Gaussian 09 GINC-KIMIK2031 CBGUSER 000245131 EM64L-G09RevD.01 1-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 172.13849999999996 0 1 AuxInfo=1/0/N:10,11,14,12,13,8,9,3,7,5,6,2,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;;s5s7;s6s7;s3;s3;s5;s6;s7;s3;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26157.inp" -scrdir="/scratch/" chk=000245131.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245131 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 1 2 2 2 3 3 3 3 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 4 5 6 4 10 11 15 8 12 9 13 8 9 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.2453 1.5089 1.4335 1.4285 1.5412 1.5586 1.5444 1.1043 1.4132 1.5204 1.4159 1.5241 1.4168 1.4138 1.5183 1.0974 1.0977 1.1047 1.1057 1.1051 1.1052 1.1037 1.1057 1.1037 1.1055 1.1034 1.1033 1.1039 1.1074 1.1039 1.1075 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 4 4 4 10 10 11 1 1 2 2 2 8 2 2 9 8 8 9 5 5 7 6 6 7 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 6 10 11 15 11 15 15 2 3 3 8 12 12 9 13 13 9 14 14 7 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.0405 120.8887 120.0524 106.6892 111.815 109.1795 111.1403 107.5427 110.3129 121.0117 119.7136 119.0132 118.795 122.0474 119.155 118.9879 122.6561 118.3133 118.0377 120.8499 121.0903 122.0933 118.7539 119.1504 121.9781 118.7727 119.2474 110.2318 111.7041 109.812 108.5967 108.4368 107.9715 110.5649 110.0015 111.5801 108.7762 108.0626 107.7601 110.8549 112.183 110.6183 106.2516 108.6806 108.0797 112.4356 110.269 111.8322 107.5451 107.5265 106.9773 111.5784 111.0047 111.4527 107.3932 108.1036 107.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 6 6 4 4 6 6 4 4 5 5 10 10 11 11 15 15 4 4 4 11 11 11 15 15 15 4 4 4 10 10 10 15 15 15 2 2 12 12 2 2 2 8 8 8 2 2 13 13 2 2 2 9 9 9 9 9 14 14 8 8 14 14 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 14 1 3 1 3 8 12 8 12 9 13 9 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 16 7 16 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 29 5 16 5 16 6 17 6 17 30 31 32 30 31 32 51.8642 -122.2449 -126.5753 59.3156 178.8254 -0.5895 -2.7218 177.8633 179.8122 2.232 1.3884 -176.1917 -80.4424 93.7446 41.2636 -144.5493 163.6163 -22.1966 62.6344 -58.1965 -177.9569 -59.4978 179.6713 59.9109 179.666 58.8351 -60.9253 -173.2844 -53.1248 66.4166 -54.1782 65.9814 -174.4772 65.0133 -174.8271 -55.2857 2.1333 -178.4319 -178.4346 1.0002 -68.339 50.2648 171.0281 112.2482 -129.1481 -8.3848 0.6204 -178.8968 178.3063 -1.2109 30.0255 150.0357 -91.0654 -147.5702 -27.56 91.3389 -0.1807 -179.6134 178.1268 -1.3059 -1.2294 178.2855 -179.5326 -0.0177 159.2217 -81.03 38.2616 -22.5228 97.2255 -143.4829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6843 LenP2D= 22930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.78D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00249 0.00407 0.00470 0.00505 0.01004 0.01237 0.01301 0.01409 0.01556 0.01807 0.01884 0.01891 0.01897 0.02102 0.03747 0.04084 0.04704 0.05414 0.05422 0.05538 0.05605 0.05774 0.06850 0.06969 0.06980 0.07080 0.07087 0.07100 0.15826 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16027 0.16032 0.16059 0.16269 0.17686 0.20460 0.23481 0.23580 0.24952 0.24989 0.25004 0.25178 0.25695 0.26958 0.27335 0.28407 0.29911 0.30244 0.30315 0.30529 0.32401 0.32867 0.32898 0.33062 0.33066 0.33094 0.33118 0.33125 0.33166 0.33170 0.33253 0.33259 0.33282 0.33286 0.33308 0.33317 0.33942 0.33969 0.34742 0.39024 0.41120 0.42144 0.43200 0.43347 0.45113 0.63127 RFO step: Lambda=-9.97037590D-07. 1 2 3 0.00264288 0.00000343 0.00000000 0.00000313 0.00000212 0.00000212 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 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.39056 2.85576 2.70801 2.69851 2.91574 2.94517 2.91807 2.08706 2.67084 2.87349 2.67614 2.88014 2.67732 2.67139 2.86937 2.07389 2.07439 2.08783 2.08940 2.08831 2.08843 2.08578 2.08950 2.08578 2.08918 2.08503 2.08507 2.08610 2.09274 2.08597 2.09285 2.08765 2.07749 2.10997 2.09540 1.86238 1.95157 1.90509 1.94036 1.87657 1.92524 2.11351 2.09263 2.07235 2.07352 2.12945 2.08018 2.07686 2.14015 2.06546 2.06005 2.10922 2.11353 2.13082 2.07276 2.07956 2.12876 2.07314 2.08125 1.92411 1.94963 1.91669 1.89547 1.89217 1.88441 1.92980 1.92006 1.94723 1.89851 1.88621 1.88056 1.93494 1.95783 1.93081 1.85474 1.89663 1.88606 1.96236 1.92463 1.95180 1.87701 1.87667 1.86712 1.94740 1.93748 1.94522 1.87447 1.88667 1.86912 0.90616 -2.13131 -2.20815 1.03757 3.12156 -0.01072 -0.04709 3.10382 3.13810 0.03802 0.02407 -3.07600 -1.41639 1.62235 0.70872 -2.53572 2.84378 -0.40067 1.09670 -1.01248 -3.10272 -1.03550 3.13851 1.04827 3.13871 1.02953 -1.06071 -3.02296 -0.92561 1.16050 -0.94337 1.15398 -3.04310 1.13674 -3.04910 -0.96299 0.03668 -3.11471 -3.11396 0.01784 -1.18576 0.88466 2.99204 1.96518 -2.24759 -0.14021 0.01085 -3.12253 3.11271 -0.02066 0.52094 2.61554 -1.59243 -2.57939 -0.48479 1.59042 -0.00273 -3.13450 3.10953 -0.02224 -0.02159 3.11175 -3.13378 -0.00044 2.78862 -1.40438 0.67759 -0.38321 1.70698 -2.49424 0.00053 0.00012 0.00011 0.00021 0.00003 0.00002 0.00003 -0.00006 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00010 0.00021 -0.00011 -0.00004 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00016 0.00017 0.00004 0.00004 -0.00008 0.00001 0.00021 -0.00022 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00005 0.00009 0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00062 0.00003 0.00005 0.00006 -0.00011 -0.00003 0.00008 -0.00012 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00017 0.00016 0.00001 -0.00010 -0.00002 -0.00032 0.00007 0.00020 0.00017 0.00006 -0.00017 0.00031 0.00002 0.00007 -0.00009 -0.00007 0.00023 -0.00018 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00005 -0.00006 0.00001 0.00009 0.00000 -0.00007 -0.00001 -0.00001 0.00000 0.00006 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00400 0.00230 0.00408 0.00238 -0.00056 -0.00013 -0.00065 -0.00022 0.00038 0.00099 0.00047 0.00108 -0.00092 0.00077 -0.00092 0.00078 -0.00094 0.00076 0.00049 0.00044 0.00048 0.00054 0.00050 0.00054 0.00016 0.00011 0.00016 -0.00002 -0.00004 -0.00005 -0.00012 -0.00014 -0.00015 0.00028 0.00026 0.00025 0.00046 0.00027 0.00004 -0.00014 -0.00050 -0.00051 -0.00051 -0.00007 -0.00009 -0.00008 -0.00010 0.00010 -0.00067 -0.00047 -0.00027 -0.00025 -0.00031 0.00033 0.00035 0.00029 -0.00009 0.00009 -0.00032 -0.00013 -0.00009 -0.00029 0.00013 -0.00006 -0.00025 -0.00026 -0.00025 -0.00048 -0.00049 -0.00048 0.00014 -0.00012 0.00010 0.00012 -0.00013 0.00011 -0.00004 0.00011 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00009 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00006 0.00000 0.00002 -0.00005 0.00005 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00018 -0.00002 -0.00015 -0.00003 0.00008 0.00054 -0.00014 -0.00030 -0.00016 -0.00010 -0.00013 0.00023 0.00002 -0.00001 -0.00001 0.00011 -0.00001 -0.00009 -0.00002 -0.00003 0.00005 0.00008 -0.00003 -0.00005 -0.00003 0.00005 -0.00002 -0.00007 -0.00003 0.00003 0.00000 0.00004 0.00003 -0.00006 0.00001 0.00000 0.00008 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 0.00014 -0.00002 0.00009 -0.00010 0.00002 -0.00006 0.00006 -0.00003 -0.00001 0.00004 -0.00002 0.00005 -0.00002 -0.00005 -0.00039 -0.00037 -0.00055 -0.00054 0.00000 0.00061 0.00017 0.00078 0.00006 -0.00011 -0.00012 -0.00029 0.00099 0.00098 0.00085 0.00084 0.00108 0.00107 -0.00016 -0.00009 -0.00013 -0.00016 -0.00009 -0.00013 0.00031 0.00037 0.00033 0.00004 0.00011 0.00008 -0.00004 0.00003 0.00001 -0.00060 -0.00053 -0.00055 -0.00010 0.00008 -0.00069 -0.00051 0.00106 0.00100 0.00092 0.00167 0.00161 0.00152 -0.00001 -0.00003 0.00016 0.00014 -0.00108 -0.00115 -0.00124 -0.00125 -0.00133 -0.00141 -0.00002 -0.00020 0.00022 0.00004 0.00007 0.00009 -0.00016 -0.00014 0.00284 0.00294 0.00289 0.00309 0.00318 0.00313 0.00076 -0.00009 0.00015 0.00018 -0.00024 0.00008 0.00004 0.00000 -0.00006 -0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00013 -0.00014 -0.00014 0.00006 0.00022 -0.00007 -0.00010 0.00002 -0.00006 -0.00031 0.00052 0.00003 0.00006 -0.00010 0.00004 0.00023 -0.00028 -0.00001 -0.00003 0.00004 0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00009 -0.00002 -0.00002 0.00013 -0.00001 0.00013 -0.00009 0.00000 -0.00006 0.00009 -0.00007 -0.00001 0.00004 -0.00003 0.00005 -0.00001 -0.00003 0.00361 0.00192 0.00353 0.00184 -0.00056 0.00048 -0.00047 0.00056 0.00044 0.00087 0.00035 0.00079 0.00007 0.00175 -0.00007 0.00161 0.00015 0.00183 0.00033 0.00035 0.00035 0.00038 0.00040 0.00040 0.00047 0.00049 0.00049 0.00002 0.00007 0.00003 -0.00016 -0.00011 -0.00014 -0.00032 -0.00026 -0.00030 0.00036 0.00035 -0.00064 -0.00065 0.00056 0.00049 0.00041 0.00160 0.00152 0.00144 -0.00011 0.00007 -0.00051 -0.00034 -0.00135 -0.00140 -0.00154 -0.00092 -0.00097 -0.00112 -0.00011 -0.00011 -0.00010 -0.00009 -0.00002 -0.00020 -0.00003 -0.00021 0.00260 0.00268 0.00264 0.00261 0.00269 0.00265 2.39132 2.85567 2.70816 2.69869 2.91550 2.94525 2.91811 2.08706 2.67078 2.87346 2.67614 2.88018 2.67732 2.67133 2.86937 2.07389 2.07439 2.08783 2.08939 2.08830 2.08840 2.08578 2.08951 2.08573 2.08921 2.08503 2.08502 2.08613 2.09274 2.08596 2.09285 2.08766 2.07750 2.11010 2.09526 1.86224 1.95164 1.90531 1.94029 1.87647 1.92525 2.11345 2.09232 2.07287 2.07355 2.12950 2.08009 2.07690 2.14037 2.06518 2.06005 2.10919 2.11357 2.13086 2.07274 2.07955 2.12878 2.07313 2.08124 1.92412 1.94960 1.91665 1.89546 1.89220 1.88445 1.92980 1.92007 1.94724 1.89854 1.88619 1.88052 1.93494 1.95775 1.93080 1.85472 1.89676 1.88606 1.96249 1.92454 1.95179 1.87694 1.87676 1.86706 1.94739 1.93751 1.94519 1.87452 1.88666 1.86909 0.90977 -2.12938 -2.20462 1.03942 3.12100 -0.01025 -0.04756 3.10437 3.13854 0.03890 0.02443 -3.07521 -1.41633 1.62410 0.70866 -2.53411 2.84392 -0.39884 1.09703 -1.01213 -3.10237 -1.03511 3.13892 1.04867 3.13918 1.03002 -1.06022 -3.02294 -0.92554 1.16053 -0.94353 1.15387 -3.04324 1.13642 -3.04937 -0.96330 0.03703 -3.11435 -3.11460 0.01720 -1.18520 0.88515 2.99245 1.96678 -2.24607 -0.13877 0.01074 -3.12246 3.11220 -0.02100 0.51960 2.61414 -1.59397 -2.58031 -0.48576 1.58931 -0.00284 -3.13461 3.10943 -0.02233 -0.02161 3.11155 -3.13381 -0.00065 2.79122 -1.40170 0.68023 -0.38060 1.70966 -2.49158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000532 0.000063 0.009307 0.002643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182066e-06 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 R31 R32 1 2 2 2 3 3 3 3 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 4 5 6 4 10 11 15 8 12 9 13 8 9 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.265 1.5112 1.433 1.428 1.5429 1.5585 1.5442 1.1044 1.4133 1.5206 1.4162 1.5241 1.4168 1.4136 1.5184 1.0975 1.0977 1.1048 1.1057 1.1051 1.1052 1.1037 1.1057 1.1037 1.1055 1.1034 1.1034 1.1039 1.1074 1.1038 1.1075 1.1047 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 4 4 4 10 10 11 1 1 2 2 2 8 2 2 9 8 8 9 5 5 7 6 6 7 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 6 10 11 15 11 15 15 2 3 3 8 12 12 9 13 13 9 14 14 7 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.0313 120.8923 120.0578 106.7064 111.8169 109.1537 111.1742 107.5196 110.3078 121.095 119.899 118.7368 118.8038 122.0083 119.1857 118.9953 122.6215 118.3419 118.0323 120.8495 121.0963 122.0869 118.7605 119.1503 121.9691 118.7822 119.247 110.2433 111.7056 109.8182 108.6024 108.4135 107.9688 110.5694 110.0111 111.5681 108.7764 108.0717 107.7484 110.8637 112.1754 110.6274 106.2687 108.6688 108.0634 112.4351 110.273 111.8296 107.5445 107.5253 106.9782 111.578 111.0093 111.4528 107.3992 108.0983 107.0929 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 6 6 4 4 6 6 4 4 5 5 10 10 11 11 15 15 4 4 4 11 11 11 15 15 15 4 4 4 10 10 10 15 15 15 2 2 12 12 2 2 2 8 8 8 2 2 13 13 2 2 2 9 9 9 9 9 14 14 8 8 14 14 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 1 3 1 3 8 12 8 12 9 13 9 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 16 7 16 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 29 5 16 5 16 6 17 6 17 30 31 32 30 31 51.9189 -122.1149 -126.5175 59.4486 178.8523 -0.6143 -2.6979 177.8355 179.7998 2.1784 1.3793 -176.2421 -81.1533 92.9537 40.6069 -145.2861 162.9364 -22.9566 62.8363 -58.0108 -177.7728 -59.3296 179.8234 60.0613 179.835 58.9879 -60.7741 -173.2028 -53.0338 66.4916 -54.0508 66.1181 -174.3565 65.1302 -174.7008 -55.1755 2.1015 -178.4595 -178.4166 1.0224 -67.9389 50.6874 171.4311 112.5965 -128.7772 -8.0335 0.6216 -178.9077 178.3454 -1.1838 29.8479 149.8596 -91.2393 -147.7883 -27.7765 91.1246 -0.1566 -179.5936 178.1627 -1.2743 -1.2372 178.2899 -179.5522 -0.0251 159.7763 -80.465 38.8233 -21.9562 97.8025 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,11,14,12,13,8,9,3,7,5,6,2,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;;s5s7;s6s7;s3;s3;s5;s6;s7;s3;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400783 0.000000 2.414199 2.628295 0.000000 1.245253 1.508945 1.541167 0.000000 3.026506 1.433530 3.729046 2.536138 0.000000 3.538011 1.428460 3.251403 2.555489 2.479211 0.000000 5.115494 2.857377 5.292997 4.366201 2.476321 2.474657 0.000000 4.385905 2.450262 4.915756 3.826872 1.413205 2.830210 1.416830 0.000000 4.743655 2.450623 4.582228 3.842680 2.832692 1.415881 1.413827 2.426826 0.000000 3.107027 3.410181 1.558606 2.486787 4.043501 4.294999 5.861417 5.236492 5.443591 0.000000 2.891339 3.871031 1.544427 2.555286 5.046623 4.345380 6.601916 6.278359 5.748598 2.559453 0.000000 2.974333 2.584542 4.142206 2.972981 1.520447 3.887194 3.852153 2.530315 4.352342 4.039943 5.345744 0.000000 3.990278 2.590907 3.228498 3.025934 3.895750 1.524078 3.846173 4.352598 2.524776 4.583668 3.880974 5.173698 0.000000 6.604448 4.375647 6.776458 5.884439 3.864267 3.865911 1.518340 2.553238 2.553682 7.290488 8.090633 5.079158 5.073979 0.000000 3.283065 2.688503 1.104322 2.170944 3.896345 2.845590 4.957507 4.849644 4.087017 2.164805 2.188363 4.629403 2.623932 6.364425 0.000000 5.113067 3.441757 5.807383 4.700111 2.166469 3.927627 2.174052 1.097423 3.422144 5.931280 7.188242 2.706734 5.449893 2.751822 5.812892 0.000000 5.649422 3.441241 5.301384 4.721498 3.930069 2.169283 2.172625 3.423384 1.097680 6.261426 6.348548 5.449448 2.694076 2.755554 4.656583 4.331105 0.000000 2.902445 3.869821 2.200117 2.743496 4.319872 4.965338 6.436733 5.624808 6.135417 1.104713 2.805690 3.945332 5.326760 7.885904 3.087853 6.214916 7.028310 0.000000 3.476305 3.177715 2.219532 2.728496 3.510730 4.094138 5.243202 4.557275 5.028521 1.105659 3.530279 3.519373 4.685519 6.592543 2.517162 5.157700 5.895973 1.794969 0.000000 4.106165 4.352534 2.195021 3.460100 5.054473 5.040815 6.677867 6.164346 6.170622 1.105114 2.802716 5.103851 5.114310 8.060754 2.502119 6.866824 6.885169 1.792725 1.788230 0.000000 3.922264 4.747396 2.192238 3.512212 5.902696 5.133073 7.380448 7.097808 6.495646 2.765340 1.105209 6.180611 4.559388 8.840136 2.569414 7.998736 7.029269 3.087305 3.794013 2.553129 0.000000 2.593464 4.230948 2.183918 2.750493 5.234779 4.948127 7.071250 6.568783 6.351299 2.851683 1.103702 5.255308 4.662033 8.585537 3.098721 7.394378 7.045439 2.652083 3.857576 3.228341 1.795800 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2.832371 1.416151 1.413639 2.426552 0.000000 3.130481 3.401897 1.558516 2.488410 4.033090 4.283468 5.845509 5.222529 5.428893 0.000000 2.901538 3.875412 1.544178 2.556577 5.047534 4.353372 6.607004 6.280663 5.756296 2.559693 0.000000 2.980300 2.583733 4.140795 2.972566 1.520585 3.886221 3.852568 2.530954 4.352167 4.034039 5.341989 0.000000 4.006875 2.590097 3.226796 3.025933 3.894738 1.524107 3.846433 4.352292 2.525407 4.574292 3.891913 5.172099 0.000000 6.620662 4.375622 6.774256 5.886670 3.864382 3.866072 1.518406 2.553246 2.553654 7.272939 8.095983 5.079846 5.074644 0.000000 3.302937 2.687962 1.104425 2.172243 3.897137 2.841275 4.955743 4.849858 4.083368 2.164494 2.188156 4.631814 2.614795 6.362433 0.000000 5.125260 3.441550 5.805656 4.701807 2.166695 3.927281 2.174030 1.097455 3.421909 5.917401 7.189134 2.707742 5.449624 2.751807 5.814027 0.000000 5.667708 3.441179 5.299692 4.723541 3.929792 2.169662 2.172484 3.423178 1.097719 6.246226 6.357840 5.449317 2.695154 2.755541 4.651602 4.330936 0.000000 2.924269 3.864715 2.200273 2.746782 4.310793 4.958533 6.424031 5.612520 6.125233 1.104831 2.804986 3.937903 5.322936 7.871379 3.087864 6.201511 7.018155 0.000000 3.499363 3.163315 2.219474 2.728287 3.494771 4.074491 5.218275 4.535973 5.004480 1.105662 3.530388 3.512941 4.668800 6.565781 2.517774 5.137644 5.871105 1.795133 0.000000 4.129131 4.343782 2.195000 3.461799 5.043135 5.027686 6.658871 6.148178 6.153068 1.105086 2.804427 5.097561 5.103416 8.039125 2.500800 6.850455 6.866462 1.792536 1.788179 0.000000 3.933680 4.749958 2.192033 3.513592 5.901586 5.138701 7.382440 7.097361 6.500499 2.764806 1.105150 6.175686 4.568552 8.842028 2.569977 7.996792 7.035729 3.084304 3.794283 2.554397 0.000000 2.596957 4.234623 2.183855 2.750871 5.233916 4.956229 7.075532 6.569412 6.359002 2.853350 1.103745 5.248196 4.674190 8.590112 3.098637 7.392965 7.055304 2.653042 3.858211 3.232500 1.795790 0.000000 3.219024 4.023059 2.205088 2.881854 5.333719 4.212247 6.615216 6.471452 5.606721 3.530147 1.105716 5.830346 3.438785 8.066839 2.522121 7.452249 6.072071 3.845782 4.392345 3.795762 1.789442 1.784636 0.000000 2.618608 2.957213 4.392340 3.055004 2.173915 4.271022 4.458902 3.215477 4.851083 4.461434 5.346238 1.103748 5.424942 5.691068 5.037767 3.402571 5.922012 4.176100 4.181668 5.559555 6.273151 5.069739 5.757421 0.000000 2.886491 2.867839 3.670874 2.834913 2.191674 4.240090 4.562540 3.324831 4.900606 3.213750 4.865122 1.105546 5.371814 5.844451 4.267089 3.558083 5.984399 3.011293 2.688905 4.237685 5.575313 4.738526 5.534274 1.767533 0.000000 4.068209 3.485285 5.160681 4.053972 2.170637 4.647495 4.026958 2.611071 4.834067 4.901337 6.412265 1.103351 6.041907 5.000052 5.579366 2.320393 5.909567 4.796196 4.227711 5.911923 7.206484 6.318453 6.920964 1.793122 1.787754 0.000000 3.454841 2.780307 2.896663 2.696078 4.174036 2.196337 4.617154 4.893191 3.405270 4.409490 3.183816 5.240137 1.103372 5.931237 2.577565 5.972298 3.686847 5.007621 4.738810 4.957776 3.963613 3.874133 2.552380 5.299966 5.376668 6.218089 0.000000 4.902683 3.440384 4.318460 4.030117 4.603619 2.169674 4.036237 4.811911 2.644361 5.677526 4.859650 5.968486 1.103919 5.030486 3.686841 5.884445 2.398571 6.419378 5.741311 6.184570 5.515171 5.623923 4.253882 6.178023 6.296912 6.769790 1.780565 0.000000 4.544317 3.142888 3.127591 3.424877 4.436174 2.191929 4.372305 4.894448 3.076251 4.347668 3.797178 5.668527 1.107433 5.542972 2.220970 5.973851 3.139305 5.246009 4.453044 4.656828 4.226110 4.750257 3.446064 6.055125 5.692521 6.523958 1.783182 1.777361 0.000000 7.235448 4.894260 7.103482 6.383598 4.642331 4.098960 2.181023 3.450128 2.694508 7.682366 8.384635 5.967623 5.062871 1.103849 6.536062 3.785094 2.464794 8.392308 7.007370 8.347471 9.059375 8.992465 8.279236 6.602009 6.648218 5.975238 6.027454 4.860174 5.410343 0.000000 6.937895 4.876326 7.407173 6.359740 4.308004 4.405642 2.176666 3.018558 3.142143 7.994895 8.647442 5.428222 5.574491 1.107489 7.080710 3.073669 3.283370 8.507635 7.346294 8.830724 9.473796 9.063352 8.545988 5.867464 6.324337 5.303244 6.334588 5.414089 6.197483 1.782172 0.000000 7.097029 4.892120 7.219845 6.374588 4.142556 4.600092 2.180135 2.757696 3.397678 7.497600 8.631579 5.147740 5.899058 1.104736 6.843142 2.581675 3.707082 8.065983 6.668181 8.244338 9.334459 9.095814 8.724587 5.873629 5.861748 4.857570 6.754098 5.973484 6.269657 1.787895 1.779380 0.000000 1.1615492 0.4522013 0.3707614 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6842 LenP2D= 22926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.78D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.286772421892 -580.341072854377 -0.054300432485 -580.514442405292 -0.173369550915 -579.654570181035 0.859872224257 -580.534291689131 -0.879721508097 -580.623113802872 -0.088822113741 -580.625248747926 -0.002134945054 -580.625666057799 -0.000417309873 -580.625726418355 -0.000060360556 -580.625728246535 -0.000001828180 -580.625727756525 0.000000490011 -580.625727833985 -0.000000077460 -580.625727977793 -0.000000143808 -580.625728112372 -0.000000134578 -580.625728127684 -0.000000015312 -580.625728128554 -0.000000000870 -580.625728128628 -0.000000000075 -580.625728128641 -0.000000000013 -580.625728129 18 5.776124228072e+02 -3.122905278559e+03 1.077912595768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.92166441e-01 -3.16002609e-01 -9.58332114e-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 30 31 32 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 1 1 1 1 0.009923229 0.009379790 0.023248140 -0.002498398 -0.000669764 -0.001619565 0.000129087 -0.000732826 -0.002388261 -0.007697617 -0.007771912 -0.019010425 0.000236000 -0.000577239 -0.000215793 -0.000001276 0.000540023 0.000186897 0.000153952 -0.000040816 0.000005652 -0.000159746 -0.000152353 0.000007805 -0.000271781 0.000094055 0.000013063 -0.000018697 -0.000350797 -0.000074655 -0.000193336 0.000072978 -0.000115370 0.000071765 -0.000002730 -0.000003193 0.000023231 0.000040938 -0.000056093 -0.000031342 0.000002813 0.000005027 0.000226376 -0.000083733 -0.000224502 -0.000047922 0.000019115 0.000005693 -0.000068969 -0.000019970 -0.000019429 0.000091101 0.000083300 0.000046053 -0.000033311 0.000020347 -0.000015448 -0.000022172 0.000111005 0.000022313 -0.000029523 0.000018465 0.000082281 0.000089829 0.000026611 0.000049670 0.000015876 -0.000082782 0.000007366 0.000004680 0.000056608 0.000084990 0.000026207 0.000066992 -0.000054881 0.000058577 -0.000024603 0.000028291 0.000033514 -0.000035240 -0.000009486 -0.000006071 -0.000007529 0.000015382 0.000025395 0.000008916 0.000004977 -0.000006012 -0.000007508 0.000008492 -0.000014187 0.000014297 0.000003281 -0.000008459 0.000003552 -0.000018270 0.023248140 0.003571982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.626201447863 -580.626262499247 -0.000061051384 -580.626261080741 0.000001418506 -580.626263353430 -0.000002272689 -580.626250349418 0.000013004012 -580.626250423387 -0.000000073969 -580.626250564112 -0.000000140725 -580.626250697744 -0.000000133632 -580.626250713059 -0.000000015315 -580.626250713653 -0.000000000594 -580.626250713774 -0.000000000120 -580.626250713767 0.000000000007 -580.626250714 12 5.775419236870e+02 -3.121315891359e+03 1.077164060725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 -18.750299 -9.981956 -9.921761 -9.919203 -9.917435 -9.910170 -9.909618 -9.899254 -9.897921 -9.896867 -9.894306 -9.891095 -9.883552 -9.881748 -0.944805 -0.785634 -0.727378 -0.709547 -0.709319 -0.636234 -0.633335 -0.616811 -0.612023 -0.566569 -0.522845 -0.516212 -0.476405 -0.441192 -0.435882 -0.402813 -0.393319 -0.384064 -0.379097 -0.374329 -0.369482 -0.361515 -0.359350 -0.357059 -0.351832 -0.348117 -0.339080 -0.323687 -0.321902 -0.314938 -0.304649 -0.297336 -0.293106 -0.289101 -0.286746 -0.214437 -0.212560 -0.193557 -0.078708 -0.033930 -0.019294 0.072022 0.086513 0.090067 0.094859 0.098742 0.111007 0.119279 0.123185 0.131984 0.137820 0.144610 0.145674 0.154841 0.157475 0.161979 0.165380 0.171932 0.177335 0.179908 0.180608 0.189668 0.193181 0.202815 0.212946 0.218001 0.237254 0.242889 0.247918 0.251074 0.256515 0.266561 0.269182 0.277541 0.287055 0.297253 0.299144 0.310685 0.321041 0.324648 0.332085 0.343112 0.348950 0.372548 0.377046 0.384465 0.387644 0.399975 0.402430 0.413896 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85912 0.97539 0.87877 1.30940 0.97429 1.08060 0.40665 0.33429 0.25678 1.17432 0.81378 0.74583 0.49641 0.88777 0.90640 0.81787 -0.06475 -0.06027 0.20276 1.17433 0.81407 0.72636 0.58649 0.87678 0.87228 0.87365 0.06320 0.05031 0.10637 1.17467 0.81361 0.78696 0.46115 0.92630 0.67539 0.83812 0.06918 0.16985 0.03500 1.17443 0.81382 0.75734 0.41071 0.91320 0.89462 0.75440 -0.10916 -0.13700 0.17743 1.17442 0.81385 0.75533 0.41666 0.91568 0.89271 0.75921 -0.08685 -0.15319 0.19507 1.17444 0.81400 0.76031 0.37865 0.89875 0.91332 0.75584 -0.11608 -0.22644 0.16288 1.17436 0.81395 0.74775 0.57691 0.91229 0.91755 0.79318 0.17658 0.22771 0.26015 1.17436 0.81396 0.74747 0.57335 0.91203 0.91787 0.79347 0.16551 0.23894 0.26131 1.17426 0.81430 0.72443 0.70709 0.91788 0.87062 0.90977 0.23144 0.15229 0.21201 1.17425 0.81432 0.72468 0.69838 0.87263 0.91081 0.92291 0.17091 0.21304 0.20622 1.17418 0.81426 0.72173 0.73871 0.92826 0.87440 0.93298 0.22620 0.17869 0.23834 1.17419 0.81427 0.72142 0.74589 0.92546 0.88221 0.92440 0.23873 0.18533 0.22742 1.17419 0.81432 0.72341 0.73121 0.87371 0.93496 0.92367 0.15419 0.25113 0.23401 0.51901 0.24889 0.51659 0.24463 0.51660 0.24633 0.50889 0.25855 0.51081 0.26386 0.51022 0.26622 0.51065 0.27732 0.50680 0.24601 0.51127 0.27611 0.50498 0.22747 0.50955 0.25831 0.51309 0.26711 0.51123 0.25110 0.51060 0.25596 0.50845 0.25839 0.51081 0.26479 0.50648 0.25637 0.50937 0.26403 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 30 31 32 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 H H H H -0.207841 0.079878 -0.143847 0.049756 0.350212 0.317122 0.484346 -0.600440 -0.598262 -0.714094 -0.708139 -0.827729 -0.839326 -0.814787 0.232098 0.238776 0.237073 0.232557 0.225338 0.223553 0.212029 0.247186 0.212623 0.267549 0.232143 0.219810 0.237669 0.233441 0.233162 0.224400 0.237143 0.226601 0.00000 -6.09003300e-01 -3.20167820e-01 -9.90472834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5479 -0.8138 -2.5175 3.0653 -79.8286 -79.1268 -91.2775 -1.8893 -5.3222 0.4697 3.5824 4.2842 -7.8666 -1.8893 -5.3222 0.4697 -42.8496 -19.5938 4.0335 -12.2267 -7.3023 -13.0967 -7.7516 -9.4503 4.8286 -5.5644 -2844.4530 -1012.0511 -407.9539 29.5343 -11.8389 35.0872 -75.0751 -9.1255 -84.1862 -646.9156 -572.2509 -241.4166 -28.6614 10.1810 6.4640 0 -580.6262507 8.446E-9 8.45E-5 2.6634018,3.1851872,-5.848589,-1.4046583,-3.9569227,0.34922 C01 [X(C13H18O1)] -0.6090033 -0.3201678 -0.9904728 @ 0.000254429 0.000099419 0.000467041 0.000077157 -0.000061072 0.000026657 -0.000024084 -0.000081282 -0.000001475 -0.000205499 0.000042058 -0.000529814 -0.000073163 0.000024395 0.000098175 -0.000047299 0.000001826 -0.000055192 0.000007183 -0.000022630 -0.000001267 0.000042165 0.000011854 -0.000006762 0.000013029 -0.000017633 -0.000042028 0.000008059 0.000024977 0.000005073 0.000016056 0.000006034 -0.000022425 -0.000041199 0.000029943 0.000026996 -0.000035095 -0.000049031 0.000044923 0.000000885 -0.000009777 0.000013272 0.000071332 0.000047433 -0.000008983 0.000000302 0.000003032 0.000002872 -0.000004239 0.000000157 0.000001764 0.000005102 0.000009746 -0.000002311 -0.000002897 0.000002388 0.000011667 -0.000006478 -0.000002101 0.000004810 -0.000006006 -0.000006240 0.000008587 0.000005947 -0.000001931 0.000005413 0.000006972 -0.000010677 0.000004011 0.000008584 -0.000006099 -0.000034147 0.000009434 -0.000006592 -0.000006068 -0.000010123 -0.000000493 -0.000010179 -0.000025496 -0.000023221 -0.000020979 -0.000011895 -0.000011406 0.000005925 -0.000035380 -0.000013689 0.000006177 0.000002790 -0.000000959 0.000013906 -0.000002658 0.000020517 0.000003758 0.000002085 0.000001056 -0.000009397 172.13849999999996 AuxInfo=1/0/N:10,11,14,12,13,8,9,3,7,5,6,2,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;;s5s7;s6s7;s3;s3;s5;s6;s7;s3;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000245131 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:10,11,14,12,13,8,9,3,7,5,6,2,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;;s5s7;s6s7;s3;s3;s5;s6;s7;s3;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15232.inp" -scrdir="/scratch/" chk=000245131-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245131 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000525 0.000101 0.167051 0.030585 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.174407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.9836907563 176 408 176 52 52 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 32 32 32 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 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,11,14,12,13,8,9,3,7,5,6,2,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;;s5s7;s6s7;s3;s3;s5;s6;s7;s3;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420474 0.000000 2.434519 2.628024 0.000000 1.265032 1.511204 1.542942 0.000000 3.041135 1.433019 3.727738 2.537546 0.000000 3.556912 1.427990 3.250221 2.557111 2.478429 0.000000 5.132301 2.857283 5.291076 4.368364 2.476323 2.474621 0.000000 4.400555 2.450055 4.914073 3.828758 1.413347 2.829831 1.416778 0.000000 4.762027 2.450542 4.580637 3.844821 2.832371 1.416152 1.413638 2.426551 0.000000 3.130480 3.401897 1.558516 2.488410 4.033089 4.283468 5.845509 5.222528 5.428892 0.000000 2.901537 3.875412 1.544178 2.556576 5.047534 4.353371 6.607003 6.280663 5.756296 2.559693 0.000000 2.980299 2.583733 4.140796 2.972566 1.520585 3.886221 3.852567 2.530954 4.352167 4.034039 5.341988 0.000000 4.006875 2.590096 3.226796 3.025932 3.894738 1.524106 3.846432 4.352291 2.525407 4.574292 3.891913 5.172098 0.000000 6.620662 4.375622 6.774256 5.886670 3.864382 3.866073 1.518406 2.553246 2.553655 7.272939 8.095983 5.079846 5.074645 0.000000 3.302936 2.687962 1.104424 2.172242 3.897136 2.841275 4.955743 4.849858 4.083368 2.164493 2.188155 4.631813 2.614794 6.362434 0.000000 5.125261 3.441550 5.805656 4.701808 2.166695 3.927281 2.174030 1.097455 3.421909 5.917401 7.189134 2.707742 5.449623 2.751806 5.814026 0.000000 5.667708 3.441179 5.299693 4.723541 3.929792 2.169663 2.172483 3.423177 1.097719 6.246226 6.357840 5.449317 2.695155 2.755542 4.651602 4.330936 0.000000 2.924269 3.864716 2.200274 2.746783 4.310793 4.958533 6.424031 5.612520 6.125234 1.104832 2.804985 3.937903 5.322936 7.871380 3.087864 6.201511 7.018156 0.000000 3.499362 3.163316 2.219474 2.728288 3.494770 4.074491 5.218275 4.535973 5.004480 1.105662 3.530388 3.512942 4.668800 6.565781 2.517774 5.137644 5.871105 1.795133 0.000000 4.129131 4.343782 2.195000 3.461800 5.043135 5.027686 6.658871 6.148178 6.153068 1.105086 2.804426 5.097562 5.103416 8.039125 2.500800 6.850456 6.866463 1.792536 1.788179 0.000000 3.933680 4.749959 2.192033 3.513592 5.901586 5.138701 7.382439 7.097360 6.500499 2.764806 1.105151 6.175685 4.568552 8.842028 2.569977 7.996792 7.035730 3.084304 3.794283 2.554396 0.000000 2.596957 4.234624 2.183855 2.750871 5.233916 4.956229 7.075532 6.569412 6.359002 2.853350 1.103745 5.248196 4.674190 8.590113 3.098637 7.392966 7.055305 2.653042 3.858212 3.232499 1.795790 0.000000 3.219024 4.023059 2.205088 2.881854 5.333718 4.212247 6.615215 6.471451 5.606722 3.530147 1.105716 5.830346 3.438785 8.066840 2.522121 7.452249 6.072071 3.845782 4.392345 3.795761 1.789442 1.784636 0.000000 2.618609 2.957213 4.392341 3.055005 2.173916 4.271023 4.458902 3.215477 4.851083 4.461435 5.346238 1.103748 5.424942 5.691068 5.037767 3.402572 5.922012 4.176101 4.181669 5.559555 6.273152 5.069740 5.757421 0.000000 2.886491 2.867839 3.670874 2.834913 2.191674 4.240090 4.562540 3.324831 4.900606 3.213750 4.865122 1.105546 5.371814 5.844451 4.267089 3.558084 5.984399 3.011293 2.688905 4.237685 5.575313 4.738526 5.534274 1.767534 0.000000 4.068209 3.485285 5.160681 4.053972 2.170636 4.647495 4.026958 2.611070 4.834067 4.901336 6.412264 1.103351 6.041906 5.000052 5.579365 2.320393 5.909566 4.796195 4.227710 5.911923 7.206484 6.318453 6.920964 1.793122 1.787753 0.000000 3.454841 2.780307 2.896663 2.696077 4.174036 2.196336 4.617153 4.893190 3.405270 4.409490 3.183816 5.240137 1.103372 5.931237 2.577564 5.972298 3.686847 5.007621 4.738810 4.957776 3.963613 3.874133 2.552380 5.299966 5.376669 6.218089 0.000000 4.902683 3.440383 4.318460 4.030117 4.603619 2.169674 4.036237 4.811911 2.644361 5.677526 4.859650 5.968486 1.103919 5.030487 3.686841 5.884445 2.398571 6.419379 5.741311 6.184570 5.515171 5.623924 4.253881 6.178023 6.296912 6.769789 1.780565 0.000000 4.544316 3.142888 3.127590 3.424876 4.436173 2.191929 4.372305 4.894448 3.076252 4.347667 3.797177 5.668527 1.107433 5.542973 2.220970 5.973851 3.139306 5.246009 4.453044 4.656827 4.226110 4.750256 3.446063 6.055125 5.692520 6.523957 1.783181 1.777361 0.000000 7.235447 4.894259 7.103482 6.383597 4.642331 4.098960 2.181023 3.450127 2.694507 7.682366 8.384635 5.967622 5.062870 1.103849 6.536062 3.785093 2.464793 8.392308 7.007370 8.347471 9.059375 8.992465 8.279236 6.602009 6.648217 5.975238 6.027454 4.860173 5.410343 0.000000 6.937895 4.876326 7.407173 6.359740 4.308005 4.405643 2.176667 3.018559 3.142143 7.994895 8.647442 5.428222 5.574491 1.107490 7.080710 3.073669 3.283370 8.507636 7.346294 8.830725 9.473796 9.063353 8.545988 5.867464 6.324338 5.303244 6.334588 5.414089 6.197483 1.782172 0.000000 7.097029 4.892120 7.219846 6.374588 4.142556 4.600093 2.180136 2.757697 3.397678 7.497601 8.631579 5.147740 5.899059 1.104736 6.843142 2.581675 3.707082 8.065984 6.668181 8.244339 9.334460 9.095815 8.724587 5.873630 5.861748 4.857570 6.754098 5.973485 6.269657 1.787895 1.779380 0.000000 C13H18O 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 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,11,14,12,13,8,9,3,7,5,6,2,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;;s5s7;s6s7;s3;s3;s5;s6;s7;s3;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1615493 0.4522014 0.3707614 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= 7260 NPrTT= 36394 LenC2= 6842 LenP2D= 22926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.78D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.286069332749 -580.331303904628 -0.045234571879 -580.500711033628 -0.169407129001 -579.764768941994 0.735942091634 -580.556902665684 -0.792133723689 -580.623814963907 -0.066912298224 -580.625827431702 -0.002012467795 -580.626109035634 -0.000281603932 -580.626163919395 -0.000054883761 -580.626326557138 -0.000162637743 -580.626325500203 0.000001056935 -580.626327075109 -0.000001574906 -580.626327100870 -0.000000025761 -580.626327160299 -0.000000059428 -580.626327161170 -0.000000000871 -580.626327161235 -0.000000000065 -580.626327161242 -0.000000000007 -580.626327161226 0.000000000017 -580.626327161 18 5.775415706774e+02 -3.121315448117e+03 1.077163859522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095555. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 3.17D+02 9.00D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 8.16D+01 1.91D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 2.05D-01 5.42D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 3.79D-05 6.33D-04. 47 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 4.68D-09 4.89D-06. 4 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 2.67D-13 4.54D-08. 2 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 3.51D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.68D-15 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.174 -1.526 148.091 6.805 -1.476 96.616 312.400 -11.856 278.474 30.156 -16.561 171.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1753.900S Thu Feb 1 15:45:10 2018 -18.75030 -9.98197 -9.92177 -9.91922 -9.91744 -9.91018 -9.90963 -9.89926 -9.89793 -9.89687 -9.89431 -9.89109 -9.88355 -9.88174 -0.94481 -0.78564 -0.72738 -0.70955 -0.70932 -0.63624 -0.63334 -0.61681 -0.61202 -0.56657 -0.52285 -0.51621 -0.47641 -0.44119 -0.43589 -0.40282 -0.39332 -0.38407 -0.37910 -0.37433 -0.36948 -0.36152 -0.35935 -0.35706 -0.35183 -0.34812 -0.33908 -0.32369 -0.32190 -0.31493 -0.30465 -0.29734 -0.29311 -0.28910 -0.28674 -0.21444 -0.21256 -0.19356 -0.07872 -0.03393 -0.01930 0.07203 0.08650 0.09007 0.09484 0.09874 0.11101 0.11928 0.12319 0.13198 0.13782 0.14461 0.14567 0.15485 0.15748 0.16199 0.16538 0.17192 0.17734 0.17991 0.18060 0.18967 0.19318 0.20282 0.21295 0.21800 0.23726 0.24290 0.24793 0.25107 0.25653 0.26656 0.26918 0.27754 0.28704 0.29725 0.29913 0.31068 0.32103 0.32459 0.33206 0.34310 0.34894 0.37249 0.37702 0.38446 0.38764 0.39998 0.40241 0.41391 0.41716 0.42322 0.43106 0.43648 0.44275 0.45464 0.47470 0.47808 0.49168 0.50937 0.51638 0.52693 0.54506 0.56016 0.59587 0.61087 0.64130 0.65005 0.66002 0.66865 0.75222 0.76402 0.77659 0.78515 0.83225 0.83969 0.87523 0.89046 0.91665 0.92263 0.94510 0.96477 0.99477 1.00299 1.02339 1.03388 1.05150 1.06370 1.06880 1.08269 1.09755 1.11308 1.11915 1.13382 1.14187 1.15424 1.18363 1.20012 1.20658 1.23339 1.25373 1.26856 1.29725 1.33038 1.33394 1.39435 1.42417 1.73707 22.31880 22.52630 22.55863 22.59827 22.61168 22.63023 22.63670 22.65370 22.65732 22.66544 22.71204 22.72452 22.81969 41.57231 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 30 31 32 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 H H H H -0.207845 0.079534 -0.143929 0.049905 0.349940 0.317273 0.484493 -0.600415 -0.598287 -0.714007 -0.708079 -0.827725 -0.839303 -0.814760 0.232141 0.238764 0.237123 0.232540 0.225320 0.223533 0.212031 0.247183 0.212610 0.267573 0.232179 0.219803 0.237690 0.233434 0.233165 0.224410 0.237126 0.226579 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 O C C C C C C C C C C C C C -0.207845 0.079534 0.088211 0.049905 0.349940 0.317273 0.484493 -0.361651 -0.361164 -0.032613 -0.036254 -0.108170 -0.135015 -0.126644 0.00000 5.89989472e-01 -5.78847498e-01 8.78170227e-01 1.88174224e+02 -1.52583475e+00 1.48091382e+02 6.80476944e+00 -1.47612014e+00 9.66160991e+01 -0.0006 0.0007 0.0008 6.0685 10.0133 13.0950 26.7086 30.2394 61.7895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6608 30.0701 61.7704 63.2938 122.4040 154.8730 163.5267 173.5112 188.9206 198.9926 217.5835 229.6413 245.5145 269.5410 275.2329 296.6180 323.8673 373.4915 427.2450 490.7678 521.1180 525.4338 552.4102 572.9042 591.6653 694.3696 718.1865 775.4201 856.1680 866.7272 896.9910 922.0820 933.2254 945.1841 960.2907 969.1650 1016.2093 1019.9115 1037.2907 1041.2548 1044.9210 1050.0719 1086.9156 1104.3985 1150.5237 1175.5767 1221.7972 1253.2691 1292.8692 1309.8149 1334.7463 1359.2989 1371.2763 1389.8778 1396.1718 1400.0152 1402.4482 1412.5922 1438.7984 1461.1364 1463.0165 1470.2389 1470.9289 1473.5456 1475.0436 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