Gaussian 09 GINC-KIMIK2079 CBGUSER 000250113 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,8,14,12,10,11,6,7,13,5,4,3,9,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:29OO1C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s1s2s4;s6;s7;s10s11;s1;s13;s14;s5;s6;s7;s8;s8;s8;s10;s11;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9733.inp" -scrdir="/scratch/" chk=000250113.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 000250113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 10 10 11 11 12 13 13 13 14 14 15 15 9 13 9 5 6 7 5 8 9 16 10 17 11 18 19 20 21 12 22 12 23 24 14 25 26 15 27 28 29 1.3793 1.4612 1.2113 1.4719 1.405 1.4039 1.3439 1.4881 1.4935 1.1007 1.3967 1.0889 1.3974 1.0889 1.0992 1.1005 1.1027 1.3991 1.0891 1.3983 1.089 1.0884 1.4965 1.1093 1.1066 1.3302 1.0929 1.0813 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 5 5 8 3 3 4 3 3 10 3 3 11 4 4 4 19 19 20 1 1 2 6 6 12 7 7 12 10 10 11 1 1 1 14 14 25 13 13 15 14 14 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 6 7 7 8 9 9 4 16 16 10 17 17 11 18 18 19 20 21 20 21 21 2 4 4 12 22 22 12 23 23 11 24 24 14 25 26 25 26 26 15 27 27 28 29 29 117.5773 119.3345 120.8138 119.838 125.8089 117.3441 116.8468 125.1427 114.4434 120.4133 119.8861 120.0224 120.0907 119.9129 119.8691 120.2166 112.4511 111.0281 111.4034 107.7205 107.4694 106.4856 121.2554 110.6389 128.1032 120.2273 119.8251 119.9474 120.2111 119.8143 119.9746 119.9223 120.0181 120.0595 108.3717 109.8054 101.9709 112.5177 113.1375 110.4733 122.9473 114.3955 122.657 122.985 124.1519 112.8626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 6 6 7 7 5 5 7 7 5 5 6 6 8 8 9 9 5 5 5 9 9 9 5 5 8 8 3 3 17 17 3 3 18 18 6 6 22 22 7 7 23 23 1 1 25 25 26 26 13 13 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 9 9 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 2 4 14 25 26 4 16 4 16 10 17 10 17 11 18 11 18 3 16 3 16 19 20 21 19 20 21 1 2 1 2 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 15 27 15 27 15 27 28 29 28 29 -2.3609 178.1589 -99.0356 24.2291 141.3829 -121.9052 57.803 59.4461 -120.8457 -179.1457 1.1901 -0.4836 179.8523 178.7352 -0.8399 0.0932 -179.4818 0.2556 -179.4364 -179.9169 0.3911 15.9934 -104.7826 136.7132 -163.8348 75.3891 -43.115 -174.9534 5.6112 4.8898 -174.5456 0.5047 -179.653 -179.8314 0.011 0.2781 -179.723 179.8517 -0.1494 -0.1341 179.7527 -179.9763 -0.0895 -0.2589 179.8543 179.7421 -0.1446 -173.7811 6.1011 64.6064 -115.5114 -61.4732 118.409 -179.9209 -0.2023 0.2066 179.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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= 6195 LenP2D= 20516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00228 0.00353 0.00719 0.00900 0.01560 0.01807 0.01850 0.02054 0.02083 0.02088 0.02105 0.02107 0.02118 0.02119 0.02123 0.02170 0.02328 0.03072 0.03193 0.03448 0.05903 0.06406 0.06811 0.07319 0.07371 0.11459 0.13499 0.14425 0.15796 0.15991 0.15998 0.16000 0.16009 0.16011 0.16024 0.16027 0.16070 0.16108 0.16216 0.20805 0.21974 0.21999 0.22428 0.23201 0.23669 0.23913 0.24900 0.25729 0.26894 0.27129 0.31457 0.32764 0.32867 0.33240 0.33345 0.33540 0.33674 0.33855 0.33968 0.34216 0.34494 0.34917 0.34934 0.34966 0.35044 0.35352 0.35871 0.36396 0.37005 0.41135 0.41544 0.44523 0.45589 0.45805 0.47280 0.49396 0.50037 0.59743 0.61152 0.88445 RFO step: Lambda=-4.39812109D-08. 1 2 0.00063233 0.00000021 0.00000020 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 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.65478 2.83724 2.38213 2.77707 2.69999 2.69860 2.60366 2.86460 2.82958 2.07959 2.66161 2.07286 2.66497 2.06388 2.08560 2.09346 2.07897 2.67448 2.07021 2.67335 2.07076 2.07039 2.84858 2.08928 2.08100 2.56231 2.07456 2.07027 2.07397 2.01884 2.04737 2.18044 2.05492 2.20781 2.00249 2.07262 2.27878 2.00428 1.99989 2.11904 2.07395 2.09017 2.10815 2.09615 2.07814 1.93941 1.94688 1.92601 1.88366 1.90054 1.86498 2.12775 1.95067 2.20471 2.09423 2.09277 2.09616 2.10430 2.08712 2.09174 2.08531 2.09898 2.09882 1.93991 1.88021 1.81404 1.93527 1.95455 1.93519 2.15817 2.01938 2.10542 2.12164 2.12429 2.03724 -0.00050 -3.13113 -1.46955 0.65386 2.70810 -2.81834 0.29784 0.35643 -2.81058 3.14090 0.00797 -0.03143 3.11883 3.12959 0.02988 0.02131 -3.07840 0.04756 -3.06867 -3.11942 0.04754 0.58818 -1.51464 2.69826 -2.52712 1.65325 -0.41704 3.12485 -0.00518 -0.04001 3.11313 0.01805 -3.13127 -3.13229 0.00157 0.00200 -3.13109 3.10213 -0.03096 0.00616 3.13476 -3.12769 0.00092 -0.01609 3.13849 3.11698 -0.01163 -2.02600 1.13806 2.16621 -0.95292 -0.00550 -3.12463 -3.11194 0.02274 0.00613 3.14081 -0.00005 0.00011 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 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 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00047 0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00011 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00003 0.00003 0.00002 -0.00008 0.00001 0.00011 -0.00002 -0.00009 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00007 -0.00019 -0.00017 0.00020 0.00010 0.00010 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00007 0.00001 -0.00025 -0.00017 -0.00023 -0.00029 -0.00033 -0.00032 -0.00036 0.00007 0.00001 0.00009 0.00003 -0.00004 -0.00002 -0.00007 -0.00005 0.00007 0.00011 0.00006 0.00010 -0.00034 -0.00038 -0.00039 -0.00034 -0.00038 -0.00039 -0.00041 -0.00032 -0.00041 -0.00032 -0.00008 -0.00005 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00033 0.00044 0.00048 0.00059 0.00014 0.00024 0.00015 -0.00002 0.00004 -0.00013 -0.00008 0.00011 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 -0.00003 0.00001 0.00000 0.00002 -0.00009 0.00006 0.00003 0.00004 -0.00001 -0.00003 0.00006 -0.00002 -0.00015 -0.00014 -0.00017 0.00047 0.00062 0.00054 0.00069 -0.00003 0.00004 -0.00010 -0.00003 0.00001 0.00000 0.00008 0.00007 0.00005 -0.00010 0.00019 0.00004 -0.00060 -0.00063 -0.00057 -0.00075 -0.00078 -0.00072 0.00019 0.00010 0.00032 0.00023 0.00008 0.00004 0.00001 -0.00003 -0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00049 -0.00060 -0.00046 -0.00056 -0.00049 -0.00059 -0.00014 0.00010 -0.00003 0.00021 -0.00021 0.00059 0.00001 0.00005 -0.00001 -0.00001 -0.00005 -0.00002 0.00019 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00009 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00003 -0.00007 -0.00005 0.00007 0.00004 -0.00011 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00026 -0.00020 0.00021 0.00010 0.00011 -0.00013 0.00009 0.00004 0.00006 0.00002 -0.00007 -0.00001 0.00000 -0.00041 -0.00031 -0.00040 0.00018 0.00029 0.00022 0.00033 0.00003 0.00005 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00011 0.00001 0.00025 0.00015 -0.00094 -0.00101 -0.00097 -0.00108 -0.00115 -0.00111 -0.00022 -0.00022 -0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00016 -0.00016 0.00003 0.00003 -0.00035 -0.00035 0.00001 0.00008 0.00001 0.00008 2.65457 2.83782 2.38213 2.77713 2.69998 2.69860 2.60361 2.86458 2.82977 2.07959 2.66164 2.07286 2.66497 2.06389 2.08559 2.09347 2.07898 2.67447 2.07021 2.67336 2.07076 2.07039 2.84847 2.08925 2.08100 2.56233 2.07453 2.07028 2.07398 2.01875 2.04739 2.18042 2.05493 2.20784 2.00249 2.07259 2.27875 2.00428 1.99992 2.11904 2.07398 2.09014 2.10815 2.09615 2.07814 1.93946 1.94687 1.92605 1.88370 1.90047 1.86493 2.12782 1.95071 2.20460 2.09423 2.09275 2.09618 2.10430 2.08713 2.09172 2.08530 2.09901 2.09880 1.93991 1.87995 1.81384 1.93548 1.95465 1.93530 2.15804 2.01947 2.10546 2.12170 2.12430 2.03716 -0.00051 -3.13113 -1.46996 0.65355 2.70770 -2.81816 0.29812 0.35665 -2.81025 3.14093 0.00802 -0.03143 3.11884 3.12956 0.02986 0.02132 -3.07838 0.04767 -3.06866 -3.11916 0.04769 0.58724 -1.51564 2.69729 -2.52820 1.65210 -0.41815 3.12463 -0.00540 -0.04011 3.11304 0.01806 -3.13128 -3.13230 0.00155 0.00198 -3.13111 3.10211 -0.03098 0.00615 3.13475 -3.12768 0.00091 -0.01608 3.13851 3.11699 -0.01161 -2.02616 1.13790 2.16624 -0.95289 -0.00585 -3.12498 -3.11193 0.02283 0.00614 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000013 0.003076 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.077132e-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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 10 10 11 11 12 13 13 13 14 14 15 15 9 13 9 5 6 7 5 8 9 16 10 17 11 18 19 20 21 12 22 12 23 24 14 25 26 15 27 28 29 1.4048 1.5014 1.2606 1.4696 1.4288 1.428 1.3778 1.5159 1.4973 1.1005 1.4085 1.0969 1.4102 1.0922 1.1037 1.1078 1.1001 1.4153 1.0955 1.4147 1.0958 1.0956 1.5074 1.1056 1.1012 1.3559 1.0978 1.0955 1.0975 -DE/DX = -0.0001|-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 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 9 5 5 6 5 5 8 3 3 4 3 3 10 3 3 11 4 4 4 19 19 20 1 1 2 6 6 12 7 7 12 10 10 11 1 1 1 14 14 25 13 13 15 14 14 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 6 7 7 8 9 9 4 16 16 10 17 17 11 18 18 19 20 21 20 21 21 2 4 4 12 22 22 12 23 23 11 24 24 14 25 26 25 26 26 15 27 27 28 29 29 115.6712 117.3054 124.9301 117.7385 126.498 114.7342 118.7523 130.5643 114.8366 114.585 121.4118 118.8286 119.7578 120.7881 120.1004 119.0688 111.1202 111.548 110.3525 107.9259 108.893 106.8553 121.9109 111.7653 126.3205 119.9907 119.9068 120.101 120.5673 119.5833 119.8476 119.4793 120.2629 120.2536 111.1486 107.7281 103.9367 110.8827 111.9875 110.878 123.6538 115.702 120.6315 121.5612 121.7127 116.725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 6 6 7 7 5 5 7 7 5 5 6 6 8 8 9 9 5 5 5 9 9 9 5 5 8 8 3 3 17 17 3 3 18 18 6 6 22 22 7 7 23 23 1 1 25 25 26 26 13 13 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 9 9 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 2 4 14 25 26 4 16 4 16 10 17 10 17 11 18 11 18 3 16 3 16 19 20 21 19 20 21 1 2 1 2 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 15 27 15 27 15 27 28 29 28 -0.0287 -179.4003 -84.1993 37.4636 155.1625 -161.4789 17.0648 20.4221 -161.0342 179.9601 0.4568 -1.8008 178.6959 179.3123 1.7121 1.2209 -176.3793 2.725 -175.8216 -178.7294 2.724 33.7001 -86.7824 154.5987 -144.7932 94.7244 -23.8945 179.041 -0.2971 -2.2926 178.3694 1.0345 -179.4087 -179.4667 0.0901 0.1144 -179.3983 177.739 -1.7737 0.3527 179.6084 -179.2033 0.0525 -0.9217 179.8225 178.5897 -0.6661 -116.0812 65.2058 124.1149 -54.5981 -0.3152 -179.0282 -178.3011 1.303 0.3512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,8,14,12,10,11,6,7,13,5,4,3,9,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:29OO1C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s1s2s4;s6;s7;s10s11;s1;s13;s14;s5;s6;s7;s8;s8;s8;s10;s11;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259054 0.000000 4.861719 4.340333 0.000000 2.363254 2.435219 2.499969 0.000000 3.592363 2.870258 1.471868 1.343945 0.000000 5.842360 5.176495 1.404961 3.568987 2.483242 0.000000 5.437066 5.198418 1.403867 3.178537 2.500833 2.430529 0.000000 2.654292 3.698185 3.061867 1.488141 2.522115 4.123617 3.288866 0.000000 1.379273 1.211292 3.831432 1.493465 2.424977 4.790222 4.572271 2.540154 0.000000 7.097240 6.542865 2.424910 4.792174 3.766127 1.396689 2.799419 5.092954 6.107134 0.000000 6.771631 6.560572 2.424920 4.512345 3.778351 2.799783 1.397417 4.451266 5.940045 2.421713 0.000000 7.501321 7.138611 2.801143 5.177143 4.272795 2.424006 2.423762 5.231982 6.595190 1.399115 1.398334 0.000000 1.461157 2.697144 6.202172 3.730478 4.841302 7.129164 6.829244 4.106979 2.429681 8.434377 8.185866 8.903569 0.000000 2.398531 3.468643 6.823223 4.458006 5.503778 7.527256 7.626809 4.785574 3.266352 8.840000 8.927708 9.471546 1.496526 0.000000 3.664874 4.532856 8.122886 5.772021 6.780631 8.787473 8.946581 6.100723 4.517165 10.112270 10.253345 10.782417 2.484782 1.330150 0.000000 3.960055 2.559459 2.172286 2.124990 1.100736 2.835134 3.271184 3.511685 2.614554 4.157200 4.463921 4.821003 4.983238 5.613694 6.803746 0.000000 5.815602 4.971679 2.165734 3.743549 2.692540 1.088869 3.417776 4.489649 4.731814 2.159017 3.888651 3.410764 6.984216 7.207501 8.403418 2.765641 0.000000 5.069407 5.009445 2.163138 3.054571 2.719049 3.416933 1.088901 3.029720 4.330442 3.888312 2.161037 3.411336 6.429193 7.391010 8.696352 3.514752 4.317024 0.000000 3.715953 4.561978 2.691923 2.161554 2.711126 3.595451 2.767612 1.099240 3.475167 4.348049 3.701353 4.395290 5.166749 5.726122 7.040217 3.799736 4.107517 2.745043 0.000000 2.869480 4.066527 3.645959 2.144985 3.152745 4.872576 3.503417 1.100501 2.946338 5.746512 4.651327 5.657199 4.225288 5.150704 6.417103 4.091507 5.367241 2.906626 1.776469 0.000000 2.362753 3.919002 3.968736 2.151311 3.322121 4.849570 4.326766 1.102683 2.722417 5.838741 5.419141 6.086830 3.697658 4.131328 5.406899 4.209688 5.049007 4.122162 1.775381 1.765144 0.000000 7.918919 7.293924 3.411732 5.675347 4.638038 2.156411 3.888558 6.004626 6.922395 1.089141 3.408562 2.159899 9.215047 9.495486 10.730823 4.908204 2.484306 4.977452 5.245168 6.732615 6.656106 0.000000 7.394580 7.321369 3.411341 5.251510 4.655120 3.888814 2.156867 5.017098 6.658477 3.408774 1.089040 2.159403 8.807437 9.640728 10.966715 5.364866 4.977679 2.486894 4.273836 5.007988 5.993078 4.308068 0.000000 8.554693 8.226381 3.889500 6.246749 5.361128 3.409405 3.409622 6.212934 7.676347 2.160003 2.159740 1.088357 9.968050 10.521860 11.833348 5.888293 4.308405 4.309938 5.314379 6.596093 7.039759 2.487297 2.487594 0.000000 2.112784 2.297184 6.333178 3.986653 4.895682 7.265924 6.996862 4.670951 2.526874 8.609496 8.385936 9.106579 1.109285 2.177524 2.882673 4.813492 7.086676 6.586465 5.732669 4.755212 4.473952 9.389677 9.022180 10.188276 0.000000 2.007578 3.597070 6.805730 4.313873 5.522616 7.838937 7.248099 4.396344 3.187486 9.085946 8.586117 9.420185 1.106629 2.183050 2.871319 5.782398 7.805550 6.714840 5.470748 4.270332 3.945242 9.923603 9.097745 10.462153 1.820404 0.000000 2.443243 3.513579 6.291422 4.082648 5.074101 6.857375 7.178330 4.355063 3.145891 8.136379 8.411248 8.837496 2.187465 1.092873 2.128971 5.258895 6.484379 7.075009 5.167503 4.922610 3.621369 8.726561 9.179076 9.864049 2.923879 2.944048 0.000000 4.516789 5.323008 8.728345 6.479008 7.435339 9.262451 9.629750 6.777903 5.310580 10.567899 10.893412 11.320931 3.485101 2.122415 1.081319 7.447854 8.789924 9.465264 7.637419 7.197929 6.004123 11.104117 11.650764 12.352769 3.898382 3.893354 2.508602 0.000000 4.160754 4.934441 8.783030 6.376973 7.394733 9.539061 9.536237 6.730716 5.029464 10.879590 10.879755 11.493669 2.774320 2.133182 1.080500 7.369037 9.197824 9.192063 7.733062 6.905154 6.106003 11.545003 11.545420 12.557561 2.931667 2.905123 3.110398 1.801279 0.000000 2.0161009 0.2152145 0.2099279 -9.91815 -9.91317 -9.91074 -9.90818 -9.90805 -9.90760 -9.90745 -9.90732 -9.89371 -9.88622 -1.02465 -0.94179 -0.79411 -0.75375 -0.72690 -0.69222 -0.68405 -0.64530 -0.62684 -0.57330 -0.55373 -0.53466 -0.51447 -0.49426 -0.46299 -0.45257 -0.42519 -0.42091 -0.41148 -0.40895 -0.39850 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1.36058 1.39387 1.48906 1.66153 1.76948 22.28396 22.38458 22.43051 22.53438 22.55330 22.55813 22.57912 22.64132 22.65480 22.67913 22.69816 22.76128 22.79108 41.51867 41.56929 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|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|V|V|V|V|V|V -18.79799 -18.75257 -10.02047 -9.95500 -9.92295 -9.91815 -9.91317 -9.91074 -9.90818 -9.90805 -9.90760 -9.90745 -9.90732 -9.89371 -9.88622 -1.02465 -0.94179 -0.79411 -0.75375 -0.72690 -0.69222 -0.68405 -0.64530 -0.62684 -0.57330 -0.55373 -0.53466 -0.51447 -0.49426 -0.46299 -0.45257 -0.42519 -0.42091 -0.41148 -0.40895 -0.39850 -0.38883 -0.38482 -0.38088 -0.36986 -0.35578 -0.34960 -0.33522 -0.32773 -0.31869 -0.30833 -0.30738 -0.29638 -0.25794 -0.24771 -0.23387 -0.23293 -0.22799 -0.21690 -0.08017 -0.04054 -0.03169 -0.03002 0.03915 0.05601 0.09293 0.09594 0.10458 0.11207 0.12298 0.12938 0.13635 0.13861 0.14167 0.14591 0.15175 0.15852 0.17059 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AuxInfo=1/0/N:15,8,14,12,10,11,6,7,13,5,4,3,9,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:29OO1C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s1s2s4;s6;s7;s10s11;s1;s13;s14;s5;s6;s7;s8;s8;s8;s10;s11;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331272 0.000000 4.980968 4.281764 0.000000 2.403262 2.463134 2.586763 0.000000 3.642240 2.830307 1.469564 1.377795 0.000000 6.100932 4.967530 1.428775 3.788620 2.475358 0.000000 5.530736 5.335506 1.428039 3.209713 2.569461 2.445404 0.000000 2.748063 3.786284 3.237182 1.515881 2.584717 4.605027 3.216252 0.000000 1.404848 1.260567 3.859150 1.497349 2.422141 4.846113 4.661601 2.592993 0.000000 7.398681 6.371058 2.474433 5.028039 3.786536 1.408466 2.828451 5.609009 6.195425 0.000000 6.936085 6.660178 2.467741 4.606222 3.845313 2.815521 1.410242 4.538913 6.051146 2.444358 0.000000 7.764731 7.109780 2.860653 5.365031 4.327848 2.445320 2.453416 5.586666 6.711866 1.415276 1.414679 0.000000 1.501402 2.736290 6.298841 3.787208 4.880119 7.300795 6.964123 4.246566 2.460748 8.653914 8.371941 9.133456 0.000000 2.481847 3.264787 6.900123 4.499440 5.491150 7.759873 7.682452 4.990483 3.203558 9.121021 9.056965 9.707742 1.507405 0.000000 3.530889 4.617700 8.080847 5.646420 6.715445 8.973598 8.775549 5.899058 4.459163 10.307067 10.137834 10.840152 2.525103 1.355916 0.000000 3.876257 2.360888 2.174677 2.090690 1.100471 2.622737 3.484131 3.522989 2.488837 4.024406 4.628387 4.852496 4.858079 5.371222 6.667839 0.000000 6.105999 4.614597 2.180831 3.997408 2.654345 1.096910 3.438938 5.074865 4.760723 2.172698 3.912385 3.438192 7.145720 7.486409 8.729554 2.344615 0.000000 5.079122 5.316984 2.190088 2.993099 2.829361 3.442480 1.092160 2.577849 4.448228 3.919781 2.162925 3.434524 6.549042 7.376367 8.399536 3.868830 4.351449 0.000000 3.732630 4.558502 3.000849 2.172924 2.803383 4.299359 2.739162 1.103653 3.453796 5.118336 3.902670 4.960017 5.218175 5.786934 6.637852 3.840245 4.907103 2.182500 0.000000 3.189389 4.325485 3.596834 2.181446 3.111325 5.023647 3.280885 1.107814 3.161227 5.926163 4.542125 5.732970 4.621816 5.607148 6.499072 4.057294 5.596847 2.391988 1.788275 0.000000 2.305210 3.924257 4.243150 2.160609 3.426687 5.554330 4.283110 1.100141 2.677528 6.598519 5.572757 6.610855 3.704707 4.334540 5.071076 4.220229 5.924278 3.626442 1.792948 1.773226 0.000000 8.267564 7.037712 3.462782 5.946105 4.648363 2.173143 3.923940 6.627847 7.006441 1.095508 3.439386 2.181358 9.452718 9.838866 11.036574 4.693464 2.499111 5.015168 6.143418 6.988329 7.588705 0.000000 7.524880 7.501377 3.456185 5.307523 4.736008 3.911179 2.171494 4.966725 6.782037 3.437972 1.095797 2.178335 8.993789 9.738189 10.760012 5.598475 5.007978 2.482036 4.277446 4.806855 5.954579 4.346374 0.000000 8.843370 8.199200 3.956254 6.447745 5.423258 3.439329 3.445500 6.593170 7.805807 2.183173 2.182534 1.095604 10.222607 10.790073 11.909062 5.924119 4.344342 4.335858 5.906910 6.694636 7.606635 2.516853 2.512075 0.000000 2.118364 2.403932 6.337117 4.003351 4.888226 7.236019 7.114632 4.743105 2.565452 8.614474 8.511532 9.187012 1.105598 2.163965 3.269046 4.671191 6.986649 6.784003 5.748684 5.029732 4.418266 9.358110 9.191976 10.280095 0.000000 2.064782 3.739090 7.002380 4.439895 5.644608 8.110017 7.499698 4.594687 3.292943 9.424233 8.904586 9.783395 1.101220 2.174389 2.673291 5.748689 8.049978 6.945433 5.599420 4.788877 3.928147 10.279691 9.423831 10.858943 1.817367 0.000000 2.855554 2.870435 6.540266 4.373747 5.144848 7.232597 7.477381 5.108406 3.095348 8.601282 8.809919 9.315173 2.216492 1.097809 2.135546 4.870838 6.839990 7.326399 5.802436 5.852500 4.605669 9.232012 9.580643 10.390125 2.552389 3.127463 0.000000 4.441662 5.275395 8.677031 6.364849 7.344151 9.468943 9.432439 6.653701 5.220448 10.787101 10.758600 11.382306 3.525758 2.143297 1.095539 7.239995 9.157852 9.128183 7.287638 7.352724 5.825984 11.455351 11.413919 12.436294 4.184580 3.766345 2.488713 0.000000 3.812745 5.275571 8.621328 6.092795 7.275589 9.624553 9.183498 6.142495 4.965675 10.939960 10.556625 11.368316 2.786866 2.146510 1.097500 7.330248 9.468249 8.689029 6.928595 6.601770 5.232172 11.731265 11.094807 12.433258 3.592887 2.474387 3.120707 1.867118 0.000000 1.9533942 0.2127470 0.2004217 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6168 LenP2D= 20345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 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= 171 171 171 171 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.027558032443 -653.046169246799 -0.018611214355 -653.202793895074 -0.156624648275 -652.762232155709 0.440561739365 -653.284747108895 -0.522514953186 -653.320432345853 -0.035685236958 -653.322159511605 -0.001727165752 -653.322219284930 -0.000059773325 -653.322232552964 -0.000013268034 -653.322234879488 -0.000002326524 -653.322255757475 -0.000020877987 -653.322255752639 0.000000004837 -653.322255869307 -0.000000116668 -653.322255897497 -0.000000028191 -653.322255909550 -0.000000012052 -653.322255909852 -0.000000000302 -653.322255909875 -0.000000000023 -653.322255909881 -0.000000000006 -653.322255910 18 6.508322076741e+02 -3.302096414751e+03 1.108128669698e+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. 2.38265050e-01 -7.00440467e-01 -7.42338105e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 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 0.001878738 -0.019218835 -0.005683428 -0.010501597 0.069024212 0.010371410 -0.009999948 0.002404340 -0.000623850 -0.019400566 -0.002010779 -0.005338181 0.014748159 0.017363574 0.007394935 0.000132168 0.004348265 0.004743474 -0.000829165 -0.003484437 -0.005892182 0.003550846 -0.017179993 0.001465212 0.019694607 -0.043895070 -0.005424485 0.004742123 0.001173563 0.009928319 0.005179041 -0.003980855 -0.008902192 0.010357275 -0.002805133 0.000896927 0.000191645 -0.000448863 -0.013374512 0.012671553 -0.000662611 -0.002562535 -0.021337319 -0.000199119 0.010853835 -0.006287562 -0.001854295 0.000895721 -0.002875094 0.001891481 0.003260804 -0.002389982 0.000114670 -0.003575664 0.003351739 0.001100315 -0.000171769 -0.001162395 -0.001290997 -0.003702216 -0.000834938 0.001115309 -0.000860720 0.002227269 0.000340484 0.004020608 0.002423814 -0.001575736 -0.003670501 0.004897389 -0.001182161 0.000411995 -0.000256184 -0.002483133 0.000526656 -0.005257989 0.003585114 0.002041890 -0.000209457 -0.001232845 0.004004202 -0.000625703 -0.003459814 0.010606221 -0.004078469 0.004503349 -0.011639974 0.069024212 0.011270212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.340277591285 -653.340301828179 -0.000024236894 -653.340304908717 -0.000003080538 -653.340300816379 0.000004092338 -653.340305451006 -0.000004634627 -653.340305526921 -0.000000075915 -653.340305571137 -0.000000044216 -653.340305577909 -0.000000006772 -653.340305578225 -0.000000000316 -653.340305578265 -0.000000000040 -653.340305578249 0.000000000016 -653.340305578 11 6.500081850191e+02 -3.276769024696e+03 1.095992019848e+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 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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13243 0.85923 0.95168 0.90983 0.97647 1.20660 1.22173 0.17908 0.40530 0.43569 1.13252 0.85918 0.97313 0.85883 1.28977 1.04154 1.04796 0.44390 0.27049 0.34915 1.17438 0.81393 0.75805 0.42305 0.90669 0.82335 0.86657 -0.11389 0.03578 -0.11502 1.17440 0.81392 0.75114 0.44156 0.88412 0.86511 0.82341 -0.00877 -0.05435 0.12044 1.17441 0.81388 0.75424 0.60640 0.91164 0.88138 0.80385 0.00704 0.17780 0.21382 1.17441 0.81402 0.75480 0.55691 0.91982 0.81967 0.86302 0.08230 0.22066 0.17855 1.17439 0.81399 0.75386 0.56274 0.92293 0.80784 0.87718 0.05658 0.20220 0.18681 1.17417 0.81428 0.72120 0.73954 0.95652 0.87651 0.90472 0.25130 0.17462 0.20034 1.17463 0.81385 0.80234 0.27038 0.86962 0.81408 0.75869 0.07702 0.10579 0.14292 1.17441 0.81414 0.75457 0.53350 0.91812 0.81707 0.87132 0.04092 0.16610 0.14933 1.17441 0.81412 0.75482 0.52877 0.91528 0.81825 0.87209 0.01834 0.21144 0.13690 1.17443 0.81415 0.75712 0.53393 0.93528 0.80717 0.85478 0.14983 0.14680 0.06057 1.17442 0.81413 0.75057 0.65614 0.71163 0.94449 0.93352 0.06679 0.17808 0.13625 1.17449 0.81421 0.76663 0.42677 0.87354 0.79969 0.90351 0.08722 0.14553 0.04107 1.17448 0.81429 0.75889 0.57807 0.87476 0.78761 0.93801 0.15962 0.22258 0.24442 0.50883 0.23426 0.51535 0.24726 0.51881 0.22767 0.50912 0.25531 0.50672 0.26321 0.50686 0.22306 0.51576 0.25372 0.51587 0.25573 0.51556 0.25219 0.50667 0.25380 0.51420 0.26659 0.51254 0.23234 0.51230 0.26610 0.51252 0.27030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278048 -0.266451 0.427123 0.189021 -0.344464 -0.384144 -0.358513 -0.813209 0.170691 -0.239488 -0.244431 -0.234056 -0.366005 -0.032654 -0.552727 0.256908 0.237394 0.253516 0.235571 0.230077 0.270074 0.230522 0.228397 0.232244 0.239532 0.219210 0.255124 0.221605 0.217180 0.00000 3.49524250e-01 -5.98472950e-01 -2.98790717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8884 -1.5212 -0.7595 1.9183 -69.5871 -92.4562 -84.4922 2.1690 3.3930 2.9945 12.5914 -10.2777 -2.3137 2.1690 3.3930 2.9945 18.1761 18.1010 -17.6702 13.5974 -18.5867 -3.3524 4.9648 8.9494 -12.1369 22.4572 -5540.9232 -470.5337 -443.5885 88.2283 6.6921 19.3977 -96.5825 -88.1444 -81.4377 -1159.8007 -1039.0026 -144.9019 1.2379 -20.9552 24.5628 0 -653.3403056 4.569E-9 2.645E-5 9.3614006,-7.641216,-1.7201846,1.6125615,2.5226004,2.2263619 C01 [X(C13H14O2)] 0.3495243 -0.5984729 -0.2987907 @ 0.000142247 -0.000010493 0.000002850 0.000007803 0.000003126 0.000003257 0.000008509 -0.000006357 -0.000013690 0.000057105 -0.000016782 0.000002646 -0.000024690 -0.000001165 0.000003072 -0.000003740 -0.000001090 0.000001900 -0.000010438 0.000004928 0.000005668 -0.000002672 0.000010822 0.000002012 -0.000088777 -0.000010219 -0.000031408 0.000005420 -0.000002746 -0.000000132 0.000003466 -0.000000239 -0.000000794 0.000001486 -0.000002483 0.000000613 -0.000143391 0.000041762 0.000046435 0.000029081 0.000021544 0.000005245 -0.000003062 0.000002970 -0.000006105 0.000002977 -0.000001646 0.000002022 0.000002180 -0.000003218 0.000002475 0.000001831 -0.000002746 -0.000002186 -0.000000569 -0.000003805 -0.000004000 -0.000001703 0.000004532 -0.000002116 0.000005548 -0.000003231 -0.000000831 -0.000000146 -0.000002396 0.000001571 -0.000000815 -0.000000924 -0.000001798 0.000000445 -0.000003029 -0.000002334 0.000016016 -0.000001645 -0.000004875 0.000010499 -0.000003053 -0.000001405 -0.000004398 -0.000007189 -0.000004114 -0.000007004 -0.000003076 -0.000002499 -0.000003205 -0.000002153 -0.000001481 188.13789999999995 AuxInfo=1/0/N:15,8,14,12,10,11,6,7,13,5,4,3,9,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:29OO1C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s1s2s4;s6;s7;s10s11;s1;s13;s14;s5;s6;s7;s8;s8;s8;s10;s11;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250113 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,8,14,12,10,11,6,7,13,5,4,3,9,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:29OO1C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s1s2s4;s6;s7;s10s11;s1;s13;s14;s5;s6;s7;s8;s8;s8;s10;s11;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10795.inp" -scrdir="/scratch/" chk=000250113-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 000250113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000182 0.000049 0.148334 0.032175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.247862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.4284938544 178 416 178 54 54 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 0 188.13789999999995 AuxInfo=1/0/N:15,8,14,12,10,11,6,7,13,5,4,3,9,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:29OO1C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s1s2s4;s6;s7;s10s11;s1;s13;s14;s5;s6;s7;s8;s8;s8;s10;s11;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331272 0.000000 4.980968 4.281764 0.000000 2.403262 2.463134 2.586763 0.000000 3.642241 2.830307 1.469564 1.377796 0.000000 6.100932 4.967529 1.428774 3.788620 2.475358 0.000000 5.530737 5.335506 1.428039 3.209713 2.569462 2.445404 0.000000 2.748063 3.786283 3.237183 1.515881 2.584718 4.605028 3.216253 0.000000 1.404850 1.260566 3.859150 1.497349 2.422141 4.846113 4.661601 2.592993 0.000000 7.398682 6.371058 2.474432 5.028039 3.786535 1.408465 2.828450 5.609009 6.195424 0.000000 6.936086 6.660178 2.467742 4.606222 3.845313 2.815521 1.410242 4.538914 6.051146 2.444357 0.000000 7.764731 7.109780 2.860653 5.365032 4.327848 2.445320 2.453416 5.586666 6.711866 1.415276 1.414678 0.000000 1.501402 2.736290 6.298842 3.787208 4.880120 7.300795 6.964123 4.246566 2.460748 8.653914 8.371942 9.133456 0.000000 2.481847 3.264787 6.900123 4.499440 5.491150 7.759872 7.682452 4.990483 3.203558 9.121021 9.056965 9.707742 1.507405 0.000000 3.530889 4.617700 8.080848 5.646421 6.715446 8.973599 8.775550 5.899058 4.459164 10.307067 10.137835 10.840153 2.525104 1.355917 0.000000 3.876258 2.360888 2.174677 2.090691 1.100470 2.622737 3.484131 3.522990 2.488836 4.024406 4.628387 4.852496 4.858079 5.371222 6.667840 0.000000 6.106000 4.614597 2.180831 3.997409 2.654345 1.096909 3.438937 5.074866 4.760722 2.172698 3.912385 3.438192 7.145720 7.486408 8.729554 2.344615 0.000000 5.079123 5.316984 2.190089 2.993100 2.829362 3.442481 1.092160 2.577850 4.448228 3.919781 2.162925 3.434524 6.549043 7.376367 8.399537 3.868830 4.351449 0.000000 3.732630 4.558502 3.000849 2.172923 2.803383 4.299359 2.739162 1.103653 3.453796 5.118335 3.902670 4.960017 5.218175 5.786934 6.637853 3.840245 4.907102 2.182501 0.000000 3.189389 4.325485 3.596835 2.181445 3.111325 5.023646 3.280885 1.107814 3.161227 5.926163 4.542125 5.732970 4.621816 5.607148 6.499073 4.057294 5.596846 2.391988 1.788275 0.000000 2.305210 3.924256 4.243150 2.160608 3.426687 5.554330 4.283110 1.100141 2.677528 6.598519 5.572757 6.610855 3.704707 4.334540 5.071076 4.220230 5.924278 3.626443 1.792949 1.773226 0.000000 8.267565 7.037712 3.462781 5.946105 4.648363 2.173143 3.923940 6.627847 7.006441 1.095509 3.439386 2.181359 9.452717 9.838865 11.036574 4.693464 2.499110 5.015169 6.143418 6.988329 7.588706 0.000000 7.524880 7.501377 3.456185 5.307523 4.736008 3.911179 2.171494 4.966725 6.782037 3.437971 1.095797 2.178334 8.993789 9.738189 10.760012 5.598474 5.007978 2.482036 4.277446 4.806855 5.954579 4.346374 0.000000 8.843370 8.199199 3.956253 6.447744 5.423257 3.439328 3.445499 6.593170 7.805806 2.183173 2.182534 1.095603 10.222606 10.790072 11.909062 5.924118 4.344341 4.335857 5.906909 6.694635 7.606635 2.516853 2.512074 0.000000 2.118364 2.403933 6.337117 4.003352 4.888227 7.236019 7.114632 4.743106 2.565453 8.614474 8.511532 9.187013 1.105599 2.163965 3.269047 4.671191 6.986649 6.784004 5.748684 5.029732 4.418266 9.358110 9.191977 10.280094 0.000000 2.064782 3.739090 7.002381 4.439896 5.644609 8.110017 7.499699 4.594687 3.292944 9.424233 8.904587 9.783396 1.101221 2.174390 2.673291 5.748689 8.049978 6.945434 5.599421 4.788878 3.928148 10.279691 9.423832 10.858943 1.817367 0.000000 2.855554 2.870435 6.540266 4.373747 5.144848 7.232596 7.477381 5.108406 3.095348 8.601282 8.809919 9.315173 2.216492 1.097809 2.135547 4.870839 6.839990 7.326400 5.802436 5.852500 4.605669 9.232011 9.580643 10.390124 2.552390 3.127463 0.000000 4.441661 5.275395 8.677031 6.364849 7.344151 9.468943 9.432439 6.653701 5.220448 10.787101 10.758600 11.382306 3.525758 2.143297 1.095540 7.239995 9.157852 9.128184 7.287638 7.352724 5.825984 11.455350 11.413919 12.436293 4.184581 3.766345 2.488713 0.000000 3.812745 5.275571 8.621328 6.092796 7.275590 9.624553 9.183499 6.142495 4.965676 10.939960 10.556626 11.368317 2.786867 2.146511 1.097499 7.330249 9.468249 8.689030 6.928595 6.601770 5.232172 11.731266 11.094807 12.433258 3.592887 2.474387 3.120708 1.867118 0.000000 C13H14O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,8,14,12,10,11,6,7,13,5,4,3,9,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.1/rA:29OO1C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s1s2s4;s6;s7;s10s11;s1;s13;s14;s5;s6;s7;s8;s8;s8;s10;s11;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9533942 0.2127470 0.2004217 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= 6168 LenP2D= 20345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 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= 171 171 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.064867739587 -653.150350430058 -0.085482690471 -653.175974755847 -0.025624325789 -652.847957272289 0.328017483558 -653.315350318940 -0.467393046651 -653.336542557466 -0.021192238526 -653.340025937264 -0.003483379798 -653.340200609690 -0.000174672427 -653.340219646244 -0.000019036553 -653.340223381157 -0.000003734913 -653.340353690218 -0.000130309061 -653.340353850807 -0.000000160589 -653.340353901540 -0.000000050733 -653.340353972746 -0.000000071206 -653.340353987632 -0.000000014886 -653.340353988621 -0.000000000989 -653.340353988739 -0.000000000118 -653.340353988740 0.000000000000 -653.340353989 18 6.500079468957e+02 -3.276768388293e+03 1.095991593554e+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=129782569. 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= 7.44D-15 1.11D-09 XBig12= 7.31D+02 2.29D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.46D+02 2.75D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 6.95D-01 7.60D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 2.02D-04 1.60D-03. 56 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 2.90D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 4.41D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 1.00D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.860 14.156 135.107 -1.769 -3.475 81.256 482.336 38.854 285.889 -11.786 -3.922 129.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.600S 2018-02-10T21:32:16.000+01:00 -18.80120 -18.75063 -10.02119 -9.95621 -9.92817 -9.92738 -9.91679 -9.91644 -9.91504 -9.91473 -9.91451 -9.91433 -9.91320 -9.90482 -9.89226 -0.99826 -0.91966 -0.78824 -0.74545 -0.72078 -0.69103 -0.68280 -0.63763 -0.62812 -0.57499 -0.55402 -0.53727 -0.51146 -0.48261 -0.45594 -0.44811 -0.43133 -0.41860 -0.41059 -0.40459 -0.39413 -0.38387 -0.38166 -0.37897 -0.35680 -0.34882 -0.34091 -0.33815 -0.33033 -0.32327 -0.30964 -0.30466 -0.30067 -0.26738 -0.25258 -0.23841 -0.23512 -0.22244 -0.20800 -0.09581 -0.04568 -0.04212 -0.02555 0.03507 0.06506 0.08923 0.09296 0.10459 0.10933 0.11566 0.12096 0.12499 0.13001 0.13229 0.14358 0.14841 0.15304 0.16367 0.16956 0.17625 0.19464 0.19818 0.20879 0.21739 0.22633 0.23034 0.24326 0.24586 0.26031 0.26376 0.26810 0.27352 0.27748 0.28713 0.29833 0.30296 0.31566 0.32078 0.32250 0.33340 0.33755 0.34736 0.35120 0.35826 0.36449 0.36775 0.37739 0.38597 0.38873 0.39117 0.40812 0.41166 0.42350 0.43099 0.43209 0.44947 0.46034 0.47599 0.48522 0.49820 0.50943 0.52181 0.52972 0.54487 0.56200 0.57537 0.58635 0.59560 0.61644 0.63071 0.66341 0.68003 0.72271 0.73047 0.73440 0.77351 0.80091 0.81481 0.84409 0.86395 0.89299 0.90165 0.91806 0.91948 0.95119 0.96088 0.96631 0.97612 1.03368 1.04441 1.06744 1.09026 1.10158 1.11708 1.12157 1.15646 1.17302 1.17726 1.19251 1.24371 1.27022 1.28125 1.33179 1.38644 1.39659 1.48819 1.69528 1.76715 22.27662 22.37360 22.44864 22.52163 22.54391 22.55807 22.58874 22.62896 22.65984 22.67632 22.68031 22.76075 22.77437 41.52509 41.56132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.277948 -0.266409 0.427120 0.188824 -0.344357 -0.384065 -0.358519 -0.813139 0.170597 -0.239531 -0.244433 -0.234018 -0.366038 -0.032669 -0.552676 0.256882 0.237363 0.253498 0.235558 0.230076 0.270084 0.230547 0.228397 0.232204 0.239538 0.219221 0.255119 0.221605 0.217170 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 O C C C C C C C C C C C C C -0.277948 -0.266409 0.427120 0.188824 -0.087475 -0.146702 -0.105022 -0.077421 0.170597 -0.008984 -0.016036 -0.001814 0.092721 0.222450 -0.113901 0.00000 -3.45233009e-01 6.38571253e-01 2.06401975e-01 2.80860494e+02 1.41559491e+01 1.35107348e+02 -1.76859662e+00 -3.47549292e+00 8.12562689e+01 0.0005 0.0009 0.0009 3.2665 7.0492 13.5633 28.6732 31.0846 41.7999 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 28.3959 30.9668 41.7579 68.7988 93.6662 106.2789 121.6662 186.8022 213.9489 256.3017 275.6581 294.5304 321.7925 355.4250 408.6253 435.9454 445.9632 506.5475 526.6718 561.8226 615.0376 653.4397 693.5655 700.4496 704.0850 765.7696 780.5220 813.5218 849.8415 897.2694 918.7531 933.6012 959.8269 961.2287 968.2870 979.9351 987.2089 998.0684 1003.8686 1019.6429 1030.4443 1042.2865 1071.2177 1088.8775 1157.6895 1173.8601 1194.2940 1198.4240 1252.1658 1252.7377 1279.7971 1324.9902 1345.7266 1368.5083 1393.8135 1404.4300 1427.7396 1437.9120 1447.7739 1473.7394 1479.8924 1484.3963 1578.2791 1582.5973 1609.7271 1638.4845 1660.2817 2977.6871 3018.7058 3062.8173 3090.5552 3095.4673 3105.9363 3116.6588 3122.6931 3129.6808 3131.1717 3145.2501 3162.7046 3184.6165 3200.3510 3.9871 3.4606 4.4077 3.8240 5.0746 2.7108 3.1429 1.8285 2.3093 5.0655 3.2721 4.7551 2.8292 2.4849 2.7771 3.5196 2.3132 4.7424 2.5755 4.1025 6.3767 2.2384 3.4891 1.7800 4.5788 2.3548 3.2189 4.5585 1.2494 3.0672 1.3707 1.7763 1.4206 1.4897 2.0683 1.4357 4.9503 1.3614 2.0873 1.2135 1.9644 1.4843 2.9283 1.6914 2.0646 1.0715 1.2494 1.8217 3.4878 1.1477 1.2469 1.4612 1.2373 2.6212 1.8723 1.4753 1.1558 2.1900 1.1480 1.0744 1.1805 1.8670 5.6778 8.6122 6.0338 7.3542 4.6009 1.0429 1.0601 1.0924 1.0609 1.0878 1.1026 1.0973 1.0865 1.0966 1.0879 1.0937 1.0992 1.0948 1.1143 0.0019 0.0020 0.0045 0.0107 0.0262 0.0180 0.0274 0.0376 0.0623 0.1961 0.1465 0.2430 0.1726 0.1849 0.2732 0.3941 0.2711 0.7169 0.4209 0.7630 1.4212 0.5631 0.9889 0.5146 1.3374 0.8136 1.1554 1.7775 0.5316 1.4549 0.6817 0.9122 0.7711 0.8110 1.1426 0.8123 2.8425 0.7990 1.2394 0.7433 1.2289 0.9501 1.9798 1.1815 1.6303 0.8699 1.0500 1.5415 3.2220 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