Gaussian 09 GINC-KIMIK2028 CBGUSER 000248482 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:6,7,11,12,9,10,3,4,2,5,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15367.inp" -scrdir="/scratch/" chk=000248482.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 000248482 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 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 8 28 3 6 7 13 4 14 15 5 16 17 8 9 18 19 20 21 22 23 10 11 24 12 25 12 26 27 1.3791 0.9873 1.5434 1.5339 1.5354 1.1186 1.5362 1.1066 1.1071 1.5009 1.1131 1.1084 1.4143 1.3973 1.0945 1.0959 1.0955 1.0947 1.0953 1.0951 1.3996 1.4019 1.0902 1.399 1.0845 1.3956 1.0874 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 2 2 2 4 4 14 3 3 3 5 5 16 4 4 8 2 2 2 18 18 19 2 2 2 21 21 22 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 28 6 7 13 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 5 10 10 11 24 24 12 25 25 12 26 26 11 27 27 111.7051 111.328 109.9801 108.5851 110.3353 108.3527 108.1725 112.1736 109.7354 109.9942 109.5833 109.5395 105.6035 111.2476 109.5761 110.3121 109.8976 110.0152 105.6409 120.9885 121.7027 117.3086 111.3905 111.3481 111.5957 107.651 107.4986 107.1332 111.5543 111.6127 111.1945 107.5377 107.4479 107.2669 115.8126 121.6647 122.5217 121.095 119.3677 119.5373 118.485 120.9883 120.5267 120.2875 119.633 120.0795 120.3021 119.5473 120.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 1 1 5 5 5 5 24 24 8 8 25 25 9 9 26 26 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 16 17 5 16 17 5 16 17 8 9 8 9 8 9 1 10 1 10 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 -179.5301 0.112 -71.2061 166.7383 50.9768 166.1842 44.1287 -71.6329 47.9964 -74.0591 170.1793 177.6422 57.4609 -62.2016 -59.9528 179.8659 60.2034 58.3012 -61.8801 178.4574 -60.3383 59.9921 179.7317 176.4682 -63.2014 56.5383 58.1039 178.4343 -61.826 -179.0368 59.2384 -56.6584 -56.8946 -178.6194 65.4838 58.5219 -63.2029 -179.0997 -104.0211 75.8291 17.5164 -162.6334 133.4291 -46.7207 -0.6036 179.7577 179.5398 -0.0989 -179.7398 0.2332 0.1157 -179.9113 -179.6328 0.4012 -0.0149 -179.981 -0.0204 179.9834 -179.9934 0.0105 0.1146 -179.9365 -179.9192 0.0298 -0.0987 179.9527 179.8975 -0.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 168 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= 5116 LenP2D= 17484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.79D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00293 0.00304 0.00320 0.00366 0.01489 0.01930 0.01995 0.02074 0.02098 0.02105 0.02106 0.02120 0.02154 0.02421 0.03478 0.03723 0.04312 0.04768 0.04890 0.04991 0.05161 0.05400 0.05422 0.05516 0.05566 0.08462 0.09138 0.12321 0.12912 0.15270 0.15848 0.15930 0.15979 0.16001 0.16008 0.16014 0.16025 0.16051 0.16197 0.16721 0.16894 0.17391 0.18603 0.22005 0.22571 0.23626 0.24407 0.25291 0.27959 0.29030 0.29330 0.29727 0.30272 0.31763 0.32456 0.32700 0.32803 0.33058 0.34093 0.34173 0.34247 0.34285 0.34295 0.34344 0.34781 0.34856 0.35065 0.35319 0.35574 0.39282 0.41757 0.43775 0.45779 0.46295 0.47883 0.48978 0.50504 RFO step: Lambda=-3.72534564D-07. 1 2 3 0.00257299 0.00000392 0.00000000 0.00000232 0.00000049 0.00000049 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.67109 1.86941 2.93293 2.92554 2.92459 2.10180 2.93913 2.09594 2.09399 2.86902 2.08842 2.09355 2.68717 2.67483 2.09061 2.08793 2.09239 2.09043 2.09263 2.09036 2.67202 2.67359 2.07311 2.67005 2.07599 2.66932 2.06939 2.07016 1.92769 1.95934 1.92223 1.88207 1.92659 1.88613 1.88510 1.99240 1.90184 1.90717 1.89448 1.89907 1.86467 1.96354 1.89969 1.90110 1.90890 1.91000 1.87868 2.10974 2.12740 2.04584 1.93507 1.95691 1.92751 1.87799 1.88300 1.88063 1.94308 1.92958 1.94195 1.88114 1.88530 1.88032 2.03461 2.12485 2.12371 2.12950 2.06486 2.08882 2.08985 2.09736 2.09597 2.08638 2.09774 2.09906 2.09108 2.08926 2.10285 -3.10171 0.03523 -1.10659 3.05574 1.02415 3.02226 0.90140 -1.13018 0.96911 -1.15174 3.09986 -3.10526 1.07851 -1.01904 -0.95337 -3.05278 1.13285 1.10460 -0.99481 -3.09236 -1.00092 1.08953 -3.10497 3.10896 -1.08378 1.00491 1.05035 3.14080 -1.05370 -3.07154 1.09311 -0.95063 -0.94663 -3.06516 1.17428 1.07646 -1.04207 -3.08582 -1.36631 1.75311 0.74696 -2.41681 2.80105 -0.36272 -0.02417 3.12207 3.13860 0.00166 -3.11917 0.02677 0.00101 -3.13623 -3.13970 0.00096 -0.00299 3.13766 -0.00233 -3.13954 3.13486 -0.00235 0.00162 3.14131 -3.13903 0.00066 0.00096 -3.13871 3.13817 -0.00150 -0.00021 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00007 -0.00002 0.00005 0.00001 -0.00007 0.00001 0.00001 0.00003 0.00006 -0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00008 -0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00015 0.00014 0.00000 0.00000 0.00006 -0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00006 0.00008 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00035 -0.00002 -0.00006 -0.00003 0.00008 -0.00002 -0.00021 -0.00002 -0.00008 -0.00014 0.00019 0.00013 0.00003 -0.00008 -0.00001 -0.00003 -0.00007 -0.00001 0.00000 0.00000 -0.00007 0.00013 -0.00008 0.00010 -0.00003 -0.00016 -0.00001 -0.00001 0.00032 0.00006 0.00003 -0.00015 0.00021 -0.00010 -0.00008 -0.00017 -0.00015 -0.00014 0.00014 0.00019 0.00016 0.00106 -0.00006 0.00012 -0.00010 -0.00047 -0.00063 -0.00033 0.00038 -0.00005 0.00013 -0.00010 0.00010 -0.00009 -0.00002 -0.00003 0.00004 0.00020 0.00001 -0.00014 -0.00011 -0.00002 -0.00023 0.00021 0.00002 0.00004 0.00013 -0.00017 0.00004 -0.00005 0.00002 0.00001 -0.00009 0.00008 -0.00005 0.00006 -0.00001 0.00032 0.00084 -0.00201 -0.00195 -0.00198 -0.00235 -0.00230 -0.00233 -0.00219 -0.00213 -0.00216 0.00036 0.00044 0.00047 0.00060 0.00069 0.00072 0.00057 0.00066 0.00069 0.00052 0.00051 0.00062 0.00027 0.00025 0.00037 0.00031 0.00030 0.00041 0.00017 -0.00036 0.00037 -0.00004 -0.00057 0.00015 0.00033 -0.00020 0.00053 0.00296 0.00309 0.00352 0.00364 0.00242 0.00255 0.00061 0.00010 0.00049 -0.00002 -0.00033 -0.00045 -0.00021 -0.00033 -0.00028 0.00006 0.00026 0.00060 0.00021 0.00025 0.00033 0.00037 -0.00027 0.00024 -0.00061 -0.00010 0.00004 -0.00047 0.00000 -0.00051 -0.00046 -0.00009 0.00006 0.00005 -0.00008 -0.00002 -0.00004 0.00005 0.00003 0.00013 0.00001 -0.00007 0.00032 -0.00013 0.00007 0.00008 0.00010 0.00005 0.00002 0.00006 -0.00002 0.00017 0.00003 0.00011 0.00006 -0.00011 0.00003 0.00004 0.00026 0.00008 0.00006 0.00004 -0.00050 0.00017 0.00017 0.00017 -0.00010 0.00005 -0.00001 0.00004 -0.00017 -0.00004 0.00018 -0.00005 0.00003 0.00004 -0.00017 -0.00018 0.00013 0.00007 -0.00003 0.00046 -0.00020 -0.00012 0.00004 -0.00016 0.00029 -0.00024 0.00003 0.00011 -0.00008 -0.00012 0.00010 0.00010 -0.00020 0.00004 0.00011 -0.00014 0.00013 -0.00002 -0.00011 -0.00003 -0.00004 0.00007 0.00000 -0.00006 0.00006 -0.00064 -0.00106 -0.00204 -0.00207 -0.00184 -0.00149 -0.00152 -0.00129 -0.00175 -0.00178 -0.00155 -0.00176 -0.00190 -0.00187 -0.00200 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-0.00018 0.00007 0.00024 -0.00032 0.00017 -0.00007 -0.00009 -0.00002 -0.00012 0.00015 -0.00005 0.00000 0.00005 -0.00032 -0.00022 -0.00405 -0.00402 -0.00382 -0.00384 -0.00381 -0.00361 -0.00394 -0.00391 -0.00371 -0.00141 -0.00146 -0.00140 -0.00140 -0.00146 -0.00139 -0.00141 -0.00146 -0.00140 -0.00089 -0.00074 -0.00092 -0.00094 -0.00078 -0.00096 -0.00092 -0.00077 -0.00095 -0.00057 -0.00123 -0.00038 -0.00081 -0.00147 -0.00062 -0.00062 -0.00129 -0.00043 0.00268 0.00401 0.00346 0.00478 0.00220 0.00353 0.00081 0.00071 -0.00046 -0.00056 -0.00097 -0.00126 0.00030 0.00001 0.00044 0.00063 0.00055 0.00073 -0.00004 -0.00013 0.00026 0.00017 -0.00026 0.00015 -0.00044 -0.00004 0.00001 -0.00040 0.00010 -0.00031 2.67027 1.86931 2.93293 2.92555 2.92459 2.10176 2.93889 2.09596 2.09393 2.86901 2.08863 2.09361 2.68753 2.67462 2.09066 2.08798 2.09242 2.09047 2.09265 2.09042 2.67193 2.67389 2.07305 2.67026 2.07602 2.66905 2.06942 2.07019 1.92827 1.95948 1.92232 1.88196 1.92630 1.88620 1.88519 1.99239 1.90158 1.90708 1.89461 1.89930 1.86467 1.96456 1.89981 1.90118 1.90884 1.90958 1.87787 2.10924 2.12792 2.04585 1.93516 1.95728 1.92740 1.87778 1.88302 1.88045 1.94341 1.92953 1.94199 1.88112 1.88512 1.88019 2.03448 2.12517 2.12353 2.12957 2.06510 2.08851 2.09002 2.09728 2.09588 2.08636 2.09762 2.09920 2.09103 2.08926 2.10290 -3.10203 0.03501 -1.11064 3.05172 1.02033 3.01842 0.89759 -1.13380 0.96517 -1.15565 3.09615 -3.10667 1.07705 -1.02044 -0.95477 -3.05424 1.13146 1.10320 -0.99627 -3.09376 -1.00182 1.08879 -3.10588 3.10802 -1.08456 1.00395 1.04943 3.14003 -1.05464 -3.07211 1.09188 -0.95101 -0.94743 -3.06663 1.17366 1.07584 -1.04336 -3.08625 -1.36362 1.75711 0.75042 -2.41203 2.80326 -0.35919 -0.02336 3.12278 3.13814 0.00110 -3.12014 0.02551 0.00132 -3.13622 -3.13925 0.00158 -0.00244 3.13839 -0.00236 -3.13966 3.13512 -0.00218 0.00136 3.14146 -3.13947 0.00062 0.00097 -3.13911 3.13827 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000034 0.009387 0.002572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.519341e-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 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 8 28 3 6 7 13 4 14 15 5 16 17 8 9 18 19 20 21 22 23 10 11 24 12 25 12 26 27 1.4135 0.9893 1.552 1.5481 1.5476 1.1122 1.5553 1.1091 1.1081 1.5182 1.1051 1.1079 1.422 1.4155 1.1063 1.1049 1.1072 1.1062 1.1074 1.1062 1.414 1.4148 1.097 1.4129 1.0986 1.4125 1.0951 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 7 2 2 2 4 4 14 3 3 3 5 5 16 4 4 8 2 2 2 18 18 19 2 2 2 21 21 22 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 28 6 7 13 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 5 10 10 11 24 24 12 25 25 12 26 26 11 27 27 110.4484 112.2619 110.1357 107.8346 110.3853 108.0671 108.008 114.1559 108.9672 109.2726 108.5457 108.8085 106.8379 112.5024 108.8442 108.9252 109.3721 109.4351 107.6402 120.8793 121.8911 117.2181 110.8713 112.1225 110.4381 107.6009 107.8881 107.7523 111.3302 110.5569 111.2658 107.7813 108.0197 107.7346 116.5747 121.7451 121.6797 122.0114 118.3075 119.6807 119.7398 120.1698 120.0904 119.5408 120.1918 120.267 119.81 119.7057 120.4842 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 28 28 6 6 6 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 1 1 5 5 5 5 24 24 8 8 25 25 9 9 26 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 16 17 5 16 17 5 16 17 8 9 8 9 8 9 1 10 1 10 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -177.7151 2.0185 -63.4031 175.0808 58.6797 173.1627 51.6465 -64.7546 55.5261 -65.9901 177.6088 -177.9184 61.7941 -58.3869 -54.624 -174.9115 64.9075 63.2891 -56.9984 -177.1794 -57.3485 62.4254 -177.9016 178.1301 -62.0959 57.5771 60.1807 179.9546 -60.3723 -175.9863 62.6308 -54.4674 -54.2378 -175.6207 67.2812 61.6767 -59.7062 -176.8043 -78.2835 100.4456 42.7978 -138.4731 160.4885 -20.7825 -1.3847 178.8815 179.8287 0.0949 -178.7153 1.5337 0.0581 -179.6929 -179.8913 0.0548 -0.1712 179.7748 -0.1333 -179.8821 179.6144 -0.1345 0.093 179.9838 -179.8531 0.0377 0.0553 -179.8346 179.8039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:6,7,11,12,9,10,3,4,2,5,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723559 0.000000 3.667722 1.543362 0.000000 2.787992 2.555688 1.536207 0.000000 2.366622 3.884226 2.506763 1.500916 0.000000 4.556927 1.533855 2.540998 3.153327 4.501026 0.000000 5.964792 1.535388 2.521661 3.886317 5.014939 2.519317 0.000000 1.379131 4.821168 3.481661 2.537498 1.414309 5.083815 5.972217 0.000000 3.635882 4.628650 3.228766 2.531722 1.397341 5.551219 5.531883 2.401290 0.000000 2.426430 6.117238 4.688206 3.837479 2.467324 6.446570 7.160410 1.399633 2.808527 0.000000 4.148942 5.958553 4.492011 3.821869 2.437518 6.819032 6.788223 2.770819 1.401945 2.423874 0.000000 3.683135 6.590939 5.090256 4.328289 2.827471 7.198721 7.505698 2.404998 2.426229 1.399026 1.395578 0.000000 5.190937 1.118584 2.175692 2.697769 4.111058 2.164347 2.163314 5.200136 4.725214 6.501318 6.118150 6.879615 0.000000 4.393140 2.181724 1.106590 2.173486 2.730990 3.485489 2.640299 3.885642 2.946636 4.890480 4.165385 4.991299 2.602195 0.000000 3.357054 2.185447 1.107123 2.173321 2.743318 2.720537 2.864276 3.323421 3.585206 4.449136 4.640009 4.996824 3.093799 1.763330 0.000000 2.323037 2.795997 2.178256 1.113103 2.151498 2.808919 4.262901 2.635616 3.423060 4.027688 4.577145 4.814772 2.992144 3.093827 2.529377 0.000000 3.672660 2.785198 2.184160 1.108376 2.149425 3.544518 4.114708 3.330877 2.763418 4.528225 4.114202 4.828816 2.459709 2.553567 3.096397 1.769956 0.000000 5.572312 2.185196 3.500691 4.110414 5.522206 1.094454 2.779580 6.142446 6.527124 7.517017 7.832899 8.261019 2.500188 4.334423 3.754104 3.747156 4.313828 0.000000 3.922858 2.185723 2.784006 2.823384 4.153151 1.095851 3.483707 4.595769 5.337517 5.986465 6.572461 6.843637 2.523612 3.839065 3.010067 2.146994 3.191929 1.768065 0.000000 4.475854 2.188511 2.824953 3.612250 4.741479 1.095451 2.785086 5.109417 5.839934 6.398499 6.995412 7.232927 3.093100 3.759320 2.554625 3.238472 4.251456 1.766021 1.763007 0.000000 6.429533 2.188758 2.784702 4.126539 5.099374 3.483102 1.094667 6.205212 5.336409 7.292947 6.556310 7.433057 2.500062 2.451529 3.275946 4.740838 4.214605 3.774689 4.340761 3.809122 0.000000 5.932080 2.190003 2.783087 4.268799 5.219577 2.809819 1.095350 5.997559 5.784271 7.111302 6.924832 7.512631 3.092553 2.924929 2.688628 4.587818 4.735477 3.177603 3.813963 2.630476 1.766553 0.000000 6.787220 2.184615 3.486185 4.715417 5.963718 2.750405 1.095135 6.909664 6.523795 8.149300 7.817059 8.540505 2.519242 3.681897 3.847476 4.955007 4.821567 2.559470 3.768801 3.097050 1.765365 1.763866 0.000000 4.515527 4.426659 3.206128 2.740313 2.152981 5.573432 5.192613 3.395698 1.090216 3.898665 2.158938 3.409524 4.355128 2.661516 3.807986 3.784358 2.639641 6.453888 5.481841 5.989240 4.821363 5.585700 6.141278 0.000000 2.693063 6.912060 5.534808 4.704538 3.448664 7.062052 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0.00935 -0.00833 -0.00280 -0.01183 0.01990 0.02069 -0.00065 -0.04739 0.06219 -0.02681 -0.00829 0.08240 -0.05125 0.04520 -0.00047 -0.02930 -0.00780 0.00309 0.01087 -0.00409 0.04321 0.03591 -0.05145 0.03359 -0.04667 -0.05441 -0.05124 0.00318 -0.01173 0.02696 -0.01534 -0.00119 0.00264 0.01892 0.00299 1.33003 0.17157 -0.33804 0.00334 0.26174 -0.11005 -0.19358 0.03053 0.04805 -0.02193 -0.27784 -0.11577 -0.11801 -0.12437 -0.10530 0.75803 -0.07747 0.10159 -0.06848 -0.13886 0.08358 0.40862 0.52426 0.21354 0.42701 -0.06277 0.07347 -0.51461 -0.17020 0.04816 -0.14546 -0.00286 -0.02724 -0.00386 0.09565 -0.09312 -0.08259 -0.09030 0.19879 -0.07604 -0.00919 -0.10102 -0.01691 -0.14059 0.07682 0.01782 -0.37938 -0.31295 -0.11311 0.03200 0.03206 -0.05564 0.22049 -0.06138 0.22206 0.05478 -0.02177 0.14749 -0.14307 0.30874 -0.03894 0.73736 -0.14449 0.49936 0.36421 -1.09934 -1.23304 0.56512 -0.22087 0.60936 -0.37875 -0.36924 -0.32801 0.05455 0.03900 -0.10310 0.02848 0.50066 0.04476 -0.07779 -0.56433 -0.09405 -0.36085 0.14821 0.28842 -0.11764 -0.01067 0.15402 0.06804 0.03738 0.06557 -0.33781 0.37434 -0.00434 0.00443 -0.02917 0.03531 -0.04148 -0.00818 -0.00969 0.06392 -0.03215 0.02177 -0.02030 -0.00322 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 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 1.13225 0.85949 0.94500 0.88897 1.19010 0.98219 1.30278 0.41966 0.19884 0.51661 1.17434 0.81419 0.72558 0.53653 0.85952 0.86576 0.88443 0.02728 0.02694 0.08022 1.17432 0.81417 0.72737 0.62073 0.86004 0.91751 0.87649 0.05134 0.22562 0.13442 1.17421 0.81415 0.71930 0.68746 0.86085 0.94510 0.88670 0.07509 0.24378 0.15057 1.17433 0.81390 0.75397 0.37770 0.90350 0.91027 0.79671 -0.11867 -0.17616 0.17892 1.17423 0.81431 0.72718 0.68226 0.91899 0.87785 0.92296 0.22134 0.14256 0.23947 1.17424 0.81428 0.72676 0.68677 0.90589 0.91335 0.89785 0.20542 0.22454 0.18690 1.17441 0.81382 0.77312 0.34144 0.91471 0.80765 0.82847 0.02197 0.01927 0.18967 1.17436 0.81401 0.75314 0.52586 0.91487 0.93377 0.77947 0.10174 0.15001 0.23082 1.17428 0.81410 0.74462 0.52036 0.89728 0.93543 0.82389 0.09098 0.15907 0.26277 1.17435 0.81416 0.75073 0.51118 0.90669 0.93358 0.79309 0.03657 0.11526 0.22966 1.17439 0.81413 0.75536 0.51098 0.92575 0.91455 0.77996 0.14459 -0.03772 0.23116 0.51418 0.29828 0.51668 0.27484 0.51341 0.27085 0.50880 0.24305 0.51235 0.28421 0.51599 0.27172 0.51666 0.25846 0.51444 0.27602 0.51645 0.26679 0.51490 0.27238 0.51592 0.26982 0.51959 0.24023 0.51913 0.25807 0.52006 0.25367 0.51933 0.25381 0.48488 0.15968 -0.8565 0.8384 -0.3238 1.2415 -68.9675 -64.8686 -76.8993 -5.1160 2.6608 -1.5210 1.2776 5.3766 -6.6542 -5.1160 2.6608 -1.5210 -60.2582 18.2518 0.8565 -37.2119 10.3229 -7.9647 -4.7585 1.3921 -2.4353 -2.0263 -2967.4910 -542.5876 -233.3464 7.6912 61.2447 -34.6964 -48.4233 -10.9768 -50.6666 -578.9834 -572.2037 -154.4942 -17.8139 2.6237 6.3459 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:6,7,11,12,9,10,3,4,2,5,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507651 0.000000 3.301557 1.552042 0.000000 2.833963 2.608355 1.555322 0.000000 2.412123 3.951826 2.555674 1.518219 0.000000 4.507838 1.548130 2.574115 3.153841 4.565360 0.000000 5.477869 1.547627 2.541205 3.952891 5.088825 2.541851 0.000000 1.413479 4.741881 3.305476 2.557941 1.421989 5.110495 5.756346 0.000000 3.696514 4.848582 3.510277 2.564983 1.415457 5.688778 5.895103 2.422140 0.000000 2.469888 6.072221 4.575482 3.866092 2.476538 6.514768 6.986039 1.413972 2.812512 0.000000 4.229486 6.157462 4.727752 3.872865 2.475538 6.982942 7.101928 2.816562 1.414804 2.444587 0.000000 3.751089 6.678216 5.162993 4.379735 2.861710 7.334175 7.580723 2.444953 2.442871 1.412930 1.412544 0.000000 5.202531 1.112227 2.168701 2.798319 4.189894 2.168355 2.167137 5.226464 4.847613 6.527486 6.226454 6.952646 0.000000 3.932491 2.181282 1.109122 2.178649 2.746814 3.520313 2.701770 3.615138 3.303934 4.674329 4.436069 5.015325 2.528688 0.000000 2.725255 2.184486 1.108090 2.181326 2.808870 2.803602 2.813209 3.057474 3.950519 4.288175 4.970920 5.107409 3.086843 1.780453 0.000000 2.571060 2.868243 2.179619 1.105145 2.153933 2.824283 4.308793 2.746875 3.367177 4.121677 4.564754 4.863225 3.170131 3.085977 2.497627 0.000000 3.883842 2.807135 2.182678 1.107860 2.156770 3.462459 4.199578 3.439678 2.670093 4.618736 4.075053 4.870356 2.539331 2.548313 3.091121 1.786266 0.000000 5.594371 2.200222 3.535735 4.166315 5.621097 1.106302 2.755698 6.214625 6.679586 7.619520 8.007830 8.416483 2.536795 4.359194 3.808660 3.847278 4.305490 0.000000 4.283043 2.214903 2.869622 2.859144 4.278124 1.104886 3.518057 4.849580 5.403218 6.259669 6.703378 7.065272 2.513749 3.891306 3.201656 2.252065 3.067105 1.784351 0.000000 4.108968 2.195415 2.818073 3.511962 4.720160 1.107244 2.832736 4.961097 5.980192 6.324440 7.160024 7.304704 3.095666 3.803993 2.592756 3.076181 4.101546 1.789525 1.786836 0.000000 5.875967 2.205516 2.781476 4.210334 5.158939 3.514713 1.106208 5.922747 5.735390 7.032839 6.874046 7.453160 2.521581 2.476657 3.169599 4.806285 4.358855 3.778732 4.384109 3.849475 0.000000 5.222673 2.196584 2.811452 4.298096 5.281837 2.811027 1.107372 5.684559 6.220416 6.865603 7.319342 7.601628 3.096316 3.056041 2.629974 4.548185 4.788157 3.112719 3.847856 2.650813 1.788337 0.000000 6.411389 2.204674 3.514843 4.793551 6.048754 2.784782 1.106171 6.757910 6.844708 8.027924 8.101931 8.628288 2.521853 3.728549 3.830248 5.036291 4.902805 2.538157 3.789100 3.187585 1.790076 1.787776 0.000000 4.571612 4.753613 3.641952 2.756935 2.163266 5.720035 5.795543 3.415016 1.097042 3.909542 2.177675 3.436188 4.510238 3.310926 4.338940 3.661959 2.422956 6.607777 5.438253 6.196947 5.546082 6.302560 6.656053 0.000000 2.721477 6.806706 5.343919 4.740695 3.467649 7.113193 7.650840 2.183454 3.911057 1.098566 3.441335 2.181663 7.369722 5.512997 4.871558 4.841489 5.580318 8.216570 6.877548 6.772714 7.758121 7.394254 8.691959 5.008081 0.000000 5.324382 6.937002 5.570340 4.745668 3.461831 7.859325 7.834167 3.911606 2.181549 3.439321 1.095077 2.180318 6.885777 5.146561 5.910525 5.498830 4.762315 8.844573 7.580437 8.114725 7.496577 8.127987 8.808949 2.508741 4.349548 0.000000 4.640107 7.747888 6.220611 5.475171 3.957176 8.409601 8.596106 3.436553 3.440505 2.174973 2.182974 1.095484 8.029526 6.020163 6.113395 5.937187 5.947045 9.496232 8.144787 8.340343 8.424919 8.576316 9.658256 4.347552 2.506575 2.520236 0.000000 0.989250 5.404676 4.219593 3.819787 3.251067 5.318813 6.273592 1.988355 4.407131 2.518427 4.687019 3.921770 6.154423 4.800238 3.517857 3.514295 4.859314 6.377806 5.112702 4.784747 6.678452 5.895858 7.205906 5.367466 2.344250 5.768161 4.638062 0.000000 1.9283009 0.4410713 0.3969806 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= 150 150 150 150 150 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 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= 5113 LenP2D= 17431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.40D-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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.008378672090 -503.102294778320 -0.093916106229 -503.298167270043 -0.195872491723 -503.301104949100 -0.002937679057 -503.306968815520 -0.005863866420 -503.307436861308 -0.000468045788 -503.307448025700 -0.000011164392 -503.307450410648 -0.000002384948 -503.307370633820 0.000079776828 -503.307370688782 -0.000000054962 -503.307370770120 -0.000000081338 -503.307370831127 -0.000000061008 -503.307370835425 -0.000000004298 -503.307370835530 -0.000000000105 -503.307370835544 -0.000000000015 -503.307370835550 -0.000000000005 -503.307370836 16 5.010979241078e+02 -2.532736659463e+03 8.473480658908e+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= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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. -3.36990557e-01 3.29837839e-01 -1.27399819e-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 0.010978474 0.022816785 0.003274467 0.001251925 -0.003902489 -0.001927227 0.003872658 -0.002411010 0.000818253 0.001839999 0.008640391 0.008702756 -0.001544497 0.004698699 0.004496692 -0.000837060 0.001331312 0.004387628 0.002565618 -0.001458198 0.002215864 0.000792150 -0.006962911 0.000040983 -0.000304801 -0.006159585 -0.000563823 -0.000385440 -0.002712310 -0.000527551 -0.002081372 -0.011866736 -0.001146999 -0.011641870 0.001390574 -0.003879574 -0.001464490 0.001967846 -0.003679418 -0.000324845 -0.002141748 0.000857168 0.000670950 0.001744797 -0.000189944 -0.002104668 -0.005120712 -0.003473170 0.000965490 -0.002897147 -0.002099955 0.007187440 -0.000083698 0.002694830 -0.002530284 0.003190678 0.004543715 -0.000897530 0.002483130 -0.007348263 -0.002361273 -0.007270990 -0.000983953 -0.001803844 0.004460871 -0.006125375 0.007432807 0.000358122 0.002031880 0.002719998 -0.003426990 0.001442030 -0.004338579 0.007878803 -0.001302376 -0.002913454 -0.004708485 -0.000810562 -0.004363404 -0.000425371 -0.001320494 -0.000380097 0.000586373 -0.000127579 0.022816785 0.004756149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.312284956398 -503.312524330799 -0.000239374401 -503.312523154974 0.000001175825 -503.312525028221 -0.000001873248 -503.312545477232 -0.000020449011 -503.312545701691 -0.000000224459 -503.312545641773 0.000000059918 -503.312545780254 -0.000000138481 -503.312545783692 -0.000000003438 -503.312545783760 -0.000000000068 -503.312545783786 -0.000000000025 -503.312545783797 -0.000000000011 -503.312545784 12 5.005946164860e+02 -2.521410155675e+03 8.419955655898e+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= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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 -18.790588 -9.962058 -9.907726 -9.906383 -9.905122 -9.900389 -9.897648 -9.892328 -9.887001 -9.878571 -9.872654 -9.871118 -0.966603 -0.772712 -0.724843 -0.693552 -0.666961 -0.635505 -0.602519 -0.564938 -0.561360 -0.518353 -0.488106 -0.483712 -0.432778 -0.421357 -0.401343 -0.387616 -0.380300 -0.370748 -0.354651 -0.353689 -0.342709 -0.329101 -0.325362 -0.312064 -0.305258 -0.295027 -0.291212 -0.285236 -0.272193 -0.265814 -0.262762 -0.216784 -0.191404 -0.033365 -0.022356 0.032848 0.086630 0.097328 0.103357 0.111843 0.118508 0.127173 0.134115 0.137780 0.144518 0.151505 0.154849 0.168433 0.172947 0.177182 0.177646 0.188591 0.197694 0.200855 0.210388 0.217216 0.232075 0.249128 0.253293 0.262346 0.271225 0.277747 0.282147 0.284969 0.290208 0.312360 0.325118 0.337022 0.341616 0.353531 0.355662 0.361532 0.364892 0.369002 0.380406 0.393379 0.398040 0.402873 0.411642 0.418530 0.442509 0.444711 0.452789 0.469846 0.478608 0.491412 0.515141 0.518368 0.544704 0.549977 0.568383 0.611598 0.621504 0.645425 0.678714 0.701599 0.726422 0.737210 0.752179 0.768351 0.842900 0.877002 0.917559 0.929452 0.937770 0.957062 0.974867 0.981837 1.025276 1.036412 1.047019 1.060200 1.085442 1.100305 1.133351 1.136458 1.148498 1.160583 1.175516 1.193087 1.246588 1.272310 1.290113 1.297351 1.346218 1.453821 1.500234 1.730435 22.322317 22.515098 22.542907 22.580342 22.636820 22.645162 22.667233 22.673080 22.690082 22.706148 22.783173 41.524996 29.116995 15.955894 15.954733 15.954596 15.956325 15.955063 15.956051 15.960212 15.956707 15.957902 15.957126 15.957271 2.576019 1.538679 1.345186 1.493119 1.717645 1.521751 1.338304 1.452927 1.577278 1.500766 1.289930 1.444307 1.252164 1.282337 1.004337 1.220918 1.122273 1.120942 1.125589 1.245527 1.323389 1.586103 1.056433 1.430880 1.190979 1.636622 1.270914 1.371766 1.296548 1.240262 1.259611 1.208394 1.616536 1.411845 1.590929 1.473568 1.303795 1.289938 1.508851 1.258385 1.040042 1.031878 1.058800 1.167881 1.198554 1.184426 0.936663 1.132025 1.649339 1.584822 1.234407 1.213592 1.160453 1.085109 0.970299 1.155205 1.416446 1.052625 1.240877 1.342546 1.348982 1.430269 1.497757 1.412530 1.423442 1.330658 1.562035 1.394126 1.392962 1.771101 1.362423 1.573468 1.785019 1.864698 1.537043 1.899410 1.631928 2.117325 1.833268 1.824493 2.163898 1.802018 2.059021 1.940189 2.390114 2.036098 1.901212 2.026770 2.206098 2.292388 1.912740 1.865381 3.153821 2.161264 2.196726 2.202253 2.510534 2.383269 2.480979 2.481543 2.957943 3.058283 2.965612 3.045645 2.990345 2.893584 3.084410 2.971588 2.892074 2.914233 2.758324 2.661771 2.643198 2.710781 2.846602 2.671028 2.751182 2.679497 2.581396 2.607432 2.625320 2.728204 2.760066 2.667871 2.827411 2.867566 2.896029 5.087724 57.407923 57.414879 57.408369 57.406338 57.404341 57.397769 57.394836 57.398199 57.377144 57.383617 57.382656 105.845296 5.005946164860D+02 PT2122.300S 2018-01-27T12:17:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.435896 0.005227 -0.402016 -0.557224 0.385532 -0.721161 -0.735995 0.115455 -0.378047 -0.422790 -0.265273 -0.213159 0.187543 0.208474 0.215739 0.248143 0.203439 0.212297 0.224880 0.209541 0.216754 0.212721 0.214264 0.240185 0.222796 0.226272 0.226858 0.355439 0.00000 -9.90039 -9.89765 -9.89233 -9.88700 -9.87857 -9.87265 -9.87112 -0.96660 -0.77271 -0.72484 -0.69355 -0.66696 -0.63551 -0.60252 -0.56494 -0.56136 -0.51835 -0.48811 -0.48371 -0.43278 -0.42136 -0.40134 -0.38762 -0.38030 -0.37075 -0.35465 -0.35369 -0.34271 -0.32910 -0.32536 -0.31206 -0.30526 -0.29503 -0.29121 -0.28524 -0.27219 -0.26581 -0.26276 -0.21678 -0.19140 -0.03337 -0.02236 0.03285 0.08663 0.09733 0.10336 0.11184 0.11851 0.12717 0.13411 0.13778 0.14452 0.15150 0.15485 0.16843 0.17295 0.17718 0.17765 0.18859 0.19769 0.20086 0.21039 0.21722 0.23207 0.24913 0.25329 0.26235 0.27122 0.27775 0.28215 0.28497 0.29021 0.31236 0.32512 0.33702 0.34162 0.35353 0.35566 0.36153 0.36489 0.36900 0.38041 0.39338 0.39804 0.40287 0.41164 0.41853 0.44251 0.44471 0.45279 0.46985 0.47861 0.49141 0.51514 0.51837 0.54470 0.54998 0.56838 0.61160 0.62150 0.64543 0.67871 0.70160 0.72642 0.73721 0.75218 0.76835 0.84290 0.87700 0.91756 0.92945 0.93777 0.95706 0.97487 0.98184 1.02528 1.03641 1.04702 1.06020 1.08544 1.10030 1.13335 1.13646 1.14850 1.16058 1.17552 1.19309 1.24659 1.27231 1.29011 1.29735 1.34622 1.45382 1.50023 1.73043 22.32232 22.51510 22.54291 22.58034 22.63682 22.64516 22.66723 22.67308 22.69008 22.70615 22.78317 41.52500 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 -18.79059 -9.96206 -9.90773 -9.90638 -9.90512 -9.90039 -9.89765 -9.89233 -9.88700 -9.87857 -9.87265 -9.87112 -0.96660 -0.77271 -0.72484 -0.69355 -0.66696 -0.63551 -0.60252 -0.56494 -0.56136 -0.51835 -0.48811 -0.48371 -0.43278 -0.42136 -0.40134 -0.38762 -0.38030 -0.37075 -0.35465 -0.35369 -0.34271 -0.32910 -0.32536 -0.31206 -0.30526 -0.29503 -0.29121 -0.28524 -0.27219 -0.26581 -0.26276 -0.21678 -0.19140 -0.03337 -0.02236 0.03285 0.08663 0.09733 0.10336 0.11184 0.11851 0.12717 0.13411 0.13778 0.14452 0.15150 0.15485 0.16843 0.17295 0.17718 0.17765 0.18859 0.19769 0.20086 0.21039 0.21722 0.23207 0.24913 0.25329 0.26235 0.27122 0.27775 0.28215 0.28497 0.29021 0.31236 0.32512 0.33702 0.34162 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0.15809 0.03581 -0.03122 -0.19986 0.02588 -0.06939 -0.02638 -0.00966 -0.17331 -0.27394 0.05480 0.36694 -0.11897 -0.25073 -0.04308 0.15977 0.06400 0.02497 -0.07907 0.28778 0.15788 0.02550 0.05293 0.24090 0.30273 -0.00556 0.68817 0.14075 0.49250 0.41044 -0.83124 -1.35025 0.29142 0.86616 0.00809 0.54027 -0.08237 0.28273 0.01677 -0.01065 -0.11575 0.00830 -0.25978 -0.13947 -0.39123 -0.43475 0.29524 -0.44631 0.06120 0.22080 -0.14129 0.06721 0.20102 0.05250 0.23456 0.16216 -0.28643 0.35037 -0.00854 0.00861 -0.02523 0.02654 -0.04506 0.01260 -0.01878 -0.07099 -0.01306 -0.00429 -0.02056 -0.00604 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 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 1.13231 0.85944 0.94708 0.90256 1.17360 0.99962 1.28016 0.42018 0.23387 0.49454 1.17436 0.81419 0.72537 0.54249 0.85428 0.87496 0.86958 0.03388 0.07126 0.04491 1.17434 0.81418 0.72591 0.62978 0.85168 0.92376 0.86942 0.04816 0.21983 0.12963 1.17425 0.81414 0.72053 0.69600 0.85236 0.94048 0.88536 0.07219 0.23082 0.15426 1.17437 0.81393 0.75378 0.39153 0.90026 0.89090 0.79823 -0.11011 -0.14722 0.13724 1.17427 0.81434 0.72541 0.69408 0.91089 0.87865 0.91054 0.21757 0.15946 0.22972 1.17428 0.81430 0.72542 0.69537 0.89962 0.91380 0.88331 0.20598 0.23602 0.16876 1.17446 0.81384 0.77047 0.37172 0.88977 0.79779 0.83948 0.01617 0.03039 0.17183 1.17441 0.81404 0.75301 0.54594 0.90651 0.90829 0.79232 0.09158 0.16506 0.24854 1.17433 0.81412 0.74402 0.53658 0.89083 0.91700 0.82655 0.07550 0.16425 0.25785 1.17439 0.81418 0.75138 0.51991 0.90241 0.91348 0.79720 0.05581 0.12090 0.20433 1.17442 0.81416 0.75517 0.52450 0.92039 0.89278 0.78912 0.14310 -0.00932 0.21091 0.51659 0.29628 0.51431 0.28561 0.51200 0.26494 0.51174 0.25457 0.51373 0.29236 0.51128 0.28173 0.51337 0.26440 0.50967 0.28199 0.51171 0.27556 0.51007 0.28252 0.51146 0.27797 0.51648 0.24847 0.51351 0.27383 0.51603 0.25967 0.51602 0.25879 0.48519 0.16185 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 -0.443364 -0.005271 -0.386703 -0.540389 0.397087 -0.714937 -0.716859 0.124083 -0.399700 -0.401018 -0.253985 -0.215233 0.187126 0.200077 0.223063 0.233694 0.193908 0.206987 0.222230 0.208333 0.212731 0.207414 0.210567 0.235049 0.212663 0.224297 0.225189 0.352959 0.00000 -3.56626962e-01 2.66241253e-01 -2.14962467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9065 0.6767 -0.5464 1.2562 -69.4341 -66.0157 -75.8965 -3.7483 3.6853 -4.7084 1.0146 4.4331 -5.4477 -3.7483 3.6853 -4.7084 -60.7683 18.6781 3.3473 -32.5118 3.3756 -9.0439 -7.7734 4.9443 -5.3655 6.2532 -3021.6259 -498.2156 -304.3293 -32.1023 67.7944 -71.6368 -25.5844 3.0603 10.2793 -586.8013 -598.8507 -140.0165 -17.4489 6.9427 -21.1173 0 -503.3125458 5.606E-9 5.744E-5 0.7543578,3.2958818,-4.0502396,-2.7867979,2.7399567,-3.5005672 C01 [X(C11H16O1)] -0.356627 0.2662413 -0.2149625 @ -0.000121020 -0.000176677 0.000033717 -0.000036093 -0.000001149 -0.000010272 0.000004056 0.000028257 0.000065291 0.000001925 0.000054246 -0.000170624 -0.000009443 -0.000208152 0.000042986 0.000015457 -0.000030818 -0.000019377 -0.000036425 -0.000002804 0.000013768 0.000087355 0.000271175 -0.000040172 0.000075803 0.000081257 0.000033205 0.000069866 -0.000021441 0.000037088 -0.000105619 0.000047402 -0.000050763 -0.000015525 -0.000084235 0.000052307 -0.000019817 0.000012199 -0.000003841 0.000028621 -0.000009966 -0.000009526 0.000020234 0.000006205 -0.000003960 -0.000002005 0.000005899 0.000052215 -0.000028467 0.000017653 0.000028400 0.000010966 0.000000932 0.000017122 0.000025474 0.000034935 0.000007871 -0.000012481 0.000007633 -0.000008377 0.000024966 -0.000011150 -0.000014460 -0.000000633 0.000005798 0.000005970 0.000012859 -0.000008253 -0.000000794 -0.000028472 0.000006428 -0.000017983 0.000002292 0.000001834 -0.000021915 0.000002197 -0.000006278 0.000004647 -0.000002279 -0.000002232 -0.000013361 0.000036207 -0.000018696 -0.000009159 148.1171 AuxInfo=1/0/N:6,7,11,12,9,10,3,4,2,5,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000248482 EM64L-G09RevD.01 27-Jan-2018 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:6,7,11,12,9,10,3,4,2,5,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16190.inp" -scrdir="/scratch/" chk=000248482-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 000248482 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| 0.000326 0.000079 0.100022 0.032603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.654350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.5074691859 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:6,7,11,12,9,10,3,4,2,5,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507651 0.000000 3.301556 1.552042 0.000000 2.833963 2.608354 1.555321 0.000000 2.412123 3.951827 2.555674 1.518219 0.000000 4.507838 1.548129 2.574115 3.153841 4.565360 0.000000 5.477869 1.547627 2.541206 3.952890 5.088825 2.541851 0.000000 1.413478 4.741881 3.305475 2.557940 1.421989 5.110495 5.756346 0.000000 3.696514 4.848582 3.510277 2.564982 1.415456 5.688779 5.895104 2.422140 0.000000 2.469888 6.072221 4.575482 3.866092 2.476537 6.514768 6.986040 1.413972 2.812511 0.000000 4.229485 6.157462 4.727752 3.872865 2.475538 6.982941 7.101928 2.816561 1.414804 2.444586 0.000000 3.751088 6.678216 5.162992 4.379734 2.861709 7.334175 7.580723 2.444953 2.442870 1.412930 1.412544 0.000000 5.202531 1.112227 2.168701 2.798319 4.189894 2.168355 2.167137 5.226464 4.847614 6.527486 6.226454 6.952646 0.000000 3.932491 2.181282 1.109122 2.178648 2.746814 3.520313 2.701771 3.615137 3.303933 4.674329 4.436068 5.015324 2.528688 0.000000 2.725254 2.184487 1.108090 2.181325 2.808870 2.803602 2.813209 3.057474 3.950519 4.288174 4.970919 5.107408 3.086843 1.780453 0.000000 2.571061 2.868243 2.179619 1.105145 2.153933 2.824283 4.308793 2.746875 3.367177 4.121677 4.564754 4.863225 3.170131 3.085976 2.497627 0.000000 3.883842 2.807135 2.182677 1.107860 2.156770 3.462459 4.199578 3.439677 2.670092 4.618736 4.075052 4.870355 2.539331 2.548312 3.091121 1.786265 0.000000 5.594370 2.200222 3.535735 4.166315 5.621097 1.106301 2.755698 6.214624 6.679585 7.619520 8.007830 8.416483 2.536795 4.359194 3.808659 3.847277 4.305490 0.000000 4.283044 2.214902 2.869621 2.859144 4.278125 1.104886 3.518056 4.849580 5.403218 6.259669 6.703378 7.065272 2.513749 3.891306 3.201656 2.252065 3.067105 1.784351 0.000000 4.108968 2.195415 2.818073 3.511961 4.720160 1.107244 2.832736 4.961096 5.980192 6.324439 7.160023 7.304703 3.095666 3.803993 2.592756 3.076181 4.101545 1.789524 1.786836 0.000000 5.875966 2.205516 2.781476 4.210333 5.158940 3.514713 1.106209 5.922746 5.735390 7.032838 6.874045 7.453159 2.521581 2.476657 3.169599 4.806285 4.358854 3.778732 4.384109 3.849476 0.000000 5.222674 2.196585 2.811453 4.298096 5.281838 2.811028 1.107372 5.684559 6.220416 6.865604 7.319342 7.601628 3.096317 3.056042 2.629975 4.548186 4.788157 3.112719 3.847857 2.650814 1.788337 0.000000 6.411389 2.204674 3.514844 4.793550 6.048755 2.784782 1.106171 6.757909 6.844707 8.027924 8.101931 8.628288 2.521853 3.728549 3.830248 5.036291 4.902805 2.538158 3.789099 3.187585 1.790077 1.787776 0.000000 4.571612 4.753613 3.641952 2.756935 2.163266 5.720036 5.795543 3.415016 1.097042 3.909542 2.177674 3.436188 4.510238 3.310926 4.338940 3.661959 2.422956 6.607778 5.438253 6.196947 5.546082 6.302561 6.656054 0.000000 2.721477 6.806706 5.343919 4.740695 3.467649 7.113194 7.650840 2.183454 3.911057 1.098566 3.441335 2.181664 7.369722 5.512997 4.871558 4.841489 5.580318 8.216570 6.877548 6.772714 7.758121 7.394254 8.691959 5.008081 0.000000 5.324381 6.937002 5.570339 4.745667 3.461830 7.859325 7.834167 3.911606 2.181549 3.439321 1.095076 2.180317 6.885777 5.146560 5.910524 5.498830 4.762315 8.844572 7.580436 8.114724 7.496577 8.127987 8.808949 2.508740 4.349547 0.000000 4.640107 7.747888 6.220611 5.475172 3.957176 8.409601 8.596107 3.436553 3.440505 2.174973 2.182975 1.095484 8.029526 6.020163 6.113395 5.937187 5.947046 9.496232 8.144788 8.340343 8.424919 8.576317 9.658256 4.347552 2.506575 2.520236 0.000000 0.989250 5.404677 4.219593 3.819787 3.251067 5.318813 6.273592 1.988356 4.407131 2.518428 4.687019 3.921770 6.154424 4.800238 3.517856 3.514295 4.859314 6.377806 5.112702 4.784747 6.678452 5.895859 7.205906 5.367467 2.344250 5.768160 4.638062 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:6,7,11,12,9,10,3,4,2,5,8,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s1s5;s5;s8;s9;s10s11;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9283014 0.4410713 0.3969806 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= 5113 LenP2D= 17431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.40D-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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.029899159771 -503.116402058789 -0.086502899019 -503.302509280963 -0.186107222173 -503.306113813265 -0.003604532302 -503.312141699505 -0.006027886240 -503.312610880360 -0.000469180855 -503.312625315456 -0.000014435097 -503.312628041368 -0.000002725911 -503.312512635106 0.000115406262 -503.312512761497 -0.000000126391 -503.312512791426 -0.000000029929 -503.312512895409 -0.000000103983 -503.312512900972 -0.000000005563 -503.312512901146 -0.000000000174 -503.312512901184 -0.000000000038 -503.312512901190 -0.000000000006 -503.312512901 16 5.005948301376e+02 -2.521410566994e+03 8.419957547691e+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= 2.23D+02 8.75D+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= 6.13D+01 1.61D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.44D-01 6.96D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 3.89D-05 6.38D-04. 40 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 5.36D-09 6.10D-06. 4 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.07D-13 1.02D-07. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 3.55D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.013 -5.627 122.404 10.688 6.922 82.970 246.106 -16.815 242.733 30.819 23.355 134.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.200S 2018-01-27T12:22:13.000+01:00 -18.79059 -9.96206 -9.90772 -9.90638 -9.90512 -9.90039 -9.89765 -9.89232 -9.88699 -9.87856 -9.87266 -9.87111 -0.96660 -0.77271 -0.72484 -0.69355 -0.66696 -0.63550 -0.60252 -0.56494 -0.56136 -0.51835 -0.48810 -0.48371 -0.43277 -0.42135 -0.40134 -0.38761 -0.38030 -0.37074 -0.35465 -0.35369 -0.34271 -0.32910 -0.32536 -0.31206 -0.30526 -0.29503 -0.29121 -0.28523 -0.27219 -0.26581 -0.26276 -0.21678 -0.19141 -0.03336 -0.02236 0.03285 0.08664 0.09733 0.10335 0.11185 0.11851 0.12718 0.13412 0.13778 0.14452 0.15151 0.15485 0.16844 0.17295 0.17718 0.17765 0.18860 0.19769 0.20086 0.21039 0.21722 0.23206 0.24912 0.25329 0.26235 0.27122 0.27774 0.28216 0.28498 0.29022 0.31236 0.32512 0.33702 0.34159 0.35354 0.35565 0.36153 0.36490 0.36901 0.38045 0.39340 0.39805 0.40287 0.41164 0.41858 0.44252 0.44475 0.45278 0.46985 0.47861 0.49141 0.51515 0.51838 0.54471 0.54998 0.56839 0.61158 0.62152 0.64545 0.67871 0.70160 0.72641 0.73720 0.75217 0.76836 0.84290 0.87700 0.91756 0.92945 0.93778 0.95707 0.97487 0.98184 1.02528 1.03642 1.04702 1.06020 1.08544 1.10030 1.13334 1.13645 1.14846 1.16058 1.17552 1.19309 1.24658 1.27231 1.29013 1.29736 1.34622 1.45383 1.50024 1.73042 22.32232 22.51510 22.54291 22.58034 22.63683 22.64516 22.66724 22.67309 22.69009 22.70616 22.78318 41.52500 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 -0.443380 -0.005196 -0.386653 -0.540235 0.397052 -0.714894 -0.716955 0.124106 -0.399759 -0.400982 -0.253980 -0.215259 0.187099 0.200040 0.223028 0.233653 0.193876 0.206967 0.222204 0.208318 0.212751 0.207431 0.210593 0.235061 0.212665 0.224299 0.225183 0.352965 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 -0.090415 0.181904 0.036415 -0.112705 0.397052 -0.077404 -0.086180 0.124106 -0.164698 -0.188317 -0.029681 0.009924 0.00000 3.49585755e-01 2.95036212e-01 1.87091454e-01 1.55013342e+02 -5.62663783e+00 1.22404412e+02 1.06877071e+01 6.92172706e+00 8.29695219e+01 -15.1684 -6.3172 -0.0005 0.0005 0.0006 6.9007 32.3293 41.0956 70.5419 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 31.9975 40.8891 70.4557 107.7217 174.0551 198.4039 209.8021 232.7077 274.6961 290.0898 355.7593 366.6117 388.4578 415.8465 442.0563 468.6310 528.8597 556.7668 595.6130 724.3920 747.3637 751.4445 763.9037 818.6978 837.1064 853.6694 911.9977 922.8955 928.7248 949.9082 968.0928 973.1303 1030.6556 1039.0594 1063.7913 1108.1826 1130.5130 1154.9319 1170.0071 1174.7099 1205.7389 1214.0174 1238.4461 1262.7496 1279.5200 1312.6080 1318.2393 1331.5089 1341.8813 1373.6002 1389.2858 1394.4202 1437.0275 1456.0144 1468.2072 1469.8176 1475.0045 1479.8046 1488.3153 1493.6232 1601.9179 1614.5440 2947.9277 2964.5162 2968.6946 2972.1120 2985.9925 3026.0476 3056.9077 3058.1085 3065.4879 3066.9811 3071.1380 3107.4696 3121.0461 3140.5064 3164.0143 3580.5372 2.7844 3.9362 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