 -0.00041 -0.00044 -0.00054 -0.00055 -0.00059 -0.00051 -0.00052 -0.00056 0.00049 0.00061 0.00063 0.00075 0.00055 0.00067 0.00109 0.00106 0.00107 0.00129 0.00126 0.00127 0.00121 0.00119 0.00120 0.00056 0.00060 0.00053 0.00057 0.00073 0.00078 0.00063 0.00053 0.00061 0.00052 0.00058 0.00049 -0.00081 -0.00095 -0.00080 -0.00094 -0.00070 -0.00084 -0.00007 0.00008 0.00003 0.00019 -0.00153 -0.00155 -0.00153 -0.00163 -0.00165 -0.00164 -0.00110 -0.00102 -0.00106 -0.00124 -0.00117 -0.00121 2.75079 2.73630 2.32751 2.32871 2.92509 2.93983 2.88447 2.08157 2.92872 2.89934 2.09714 2.88641 2.09929 2.08887 2.88900 2.09207 2.09774 2.58178 2.86624 2.86884 2.08062 2.09442 2.09452 2.09475 2.09395 2.08017 1.90264 1.94517 1.81047 1.96856 1.90976 1.90111 1.92700 2.03734 1.79742 1.88492 2.00197 1.90132 1.82595 1.95174 1.91581 1.89876 1.91671 1.92487 1.85331 2.02767 1.90673 1.89388 1.88818 1.90613 1.83124 2.09982 1.98836 2.19458 2.13245 1.96594 2.18445 2.11322 1.88736 2.28133 2.11891 1.88953 2.27446 1.98224 1.92825 1.93212 1.87844 1.88081 1.85667 1.93324 1.92947 1.98096 1.85788 1.87927 1.87777 3.05156 -0.13867 2.98223 -0.18248 -0.63815 1.57160 -2.78615 -2.69120 -0.48146 1.44397 1.50674 -2.56671 -0.64127 0.92218 -1.20962 3.05252 2.91430 0.78249 -1.23855 -1.26083 2.89054 0.86950 0.39487 -2.80168 -1.68265 1.40398 2.50830 -0.68825 0.04165 -2.09956 2.19635 -2.06271 2.07927 0.09199 2.18116 0.03995 -1.94732 0.41880 -2.74868 2.65095 -0.51653 -1.55029 1.56542 -0.62730 2.54400 1.50399 -1.60789 -2.74259 0.42871 0.30947 -2.85877 2.46038 -0.70787 -1.83885 1.27609 -0.00275 -3.11425 3.10538 -0.00612 3.06228 0.94971 -1.10240 -0.04771 -2.16028 2.07079 1.12820 -0.92687 -3.03856 -2.04098 2.18713 0.07544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.004236 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.390577e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 12 13 13 13 10 11 10 11 5 6 10 14 7 11 15 8 16 17 9 18 19 9 12 13 20 21 22 23 24 25 1.4557 1.4479 1.2317 1.2323 1.5478 1.5556 1.5264 1.1015 1.5499 1.5342 1.1098 1.5274 1.1109 1.1054 1.5288 1.1071 1.1101 1.3662 1.5167 1.5181 1.101 1.1083 1.1084 1.1085 1.1081 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 16 5 5 5 9 9 18 6 6 9 7 7 8 1 1 2 1 1 3 8 8 8 20 20 21 9 9 9 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 12 12 8 13 13 2 4 4 3 5 5 20 21 22 21 22 22 23 24 25 24 25 25 109.0171 111.4549 103.7371 112.7847 109.4207 108.9217 110.4099 116.7248 102.9936 108.0034 114.7086 108.9255 104.6204 111.8206 109.7715 108.7882 109.8198 110.2933 106.1849 116.1755 109.2489 108.5188 108.1838 109.2104 104.9187 120.3002 113.9315 125.7435 122.1795 112.6383 125.1629 121.0775 108.1376 130.7119 121.4038 108.2654 130.3145 113.5733 110.4792 110.7024 107.6271 107.7631 106.3803 110.7685 110.5498 113.4988 106.4516 107.6724 107.5876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 11 11 10 10 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 6 6 14 14 4 4 4 11 11 11 15 15 15 4 4 7 7 15 15 4 4 16 16 17 17 5 5 18 18 19 19 6 6 12 12 6 6 6 9 9 9 7 7 7 8 8 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 2 4 3 5 7 11 15 7 11 15 7 11 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 9 18 19 9 18 19 9 18 19 1 3 1 3 1 3 9 12 9 12 9 12 8 13 8 13 8 13 7 13 7 13 20 21 22 20 21 22 23 24 25 23 24 174.8551 -7.9375 170.8883 -10.4388 -36.5329 90.0849 -159.5884 -154.1688 -27.5509 82.7757 86.3543 -147.0279 -36.7012 52.86 -69.283 174.9217 167.0081 44.8652 -70.9302 -72.2112 165.6459 49.8505 22.5964 -160.5593 -96.4451 80.3992 143.6834 -39.4723 2.3238 -120.3569 125.7802 -118.2584 119.0609 5.198 124.9018 2.2211 -111.6418 23.9634 -157.5222 151.858 -29.6275 -88.8669 89.6475 -35.9778 145.7297 86.1375 -92.155 -157.1721 24.5354 17.7779 -163.7412 141.0151 -40.504 -105.3184 73.1625 -0.1534 -178.4383 177.9236 -0.3613 175.5433 54.5031 -63.0751 -2.6402 -123.6805 118.7413 64.7043 -53.047 -174.0359 -116.8684 125.3802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,8,9,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.3,10.3,11.1,12.1/rA:25OO1O1CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s9;s4;s5;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296207 0.000000 2.294596 4.533338 0.000000 2.333553 2.431866 3.507650 0.000000 2.322403 3.493265 2.441917 1.513337 0.000000 3.168852 3.151982 4.118516 1.531842 2.571817 0.000000 3.661051 4.864196 2.989727 2.562590 1.521223 2.967259 0.000000 4.117756 4.604985 4.272032 2.589713 2.933386 1.509623 2.506098 0.000000 4.304970 5.240383 3.830052 2.936527 2.580609 2.506630 1.509896 1.348937 0.000000 1.366851 1.220495 3.413205 1.503395 2.326834 2.463625 3.712523 3.748620 4.192779 0.000000 1.367494 3.415920 1.219682 2.342734 1.503871 3.153434 2.558901 3.621166 3.407916 2.246227 0.000000 5.329258 5.590684 5.519350 3.916732 4.428831 2.516312 3.925320 1.507783 2.529765 4.920694 4.966073 0.000000 5.680491 6.746217 4.770943 4.432762 3.904194 3.925681 2.516737 2.530191 1.507735 5.684838 4.640600 3.060843 0.000000 3.196791 2.699576 4.419174 1.095321 2.150897 2.183808 3.041886 3.169788 3.472632 2.143860 3.254841 4.416757 4.884946 0.000000 2.754523 3.756654 2.894208 2.153453 1.099540 3.491285 2.142760 3.925942 3.458147 2.733148 2.079768 5.429906 4.649252 2.352550 0.000000 2.940454 3.015081 4.042150 2.174294 3.118292 1.098995 3.657202 2.117987 3.168830 2.452640 3.182268 2.753099 4.508727 3.006841 4.088528 0.000000 3.985481 3.323408 5.178400 2.135975 3.428798 1.098470 3.806982 2.132408 3.251085 2.994237 4.148483 2.685282 4.553948 2.302450 4.191106 1.749086 0.000000 4.446896 5.373601 3.900746 3.034619 2.132876 3.579233 1.098431 3.122795 2.110601 4.310155 3.424558 4.470169 2.794372 3.133223 2.295342 4.446315 4.201454 0.000000 3.970330 5.565746 2.613545 3.452652 2.150560 3.854527 1.097349 3.278473 2.135633 4.359312 2.660526 4.578626 2.654813 4.032456 2.610587 4.358351 4.787525 1.758225 0.000000 6.035331 6.559635 5.845369 4.761689 5.007754 3.469798 4.226047 2.188698 2.728036 5.795662 5.491589 1.091924 2.695155 5.297258 6.007844 3.667620 3.750848 4.755994 4.683490 0.000000 5.227391 5.414188 5.611619 4.165447 4.816034 2.665040 4.570606 2.147573 3.301270 4.868887 5.074504 1.095855 3.948201 4.788721 5.867553 2.457027 2.825663 5.260240 5.165511 1.748038 0.000000 5.970384 5.864694 6.380008 4.252206 4.962690 2.884226 4.491913 2.145876 3.157873 5.339078 5.699383 1.094695 3.636559 4.503276 5.866704 3.298825 2.630060 4.826508 5.280246 1.773706 1.774543 0.000000 6.198158 7.229701 5.220935 4.822614 4.156384 4.569790 2.660003 3.302545 2.147106 6.159397 5.086211 3.950540 1.096000 5.090297 4.678381 5.300133 5.123595 2.512037 2.754797 3.641774 4.916485 4.336378 0.000000 5.784444 7.155740 4.504700 4.958052 4.231197 4.493325 2.890387 3.156508 2.145745 6.034848 4.652310 3.633218 1.094632 5.566836 4.993557 4.879824 5.267417 3.368624 2.618825 3.117996 4.329300 4.396999 1.774592 0.000000 6.412758 7.261251 5.692398 5.016905 4.752409 4.225953 3.468689 2.729307 2.188617 6.293322 5.497573 2.696968 1.091881 5.414292 5.550203 4.771670 4.666508 3.687958 3.726138 2.076100 3.641941 3.122207 1.748259 1.774033 0.000000 1.2760253 0.6556732 0.5033725 -9.94276 -9.94139 -9.92204 -9.91434 -9.91382 -9.91300 -9.89463 -9.89347 -1.09406 -1.00744 -0.97941 -0.81015 -0.74795 -0.72342 -0.67020 -0.64357 -0.64160 -0.58332 -0.57680 -0.52923 -0.48935 -0.45707 -0.45085 -0.43559 -0.42060 -0.41465 -0.41095 -0.39775 -0.38780 -0.37509 -0.37269 -0.36949 -0.35416 -0.34361 -0.33995 -0.33898 -0.33461 -0.31322 -0.30167 -0.29416 -0.25511 -0.24055 -0.20898 -0.08617 -0.05233 -0.01194 0.04879 0.07107 0.08513 0.09744 0.10124 0.11050 0.11246 0.11741 0.13176 0.13305 0.14438 0.15399 0.16193 0.16589 0.17284 0.18640 0.19675 0.19985 0.20508 0.20982 0.22216 0.22521 0.24618 0.25573 0.25965 0.26264 0.27952 0.28666 0.29449 0.30082 0.31292 0.32048 0.33654 0.34649 0.35451 0.36417 0.37789 0.38940 0.39456 0.41561 0.42090 0.43981 0.46343 0.46963 0.48532 0.49408 0.49645 0.50398 0.50998 0.53087 0.53694 0.55105 0.58262 0.61822 0.64430 0.68292 0.71087 0.72085 0.73718 0.75928 0.78789 0.82676 0.84352 0.85962 0.86686 0.88794 0.89546 0.90945 0.93391 0.96270 0.97532 1.00881 1.02584 1.05942 1.06460 1.07643 1.10525 1.12505 1.15314 1.15836 1.18725 1.19502 1.23522 1.26053 1.33412 1.38403 1.54114 1.64915 1.68395 1.73702 22.34832 22.42841 22.44570 22.55871 22.60089 22.63255 22.63446 22.67242 22.68426 22.78040 41.48185 41.51591 41.53535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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1.108054 5.358566 4.856971 4.808715 5.450682 2.803550 2.668576 3.508467 4.535598 4.804381 1.775459 0.000000 6.795562 7.381347 6.288948 4.995783 4.794411 4.265634 3.510419 2.747182 2.202079 6.430806 5.870675 2.727663 1.100789 5.132394 5.427943 4.722031 4.841834 3.692991 3.850542 1.995572 3.485310 3.460130 1.783636 1.782312 0.000000 1.2495849 0.6113955 0.4533592 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= 152 152 152 153 153 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4968 LenP2D= 17438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.28D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.784627884537 -612.880384808419 -0.095756923882 -612.973822425281 -0.093437616862 -612.417395578400 0.556426846880 -613.109103489086 -0.691707910685 -613.143623269127 -0.034519780042 -613.145305206597 -0.001681937470 -613.145355970314 -0.000050763716 -613.145363749776 -0.000007779462 -613.145422371827 -0.000058622051 -613.145421328066 0.000001043761 -613.145422797625 -0.000001469559 -613.145422800002 -0.000000002377 -613.145422822879 -0.000000022877 -613.145422826149 -0.000000003270 -613.145422826301 -0.000000000152 -613.145422826327 -0.000000000025 -613.145422826322 0.000000000005 -613.145422826 18 6.111778853820e+02 -3.070879784125e+03 1.026716468150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 983040000 MDV= 911720325 LenX= 911720325 LenY= 911696168 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70515083e+00 -2.61714340e-01 1.09104927e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.045496623 0.007707816 -0.039775161 -0.025374934 -0.014750267 -0.004339090 -0.002761332 0.019400648 -0.019902434 -0.002393387 -0.000416878 0.020086941 0.018898568 0.004244985 0.001500276 0.005107153 -0.004680058 -0.002947733 0.001698919 0.002087580 0.004885226 -0.000202312 -0.004089582 -0.002736980 0.001889432 0.005418260 0.001600955 0.013701820 -0.036980689 0.024473197 0.029563764 0.027348857 0.015074611 -0.000560796 0.002826723 -0.000108457 -0.000849917 -0.003285784 0.000405251 0.000019854 -0.006091622 0.001464277 -0.003411957 0.001051566 0.005615452 -0.003282528 -0.002357440 -0.006617957 -0.000281303 -0.006379339 -0.000031995 0.002172782 0.003800419 0.007206704 -0.000049563 0.006872456 -0.001745499 0.005476916 0.003365878 0.000112813 -0.003757826 -0.005347435 -0.004617595 0.002985689 -0.008381077 0.002507260 0.000980165 0.005775040 0.005415339 0.002334960 0.007336557 -0.004427900 0.003592458 -0.004476615 -0.003097502 0.045496623 0.012116839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.161904667380 -613.161910788487 -0.000006121107 -613.161910662386 0.000000126101 -613.161910806318 -0.000000143931 -613.161910810664 -0.000000004346 -613.161910811592 -0.000000000928 -613.161910811671 -0.000000000079 -613.161910811671 0.000000000000 -613.161910812 8 6.102477862919e+02 -3.030850757728e+03 1.007352853219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 983040000 MDV= 911720325 LenX= 911720325 LenY= 911696168 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833815 -18.794066 -18.793884 -10.054546 -10.054377 -9.955432 -9.954085 -9.928040 -9.923436 -9.921909 -9.921106 -9.902469 -9.901890 -1.044016 -1.001750 -0.960246 -0.801763 -0.741971 -0.719276 -0.664308 -0.640112 -0.613467 -0.581190 -0.561816 -0.522046 -0.479271 -0.450526 -0.441835 -0.440751 -0.417270 -0.415063 -0.399523 -0.397175 -0.385910 -0.376951 -0.370995 -0.365501 -0.359845 -0.349678 -0.344079 -0.331870 -0.329685 -0.316106 -0.295801 -0.292860 -0.263800 -0.244125 -0.212383 -0.090104 -0.064553 -0.021830 0.037980 0.065208 0.074029 0.081424 0.090401 0.094811 0.102643 0.116148 0.119332 0.126901 0.138482 0.144901 0.149712 0.156641 0.160976 0.167081 0.171857 0.179790 0.198388 0.207979 0.221351 0.231866 0.236578 0.240301 0.247612 0.259495 0.267100 0.289122 0.291888 0.300006 0.304512 0.315093 0.319313 0.338684 0.343472 0.357845 0.364791 0.382517 0.391278 0.407874 0.412354 0.435020 0.455450 0.456741 0.469170 0.479530 0.486471 0.490264 0.505629 0.510281 0.535062 0.542987 0.551995 0.615722 0.635424 0.669219 0.690746 0.733510 0.760691 0.775201 0.785125 0.800670 0.805931 0.853377 0.860909 0.872192 0.897386 0.901800 0.934356 0.951165 0.979998 1.001356 1.032490 1.041632 1.051532 1.078049 1.095855 1.113508 1.132111 1.151332 1.179875 1.211320 1.238592 1.275715 1.317807 1.368328 1.502123 1.629343 1.668073 1.707941 22.327042 22.410209 22.454433 22.552219 22.595975 22.613824 22.624359 22.648887 22.674967 22.759426 41.476880 41.505487 41.523464 29.114671 29.116521 29.116342 15.956270 15.955845 15.956352 15.956131 15.956440 15.956578 15.956424 15.956719 15.955975 15.955940 2.463570 2.703835 2.830972 1.444789 1.533758 1.450855 1.535320 1.404221 1.937194 1.453904 1.656793 1.450778 1.220171 1.381537 1.406419 1.421505 2.086151 1.336247 1.254302 2.116193 1.452336 1.516370 1.135597 1.647216 1.254453 1.366819 1.180584 1.490832 1.567340 1.524202 1.600560 2.405004 2.267485 2.513857 1.202513 2.220301 2.345858 1.457207 2.160481 1.201810 1.526934 1.607161 1.186645 1.284685 1.495266 1.396218 1.178962 1.148336 1.445393 1.502927 1.106884 1.266961 1.489399 1.265150 1.314421 1.271189 1.493736 1.784003 1.494237 1.568714 1.339422 1.360645 1.573911 1.657407 1.623901 1.957370 1.995343 1.358524 1.359778 1.516845 1.836366 1.826151 2.080848 2.233827 1.616925 1.706041 2.120854 1.910021 1.753291 1.952724 2.111582 1.875505 1.902967 2.518260 2.277664 2.173337 2.757076 3.165601 1.743560 2.220039 2.274203 2.631845 2.346138 2.207148 2.576962 2.540980 2.526112 2.440789 2.351218 2.499646 2.445608 2.736099 2.828581 2.725028 2.946412 2.955880 2.714033 3.028410 2.953189 3.032671 2.982374 2.655339 2.610580 2.743644 3.073513 2.666413 3.017478 2.756779 2.789016 2.744724 2.746615 2.752695 2.671732 2.877915 3.006994 5.050412 5.154897 5.365160 57.410575 57.404150 57.407179 57.409267 57.403180 57.384339 57.392078 57.396095 57.384766 57.397877 105.849331 105.844179 105.839589 6.102477862919D+02 PT2324.900S 2018-01-12T03:39:04.000+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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.125482 -0.155478 -0.151882 -0.269637 -0.314377 -0.534997 -0.523221 0.207673 0.238482 0.149281 0.167681 -0.816012 -0.817741 0.295341 0.300864 0.239846 0.243622 0.220475 0.249190 0.235426 0.230132 0.233327 0.226158 0.240439 0.230889 0.00000 -9.95543 -9.95409 -9.92804 -9.92344 -9.92191 -9.92111 -9.90247 -9.90189 -1.04402 -1.00175 -0.96025 -0.80176 -0.74197 -0.71928 -0.66431 -0.64011 -0.61347 -0.58119 -0.56182 -0.52205 -0.47927 -0.45053 -0.44184 -0.44075 -0.41727 -0.41506 -0.39952 -0.39718 -0.38591 -0.37695 -0.37100 -0.36550 -0.35984 -0.34968 -0.34408 -0.33187 -0.32969 -0.31611 -0.29580 -0.29286 -0.26380 -0.24412 -0.21238 -0.09010 -0.06455 -0.02183 0.03798 0.06521 0.07403 0.08142 0.09040 0.09481 0.10264 0.11615 0.11933 0.12690 0.13848 0.14490 0.14971 0.15664 0.16098 0.16708 0.17186 0.17979 0.19839 0.20798 0.22135 0.23187 0.23658 0.24030 0.24761 0.25950 0.26710 0.28912 0.29189 0.30001 0.30451 0.31509 0.31931 0.33868 0.34347 0.35784 0.36479 0.38252 0.39128 0.40787 0.41235 0.43502 0.45545 0.45674 0.46917 0.47953 0.48647 0.49026 0.50563 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85908 0.96715 0.88818 1.17437 1.01370 1.19413 0.35020 0.18528 0.43040 1.13256 0.85907 0.98521 0.84369 1.20604 1.11496 1.04733 0.32850 0.27518 0.36073 1.13256 0.85909 0.98493 0.84241 1.23888 1.07012 1.06008 0.41181 0.23344 0.32114 1.17429 0.81407 0.72636 0.60760 0.84488 0.87683 0.91937 0.06585 0.06314 0.21350 1.17429 0.81406 0.72410 0.60791 0.87539 0.86289 0.90271 0.10306 0.01252 0.15015 1.17427 0.81412 0.72203 0.68763 0.86743 0.92441 0.87973 0.09676 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0.172978 0.162573 -0.824916 -0.811138 0.294239 0.291380 0.238847 0.241360 0.214958 0.261321 0.226859 0.233454 0.229265 0.227344 0.232284 0.226414 0.00000 2.14543822e+00 -2.59685330e-01 7.88150744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4532 -0.6601 2.0033 5.8469 -88.7566 -83.3686 -73.9566 -1.4808 -3.1271 6.1229 -6.7294 -1.3413 8.0707 -1.4808 -3.1271 6.1229 45.2478 -6.7942 -8.9611 25.2926 15.0921 -0.9008 -8.5434 1.6104 0.8175 -7.6044 -2149.9404 -1016.3696 -229.5009 -14.0237 19.4661 36.4556 -0.0046 28.9627 -16.3149 -556.3964 -383.4570 -197.5414 20.1813 2.6597 15.7617 0 -613.1619108 8.814E-9 1.499E-5 -5.003116,-0.99722,6.000336,-1.1009561,-2.3249266,4.5522404 C01 [X(C10H12O3)] 2.1454382 -0.2596853 0.7881507 @ -0.000020925 -0.000012276 -0.000003057 0.000016377 -0.000004991 0.000008267 -0.000000310 -0.000029216 0.000004170 -0.000032896 -0.000012421 0.000009821 0.000057266 0.000013684 0.000035176 0.000013380 -0.000020844 -0.000029491 -0.000020862 0.000004172 -0.000013118 -0.000008980 0.000030942 0.000003463 0.000018574 -0.000004850 0.000014445 0.000015418 -0.000014270 -0.000003140 -0.000017321 0.000023334 -0.000027362 0.000007415 0.000009363 -0.000005142 -0.000003120 -0.000011052 -0.000003352 -0.000000584 -0.000010281 -0.000003686 -0.000016339 -0.000017042 -0.000002146 -0.000001688 -0.000000367 0.000010178 0.000018729 0.000003433 0.000003292 -0.000013988 -0.000002745 -0.000003398 -0.000016941 -0.000006255 0.000000735 0.000005769 0.000011189 -0.000000531 0.000009614 0.000002964 0.000006423 0.000011131 0.000007867 0.000003477 -0.000009094 0.000013545 -0.000003761 -0.000007150 0.000011786 -0.000001268 -0.000003475 0.000014330 0.000000005 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,8,9,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.3,10.3,11.1,12.1/rA:25OO1O1CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s9;s4;s5;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000226297 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.3,10.3,11.1,12.1/rA:25OO1O1CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s9;s4;s5;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20716.inp" -scrdir="/scratch/" chk=000226297-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 000226297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000050 0.102495 0.033871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.479525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.0882217659 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,8,9,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.3,10.3,11.1,12.1/rA:25OO1O1CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s9;s4;s5;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342417 0.000000 2.339787 4.624899 0.000000 2.415008 2.509864 3.599496 0.000000 2.417179 3.613209 2.513710 1.547840 0.000000 3.279603 3.266913 4.203075 1.555644 2.564624 0.000000 3.772941 5.007211 3.072754 2.637364 1.549901 2.951168 0.000000 4.461928 4.720872 4.735313 2.553319 2.975385 1.527415 2.535467 0.000000 4.624883 5.368596 4.301293 2.920911 2.613402 2.511039 1.528796 1.366236 0.000000 1.455665 1.231662 3.526299 1.526408 2.418228 2.515757 3.822046 3.870757 4.324085 0.000000 1.447937 3.526105 1.232312 2.411934 1.534197 3.224576 2.596894 3.956054 3.721181 2.364123 0.000000 5.774235 5.674146 6.165046 3.836675 4.478499 2.552059 3.971980 1.516741 2.566733 5.040649 5.411448 0.000000 6.067668 6.871180 5.396774 4.398882 3.932225 3.952062 2.535482 2.561316 1.518137 5.828128 5.023033 3.126578 0.000000 3.296650 2.795472 4.538163 1.101524 2.220302 2.178239 3.147299 2.889105 3.263581 2.171631 3.345592 3.978585 4.594096 0.000000 2.851255 3.888299 2.973894 2.165447 1.109752 3.482133 2.179327 3.850897 3.363153 2.827763 2.108273 5.315944 4.498843 2.407694 0.000000 3.007699 3.401877 3.801974 2.196201 2.888003 1.110901 3.273691 2.172036 3.007200 2.642054 3.016152 3.077370 4.405370 3.086597 3.927599 0.000000 3.890508 3.176552 5.180510 2.179352 3.509021 1.105389 3.992196 2.173944 3.388401 2.834707 4.143634 2.600518 4.714646 2.433600 4.295238 1.772160 0.000000 4.528440 5.714012 3.690125 3.358762 2.181550 3.886841 1.107079 3.332287 2.149230 4.560270 3.314228 4.659570 2.621691 3.596397 2.275175 4.338695 4.852295 0.000000 3.914437 5.539440 2.585747 3.387237 2.174255 3.531616 1.110078 3.154311 2.164786 4.317129 2.568901 4.512798 2.890282 4.093099 2.853683 3.516654 4.629896 1.758031 0.000000 6.636322 6.701834 6.733837 4.691159 5.093473 3.523605 4.280315 2.201920 2.757397 5.993465 6.093710 1.101019 2.731606 4.788421 5.879904 4.004507 3.685880 4.807302 4.750846 0.000000 5.892731 5.787322 6.341574 4.274468 4.989679 2.777553 4.590224 2.169142 3.299807 5.239627 5.659526 1.108328 3.918746 4.593362 5.937421 2.942249 2.694540 5.420098 4.949006 1.783170 0.000000 6.103696 5.581543 6.814735 3.975580 4.880028 2.846874 4.594662 2.171993 3.276625 5.137007 5.918880 1.108363 3.866615 3.848755 5.589959 3.582219 2.513256 5.190158 5.300698 1.784745 1.774746 0.000000 6.498872 7.226689 5.844940 4.722919 4.176078 4.565904 2.839664 3.263049 2.174157 6.199130 5.429072 3.850941 1.108496 4.709922 4.481115 5.174298 5.285084 2.489409 3.370052 3.439730 4.780852 4.369553 0.000000 6.306456 7.432631 5.232097 4.997701 4.269887 4.577021 2.744994 3.305013 2.171056 6.312975 5.115821 3.932079 1.108055 5.358567 4.856971 4.808715 5.450681 2.803550 2.668576 3.508466 4.535598 4.804382 1.775459 0.000000 6.795563 7.381348 6.288948 4.995782 4.794411 4.265634 3.510419 2.747183 2.202080 6.430806 5.870674 2.727663 1.100789 5.132395 5.427942 4.722031 4.841834 3.692991 3.850542 1.995572 3.485310 3.460131 1.783636 1.782313 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,6,7,8,9,4,5,10,11,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.3,10.3,11.1,12.1/rA:25OO1O1CCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s9;s4;s5;s6;s6;s7;s7;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2495849 0.6113955 0.4533592 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= 26874 LenC2= 4968 LenP2D= 17438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.28D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.814857095388 -612.896855464173 -0.081998368785 -612.963042866428 -0.066187402255 -612.415205239082 0.547837627346 -613.131382364767 -0.716177125685 -613.158500496566 -0.027118131799 -613.161747621905 -0.003247125339 -613.161876697410 -0.000129075505 -613.161895113785 -0.000018416375 -613.161899398303 -0.000004284518 -613.161982927640 -0.000083529337 -613.161982466613 0.000000461027 -613.161983186786 -0.000000720173 -613.161983196899 -0.000000010112 -613.161983239911 -0.000000043012 -613.161983240369 -0.000000000458 -613.161983240411 -0.000000000041 -613.161983240427 -0.000000000016 -613.161983240 18 6.102474768883e+02 -3.030850477828e+03 1.007352795933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.15D+02 8.13D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 7.79D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.24D-01 6.04D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 6.26D-05 8.33D-04. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 6.57D-09 7.68D-06. 6 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 5.18D-13 7.06D-08. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 3.08D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.192 7.667 129.435 1.365 0.992 79.764 176.263 26.553 264.006 5.467 -7.613 143.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081S 2018-01-12T03:43:54.000+01:00 -18.83382 -18.79407 -18.79388 -10.05455 -10.05438 -9.95544 -9.95409 -9.92804 -9.92344 -9.92191 -9.92111 -9.90247 -9.90189 -1.04402 -1.00175 -0.96025 -0.80177 -0.74197 -0.71927 -0.66431 -0.64012 -0.61347 -0.58119 -0.56182 -0.52205 -0.47928 -0.45053 -0.44184 -0.44075 -0.41727 -0.41506 -0.39952 -0.39718 -0.38591 -0.37695 -0.37100 -0.36550 -0.35984 -0.34968 -0.34408 -0.33187 -0.32968 -0.31610 -0.29580 -0.29286 -0.26380 -0.24413 -0.21238 -0.09010 -0.06455 -0.02183 0.03797 0.06520 0.07402 0.08142 0.09040 0.09481 0.10265 0.11615 0.11933 0.12692 0.13849 0.14490 0.14971 0.15664 0.16097 0.16708 0.17186 0.17979 0.19839 0.20797 0.22135 0.23187 0.23657 0.24030 0.24761 0.25949 0.26710 0.28914 0.29188 0.30000 0.30451 0.31509 0.31932 0.33869 0.34347 0.35786 0.36478 0.38252 0.39127 0.40787 0.41234 0.43502 0.45546 0.45673 0.46916 0.47953 0.48641 0.49027 0.50562 0.51027 0.53509 0.54299 0.55199 0.61572 0.63543 0.66920 0.69075 0.73352 0.76068 0.77520 0.78512 0.80066 0.80592 0.85339 0.86092 0.87220 0.89739 0.90181 0.93436 0.95117 0.98000 1.00136 1.03249 1.04163 1.05153 1.07804 1.09585 1.11351 1.13213 1.15135 1.17988 1.21132 1.23860 1.27572 1.31781 1.36832 1.50213 1.62932 1.66807 1.70793 22.32704 22.41021 22.45443 22.55221 22.59597 22.61382 22.62436 22.64889 22.67496 22.75943 41.47688 41.50548 41.52346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.195052 -0.153295 -0.154458 -0.306218 -0.227148 -0.543210 -0.542920 0.260664 0.244181 0.173027 0.162647 -0.824933 -0.811088 0.294341 0.291392 0.238827 0.241344 0.214963 0.261313 0.226869 0.233468 0.229281 0.227329 0.232276 0.226401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.195052 -0.153295 -0.154458 -0.011876 0.064244 -0.063039 -0.066645 0.260664 0.244181 0.173027 0.162647 -0.135315 -0.125082 0.00000 2.12979889e+00 -9.47090634e-02 8.64095092e-01 1.20192497e+02 7.66723834e+00 1.29435017e+02 1.36456237e+00 9.92068108e-01 7.97636824e+01 -13.5954 -0.0004 -0.0002 0.0002 6.5818 14.6368 17.2427 74.7885 122.3737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9588 74.7490 122.3657 135.7189 136.9787 158.8013 175.7802 224.4237 287.0530 316.0788 348.2715 368.6788 421.7609 445.8114 491.1231 521.6766 571.4046 595.5020 643.2161 668.6494 710.1344 725.2508 764.3759 803.8557 889.1545 902.8800 922.5856 929.2390 989.8708 1006.2028 1033.5775 1051.8330 1076.8670 1107.1728 1133.0894 1138.2262 1162.9674 1187.3779 1207.5192 1236.4043 1244.8843 1269.0444 1292.7270 1318.0565 1335.9785 1355.4882 1391.1964 1405.6671 1461.9507 1464.1896 1467.3141 1473.2284 1475.8781 1481.9885 1703.0924 1709.1232 1771.8200 2959.3906 2962.8542 2965.1754 2968.7130 2977.9254 3017.7346 3028.3789 3030.3628 3039.7965 3077.6587 3098.9451 3107.9361 3.6642 3.8010 1.0516 3.1342 2.1651 1.8461 3.0600 3.3650 2.6227 4.1212 2.8179 3.6748 4.7843 4.9786 2.7637 4.1736 6.3171 7.0833 5.3810 5.5090 4.2718 4.1372 3.5309 9.9761 2.5875 1.8317 1.8563 3.3540 1.4171 2.0140 1.5212 1.8558 2.4146 5.1810 2.9095 3.3224 1.6249 1.9823 1.1550 1.4271 2.0539 1.3713 1.5247 1.2882 1.6925 1.7750 1.2800 1.1992 1.0568 1.0507 1.0649 1.0641 1.0674 1.0775 12.7849 6.6082 12.5867 1.0622 1.0449 1.0461 1.0571 1.0828 1.0960 1.0968 1.0965 1.0935 1.0876 1.0964 1.0927 0.0001 0.0125 0.0093 0.0340 0.0239 0.0274 0.0557 0.0999 0.1273 0.2426 0.2014 0.2943 0.5014 0.5830 0.3928 0.6692 1.2152 1.4800 1.3117 1.4512 1.2692 1.2821 1.2155 3.7981 1.2053 0.8798 0.9309 1.7063 0.8181 1.2014 0.9575 1.2097 1.6498 3.7419 2.2009 2.5361 1.2949 1.6467 0.9922 1.2853 1.8753 1.3012 1.5012 1.3186 1.7799 1.9215 1.4596 1.3961 1.3308 1.3271 1.3509 1.3607 1.3698 1.3943 21.8486 11.3731 23.2811 5.4809 5.4043 5.4191 5.4890 5.6575 5.8806 5.9264 5.9327 5.9531 6.0694 6.2035 6.2187 1.5901 0.8886 1.1063 2.8327 1.1088 1.0035 1.5094 4.0758 5.3094 5.2468 2.4349 5.8731 3.5696 2.4326 2.0524 19.4852 6.3446 7.4606 18.9028 1.1651 6.4076 5.0272 4.2311 228.1487 3.1063 7.2462 0.5918 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