Gaussian 09 GINC-KIMIK2072 CBGUSER 000219159 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1272.inp" -scrdir="/scratch/" chk=000219159.chk nprocshared=4 mem=3GB #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 000219159 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 3 4 16 5 7 6 8 9 17 10 18 11 19 12 20 13 21 14 22 13 23 14 24 25 26 27 28 29 1.4518 1.4403 1.5166 1.5156 1.1156 1.4011 1.4017 1.4029 1.4007 1.3983 1.0879 1.3971 1.0879 1.3968 1.0915 1.3978 1.0923 1.3984 1.0884 1.3992 1.0884 1.3992 1.0886 1.3982 1.0885 1.0881 1.0879 1.0935 1.0945 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 27 27 28 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 4 16 4 16 16 5 7 7 6 8 8 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 13 23 23 14 24 24 11 25 25 12 26 26 27 28 29 28 29 29 113.8803 110.433 105.1031 107.9669 110.9921 111.5116 110.6019 120.0862 119.9711 119.9409 119.0657 120.9306 120.0036 119.8536 120.4183 119.7278 119.8194 120.2834 119.8953 120.0181 119.1436 120.8382 119.9051 119.4887 120.6044 120.1859 119.8444 119.9696 120.205 119.8406 119.9543 120.0624 119.9234 120.0138 120.1607 119.8039 120.0354 119.9388 120.0402 120.0209 119.9057 120.0172 120.0771 110.5073 110.6743 102.4037 111.3243 110.7766 110.8315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 2 2 2 1 1 4 4 16 16 1 1 3 3 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 17 17 4 4 18 18 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 4 16 27 28 29 5 7 5 7 5 7 6 8 6 8 6 8 9 17 9 17 11 19 11 19 10 18 10 18 12 20 12 20 13 21 13 21 14 22 14 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 71.864 -168.3664 -50.2891 62.6626 -61.125 -179.3006 -143.0471 37.4377 100.8001 -78.7151 -23.003 157.4818 165.2284 -14.8473 -75.3744 104.5499 48.9468 -131.1289 -179.4757 0.3547 0.0396 179.8701 179.634 -0.5143 0.1181 179.9698 179.9917 0.4941 0.0667 -179.4309 179.8501 0.3422 -0.2263 -179.7343 -0.1414 179.8267 -179.973 -0.005 0.1027 -179.8496 179.6023 -0.35 -0.1744 -179.9536 179.9764 0.1972 0.2172 -179.8255 179.7195 -0.3231 0.0854 179.9836 -179.8826 0.0156 -0.1122 179.9296 179.84 -0.1181 0.0729 -179.8253 179.8519 -0.0463 -0.0482 179.9099 179.9945 -0.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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= 7021 NPrTT= 35868 LenC2= 6583 LenP2D= 22353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.82D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00212 0.00900 0.01136 0.01453 0.01532 0.01968 0.02030 0.02094 0.02096 0.02103 0.02105 0.02107 0.02108 0.02110 0.02112 0.02115 0.02116 0.02117 0.02122 0.02135 0.02174 0.05963 0.06957 0.08651 0.09937 0.10550 0.15374 0.15956 0.15993 0.15998 0.16000 0.16000 0.16001 0.16004 0.16008 0.16014 0.16026 0.16069 0.16221 0.18998 0.21216 0.21902 0.21982 0.21997 0.22045 0.22401 0.23640 0.23950 0.25797 0.27897 0.31333 0.32002 0.33266 0.34004 0.34254 0.34335 0.34655 0.34882 0.34962 0.34988 0.34997 0.35002 0.35020 0.35047 0.35065 0.35111 0.35807 0.41195 0.41664 0.41699 0.41801 0.43079 0.44638 0.45456 0.45613 0.45778 0.45816 0.46075 0.46154 0.50787 RFO step: Lambda=-3.94126307D-08. 1 2 0.00081404 0.00000040 0.00000040 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.79135 2.76521 2.89157 2.89546 2.10997 2.67388 2.68049 2.68008 2.67476 2.67385 2.07478 2.66795 2.07249 2.66562 2.07087 2.67248 2.06552 2.67012 2.07089 2.67376 2.07117 2.67720 2.07109 2.67076 2.07150 2.07097 2.07113 2.09991 2.09378 2.08117 1.97397 1.94452 1.86980 1.88772 1.98282 1.88245 1.89406 2.10662 2.09730 2.07896 2.08681 2.11598 2.07980 2.10586 2.08599 2.09134 2.10386 2.08848 2.09077 2.10136 2.07803 2.10379 2.09887 2.07229 2.11201 2.09282 2.09468 2.09569 2.09693 2.09067 2.09558 2.09789 2.09283 2.09246 2.10179 2.08789 2.09351 2.08945 2.09697 2.09676 2.08510 2.09825 2.09983 1.94050 1.95211 1.84651 1.90074 1.91076 1.91241 1.13685 -2.96780 -0.92920 0.99890 -1.13017 3.07182 -2.02576 1.08911 2.14364 -1.02467 0.04345 -3.12487 -2.99761 0.18146 -0.84247 2.33659 1.25115 -1.85297 3.12336 -0.01918 0.00821 -3.13433 -3.11771 0.02183 -0.00242 3.13712 -3.10076 0.05363 0.00414 -3.12465 3.10666 -0.04061 0.00239 3.13831 -0.00754 3.13714 3.13501 -0.00350 -0.00565 3.14109 3.12313 -0.01332 -0.00402 3.14122 3.13965 0.00171 -0.00748 3.13668 3.13992 0.00090 0.00101 -3.14042 3.13951 -0.00192 0.00057 -3.13839 3.13701 -0.00195 0.00473 -3.13702 -3.14050 0.00093 0.00596 -3.13826 -3.13820 0.00076 -0.00002 0.00005 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 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 0.00000 -0.00019 0.00019 0.00013 0.00000 0.00002 -0.00006 0.00005 -0.00007 0.00006 0.00003 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00002 0.00012 0.00018 -0.00009 0.00010 -0.00011 -0.00008 0.00002 0.00002 -0.00002 -0.00001 0.00025 -0.00023 -0.00002 0.00001 0.00005 -0.00006 0.00000 0.00008 -0.00008 0.00000 -0.00007 0.00007 0.00003 0.00002 -0.00005 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00007 -0.00007 0.00004 0.00005 0.00010 -0.00065 -0.00073 -0.00071 -0.00071 -0.00068 -0.00072 -0.00058 -0.00061 -0.00051 -0.00055 -0.00041 -0.00044 -0.00103 -0.00114 -0.00094 -0.00105 -0.00110 -0.00121 -0.00007 -0.00008 -0.00004 -0.00005 0.00007 0.00015 0.00004 0.00012 -0.00027 -0.00034 -0.00017 -0.00024 0.00028 0.00039 0.00016 0.00027 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 0.00011 0.00012 -0.00001 -0.00002 -0.00008 -0.00010 -0.00003 0.00001 -0.00014 -0.00011 0.00003 0.00001 0.00003 0.00002 0.00010 -0.00001 0.00010 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00010 0.00001 -0.00014 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00007 0.00001 0.00003 0.00006 -0.00003 0.00002 -0.00009 -0.00007 0.00008 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00006 0.00078 0.00078 0.00072 -0.00062 -0.00058 -0.00064 -0.00044 -0.00032 -0.00047 -0.00036 -0.00035 -0.00023 0.00071 0.00056 0.00073 0.00058 0.00067 0.00052 -0.00006 -0.00002 -0.00017 -0.00014 0.00003 -0.00006 0.00014 0.00005 -0.00004 -0.00011 0.00011 0.00003 -0.00001 -0.00008 -0.00016 -0.00022 0.00009 0.00007 0.00006 0.00003 0.00000 0.00001 0.00008 0.00008 -0.00003 -0.00003 0.00006 0.00006 0.00010 0.00003 0.00017 0.00010 0.00002 0.00005 0.00004 0.00007 -0.00006 0.00005 -0.00006 0.00005 -0.00005 -0.00008 -0.00005 -0.00008 0.00001 -0.00010 0.00007 -0.00004 -0.00019 0.00021 0.00011 0.00001 0.00001 -0.00002 0.00004 -0.00012 0.00009 0.00004 -0.00001 0.00009 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00008 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00000 0.00019 0.00018 -0.00006 0.00016 -0.00014 -0.00006 -0.00008 -0.00005 0.00007 -0.00001 0.00026 -0.00026 0.00001 0.00001 0.00008 -0.00009 -0.00003 0.00013 -0.00010 0.00000 -0.00007 0.00007 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00005 0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00008 -0.00010 -0.00006 0.00005 0.00004 0.00015 0.00014 0.00004 0.00000 -0.00133 -0.00126 -0.00136 -0.00102 -0.00094 -0.00098 -0.00090 -0.00076 -0.00068 -0.00032 -0.00057 -0.00021 -0.00047 -0.00043 -0.00069 -0.00013 -0.00011 -0.00021 -0.00019 0.00011 0.00009 0.00018 0.00017 -0.00030 -0.00046 -0.00006 -0.00021 0.00027 0.00031 0.00001 0.00005 0.00010 0.00007 0.00007 0.00004 0.00003 0.00004 0.00019 0.00020 -0.00004 -0.00005 -0.00003 -0.00004 0.00007 0.00004 0.00002 0.00000 0.00005 0.00006 0.00008 0.00009 0.00004 0.00004 0.00003 0.00003 -0.00008 -0.00009 -0.00007 -0.00008 -0.00009 -0.00009 -0.00006 -0.00006 2.79116 2.76542 2.89169 2.89547 2.10998 2.67386 2.68053 2.67996 2.67485 2.67388 2.07477 2.66805 2.07249 2.66561 2.07086 2.67241 2.06552 2.67010 2.07089 2.67371 2.07117 2.67723 2.07109 2.67084 2.07150 2.07097 2.07113 2.09986 2.09371 2.08117 1.97415 1.94471 1.86974 1.88788 1.98268 1.88239 1.89398 2.10658 2.09736 2.07894 2.08707 2.11572 2.07981 2.10587 2.08607 2.09125 2.10383 2.08862 2.09067 2.10136 2.07796 2.10386 2.09890 2.07229 2.11198 2.09282 2.09462 2.09573 2.09696 2.09061 2.09560 2.09790 2.09286 2.09242 2.10175 2.08792 2.09352 2.08943 2.09702 2.09673 2.08510 2.09825 2.09983 1.94042 1.95201 1.84645 1.90079 1.91080 1.91256 1.13699 -2.96776 -0.92919 0.99757 -1.13143 3.07046 -2.02678 1.08817 2.14266 -1.02558 0.04270 -3.12554 -2.99792 0.18089 -0.84269 2.33612 1.25072 -1.85365 3.12322 -0.01929 0.00800 -3.13452 -3.11761 0.02192 -0.00224 3.13729 -3.10106 0.05317 0.00408 -3.12487 3.10693 -0.04030 0.00240 3.13836 -0.00744 3.13721 3.13508 -0.00345 -0.00561 3.14113 3.12333 -0.01312 -0.00406 3.14117 3.13963 0.00167 -0.00741 3.13672 3.13995 0.00089 0.00105 -3.14036 3.13959 -0.00183 0.00061 -3.13835 3.13705 -0.00192 0.00466 -3.13711 -3.14057 0.00085 0.00587 -3.13835 -3.13827 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.003263 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.551918e-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 R29 R30 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 3 4 16 5 7 6 8 9 17 10 18 11 19 12 20 13 21 14 22 13 23 14 24 25 26 27 28 29 1.4771 1.4633 1.5302 1.5322 1.1165 1.415 1.4185 1.4182 1.4154 1.4149 1.0979 1.4118 1.0967 1.4106 1.0959 1.4142 1.093 1.413 1.0959 1.4149 1.096 1.4167 1.096 1.4133 1.0962 1.0959 1.096 1.1112 1.108 1.1013 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 27 27 28 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 4 16 4 16 16 5 7 7 6 8 8 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 13 23 23 14 24 24 11 25 25 12 26 26 27 28 29 28 29 29 113.0999 111.413 107.1316 108.1586 113.6074 107.8564 108.5215 120.7007 120.1663 119.1155 119.5655 121.2367 119.1636 120.6568 119.5184 119.8247 120.5424 119.6614 119.7922 120.3992 119.0623 120.5384 120.2562 118.7336 121.0094 119.9098 120.0161 120.0739 120.1454 119.7864 120.0676 120.2001 119.9105 119.8891 120.4235 119.627 119.9493 119.7166 120.1478 120.1356 119.4672 120.221 120.3115 111.1824 111.8477 105.7972 108.9043 109.4782 109.5729 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 2 2 2 1 1 4 4 16 16 1 1 3 3 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 17 17 4 4 18 18 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 4 16 27 28 29 5 7 5 7 5 7 6 8 6 8 6 8 9 17 9 17 11 19 11 19 10 18 10 18 12 20 12 20 13 21 13 21 14 22 14 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 65.1367 -170.0425 -53.2391 57.2329 -64.7539 176.0021 -116.0674 62.4014 122.8217 -58.7095 2.4895 -179.0417 -171.7501 10.3968 -48.2701 133.8769 71.6858 -106.1672 178.9552 -1.0992 0.4705 -179.5838 -178.6319 1.2505 -0.1389 179.7435 -177.6605 3.0727 0.2373 -179.0295 177.9987 -2.3267 0.1372 179.8119 -0.4319 179.7451 179.6226 -0.2004 -0.3235 179.9709 178.9424 -0.7632 -0.2305 179.9784 179.8889 0.0978 -0.4284 179.7185 179.9044 0.0514 0.0577 -179.933 179.8806 -0.1101 0.0328 -179.8167 179.7375 -0.1119 0.2712 -179.7381 -179.9376 0.053 0.3417 -179.809 -179.8058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451843 0.000000 2.438274 1.516566 0.000000 2.356210 1.515645 2.498806 0.000000 3.658787 2.528519 1.401091 3.426821 0.000000 3.664104 2.516231 3.184655 1.402933 3.618228 0.000000 2.849622 2.527596 1.401722 3.228116 2.426585 4.089806 0.000000 2.642899 2.538005 3.467762 1.400683 4.616135 2.428048 3.730978 0.000000 4.791357 3.813196 2.422588 4.623283 1.398339 4.752679 2.796774 5.694572 0.000000 4.761113 3.803567 4.447698 2.422673 4.896872 1.397077 5.146133 2.798074 5.901830 0.000000 4.206288 3.812491 2.423776 4.479035 2.799782 5.121475 1.396757 5.006095 2.422016 6.111523 0.000000 4.031174 3.818906 4.655903 2.422401 5.673943 2.799128 4.869100 1.397804 6.683844 2.421424 6.018201 0.000000 5.012611 4.315453 2.798912 5.054755 2.424305 5.400970 2.422110 5.859002 1.398391 6.444768 1.399176 6.834772 0.000000 4.909551 4.314152 5.056903 2.798633 5.792340 2.424108 5.477365 2.423362 6.774884 1.399158 6.509769 1.398192 7.094848 0.000000 1.440258 2.423881 3.027338 3.681659 3.983007 4.868782 3.406633 4.078775 4.996335 6.071006 4.549232 5.460129 5.233668 6.319724 0.000000 2.086057 1.115597 2.187537 2.175239 2.671515 2.760256 3.431530 3.330421 4.055596 4.102015 4.590518 4.504682 4.839768 4.814457 2.595080 0.000000 3.999445 2.737843 2.165642 3.575211 1.087883 3.499689 3.415402 4.912940 2.155815 4.801011 3.887647 5.909372 3.407626 5.865382 4.274205 2.446881 0.000000 4.073160 2.715361 3.144799 2.165903 3.145239 1.087922 4.270027 3.415530 4.267596 2.156501 5.152705 3.887026 5.152603 3.408698 5.060539 2.637117 2.769363 0.000000 2.548874 2.714938 2.155513 3.209286 3.409968 4.310217 1.091455 3.294928 3.888145 5.230130 2.169139 4.435772 3.416847 5.285133 3.249524 3.753458 4.310253 4.730335 0.000000 2.250272 2.739769 3.632590 2.158985 4.944276 3.414581 3.637812 1.092280 5.972463 3.890312 4.947880 2.168303 5.976118 3.416823 3.594107 3.609602 5.359682 4.313915 2.940782 0.000000 5.741667 4.684488 3.408584 5.464669 2.157517 5.393476 3.885207 6.622231 1.088435 6.503468 3.408421 7.553134 2.158899 7.503227 5.865552 4.743494 2.479456 4.735632 4.976572 6.973412 0.000000 5.744908 4.671467 5.198609 3.408954 5.407824 2.156295 5.965630 3.886450 6.323454 1.088379 6.807636 3.407652 6.967871 2.159380 6.997245 4.826667 5.182513 2.480888 6.163691 4.978688 6.775569 0.000000 4.858270 4.683310 3.410029 5.246338 3.888341 5.963404 2.157041 5.544978 3.408710 6.838839 1.088560 6.481216 2.160181 7.073027 5.178269 5.543043 4.976204 6.103476 2.499283 5.359564 4.307771 7.563711 0.000000 4.644894 4.692712 5.513066 3.408018 6.622191 3.887624 5.536708 2.156654 7.582616 3.408464 6.658643 1.088496 7.600753 2.159472 6.034245 5.426518 6.925892 4.975522 4.932996 2.494920 8.494539 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3.932357 4.334577 4.998541 5.627592 4.035485 4.405344 5.939556 6.713746 5.154956 5.731403 6.007397 6.759795 1.096851 3.576899 5.353780 5.957997 3.611527 3.683633 6.849431 7.700519 5.606529 6.126186 6.953098 7.770697 1.802744 1.804164 0.000000 0.9453167 0.4242117 0.3570858 -9.90359 -9.90283 -9.90257 -9.90205 -9.89885 -9.89575 -9.89497 -9.89399 -9.89362 -9.88910 -0.94537 -0.78712 -0.77525 -0.71569 -0.67918 -0.67370 -0.67041 -0.63438 -0.58725 -0.55038 -0.53941 -0.53689 -0.51118 -0.47024 -0.46192 -0.43979 -0.42053 -0.40991 -0.39808 -0.39451 -0.38814 -0.38049 -0.37423 -0.36972 -0.36683 -0.34889 -0.32646 -0.31985 -0.30806 -0.30239 -0.29644 -0.29156 -0.25915 -0.22937 -0.22900 -0.22028 -0.20905 -0.20623 -0.04202 -0.03844 -0.02454 -0.01897 0.06234 0.09080 0.09201 0.10156 0.11043 0.11400 0.12349 0.13500 0.13835 0.14138 0.14635 0.15030 0.15824 0.16477 0.17449 0.17843 0.18412 0.18904 0.20849 0.21910 0.22683 0.22846 0.23127 0.24634 0.25674 0.26247 0.26895 0.27615 0.28510 0.28912 0.29625 0.29880 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85939 0.93912 0.91918 1.19070 1.00062 1.24097 0.36353 0.22058 0.43911 1.17438 0.81388 0.73615 0.69272 0.91636 0.74898 0.91522 0.06827 0.03538 0.20720 1.17437 0.81391 0.75805 0.37197 0.84638 0.84416 0.91222 0.00460 0.04517 -0.23642 1.17437 0.81390 0.75776 0.38661 0.85934 0.88067 0.86109 -0.07101 -0.05387 -0.04547 1.17435 0.81404 0.75128 0.53971 0.86421 0.84573 0.92412 0.14666 0.16125 0.22086 1.17434 0.81402 0.75105 0.53568 0.89114 0.87651 0.86784 0.12579 0.13009 0.24103 1.17435 0.81400 0.75195 0.54135 0.86665 0.85281 0.91257 0.12344 0.19805 0.12247 1.17435 0.81401 0.75187 0.54813 0.88172 0.89677 0.85088 0.07543 0.22457 0.17145 1.17439 0.81412 0.75584 0.51018 0.86139 0.84492 0.91534 0.11888 0.19543 0.03894 1.17438 0.81411 0.75547 0.50644 0.88283 0.88403 0.85536 0.06318 0.18565 0.11349 1.17438 0.81411 0.75568 0.51357 0.86084 0.83403 0.92713 0.09480 0.10428 0.15324 1.17438 0.81410 0.75489 0.51054 0.88703 0.87173 0.86283 0.08943 0.06907 0.19575 1.17439 0.81415 0.75553 0.52342 0.87238 0.84328 0.90553 0.18273 0.16471 0.00951 1.17439 0.81414 0.75520 0.52069 0.89648 0.87251 0.85286 0.17280 0.08452 0.10314 1.17432 0.81426 0.75147 0.65664 0.84890 0.87175 0.93387 0.12885 0.14984 0.18366 0.51346 0.27867 0.52065 0.24426 0.52103 0.25037 0.51463 0.22628 0.51237 0.20975 0.51988 0.25162 0.52012 0.25355 0.51948 0.25072 0.52001 0.25273 0.51952 0.24832 0.52005 0.25073 0.51926 0.27663 0.51713 0.25875 0.51619 0.25328 -1.3503 -0.0864 0.8508 1.5983 -83.9029 -84.2790 -81.4196 -1.7845 -1.6488 -2.8067 -0.7024 -1.0785 1.7809 -1.7845 -1.6488 -2.8067 15.1921 8.4607 -3.0994 -7.4523 -29.2863 -24.3424 -3.6733 1.2253 8.3980 -6.3058 -2813.0879 -1052.4676 -516.0420 -18.5363 13.1561 -67.6061 -22.4768 51.6348 -24.3178 -606.8562 -538.7822 -258.8122 -16.8377 7.3852 3.2468 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477120 0.000000 2.484676 1.530154 0.000000 2.421347 1.532212 2.562587 0.000000 3.554727 2.560132 1.414957 3.676687 0.000000 3.751567 2.550197 3.045949 1.418237 3.865713 0.000000 3.094060 2.556313 1.418453 3.137905 2.442799 3.546570 0.000000 2.719154 2.569121 3.751179 1.415421 4.978516 2.443614 4.075343 0.000000 4.741237 3.863630 2.458831 4.866053 1.414938 4.881299 2.826710 6.159740 0.000000 4.872578 3.854200 4.406370 2.457573 5.245437 1.411820 4.692588 2.825506 6.172358 0.000000 4.398468 3.855557 2.454936 4.468647 2.820788 4.631212 1.410587 5.450443 2.447071 5.709225 0.000000 4.130370 3.866360 4.918516 2.453693 6.111279 2.819163 5.099982 1.414214 7.224328 2.442693 6.387486 0.000000 5.084952 4.370967 2.840997 5.189357 2.447923 5.206194 2.450983 6.358662 1.412966 6.377058 1.416716 7.345044 0.000000 5.029411 4.374636 5.190876 2.843096 6.229391 2.449798 5.366867 2.453912 7.237403 1.414895 6.507656 1.413306 7.361008 0.000000 1.463287 2.453390 3.006651 3.755078 3.628657 4.978972 3.714787 4.154684 4.696898 6.204692 4.755609 5.565879 5.177429 6.455362 0.000000 2.111053 1.116546 2.153092 2.163619 2.599964 2.917656 3.453045 3.188756 4.013234 4.212918 4.607966 4.406622 4.834228 4.823676 2.642742 0.000000 3.783229 2.760829 2.176785 3.914569 1.097925 4.091925 3.437750 5.213890 2.180080 5.466432 3.918703 6.350726 3.441749 6.462861 3.709984 2.330099 0.000000 4.150122 2.744061 2.784507 2.180284 3.243799 1.096717 3.403182 3.437684 4.129828 2.175926 4.256400 3.915778 4.568919 3.441794 5.168183 2.935654 3.449577 0.000000 2.969173 2.744197 2.173260 2.954886 3.432123 3.531328 1.095855 3.546306 3.922535 4.476337 2.182096 4.482830 3.447328 4.889229 3.852338 3.812572 4.337503 3.704010 0.000000 2.297824 2.758333 4.021147 2.164627 5.277906 3.428364 4.322826 1.093024 6.478860 3.918446 5.720954 2.188012 6.666463 3.449417 3.635998 3.380155 5.501140 4.332526 3.727260 0.000000 5.635781 4.739303 3.449510 5.772224 2.180440 5.697979 3.922575 7.105463 1.095869 6.971930 3.441798 8.161693 2.179286 8.111339 5.435328 4.690514 2.509195 4.843460 5.018389 7.434904 0.000000 5.860927 4.724461 5.073095 3.447729 5.727527 2.175283 5.326009 3.921506 6.509540 1.096015 6.160077 3.437983 6.706215 2.181076 7.140607 4.995023 5.929555 2.501227 5.214457 5.014416 7.216815 0.000000 5.121604 4.730535 3.446553 5.172909 3.916763 5.316483 2.175477 5.991488 3.440049 6.233724 1.095976 6.813224 2.180762 6.929015 5.528357 5.580433 5.014674 5.036041 2.513920 6.236707 4.347612 6.651241 0.000000 4.740437 4.743084 5.852124 3.443533 7.093384 3.915342 5.956573 2.175862 8.213961 3.437607 7.250194 1.096193 8.284279 2.178522 6.133800 5.284790 7.332577 5.011939 5.225771 2.519272 9.172806 4.346430 7.596952 0.000000 6.145571 5.466866 3.936905 6.252255 3.442385 6.187243 3.443693 7.409844 2.180113 7.290939 2.183359 8.350189 1.095911 8.305623 6.163261 5.908830 4.348427 5.499004 4.353606 7.723751 2.512528 7.528826 2.513067 9.283720 0.000000 6.091078 5.470562 6.254491 3.939088 7.271367 3.443609 6.358262 3.447657 8.231893 2.182703 7.436003 2.182240 8.307204 1.095992 7.524325 5.895023 7.502211 4.347409 5.836862 4.358144 9.090320 2.515677 7.779447 2.513715 9.210087 0.000000 2.133337 2.714877 3.396663 4.048126 3.696960 5.167085 4.403809 4.548995 4.860699 6.414896 5.411223 5.930615 5.608817 6.743322 1.111225 2.420056 3.444615 5.269365 4.688262 4.116303 5.435094 7.303196 6.294799 6.535398 6.593443 7.810310 0.000000 2.139046 2.781985 2.724938 4.202865 3.149410 5.275857 3.267736 4.807268 3.964874 6.579287 4.050830 6.209845 4.356529 6.981424 1.107978 3.068757 3.415365 5.288271 3.603417 4.410311 4.686281 7.439953 4.817637 6.853005 5.269168 8.064455 1.805612 0.000000 2.057062 3.365939 3.990699 4.467290 4.694719 5.793411 4.484599 4.557715 5.687953 6.916492 5.506911 5.920947 6.042919 6.975807 1.101306 3.619941 4.804208 6.108181 4.427838 3.806429 6.432486 7.911588 6.149482 6.314110 6.984919 8.002584 1.806611 1.805009 0.000000 0.9887852 0.4048833 0.3314402 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= 174 175 175 175 175 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 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= 7021 NPrTT= 35868 LenC2= 6545 LenP2D= 22196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.77D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.031754488458 -616.116338558777 -0.084584070318 -616.244551850513 -0.128213291736 -616.247270421245 -0.002718570732 -616.254542948251 -0.007272527007 -616.254851190785 -0.000308242534 -616.254868820121 -0.000017629336 -616.254871642057 -0.000002821936 -616.254827262402 0.000044379655 -616.254827600383 -0.000000337981 -616.254827498777 0.000000101606 -616.254827717352 -0.000000218574 -616.254827719672 -0.000000002320 -616.254827719815 -0.000000000143 -616.254827719883 -0.000000000068 -616.254827719877 0.000000000006 -616.254827720 16 6.137015108437e+02 -3.283016179064e+03 1.128386191029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31233700e-01 -3.39761614e-02 3.34722580e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008467508 0.002167818 -0.005626388 0.004425349 0.006858901 -0.003212356 0.003444424 0.002448038 0.010403710 -0.003978331 -0.000244569 0.008256049 0.000400133 -0.000692650 0.003121596 -0.001320895 -0.001444372 0.002161808 0.004102228 0.005091272 -0.006561262 -0.003674371 0.008776938 -0.006253009 -0.004293391 -0.007441999 0.006404921 0.003206979 -0.008803841 0.004697024 -0.002006304 0.001593835 -0.008679322 0.004045825 0.002914949 -0.006598597 -0.008262385 -0.006208741 -0.002861987 0.009232290 -0.004173498 -0.003537857 0.003700239 0.005306652 -0.009865252 -0.000892173 -0.005810293 -0.000566111 0.002140803 0.000572181 0.005999338 -0.003093194 -0.002298260 0.004590485 0.001047914 0.002007252 -0.001314625 -0.000267328 0.000446859 0.001344366 -0.002624312 -0.003360508 0.003086478 0.002067730 -0.004291191 0.002326936 -0.001767225 0.000450149 -0.004691802 0.002671973 0.002094200 -0.003849842 -0.004251684 -0.002864810 -0.001502408 0.004874808 -0.002333800 -0.001601789 -0.001815659 0.003010798 0.010432773 -0.009740447 -0.000105997 0.001213570 -0.005840503 0.006334685 0.002683549 0.010432773 0.004747984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.261942695912 -616.262179550911 -0.000236854999 -616.262180050677 -0.000000499766 -616.262267402463 -0.000087351786 -616.262265826603 0.000001575861 -616.262267883597 -0.000002056995 -616.262267884401 -0.000000000804 -616.262267905187 -0.000000020786 -616.262267905517 -0.000000000330 -616.262267905663 -0.000000000146 -616.262267905673 -0.000000000010 -616.262267906 11 6.129995228837e+02 -3.257332944199e+03 1.115959686807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85935 0.94488 0.91805 1.16222 1.00180 1.24149 0.35645 0.24329 0.42818 1.17442 0.81386 0.73594 0.67756 0.90067 0.74094 0.91775 0.07069 0.04858 0.20470 1.17440 0.81395 0.75569 0.39351 0.85980 0.80797 0.91803 -0.02344 0.10761 -0.29181 1.17440 0.81393 0.75426 0.42955 0.87087 0.91290 0.79897 -0.06679 -0.18847 0.12752 1.17440 0.81405 0.75133 0.55901 0.86963 0.81079 0.93157 0.13319 0.20265 0.20917 1.17438 0.81403 0.75058 0.55328 0.90535 0.91183 0.79887 0.11356 0.11649 0.24908 1.17439 0.81400 0.75361 0.55419 0.88011 0.80108 0.92951 0.12666 0.18015 0.13718 1.17439 0.81402 0.75166 0.56573 0.88169 0.94659 0.78433 0.05835 0.24049 0.20316 1.17442 0.81416 0.75487 0.52367 0.87289 0.80559 0.92585 0.12818 0.18780 0.03680 1.17441 0.81414 0.75501 0.52095 0.88758 0.92701 0.78983 0.01692 0.15198 0.18929 1.17442 0.81414 0.75543 0.52937 0.86607 0.80152 0.93675 0.05378 0.16824 0.12559 1.17442 0.81414 0.75451 0.52326 0.89746 0.91185 0.79346 0.10407 0.01164 0.23187 1.17443 0.81417 0.75560 0.53923 0.88020 0.80840 0.91122 0.16359 0.21199 -0.01560 1.17442 0.81417 0.75488 0.53485 0.90406 0.90614 0.79196 0.15046 0.01296 0.20436 1.17436 0.81432 0.74812 0.66781 0.82760 0.88952 0.91465 0.12498 0.16888 0.17700 0.51229 0.28607 0.51597 0.25038 0.51572 0.24343 0.51345 0.23128 0.51176 0.20590 0.51609 0.25741 0.51641 0.26023 0.51582 0.25752 0.51641 0.26036 0.51578 0.25548 0.51621 0.25821 0.51239 0.28989 0.51163 0.26313 0.51386 0.25432 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288118 -0.285103 0.484298 0.372862 -0.455780 -0.387457 -0.350883 -0.420390 -0.224225 -0.227129 -0.225310 -0.216669 -0.243215 -0.248256 -0.507233 0.201645 0.233651 0.240853 0.255269 0.282339 0.226500 0.223358 0.226665 0.223230 0.228734 0.225583 0.197725 0.225240 0.231817 0.00000 -5.81559576e-01 -1.19000122e-01 3.54395434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4782 -0.3025 0.9008 1.7572 -81.5024 -83.9919 -84.0482 -0.1704 -3.6747 1.0423 1.6785 -0.8111 -0.8674 -0.1704 -3.6747 1.0423 11.8049 8.3189 2.0703 -1.4081 -23.2397 -17.6160 -13.8279 -1.0149 4.0412 -7.0478 -2956.0591 -1068.4757 -455.2963 -14.3229 52.0517 -133.2992 -51.7758 147.5466 -46.8667 -636.8000 -581.3483 -268.7243 -23.0613 36.8671 -3.0026 0 -616.2622679 6.603E-9 2.162E-5 1.2479012,-0.6030192,-0.644882,-0.1266898,-2.7320673,0.7749229 C01 [X(C14H14O1)] -0.5815596 -0.1190001 0.3543954 @ 0.000027813 -0.000068921 -0.000013536 0.000010092 0.000087886 -0.000010783 0.000003419 -0.000017973 -0.000016997 -0.000009684 -0.000078136 0.000032348 0.000020214 0.000012175 0.000007507 -0.000041828 0.000045154 -0.000002927 -0.000014101 -0.000012102 -0.000011095 0.000019050 0.000006572 -0.000011267 -0.000014525 0.000002136 -0.000003957 0.000040470 -0.000001385 -0.000014613 0.000002796 0.000004411 0.000001183 -0.000015427 0.000036259 -0.000004334 -0.000006781 -0.000004043 0.000015890 -0.000010968 -0.000040251 0.000014630 -0.000055500 0.000050824 0.000017119 0.000006186 -0.000005481 0.000000195 -0.000003499 -0.000004767 0.000000699 0.000010884 -0.000004322 0.000009347 0.000004332 -0.000004090 0.000005741 0.000000582 0.000000443 -0.000007718 0.000001894 0.000007139 0.000008122 -0.000005739 -0.000003427 0.000004736 -0.000003837 -0.000004972 0.000004563 0.000000604 -0.000007343 -0.000001904 -0.000002578 0.000003950 0.000001185 -0.000001235 -0.000006244 -0.000000775 0.000003514 -0.000003612 -0.000016680 0.000021196 0.000004966 -0.000004915 0.000012654 0.000005152 -0.000001766 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219159 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1963.inp" -scrdir="/scratch/" chk=000219159-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 000219159 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000043 0.106970 0.032179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.325663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.1114541983 178 416 178 53 53 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477120 0.000000 2.484676 1.530154 0.000000 2.421347 1.532212 2.562586 0.000000 3.554727 2.560133 1.414958 3.676687 0.000000 3.751567 2.550197 3.045948 1.418238 3.865713 0.000000 3.094059 2.556313 1.418453 3.137905 2.442798 3.546570 0.000000 2.719153 2.569121 3.751179 1.415421 4.978516 2.443614 4.075343 0.000000 4.741236 3.863630 2.458831 4.866052 1.414938 4.881299 2.826711 6.159740 0.000000 4.872578 3.854200 4.406370 2.457573 5.245437 1.411820 4.692588 2.825506 6.172358 0.000000 4.398468 3.855557 2.454936 4.468647 2.820788 4.631212 1.410587 5.450443 2.447071 5.709225 0.000000 4.130370 3.866360 4.918516 2.453693 6.111279 2.819163 5.099981 1.414214 7.224327 2.442693 6.387486 0.000000 5.084952 4.370967 2.840998 5.189357 2.447923 5.206195 2.450983 6.358662 1.412967 6.377059 1.416715 7.345045 0.000000 5.029411 4.374636 5.190876 2.843096 6.229391 2.449798 5.366867 2.453913 7.237403 1.414894 6.507656 1.413307 7.361008 0.000000 1.463287 2.453390 3.006651 3.755078 3.628658 4.978972 3.714787 4.154684 4.696898 6.204692 4.755610 5.565879 5.177429 6.455363 0.000000 2.111053 1.116546 2.153092 2.163619 2.599964 2.917656 3.453044 3.188755 4.013234 4.212918 4.607966 4.406622 4.834228 4.823676 2.642742 0.000000 3.783229 2.760829 2.176785 3.914569 1.097926 4.091926 3.437750 5.213889 2.180080 5.466432 3.918703 6.350726 3.441750 6.462861 3.709984 2.330099 0.000000 4.150122 2.744062 2.784506 2.180285 3.243800 1.096717 3.403183 3.437683 4.129828 2.175926 4.256400 3.915778 4.568919 3.441794 5.168184 2.935655 3.449578 0.000000 2.969173 2.744197 2.173260 2.954886 3.432122 3.531328 1.095855 3.546306 3.922535 4.476337 2.182096 4.482830 3.447328 4.889229 3.852338 3.812571 4.337503 3.704010 0.000000 2.297824 2.758333 4.021147 2.164628 5.277906 3.428364 4.322826 1.093025 6.478861 3.918446 5.720954 2.188012 6.666463 3.449417 3.635998 3.380155 5.501140 4.332526 3.727260 0.000000 5.635781 4.739304 3.449510 5.772224 2.180440 5.697979 3.922575 7.105462 1.095869 6.971930 3.441798 8.161693 2.179286 8.111339 5.435328 4.690514 2.509195 4.843460 5.018389 7.434904 0.000000 5.860928 4.724462 5.073095 3.447729 5.727528 2.175283 5.326009 3.921506 6.509540 1.096015 6.160077 3.437984 6.706215 2.181075 7.140608 4.995023 5.929555 2.501227 5.214458 5.014416 7.216815 0.000000 5.121604 4.730534 3.446552 5.172909 3.916762 5.316483 2.175477 5.991488 3.440049 6.233724 1.095976 6.813224 2.180762 6.929015 5.528357 5.580432 5.014674 5.036041 2.513920 6.236707 4.347612 6.651241 0.000000 4.740437 4.743084 5.852123 3.443533 7.093384 3.915342 5.956572 2.175863 8.213961 3.437607 7.250195 1.096193 8.284279 2.178522 6.133801 5.284790 7.332576 5.011939 5.225771 2.519272 9.172805 4.346429 7.596952 0.000000 6.145571 5.466867 3.936906 6.252255 3.442385 6.187244 3.443693 7.409844 2.180114 7.290940 2.183359 8.350189 1.095911 8.305623 6.163261 5.908830 4.348428 5.499004 4.353606 7.723751 2.512528 7.528826 2.513067 9.283720 0.000000 6.091078 5.470562 6.254490 3.939088 7.271367 3.443609 6.358262 3.447657 8.231893 2.182702 7.436003 2.182241 8.307204 1.095992 7.524325 5.895023 7.502212 4.347409 5.836862 4.358144 9.090320 2.515677 7.779447 2.513715 9.210087 0.000000 2.133338 2.714877 3.396663 4.048126 3.696960 5.167085 4.403809 4.548995 4.860699 6.414896 5.411224 5.930615 5.608817 6.743322 1.111225 2.420056 3.444614 5.269366 4.688262 4.116304 5.435094 7.303196 6.294798 6.535398 6.593443 7.810311 0.000000 2.139046 2.781985 2.724939 4.202864 3.149410 5.275857 3.267735 4.807268 3.964873 6.579287 4.050830 6.209844 4.356528 6.981424 1.107979 3.068757 3.415365 5.288271 3.603417 4.410311 4.686281 7.439953 4.817636 6.853005 5.269168 8.064455 1.805612 0.000000 2.057063 3.365939 3.990699 4.467290 4.694720 5.793411 4.484599 4.557715 5.687953 6.916492 5.506911 5.920947 6.042920 6.975807 1.101306 3.619942 4.804208 6.108181 4.427838 3.806429 6.432487 7.911589 6.149482 6.314110 6.984920 8.002585 1.806612 1.805010 0.000000 C14H14O 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9887851 0.4048833 0.3314402 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= 7021 NPrTT= 35868 LenC2= 6545 LenP2D= 22196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.77D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -616.057697813031 -616.134115204077 -0.076417391047 -616.249686868931 -0.115571664854 -616.253580938615 -0.003894069683 -616.261778873094 -0.008197934479 -616.262116151495 -0.000337278401 -616.262137340458 -0.000021188964 -616.262141589187 -0.000004248729 -616.262260694993 -0.000119105806 -616.262260811982 -0.000000116989 -616.262260869501 -0.000000057519 -616.262260970931 -0.000000101430 -616.262260976210 -0.000000005279 -616.262260976377 -0.000000000167 -616.262260976403 -0.000000000025 -616.262260976425 -0.000000000023 -616.262260976 16 6.129995555489e+02 -3.257332977006e+03 1.115959706283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782499. 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= 15931 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= 7.36D-15 1.11D-09 XBig12= 3.06D+02 7.06D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 5.56D+01 1.47D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 3.19D-01 6.78D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 5.57D-05 7.69D-04. 59 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 2.28D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 1.31D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 6.12D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.393 -9.259 136.167 -15.171 3.431 116.422 313.312 -31.110 249.594 -47.244 13.129 236.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.900S 2017-11-28T08:49:36.000+01:00 -18.76332 -9.95805 -9.93274 -9.91453 -9.91026 -9.90985 -9.90963 -9.90949 -9.90848 -9.90516 -9.90014 -9.89926 -9.89861 -9.89845 -9.89322 -0.93193 -0.78153 -0.76869 -0.71046 -0.67728 -0.67152 -0.66573 -0.63010 -0.58696 -0.54926 -0.53996 -0.53421 -0.50940 -0.46649 -0.45550 -0.43533 -0.42092 -0.41066 -0.39486 -0.39048 -0.38686 -0.37829 -0.37443 -0.36459 -0.36400 -0.34689 -0.32437 -0.31789 -0.30925 -0.30188 -0.29604 -0.29171 -0.26278 -0.23180 -0.22948 -0.21799 -0.21185 -0.20509 -0.04619 -0.04203 -0.03259 -0.02681 0.05810 0.08860 0.09242 0.09815 0.10373 0.11252 0.11948 0.13008 0.13471 0.13807 0.14429 0.14820 0.15339 0.15907 0.16531 0.17301 0.17698 0.18389 0.20060 0.21550 0.21863 0.22361 0.22875 0.24225 0.24920 0.25750 0.26001 0.27769 0.28057 0.28401 0.28949 0.29748 0.30961 0.32445 0.32920 0.33699 0.34824 0.35307 0.35613 0.36220 0.36848 0.37248 0.37543 0.38753 0.39551 0.40040 0.40548 0.41475 0.41737 0.42670 0.43371 0.43981 0.45096 0.46072 0.46506 0.47078 0.48255 0.49546 0.51087 0.52575 0.54960 0.56843 0.58990 0.61127 0.61837 0.62486 0.63145 0.63951 0.65373 0.67698 0.69579 0.71546 0.74480 0.75115 0.77694 0.86321 0.86712 0.87917 0.88866 0.91083 0.91785 0.92900 0.94013 0.95289 0.98491 1.01150 1.01853 1.03029 1.04593 1.06364 1.07552 1.09730 1.11024 1.12290 1.13910 1.17488 1.20381 1.21803 1.25211 1.30122 1.34710 1.36694 1.40690 1.50099 1.50682 1.77840 22.28617 22.38386 22.52342 22.54241 22.55453 22.55950 22.57068 22.63986 22.65141 22.67184 22.68934 22.70037 22.77640 22.78640 41.55361 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288078 -0.285355 0.484364 0.373046 -0.455787 -0.387471 -0.350992 -0.420402 -0.224217 -0.227156 -0.225374 -0.216648 -0.243147 -0.248304 -0.507208 0.201741 0.233664 0.240816 0.255291 0.282304 0.226520 0.223376 0.226697 0.223225 0.228725 0.225599 0.197733 0.225231 0.231807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.288078 -0.083614 0.484364 0.373046 -0.222123 -0.146654 -0.095702 -0.138098 0.002303 -0.003779 0.001323 0.006578 -0.014422 -0.022705 0.147563 0.00000 6.22456642e-01 -2.22137500e-02 -3.00473545e-01 1.84392608e+02 -9.25863814e+00 1.36167291e+02 -1.51714235e+01 3.43058108e+00 1.16422109e+02 -8.8928 -0.0008 -0.0007 -0.0005 4.5349 8.1094 20.0444 30.5727 64.4137 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 20.0280 30.3129 64.4120 84.2099 138.2823 163.4589 209.4693 227.8537 258.7450 287.2981 356.4846 401.6323 402.8863 411.8085 462.4075 532.2007 605.0075 615.6452 616.7987 647.4320 704.4195 706.0691 740.9576 768.4773 826.7048 856.4174 860.6763 862.9713 900.0808 932.2278 938.3283 978.4500 984.4593 989.9702 990.6261 997.4098 999.9628 1024.4938 1027.6373 1039.0545 1079.2655 1082.9418 1116.8195 1148.5099 1170.3176 1172.1325 1180.9153 1184.9982 1189.3466 1210.6317 1268.3849 1303.4190 1319.5371 1336.6605 1382.7777 1386.5770 1431.6867 1434.9631 1442.6723 1456.0709 1478.7543 1480.9975 1482.3849 1591.7773 1595.0410 1610.7192 1615.0565 2898.8855 2936.2508 3021.7731 3104.7835 3110.8302 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