Gaussian 09 GINC-KIMIK2076 CBGUSER 000080790 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:5,6,11,12,10,7,4,2,9,3,8,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:28OCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s1s4;s8;s7s9;s9;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19261.inp" -scrdir="/scratch/" chk=000080790.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080790 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 12 8 12 3 5 6 13 4 7 8 14 15 16 17 18 19 20 10 21 9 10 11 22 23 24 25 26 27 28 1.3624 1.4262 1.4913 1.5404 1.5406 1.0986 1.3948 1.3948 1.3948 1.0871 1.0953 1.0955 1.0956 1.0958 1.0954 1.0953 1.3948 1.0868 1.3948 1.3949 1.493 1.0868 1.0951 1.0944 1.0956 1.0942 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 5 5 6 2 2 4 3 3 8 2 2 2 15 15 16 2 2 2 18 18 19 3 3 10 1 1 4 8 8 10 7 7 9 9 9 9 23 23 24 1 1 1 26 26 27 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 6 13 6 13 13 4 7 7 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 4 9 9 10 11 11 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.0261 112.4792 112.4823 108.839 109.8146 106.431 106.428 120.0094 119.9863 120.0042 120.002 120.8295 119.1684 111.971 110.5085 110.7993 107.7082 107.833 107.8612 110.7925 110.5014 111.9631 107.8777 107.8293 107.7185 119.992 120.958 119.05 119.2617 120.7391 119.9992 119.996 120.7371 119.2669 120.0065 119.1625 120.8308 111.1544 110.2824 111.3964 109.1638 106.6705 108.0473 111.055 110.3163 108.2296 109.9692 108.5981 108.6036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 5 5 6 6 13 13 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 2 2 7 7 2 2 4 4 3 3 14 14 3 3 21 21 1 1 4 4 8 8 11 11 8 8 8 10 10 10 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 8 8 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 4 9 26 27 28 4 7 4 7 4 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 14 8 14 10 21 10 21 1 9 1 9 9 22 9 22 10 11 10 11 7 22 7 22 23 24 25 23 24 25 90.0319 -90.0087 58.0788 -64.1127 177.1956 62.2989 -117.6935 -62.3309 117.6766 179.9849 -0.0075 -65.32 174.6078 55.1106 60.7645 -59.3077 -178.8049 175.5778 55.5056 -63.9916 -55.1264 -174.6353 65.2895 178.7909 59.2821 -60.7932 63.9756 -55.5332 -175.6085 -179.9983 -0.0479 -0.0059 179.9446 179.9891 -0.0425 -0.0034 179.965 179.9793 0.0195 0.028 -179.9318 -0.0009 179.875 -179.97 -0.094 -179.983 0.0614 -0.0238 -179.9794 0.0145 -179.8593 179.9708 0.097 -41.6986 79.5172 -160.5137 138.3454 -100.4387 19.5303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5199 LenP2D= 17819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00077 0.00141 0.00232 0.00243 0.00938 0.01466 0.01653 0.01717 0.02099 0.02137 0.02157 0.02164 0.02180 0.02367 0.03950 0.04258 0.05406 0.05442 0.05475 0.05477 0.05774 0.06513 0.07206 0.09668 0.09744 0.10614 0.13985 0.14911 0.15365 0.15982 0.15993 0.15999 0.16000 0.16000 0.16001 0.16028 0.16091 0.16165 0.16309 0.16540 0.16617 0.18026 0.18465 0.21397 0.22103 0.22624 0.23819 0.24960 0.25151 0.28261 0.28434 0.31379 0.33205 0.33633 0.33987 0.34160 0.34166 0.34185 0.34193 0.34204 0.34233 0.34236 0.34338 0.34387 0.34621 0.34857 0.35010 0.35167 0.35197 0.37016 0.42062 0.43085 0.45068 0.45927 0.46602 0.47964 0.49092 RFO step: Lambda=-1.57871599D-06. 1 2 3 0.00118458 0.00000130 0.00000000 0.00000091 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.69479 2.78188 2.89392 2.93281 2.93368 2.09554 2.67854 2.67782 2.66457 2.07146 2.08975 2.09016 2.08768 2.08810 2.09019 2.09013 2.67068 2.07305 2.68849 2.67688 2.86698 2.07346 2.08493 2.09395 2.08603 2.09413 2.09413 2.08092 1.99293 1.94960 1.94675 1.87431 1.93277 1.87880 1.87786 2.11614 2.11159 2.05545 2.10948 2.11480 2.05878 1.93712 1.93077 1.94034 1.88145 1.88043 1.89165 1.94061 1.93120 1.93579 1.89110 1.88165 1.88145 2.11231 2.08292 2.08788 2.06144 2.09369 2.12657 2.03864 2.11916 2.12523 2.12386 2.08608 2.07320 1.93159 1.94929 1.93656 1.87466 1.89839 1.87087 1.94622 1.93480 1.84802 1.90360 1.91393 1.91668 1.68989 -1.50929 1.07408 -1.05051 -3.12837 1.06002 -2.07780 -1.11348 2.03188 3.11624 -0.02159 -1.09719 3.09826 0.99558 1.08411 -1.00363 -3.10631 3.13248 1.04474 -1.05794 -0.99402 -3.09647 1.09957 3.10625 1.00381 -1.08334 1.05731 -1.04514 -3.13228 -3.13951 -0.01568 -0.00157 3.12226 3.13021 0.00118 -0.00774 -3.13677 3.09111 0.00826 -0.03327 -3.11612 0.01080 -3.12185 3.13979 0.00714 -3.08712 0.03546 -0.00533 3.11725 -0.00409 3.12863 -3.12660 0.00612 -0.52939 1.55832 -2.63859 2.59225 -1.60323 0.48304 -0.00005 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00001 0.00001 -0.00006 0.00005 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00010 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00010 -0.00017 0.00012 0.00001 -0.00004 0.00002 0.00003 0.00002 -0.00006 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00013 -0.00003 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00005 0.00007 0.00000 0.00016 -0.00022 0.00006 -0.00012 0.00004 0.00012 0.00013 0.00003 0.00002 -0.00005 0.00004 0.00004 -0.00007 -0.00012 0.00001 -0.00001 0.00006 0.00001 0.00006 0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00009 -0.00006 0.00014 0.00007 0.00003 -0.00011 -0.00009 0.00010 -0.00006 -0.00009 0.00009 0.00006 0.00007 0.00002 -0.00002 -0.00018 0.00009 0.00003 0.00189 0.00194 -0.00295 -0.00278 -0.00282 0.00108 0.00130 0.00115 0.00137 0.00103 0.00125 0.00032 0.00032 0.00024 0.00026 0.00026 0.00019 0.00052 0.00052 0.00044 -0.00004 -0.00010 -0.00004 0.00018 0.00012 0.00018 -0.00007 -0.00013 -0.00007 0.00034 0.00035 0.00012 0.00013 -0.00020 -0.00034 0.00002 -0.00012 -0.00005 -0.00011 -0.00006 -0.00011 -0.00017 -0.00006 -0.00004 0.00008 -0.00009 -0.00029 -0.00004 -0.00024 0.00018 0.00007 0.00038 0.00027 -0.00134 -0.00145 -0.00135 -0.00155 -0.00166 -0.00156 -0.00013 -0.00001 -0.00011 0.00006 0.00005 0.00000 -0.00001 0.00000 0.00011 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00008 0.00004 0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00006 -0.00002 0.00001 0.00020 0.00011 0.00004 0.00012 -0.00008 -0.00009 -0.00011 -0.00005 0.00004 0.00001 0.00006 -0.00004 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00006 -0.00004 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00010 0.00020 -0.00011 0.00009 0.00009 -0.00019 -0.00002 -0.00001 0.00004 0.00005 0.00006 -0.00002 0.00001 -0.00002 -0.00009 0.00009 -0.00006 0.00001 0.00009 -0.00010 -0.00003 0.00051 0.00033 0.00123 0.00110 0.00116 -0.00032 -0.00042 -0.00034 -0.00044 -0.00030 -0.00040 -0.00025 -0.00027 -0.00022 -0.00017 -0.00019 -0.00014 -0.00040 -0.00042 -0.00037 0.00015 0.00021 0.00017 0.00003 0.00010 0.00005 0.00025 0.00031 0.00027 -0.00020 -0.00017 -0.00010 -0.00008 0.00012 0.00016 0.00002 0.00007 -0.00015 0.00001 -0.00018 -0.00001 0.00015 0.00006 0.00010 0.00002 0.00033 0.00031 0.00015 0.00013 -0.00023 -0.00015 -0.00022 -0.00013 0.00057 0.00066 0.00058 0.00056 0.00065 0.00056 -0.00023 -0.00018 0.00001 0.00007 0.00001 0.00002 0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 0.00006 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00005 0.00001 0.00036 -0.00011 0.00011 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00006 -0.00004 0.00009 0.00000 -0.00009 -0.00007 -0.00001 0.00000 0.00006 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00011 0.00019 -0.00009 0.00001 0.00003 -0.00004 0.00005 0.00002 -0.00007 -0.00004 0.00016 -0.00008 -0.00007 0.00007 -0.00003 0.00015 -0.00005 -0.00001 -0.00009 -0.00001 0.00001 0.00240 0.00228 -0.00172 -0.00168 -0.00166 0.00075 0.00088 0.00081 0.00094 0.00073 0.00086 0.00007 0.00005 0.00003 0.00010 0.00008 0.00005 0.00012 0.00010 0.00007 0.00011 0.00011 0.00013 0.00021 0.00021 0.00023 0.00018 0.00018 0.00020 0.00014 0.00017 0.00002 0.00005 -0.00008 -0.00018 0.00004 -0.00005 -0.00021 -0.00009 -0.00024 -0.00012 -0.00002 0.00000 0.00007 0.00010 0.00024 0.00002 0.00011 -0.00011 -0.00005 -0.00007 0.00017 0.00014 -0.00077 -0.00078 -0.00078 -0.00100 -0.00101 -0.00100 2.69455 2.78170 2.89393 2.93288 2.93369 2.09555 2.67856 2.67784 2.66461 2.07147 2.08977 2.09017 2.08769 2.08811 2.09020 2.09014 2.67072 2.07306 2.68854 2.67689 2.86704 2.07347 2.08498 2.09397 2.08602 2.09413 2.09418 2.08093 1.99329 1.94949 1.94685 1.87431 1.93273 1.87884 1.87788 2.11612 2.11165 2.05541 2.10958 2.11479 2.05868 1.93705 1.93076 1.94033 1.88151 1.88043 1.89168 1.94062 1.93116 1.93580 1.89111 1.88165 1.88145 2.11228 2.08292 2.08792 2.06133 2.09388 2.12648 2.03864 2.11919 2.12518 2.12392 2.08610 2.07313 1.93155 1.94945 1.93648 1.87459 1.89846 1.87084 1.94637 1.93476 1.84801 1.90351 1.91392 1.91669 1.69230 -1.50702 1.07236 -1.05219 -3.13003 1.06077 -2.07692 -1.11267 2.03282 3.11696 -0.02073 -1.09711 3.09831 0.99561 1.08420 -1.00356 -3.10626 3.13260 1.04484 -1.05787 -0.99391 -3.09636 1.09970 3.10647 1.00402 -1.08310 1.05749 -1.04496 -3.13208 -3.13937 -0.01551 -0.00155 3.12230 3.13013 0.00100 -0.00770 -3.13682 3.09090 0.00816 -0.03351 -3.11625 0.01077 -3.12185 3.13986 0.00724 -3.08688 0.03548 -0.00522 3.11714 -0.00413 3.12855 -3.12643 0.00626 -0.53016 1.55754 -2.63937 2.59125 -1.60424 0.48204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.005875 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.805806e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 12 8 12 3 5 6 13 4 7 8 14 15 16 17 18 19 20 10 21 9 10 11 22 23 24 25 26 27 28 1.426 1.4721 1.5314 1.552 1.5524 1.1089 1.4174 1.417 1.41 1.0962 1.1058 1.1061 1.1048 1.105 1.1061 1.106 1.4133 1.097 1.4227 1.4165 1.5171 1.0972 1.1033 1.1081 1.1039 1.1082 1.1082 1.1012 -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 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 8 3 3 3 5 5 6 2 2 4 3 3 8 2 2 2 15 15 16 2 2 2 18 18 19 3 3 10 1 1 4 8 8 10 7 7 9 9 9 9 23 23 24 1 1 1 26 26 27 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 5 6 13 6 13 13 4 7 7 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 4 9 9 10 11 11 9 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.1864 111.7041 111.5405 107.3902 110.7396 107.6474 107.5933 121.2461 120.9851 117.7685 120.8644 121.1689 117.9591 110.9889 110.6252 111.1732 107.7994 107.7406 108.3837 111.189 110.6496 110.9123 108.3518 107.8105 107.7992 121.0266 119.3426 119.627 118.1118 119.9595 121.8433 116.8053 121.4189 121.7666 121.6885 119.5237 118.7858 110.6718 111.6858 110.9566 107.4102 108.7697 107.1932 111.51 110.856 105.8837 109.0682 109.6601 109.8176 -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 = 0.0001|-DE/DX = -0.0001|-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 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 12 12 8 8 8 5 5 6 6 13 13 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 2 2 7 7 2 2 4 4 3 3 14 14 3 3 21 21 1 1 4 4 8 8 11 11 8 8 8 10 10 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:5,6,11,12,10,7,4,2,9,3,8,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:28OCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s1s4;s8;s7s9;s9;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.878743 0.000000 3.653879 1.491269 0.000000 2.378924 2.500033 1.394847 0.000000 5.292365 1.540441 2.520617 3.098893 0.000000 5.293019 1.540550 2.520754 3.099294 2.520938 0.000000 4.152099 2.499735 1.394838 2.415989 3.577413 3.577418 0.000000 1.362363 3.781738 2.415955 1.394830 4.392918 4.393259 2.789813 0.000000 2.396688 4.280958 2.789689 2.415899 5.073625 5.073998 2.416088 1.394822 0.000000 3.665497 3.781467 2.415831 2.789600 4.742507 4.742669 1.394835 2.415948 1.394930 0.000000 2.856429 5.773834 4.282577 3.789288 6.522078 6.522233 3.777200 2.510605 1.492969 2.492198 0.000000 1.426228 5.589576 4.454784 3.216310 6.186909 5.646327 4.965698 2.378230 3.235519 4.468683 3.457834 0.000000 5.745179 1.098611 2.118700 3.394393 2.130095 2.130149 2.548719 4.534594 4.750803 3.941591 6.212848 6.469165 0.000000 2.601618 2.721459 2.163717 1.087124 2.979438 2.980707 3.406682 2.146034 3.395416 3.876642 4.655044 3.273923 3.778411 0.000000 4.832293 2.198917 2.848547 2.907612 1.095321 2.794165 4.100323 4.182462 5.117689 5.084311 6.505829 5.691084 3.064087 2.438916 0.000000 6.336471 2.180711 3.462505 4.123939 1.095489 2.760507 4.439292 5.453802 6.120632 5.695903 7.583557 7.159652 2.435930 3.913962 1.769117 0.000000 5.416205 2.184480 2.753473 3.380111 1.095618 3.482626 3.512326 4.474857 4.977770 4.575391 6.354864 6.495675 2.496311 3.465668 1.770629 1.771082 0.000000 5.417475 2.184591 2.753696 3.380876 3.482671 1.095751 3.512233 4.475546 4.978451 4.575614 6.355168 5.585341 2.496228 3.467759 3.807714 3.765271 4.335020 0.000000 6.336782 2.180628 3.462469 4.124014 2.760173 1.095370 4.439270 5.453884 6.120829 5.695998 7.583583 6.692943 2.435992 3.914625 3.130899 2.546478 3.764964 1.771279 0.000000 4.832606 2.198937 2.848361 2.907665 2.794319 1.095349 4.099997 4.182392 5.117621 5.084061 6.505517 5.072737 3.064112 2.440208 2.621259 3.131634 3.807664 1.770717 1.769161 0.000000 5.238800 2.723069 2.164759 3.407190 3.821151 3.820599 1.086767 3.876471 3.394432 2.144469 4.635825 6.022564 2.304863 4.315320 4.571068 4.490593 3.695573 3.694402 4.490173 4.570331 0.000000 4.555544 4.644223 3.395043 3.876328 5.625418 5.624580 2.145719 3.406376 2.163547 1.086812 2.707098 5.293237 4.605157 4.963406 6.064957 6.523692 5.364595 5.362971 6.522967 6.063748 2.452131 0.000000 2.632878 6.259909 4.793851 4.074724 6.793410 7.041041 4.491472 2.723498 2.146674 3.314579 1.095087 3.367481 6.805264 4.785788 6.637853 7.883167 6.569897 7.003968 8.099545 6.900495 5.409729 3.621533 0.000000 3.105566 6.239610 4.774752 4.224490 7.133532 6.767517 4.316421 2.954097 2.135283 3.084090 1.094397 3.229512 6.696509 5.021810 7.085846 8.170404 7.101945 6.456689 7.849467 6.701659 5.157625 3.250404 1.784308 0.000000 3.900008 6.248812 4.784973 4.550707 7.008895 7.130438 3.993387 3.401866 2.150066 2.609639 1.095607 4.551947 6.524912 5.501332 7.124791 8.045866 6.718305 6.934738 8.152965 7.248644 4.662981 2.384107 1.757251 1.772282 0.000000 2.086299 5.953092 4.714452 3.679293 6.752829 6.016802 4.952756 2.674079 3.074786 4.259485 3.016327 1.094177 6.711824 3.982710 6.399492 7.732142 7.033424 5.771368 7.091466 5.583506 5.956382 4.923493 3.136595 2.480799 4.057973 0.000000 2.077582 5.191883 4.276639 3.074722 5.826038 4.980969 4.999369 2.705722 3.744997 4.781270 4.272888 1.094600 6.118886 2.894136 5.291087 6.707697 6.308920 4.909202 5.980344 4.300710 6.010129 5.688567 4.328436 4.030118 5.347086 1.792603 0.000000 2.050771 6.532305 5.437518 4.129543 6.981764 6.572036 5.983093 3.281611 4.122979 5.432563 4.100584 1.093512 7.455880 4.036337 6.372625 7.947228 7.264669 6.574856 7.585815 5.901794 7.053835 6.220708 3.757425 3.854389 5.176295 1.776564 1.776969 0.000000 1.5217313 0.6046498 0.4908570 -9.89616 -9.89120 -9.88783 -9.88748 -9.87914 -9.87548 -9.87389 -0.97252 -0.78360 -0.73244 -0.68274 -0.68134 -0.63186 -0.61127 -0.60699 -0.55079 -0.52960 -0.50328 -0.45935 -0.43415 -0.42236 -0.41048 -0.39627 -0.38697 -0.37807 -0.37256 -0.36908 -0.36296 -0.33700 -0.33504 -0.32340 -0.31839 -0.30578 -0.29387 -0.28596 -0.27660 -0.27391 -0.21342 -0.21153 -0.19843 -0.02743 -0.01776 0.06579 0.09118 0.09767 0.10894 0.11632 0.11772 0.12079 0.13200 0.13730 0.14891 0.15414 0.16003 0.16554 0.17732 0.18189 0.18534 0.18905 0.19494 0.19797 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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 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 -18.76569 -9.94272 -9.93821 -9.89861 -9.89639 -9.89616 -9.89120 -9.88783 -9.88748 -9.87914 -9.87548 -9.87389 -0.97252 -0.78360 -0.73244 -0.68274 -0.68134 -0.63186 -0.61127 -0.60699 -0.55079 -0.52960 -0.50328 -0.45935 -0.43415 -0.42236 -0.41048 -0.39627 -0.38697 -0.37807 -0.37256 -0.36908 -0.36296 -0.33700 -0.33504 -0.32340 -0.31839 -0.30578 -0.29387 -0.28596 -0.27660 -0.27391 -0.21342 -0.21153 -0.19843 -0.02743 -0.01776 0.06579 0.09118 0.09767 0.10894 0.11632 0.11772 0.12079 0.13200 0.13730 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13214 0.85962 0.92916 0.88517 1.23214 1.13845 1.12330 0.35540 0.27384 0.34667 1.17426 0.81405 0.72370 0.59551 0.87952 0.90753 0.86078 0.09947 0.15412 0.04416 1.17435 0.81392 0.75896 0.35114 0.91936 0.92139 0.77240 -0.19707 -0.34282 0.17487 1.17429 0.81391 0.74813 0.53990 0.92429 0.93803 0.79375 0.13361 0.25284 0.25104 1.17425 0.81430 0.72788 0.68192 0.91613 0.91842 0.88029 0.20735 0.23047 0.15211 1.17425 0.81430 0.72802 0.68164 0.92086 0.89700 0.89647 0.21762 0.18907 0.18736 1.17434 0.81400 0.75009 0.54683 0.93250 0.92427 0.78324 0.19172 0.14942 0.25203 1.17433 0.81381 0.76699 0.30989 0.89393 0.85944 0.82664 0.02172 -0.03652 0.18493 1.17432 0.81390 0.75539 0.37148 0.91350 0.91707 0.78876 -0.08696 -0.15700 0.20304 1.17436 0.81398 0.75237 0.52955 0.92901 0.92970 0.77444 0.07841 0.16685 0.24408 1.17414 0.81429 0.72380 0.71684 0.88705 0.93590 0.93228 0.15762 0.24351 0.23167 1.17431 0.81432 0.74855 0.66754 0.94425 0.90169 0.81311 0.18153 0.15996 0.12107 0.52276 0.26513 0.51794 0.22621 0.51569 0.26990 0.51549 0.27181 0.51468 0.25545 0.51491 0.25750 0.51546 0.27002 0.51601 0.27132 0.52136 0.23799 0.52127 0.24067 0.51041 0.24020 0.51424 0.26374 0.51484 0.26072 0.51982 0.26785 0.51912 0.26337 0.51749 0.24839 0.0071 -0.1374 1.6453 1.6510 -67.0970 -67.7724 -76.8994 0.9634 -3.4362 -1.9554 3.4926 2.8172 -6.3098 0.9634 -3.4362 -1.9554 -14.7216 8.5443 -4.4003 -12.3034 1.2821 7.1641 -4.0170 2.7528 5.2350 7.4190 -2165.0663 -747.8561 -295.9961 46.0560 0.1654 38.0831 10.5573 11.1846 5.0407 -474.9182 -428.0706 -194.8384 -8.7823 -5.8164 7.5390 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 0 148.1171 AuxInfo=1/0/N:5,6,11,12,10,7,4,2,9,3,8,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:28OCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s1s4;s8;s7s9;s9;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.000911 0.000000 3.743031 1.531398 0.000000 2.432407 2.570245 1.417423 0.000000 5.365932 1.551974 2.551797 3.147727 0.000000 5.424665 1.552434 2.549706 3.170939 2.554422 0.000000 4.225890 2.566623 1.417044 2.426658 3.645900 3.624359 0.000000 1.426019 3.868267 2.459245 1.410031 4.459923 4.476391 2.801320 0.000000 2.466548 4.419193 2.887816 2.475677 5.195003 5.199076 2.471270 1.422686 0.000000 3.733280 3.870102 2.463700 2.806216 4.824070 4.813954 1.413265 2.418320 1.416545 0.000000 2.926635 5.936120 4.404796 3.867608 6.659564 6.674922 3.867764 2.564384 1.517139 2.563422 0.000000 1.472108 5.771119 4.581236 3.316953 6.335933 5.844841 5.047840 2.433267 3.259549 4.514379 3.447806 0.000000 5.857958 1.108909 2.142419 3.449960 2.163740 2.163427 2.597184 4.601541 4.864567 4.008662 6.354402 6.638276 0.000000 2.612250 2.803872 2.195220 1.096170 3.028949 3.087255 3.435011 2.153854 3.448328 3.901465 4.717679 3.372864 3.856948 0.000000 4.844704 2.204768 2.841238 2.907941 1.105849 2.830337 4.125547 4.199764 5.185647 5.116454 6.585252 5.790153 3.095555 2.438191 0.000000 6.410523 2.200307 3.511224 4.179605 1.106067 2.787713 4.538986 5.528733 6.259842 5.805543 7.739453 7.311579 2.505576 3.963489 1.787199 0.000000 5.494830 2.206274 2.797830 3.437797 1.104751 3.523101 3.593084 4.553614 5.109863 4.669923 6.502187 6.643600 2.518092 3.514600 1.785467 1.792931 0.000000 5.593008 2.207050 2.794736 3.474372 3.523337 1.104975 3.555620 4.581384 5.117068 4.652072 6.529225 5.820514 2.517786 3.600762 3.851278 3.800954 4.381558 0.000000 6.460073 2.201037 3.509957 4.197382 2.788306 1.106082 4.521858 5.542232 6.263388 5.797284 7.752847 6.888858 2.505684 4.008584 3.163706 2.564022 3.801339 1.792764 0.000000 4.911661 2.204354 2.838631 2.933276 2.829026 1.106050 4.105363 4.217363 5.189460 5.106177 6.601029 5.224997 3.094891 2.512109 2.655776 3.162068 3.849725 1.786605 1.787370 0.000000 5.322746 2.766082 2.175997 3.424073 3.881333 3.848145 1.097011 3.898270 3.456786 2.175684 4.738269 6.117533 2.330698 4.351498 4.597982 4.591376 3.765647 3.706846 4.563480 4.568592 0.000000 4.627290 4.740399 3.451107 3.903324 5.716267 5.705990 2.174747 3.415994 2.169652 1.097228 2.763186 5.332789 4.679654 4.998534 6.107705 6.648861 5.465145 5.446754 6.640158 6.097431 2.496280 0.000000 2.563480 6.400310 4.896364 4.101279 6.922001 7.138435 4.597633 2.718345 2.168127 3.416385 1.103300 3.168548 6.943205 4.770439 6.692353 8.023675 6.738883 7.115734 8.211931 6.924312 5.543449 3.742228 0.000000 3.333280 6.441968 4.933460 4.383936 7.324647 6.974569 4.394901 3.102002 2.184472 3.119690 1.108070 3.372503 6.856855 5.191691 7.240684 8.376484 7.291278 6.676632 8.071109 6.871539 5.226647 3.225910 1.782324 0.000000 3.929173 6.409848 4.906497 4.610528 7.116897 7.300499 4.107071 3.430931 2.172150 2.716172 1.103878 4.547987 6.673910 5.539665 7.165742 8.182662 6.819629 7.144841 8.343564 7.354960 4.800836 2.505362 1.794319 1.780307 0.000000 2.142765 6.208856 4.902523 3.828365 6.958377 6.310355 5.081284 2.746215 3.086815 4.324708 2.941157 1.108168 6.954268 4.135874 6.547487 7.953368 7.221111 6.115325 7.391006 5.824440 6.102417 4.969876 2.829777 2.555991 4.018834 0.000000 2.134647 5.365711 4.374629 3.170767 6.007724 5.169585 5.028334 2.726179 3.717884 4.760332 4.215418 1.108166 6.272191 3.043334 5.447995 6.892459 6.490094 5.104304 6.172855 4.464852 6.048625 5.655620 4.124720 4.079178 5.309336 1.805117 0.000000 2.065672 6.666348 5.533509 4.192340 7.068665 6.719935 6.061194 3.335884 4.175971 5.499716 4.146934 1.101174 7.586534 4.070372 6.402772 8.028591 7.356803 6.773210 7.722249 5.999129 7.144977 6.293573 3.611857 4.079889 5.211060 1.806024 1.807770 0.000000 1.4966124 0.5748090 0.4708738 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5184 LenP2D= 17702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.48D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.013972981997 -503.109650052003 -0.095677070006 -503.278913380943 -0.169263328941 -503.280806960903 -0.001893579960 -503.287555903354 -0.006748942451 -503.287927528285 -0.000371624930 -503.287934181823 -0.000006653538 -503.287935697177 -0.000001515354 -503.287959297710 -0.000023600533 -503.287959460300 -0.000000162589 -503.287959456771 0.000000003529 -503.287959499096 -0.000000042324 -503.287959501536 -0.000000002441 -503.287959501625 -0.000000000089 -503.287959501649 -0.000000000024 -503.287959502 15 5.014712787879e+02 -2.577831132404e+03 8.695627124782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80425529e-03 -5.40565147e-02 6.47298399e-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 8 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 -0.021413732 -0.018418190 -0.030888821 0.019951742 -0.006171933 -0.000129105 0.009445984 -0.000778605 -0.000117270 -0.000457043 -0.006146156 -0.001278212 0.000312813 0.002257508 -0.002156866 -0.000182788 0.001469898 0.002883823 -0.000065638 0.009762855 0.002692787 0.023231287 0.009866846 0.007968538 -0.017536105 0.014680522 0.000221636 0.005819258 0.004410141 0.000380749 -0.008115641 0.002433199 -0.004714840 -0.005542820 -0.008383016 0.008753372 0.001225203 0.006713866 0.001479052 0.001324746 -0.005586208 -0.001514460 -0.003317334 -0.005843124 -0.001166097 0.006886698 -0.001162636 0.000393247 -0.001566680 0.003540297 -0.005074340 -0.002214156 0.001408547 0.005916485 0.006878112 -0.001145162 0.000094057 -0.003124951 -0.005818212 -0.001768223 0.006456160 0.003044686 0.001046362 -0.004885322 0.004945713 0.000197747 -0.004204698 -0.005771011 -0.001720897 -0.007777804 -0.002205222 0.004971347 -0.000221111 0.005575572 0.001754725 -0.003857036 0.004327385 0.008489187 0.005978650 -0.004147549 0.007326432 -0.003027799 -0.002860013 -0.004040413 0.030888821 0.007615190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.298482429470 -503.298539024491 -0.000056595021 -503.298538261201 0.000000763290 -503.298539644603 -0.000001383402 -503.298610172018 -0.000070527414 -503.298610273235 -0.000000101217 -503.298610286630 -0.000000013395 -503.298610321863 -0.000000035233 -503.298610326898 -0.000000005035 -503.298610326938 -0.000000000039 -503.298610326941 -0.000000000004 -503.298610327 11 5.006201727040e+02 -2.552240385634e+03 8.573236843533e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 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 -18.767329 -9.947494 -9.939381 -9.909350 -9.905685 -9.905248 -9.898795 -9.895764 -9.894983 -9.887136 -9.880959 -9.879550 -0.941630 -0.773978 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1.361245 1.423718 1.811013 2.286242 1.087198 1.255719 1.538706 1.586498 1.904258 1.781113 2.140323 1.913041 2.023856 2.105122 2.318222 1.981595 2.490109 2.103910 1.701699 1.954901 2.078544 1.733165 1.618296 2.043673 2.166231 1.904160 2.932219 2.870886 2.148331 1.902298 2.371212 2.229504 2.563123 2.740715 2.890159 2.830920 2.765073 2.967376 2.781002 2.917105 3.164923 3.020053 2.906818 2.641821 2.961313 2.773923 2.668672 2.686982 2.637348 2.724818 2.569661 2.577155 2.701896 2.839336 2.765926 2.718734 2.679075 2.536844 2.597123 2.712758 2.842864 2.955872 5.409917 57.408824 57.392713 57.411047 57.408960 57.406189 57.397253 57.397242 57.390832 57.380834 57.399831 57.384651 105.841912 5.006201727040D+02 PT2421.700S 2017-06-11T19:26:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.275890 -0.253110 0.653501 -0.569787 -0.703116 -0.706570 -0.518437 0.184845 0.306518 -0.392748 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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 -18.76733 -9.94749 -9.93938 -9.90935 -9.90569 -9.90525 -9.89880 -9.89576 -9.89498 -9.88714 -9.88096 -9.87955 -0.94163 -0.77398 -0.72519 -0.67896 -0.67084 -0.62427 -0.60987 -0.60466 -0.54632 -0.52731 -0.49908 -0.44848 -0.42525 -0.41937 -0.39772 -0.39090 -0.38470 -0.37450 -0.37132 -0.36350 -0.35953 -0.33884 -0.33445 -0.32599 -0.31770 -0.30454 -0.29375 -0.28578 -0.27887 -0.27332 -0.21328 -0.21135 -0.20069 -0.03155 -0.02539 0.05205 0.08608 0.09595 0.10045 0.10732 0.11452 0.11488 0.12801 0.13296 0.14473 0.14585 0.15506 0.16786 0.16917 0.17347 0.17831 0.18122 0.18679 0.19222 0.19796 0.20645 0.21314 0.22088 0.22656 0.23262 0.24752 0.25019 0.26829 0.27990 0.29000 0.29403 0.30113 0.30791 0.31863 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85943 0.94048 0.91432 1.20967 1.12549 1.09155 0.36326 0.30603 0.35608 1.17432 0.81409 0.72211 0.61242 0.85964 0.90240 0.85568 0.09954 0.15318 0.04438 1.17443 0.81396 0.75703 0.39592 0.90340 0.90691 0.76319 -0.17911 -0.31617 0.17721 1.17434 0.81394 0.74745 0.55901 0.91082 0.93129 0.78914 0.12249 0.23157 0.25508 1.17428 0.81433 0.72645 0.69147 0.91168 0.91284 0.87339 0.20754 0.22846 0.15208 1.17428 0.81433 0.72671 0.69035 0.91521 0.89125 0.89036 0.21596 0.18981 0.18614 1.17438 0.81404 0.74968 0.56265 0.92132 0.91499 0.77876 0.17780 0.14508 0.25666 1.17446 0.81383 0.76438 0.38710 0.87965 0.83400 0.81266 0.01315 -0.02565 0.19191 1.17439 0.81395 0.75367 0.41302 0.90194 0.90015 0.78042 -0.09275 -0.15678 0.20511 1.17440 0.81403 0.75156 0.54405 0.91713 0.92193 0.77095 0.06073 0.15831 0.24812 1.17418 0.81433 0.72182 0.73081 0.87206 0.93540 0.92574 0.15744 0.25469 0.22922 1.17439 0.81432 0.74690 0.68532 0.91983 0.89690 0.80693 0.18038 0.16895 0.12523 0.51801 0.27426 0.51299 0.23730 0.51145 0.27564 0.51107 0.27898 0.51080 0.26111 0.51104 0.26324 0.51107 0.27756 0.51155 0.27616 0.51655 0.25251 0.51638 0.25558 0.50665 0.23867 0.50825 0.26891 0.51035 0.26474 0.51397 0.26946 0.51285 0.26984 0.51397 0.25385 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 O 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 -0.298650 -0.237756 0.603215 -0.535119 -0.692501 -0.694413 -0.495377 0.154514 0.306890 -0.361206 -0.815685 -0.519142 0.207739 0.249709 0.212902 0.209946 0.228093 0.225718 0.211364 0.212285 0.230941 0.228041 0.254682 0.222837 0.224916 0.216563 0.217314 0.232179 0.00000 5.49157972e-03 9.14585927e-03 6.70299868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0140 0.0232 1.7037 1.7039 -65.9565 -68.2032 -77.3947 0.6712 -3.7341 -2.0481 4.5616 2.3149 -6.8766 0.6712 -3.7341 -2.0481 -18.8697 9.3502 -4.8013 -13.0079 1.2157 7.4664 -3.3079 2.8005 5.1300 7.4511 -2264.1104 -758.9336 -304.2557 40.0019 -3.3420 35.5663 2.9056 10.3149 -3.3271 -492.7048 -450.5253 -197.2424 -10.0778 -4.9816 6.0782 0 -503.2986103 8.707E-9 1.413E-5 3.391462,1.7211019,-5.1125638,0.4989965,-2.7762199,-1.5227488 C01 [X(C11H16O1)] 0.0054916 0.0091459 0.6702999 @ 0.000031760 -0.000018382 0.000021066 0.000006676 -0.000001015 0.000005070 0.000029233 0.000002215 -0.000000849 0.000000437 0.000010977 0.000017985 0.000002892 -0.000009568 -0.000015894 0.000001750 -0.000003710 0.000003303 -0.000009238 0.000006942 -0.000010461 -0.000035307 -0.000037677 -0.000016976 -0.000010929 -0.000004081 -0.000005977 0.000013307 -0.000000279 -0.000003387 -0.000004290 0.000003009 0.000005279 -0.000000344 0.000032108 -0.000048241 -0.000000505 0.000007767 -0.000000915 -0.000001768 -0.000008945 -0.000001850 -0.000007863 -0.000007814 0.000001905 0.000003617 -0.000003110 0.000001968 -0.000004556 -0.000002671 -0.000004170 -0.000001709 0.000004498 0.000002165 0.000005883 0.000002450 -0.000003099 -0.000003724 -0.000002989 0.000000245 0.000007221 0.000002447 -0.000002896 -0.000006276 0.000004253 -0.000007662 0.000007381 -0.000034595 0.000016347 -0.000013441 -0.000002204 0.000005384 0.000005728 0.000005081 0.000008064 -0.000017958 0.000052522 0.000013376 0.000010354 0.000002354 0.000018178 -0.000008331 0.000000415 0.000002044 148.1171 AuxInfo=1/0/N:5,6,11,12,10,7,4,2,9,3,8,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:28OCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s1s4;s8;s7s9;s9;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000080790 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:5,6,11,12,10,7,4,2,9,3,8,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:28OCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s1s4;s8;s7s9;s9;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17689.inp" -scrdir="/scratch/" chk=000080790-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 000080790 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 16 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 15.9949146 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 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 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| 0.000057 0.000016 0.123159 0.032556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.9979081958 152 352 152 45 45 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 28 28 28 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 0 148.1171 AuxInfo=1/0/N:5,6,11,12,10,7,4,2,9,3,8,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:28OCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s1s4;s8;s7s9;s9;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.000911 0.000000 3.743031 1.531399 0.000000 2.432406 2.570245 1.417424 0.000000 5.365932 1.551974 2.551798 3.147727 0.000000 5.424666 1.552435 2.549706 3.170940 2.554423 0.000000 4.225890 2.566622 1.417044 2.426658 3.645900 3.624359 0.000000 1.426018 3.868267 2.459245 1.410031 4.459924 4.476391 2.801320 0.000000 2.466547 4.419193 2.887816 2.475677 5.195003 5.199077 2.471270 1.422686 0.000000 3.733280 3.870103 2.463700 2.806216 4.824071 4.813955 1.413266 2.418321 1.416546 0.000000 2.926634 5.936119 4.404795 3.867608 6.659564 6.674922 3.867763 2.564384 1.517138 2.563422 0.000000 1.472108 5.771119 4.581236 3.316953 6.335934 5.844841 5.047841 2.433267 3.259549 4.514380 3.447806 0.000000 5.857957 1.108909 2.142419 3.449960 2.163740 2.163428 2.597183 4.601540 4.864567 4.008662 6.354401 6.638276 0.000000 2.612249 2.803872 2.195219 1.096169 3.028950 3.087256 3.435011 2.153854 3.448327 3.901465 4.717678 3.372864 3.856948 0.000000 4.844704 2.204768 2.841238 2.907941 1.105849 2.830338 4.125547 4.199764 5.185647 5.116454 6.585252 5.790153 3.095555 2.438192 0.000000 6.410523 2.200308 3.511224 4.179606 1.106066 2.787713 4.538986 5.528733 6.259842 5.805543 7.739452 7.311579 2.505576 3.963489 1.787199 0.000000 5.494831 2.206275 2.797830 3.437798 1.104751 3.523102 3.593085 4.553615 5.109863 4.669924 6.502187 6.643600 2.518092 3.514600 1.785467 1.792931 0.000000 5.593007 2.207049 2.794736 3.474373 3.523337 1.104974 3.555620 4.581384 5.117068 4.652073 6.529225 5.820514 2.517787 3.600762 3.851278 3.800954 4.381558 0.000000 6.460073 2.201037 3.509958 4.197382 2.788306 1.106082 4.521858 5.542232 6.263388 5.797284 7.752847 6.888858 2.505684 4.008584 3.163707 2.564023 3.801339 1.792763 0.000000 4.911661 2.204354 2.838631 2.933277 2.829026 1.106050 4.105364 4.217363 5.189460 5.106178 6.601029 5.224997 3.094891 2.512109 2.655777 3.162068 3.849725 1.786604 1.787371 0.000000 5.322746 2.766082 2.175997 3.424073 3.881334 3.848145 1.097011 3.898270 3.456787 2.175685 4.738269 6.117533 2.330698 4.351498 4.597982 4.591376 3.765647 3.706846 4.563480 4.568593 0.000000 4.627290 4.740399 3.451107 3.903324 5.716268 5.705990 2.174747 3.415995 2.169653 1.097228 2.763186 5.332789 4.679653 4.998534 6.107705 6.648861 5.465146 5.446754 6.640158 6.097431 2.496280 0.000000 2.563480 6.400310 4.896364 4.101279 6.922001 7.138435 4.597633 2.718346 2.168126 3.416385 1.103300 3.168549 6.943205 4.770439 6.692353 8.023675 6.738884 7.115734 8.211931 6.924312 5.543449 3.742228 0.000000 3.333279 6.441968 4.933459 4.383936 7.324647 6.974570 4.394901 3.102002 2.184472 3.119690 1.108070 3.372503 6.856855 5.191690 7.240684 8.376485 7.291279 6.676633 8.071110 6.871539 5.226648 3.225911 1.782323 0.000000 3.929173 6.409848 4.906497 4.610528 7.116897 7.300499 4.107071 3.430931 2.172150 2.716172 1.103879 4.547987 6.673910 5.539664 7.165742 8.182662 6.819630 7.144841 8.343564 7.354960 4.800836 2.505363 1.794319 1.780307 0.000000 2.142765 6.208857 4.902523 3.828365 6.958378 6.310356 5.081285 2.746215 3.086815 4.324708 2.941157 1.108168 6.954269 4.135874 6.547488 7.953369 7.221112 6.115326 7.391006 5.824440 6.102417 4.969876 2.829777 2.555990 4.018834 0.000000 2.134646 5.365710 4.374628 3.170766 6.007724 5.169585 5.028334 2.726178 3.717884 4.760332 4.215417 1.108166 6.272191 3.043334 5.447994 6.892459 6.490094 5.104303 6.172854 4.464851 6.048626 5.655620 4.124721 4.079178 5.309336 1.805118 0.000000 2.065673 6.666348 5.533509 4.192340 7.068666 6.719936 6.061194 3.335884 4.175971 5.499716 4.146934 1.101174 7.586534 4.070372 6.402772 8.028592 7.356803 6.773210 7.722249 5.999129 7.144978 6.293573 3.611858 4.079889 5.211060 1.806024 1.807770 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:5,6,11,12,10,7,4,2,9,3,8,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:28OCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s1s4;s8;s7s9;s9;s1;s2;s4;s5;s5;s5;s6;s6;s6;s7;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4966123 0.5748090 0.4708738 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= 5460 NPrTT= 27328 LenC2= 5184 LenP2D= 17702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.48D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.047046360238 -503.132644135636 -0.085597775398 -503.287283804423 -0.154639668788 -503.290288311454 -0.003004507030 -503.298100370602 -0.007812059148 -503.298530622653 -0.000430252050 -503.298540756520 -0.000010133868 -503.298543497725 -0.000002741205 -503.298608209307 -0.000064711582 -503.298608221489 -0.000000012182 -503.298608338197 -0.000000116708 -503.298608379446 -0.000000041249 -503.298608383118 -0.000000003672 -503.298608383190 -0.000000000072 -503.298608383209 -0.000000000018 -503.298608383218 -0.000000000009 -503.298608383 16 5.006201817597e+02 -2.552240356102e+03 8.573236577629e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.37D+02 8.61D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 6.47D+01 1.37D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.89D-01 4.63D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 3.44D-05 5.39D-04. 40 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 4.06D-09 7.53D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.07D-13 4.89D-08. 2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.88D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.958 1.279 125.310 0.617 -4.487 81.699 257.670 -2.441 235.737 6.181 -21.308 129.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1141S 2017-06-11T19:32:34.000+02:00 -18.76733 -9.94749 -9.93938 -9.90935 -9.90569 -9.90525 -9.89880 -9.89576 -9.89498 -9.88714 -9.88096 -9.87955 -0.94163 -0.77398 -0.72519 -0.67896 -0.67084 -0.62427 -0.60987 -0.60466 -0.54632 -0.52731 -0.49908 -0.44848 -0.42525 -0.41937 -0.39772 -0.39089 -0.38470 -0.37450 -0.37132 -0.36350 -0.35953 -0.33884 -0.33445 -0.32599 -0.31770 -0.30454 -0.29375 -0.28578 -0.27887 -0.27332 -0.21328 -0.21136 -0.20069 -0.03155 -0.02539 0.05205 0.08608 0.09595 0.10045 0.10733 0.11452 0.11488 0.12801 0.13296 0.14473 0.14585 0.15506 0.16786 0.16917 0.17347 0.17831 0.18122 0.18679 0.19222 0.19796 0.20646 0.21314 0.22088 0.22655 0.23262 0.24752 0.25019 0.26829 0.27990 0.29000 0.29403 0.30113 0.30790 0.31863 0.33161 0.34070 0.34698 0.36042 0.37482 0.38048 0.38629 0.38894 0.40361 0.41566 0.43103 0.43398 0.44854 0.44885 0.46463 0.47630 0.48049 0.50545 0.52995 0.54516 0.57594 0.57956 0.61836 0.64807 0.66216 0.67089 0.72138 0.75538 0.76650 0.85314 0.86655 0.88876 0.90413 0.91880 0.94560 0.94857 0.95477 0.97399 0.99633 1.05382 1.06008 1.06684 1.09008 1.09308 1.09670 1.11375 1.11917 1.13211 1.14151 1.16833 1.18407 1.19504 1.21031 1.23778 1.27276 1.34001 1.37552 1.47078 1.73644 22.32293 22.52182 22.54453 22.57421 22.61438 22.62728 22.63143 22.68267 22.69239 22.72163 22.80501 41.56591 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 O 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 -0.298650 -0.237735 0.603216 -0.535133 -0.692502 -0.694420 -0.495379 0.154512 0.306892 -0.361209 -0.815680 -0.519138 0.207733 0.249712 0.212900 0.209945 0.228091 0.225720 0.211364 0.212285 0.230944 0.228043 0.254680 0.222836 0.224916 0.216563 0.217314 0.232179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.298650 -0.030002 0.603216 -0.285421 -0.041566 -0.045051 -0.264435 0.154512 0.306892 -0.133165 -0.113248 0.146918 0.00000 1.55501924e-03 9.55782457e-03 -6.70307315e-01 1.57958089e+02 1.27942852e+00 1.25310166e+02 6.17428304e-01 -4.48660577e+00 8.16989632e+01 -24.0194 -12.7484 -0.0008 -0.0006 0.0004 7.7852 15.8427 37.5551 94.6157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.3020 37.2308 94.6049 110.4913 129.5090 141.1293 174.8182 200.7590 214.9027 242.7772 271.2833 292.1652 325.1533 376.3319 402.7753 462.7634 476.5681 512.2905 551.7218 661.1320 682.4520 731.2603 741.6067 831.5108 853.1324 898.4275 903.4435 917.0604 951.9909 955.5767 971.5496 994.0820 1045.4891 1058.9561 1110.5062 1113.3551 1115.9595 1132.0437 1152.0693 1174.0393 1207.3054 1239.2155 1265.8175 1310.0916 1322.2933 1373.6722 1376.5194 1392.0555 1395.0490 1404.7358 1439.9136 1456.3743 1466.0694 1466.4698 1467.5079 1467.7743 1478.2762 1482.6711 1483.6075 1498.3743 1576.7662 1619.7266 2950.7316 2972.8452 2973.7082 2977.2705 2980.9350 3034.6047 3055.0057 3066.8975 3074.1734 3076.6026 3081.9864 3094.3476 3109.0000 3111.1481 3133.5542 3138.1646 2.5689 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