Gaussian 09 GINC-KIMIK2107 CBGUSER 000152459 EM64L-G09RevD.01 2-Sep-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 160.08319999999998 0 1 AuxInfo=1/0/N:11,8,7,6,9,5,12,10,3,4,1,2/CRV:7.3,8.3,10.1,12.1/rA:26OO1OO1CCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7566.inp" -scrdir="/scratch/" chk=000152459.chk nprocshared=8 mem=21GB #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 000152459 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 25 10 12 26 12 6 8 10 13 7 14 15 9 16 17 11 18 19 12 20 21 22 23 24 1.3587 0.981 1.224 1.3578 0.9811 1.2218 1.5409 1.5385 1.523 1.099 1.5358 1.0978 1.0976 1.53 1.0965 1.0972 1.5244 1.0964 1.0967 1.5096 1.096 1.0958 1.0942 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 6 6 6 8 8 10 5 5 5 7 7 14 6 6 6 9 9 16 5 5 5 11 11 18 7 7 7 12 12 20 1 1 2 8 8 8 22 22 23 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 25 26 8 10 13 10 13 13 7 14 15 14 15 15 9 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 2 5 5 22 23 24 23 24 24 4 9 9 111.856 111.8883 112.61 109.8851 107.2943 111.7786 107.3607 107.6556 114.6942 109.3544 108.6798 108.7975 108.4676 106.5354 112.2368 110.0043 109.3548 109.053 109.4768 106.5515 112.4954 109.4492 109.997 108.7792 108.8544 107.1118 113.0646 109.3821 109.499 108.0233 107.9347 108.8443 122.7567 112.1976 125.0423 111.5827 110.991 109.9943 108.4559 107.6857 108.0019 123.6995 110.0944 126.193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 8 8 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 20 20 21 21 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 12 12 6 6 6 6 6 6 6 6 6 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4616 LenP2D= 15747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00237 0.00259 0.00294 0.00371 0.00446 0.00639 0.02217 0.02247 0.03354 0.03424 0.03555 0.03634 0.04047 0.04138 0.04506 0.04620 0.04729 0.04806 0.04837 0.05182 0.05487 0.05566 0.05617 0.08150 0.08355 0.08498 0.09532 0.12072 0.12277 0.12330 0.13237 0.14374 0.15927 0.16007 0.16157 0.16386 0.16625 0.17527 0.21596 0.21843 0.21969 0.22438 0.23412 0.24924 0.25046 0.25870 0.27765 0.28204 0.29006 0.29581 0.30437 0.31341 0.31891 0.33674 0.33905 0.33967 0.33991 0.34025 0.34070 0.34098 0.34172 0.34271 0.34283 0.34324 0.35227 0.47239 0.51264 0.51550 0.53392 0.88621 0.94180 RFO step: Lambda=-4.58827797D-07. 1 2 3 0.00190338 0.00000308 0.00000000 0.00000218 0.00000018 0.00000018 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 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 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 2.65212 1.88393 2.36584 2.65785 1.88193 2.36144 2.93702 2.94270 2.87591 2.08955 2.91762 2.09426 2.09511 2.90999 2.09059 2.09113 2.91582 2.09304 2.09236 2.86452 2.09332 2.09401 2.08883 2.08957 2.08813 1.90627 1.90334 1.93842 1.91174 1.91455 1.91015 1.90667 1.88140 1.98424 1.89270 1.88132 1.91877 1.91360 1.86940 1.94647 1.92412 1.92293 1.90361 1.91239 1.85185 1.98793 1.87736 1.89363 1.91316 1.91926 1.86836 1.97434 1.93801 1.94129 1.88181 1.88032 1.84187 2.12316 1.95848 2.20155 1.94632 1.94230 1.93244 1.87982 1.87645 1.88371 2.12509 1.93499 2.22311 0.00483 -3.13948 0.00262 -3.14008 3.06016 -1.08315 0.93514 -1.11106 1.02881 3.04711 0.95068 3.09056 -1.17433 -3.07809 -0.95408 1.06140 1.09219 -3.06698 -1.05150 -0.96397 1.16004 -3.10766 2.13744 -1.00702 -2.01675 1.12198 0.05516 -3.08930 -3.11978 1.04602 -0.99206 1.03795 -1.07943 -3.11752 -1.01279 -3.13017 1.11493 3.13244 -1.03221 1.01342 -1.02147 1.09706 -3.14049 0.99865 3.11719 -1.12036 -1.09942 1.00011 3.09519 3.07970 -1.10396 0.99112 1.03019 3.12972 -1.05838 3.13751 -0.00527 0.98758 -2.15519 -0.99265 2.14777 -0.00016 0.00004 0.00034 -0.00018 0.00003 0.00033 -0.00004 0.00003 0.00011 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00001 0.00011 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00009 0.00021 0.00006 0.00007 0.00021 0.00007 0.00007 0.00018 0.00003 0.00010 0.00007 0.00012 0.00008 0.00006 0.00006 0.00005 0.00012 0.00006 0.00023 0.00007 0.00006 0.00009 0.00010 0.00009 -0.00001 -0.00002 -0.00008 -0.00007 0.00020 -0.00019 0.00015 -0.00001 -0.00004 -0.00005 0.00003 0.00004 0.00003 0.00000 -0.00009 0.00000 0.00010 -0.00002 0.00001 0.00000 0.00010 -0.00004 0.00000 -0.00003 -0.00004 0.00001 -0.00009 0.00011 0.00014 0.00001 -0.00003 -0.00013 -0.00002 0.00003 -0.00002 -0.00015 -0.00003 0.00003 0.00003 0.00007 0.00006 0.00001 0.00001 -0.00002 0.00032 -0.00022 -0.00020 0.00030 -0.00029 -0.00031 -0.00032 -0.00062 -0.00064 -0.00065 -0.00055 -0.00058 -0.00058 -0.00021 -0.00021 -0.00022 0.00006 0.00006 0.00005 0.00009 0.00009 0.00008 0.00057 0.00000 0.00030 -0.00026 0.00037 -0.00019 -0.00015 -0.00007 -0.00013 -0.00008 0.00000 -0.00006 -0.00012 -0.00004 -0.00010 0.00009 0.00010 0.00010 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 -0.00010 -0.00019 -0.00011 -0.00010 -0.00019 -0.00011 -0.00007 -0.00016 -0.00008 -0.00031 0.00022 -0.00039 0.00014 -0.00022 0.00031 -0.00027 -0.00003 0.00008 -0.00030 -0.00003 0.00007 -0.00034 0.00009 0.00016 -0.00003 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00014 0.00001 -0.00001 0.00015 -0.00004 -0.00004 -0.00003 -0.00004 -0.00008 0.00005 0.00018 0.00014 -0.00001 0.00035 -0.00021 -0.00010 -0.00018 -0.00017 -0.00004 0.00024 -0.00011 0.00005 0.00003 0.00000 -0.00004 -0.00002 0.00002 -0.00007 0.00012 0.00016 -0.00015 -0.00003 0.00005 0.00006 -0.00011 -0.00016 0.00005 0.00009 -0.00007 -0.00011 0.00022 0.00013 -0.00001 -0.00012 0.00009 0.00004 -0.00013 -0.00009 0.00006 0.00003 0.00017 0.00000 -0.00018 -0.00032 -0.00069 0.00016 -0.00013 0.00033 0.00005 0.00020 0.00015 -0.00013 0.00002 0.00014 -0.00014 0.00000 -0.00131 -0.00125 -0.00147 -0.00125 -0.00119 -0.00141 -0.00085 -0.00078 -0.00101 0.00408 0.00369 0.00412 0.00372 0.00377 0.00337 -0.00091 -0.00091 -0.00101 -0.00067 -0.00066 -0.00077 -0.00067 -0.00067 -0.00077 -0.00029 -0.00046 -0.00010 -0.00033 -0.00050 -0.00014 -0.00022 -0.00039 -0.00003 -0.00036 -0.00039 -0.00042 -0.00032 -0.00035 -0.00037 -0.00025 -0.00028 -0.00030 0.00006 -0.00025 0.00016 -0.00015 -0.00002 -0.00032 -0.00021 0.00006 0.00029 -0.00024 0.00004 0.00028 -0.00026 0.00017 0.00034 0.00000 0.00010 0.00002 0.00010 0.00005 0.00005 0.00000 0.00019 0.00013 0.00005 0.00037 0.00003 0.00002 0.00006 0.00006 0.00001 0.00004 0.00016 0.00006 -0.00008 0.00055 -0.00040 0.00004 -0.00019 -0.00021 -0.00009 0.00027 -0.00007 0.00008 0.00003 -0.00009 -0.00004 0.00008 0.00000 -0.00006 0.00012 0.00026 -0.00019 -0.00003 0.00003 0.00001 -0.00010 -0.00025 0.00015 0.00022 -0.00007 -0.00014 0.00010 0.00012 0.00002 -0.00014 -0.00005 0.00000 -0.00010 -0.00006 0.00013 0.00009 0.00018 0.00002 -0.00020 0.00000 -0.00091 -0.00004 0.00016 0.00004 -0.00026 -0.00012 -0.00047 -0.00077 -0.00063 -0.00042 -0.00072 -0.00058 -0.00152 -0.00145 -0.00169 -0.00120 -0.00113 -0.00137 -0.00076 -0.00070 -0.00093 0.00465 0.00369 0.00442 0.00347 0.00414 0.00318 -0.00106 -0.00098 -0.00114 -0.00074 -0.00066 -0.00083 -0.00079 -0.00071 -0.00088 -0.00020 -0.00036 0.00000 -0.00031 -0.00046 -0.00011 -0.00020 -0.00036 0.00000 -0.00047 -0.00058 -0.00053 -0.00042 -0.00054 -0.00048 -0.00032 -0.00043 -0.00038 -0.00025 -0.00003 -0.00023 -0.00001 -0.00024 -0.00002 2.65191 1.88399 2.36613 2.65761 1.88197 2.36172 2.93676 2.94286 2.87625 2.08956 2.91773 2.09429 2.09521 2.91005 2.09064 2.09113 2.91601 2.09317 2.09241 2.86489 2.09335 2.09402 2.08889 2.08963 2.08815 1.90631 1.90349 1.93849 1.91166 1.91510 1.90974 1.90671 1.88121 1.98403 1.89262 1.88159 1.91870 1.91368 1.86943 1.94639 1.92408 1.92301 1.90361 1.91233 1.85196 1.98819 1.87717 1.89359 1.91318 1.91928 1.86826 1.97409 1.93816 1.94151 1.88174 1.88018 1.84197 2.12327 1.95850 2.20141 1.94627 1.94231 1.93234 1.87976 1.87658 1.88380 2.12527 1.93500 2.22291 0.00483 -3.14039 0.00258 -3.13991 3.06020 -1.08341 0.93502 -1.11153 1.02804 3.04648 0.95027 3.08984 -1.17491 -3.07961 -0.95553 1.05971 1.09099 -3.06811 -1.05287 -0.96473 1.15934 -3.10860 2.14209 -1.00333 -2.01232 1.12545 0.05930 -3.08611 -3.12083 1.04505 -0.99321 1.03721 -1.08010 -3.11835 -1.01358 -3.13088 1.11405 3.13224 -1.03257 1.01342 -1.02178 1.09660 -3.14060 0.99845 3.11683 -1.12037 -1.09989 0.99953 3.09466 3.07928 -1.10450 0.99064 1.02988 3.12929 -1.05876 3.13726 -0.00530 0.98735 -2.15520 -0.99289 2.14775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000052 0.009947 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.162371e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 25 10 12 26 12 6 8 10 13 7 14 15 9 16 17 11 18 19 12 20 21 22 23 24 1.4034 0.9969 1.2519 1.4065 0.9959 1.2496 1.5542 1.5572 1.5219 1.1057 1.5439 1.1082 1.1087 1.5399 1.1063 1.1066 1.543 1.1076 1.1072 1.5158 1.1077 1.1081 1.1054 1.1058 1.105 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-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 10 12 6 6 6 8 8 10 5 5 5 7 7 14 6 6 6 9 9 16 5 5 5 11 11 18 7 7 7 12 12 20 1 1 2 8 8 8 22 22 23 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 25 26 8 10 13 10 13 13 7 14 15 14 15 15 9 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 2 5 5 22 23 24 23 24 24 4 9 9 109.2215 109.0531 111.0635 109.5346 109.6958 109.4433 109.2439 107.7964 113.6885 108.4438 107.7919 109.9376 109.641 107.1085 111.5247 110.244 110.1758 109.0688 109.5719 106.1031 113.8999 107.5648 108.4968 109.6157 109.9656 107.0491 113.1214 111.0398 111.2279 107.8195 107.7343 105.5314 121.6478 112.2126 126.1393 111.516 111.2859 110.7204 107.7058 107.5127 107.9286 121.7585 110.8666 127.3748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 25 25 26 26 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 8 8 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 20 20 21 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 5 4 9 7 14 15 7 14 15 7 14 15 11 18 19 11 18 19 11 18 19 1 2 1 2 1 2 9 16 17 9 16 17 9 16 17 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 24 3 4 3 4 3 0.277 -179.8787 0.1501 -179.9131 175.3343 -62.0601 53.5797 -63.6589 58.9467 174.5865 54.4702 177.0758 -67.2843 -176.3615 -54.6647 60.814 62.578 -175.7252 -60.2465 -55.2316 66.4652 -178.0561 122.4663 -57.6979 -115.5512 64.2847 3.1605 -177.0037 -178.75 59.9327 -56.8411 59.4703 -61.847 -178.6208 -58.0284 -179.3456 63.8805 179.4757 -59.1412 58.065 -58.5262 62.8569 -179.9369 57.2186 178.6017 -64.1922 -62.992 57.3021 177.3413 176.4537 -63.2522 56.787 59.0257 179.3198 -60.641 179.7659 -0.3017 56.5844 -123.4832 -56.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:11,8,7,6,9,5,12,10,3,4,1,2/CRV:7.3,8.3,10.1,12.1/rA:26OO1OO1CCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268002 0.000000 7.049538 6.915077 0.000000 5.464473 5.916018 2.275324 0.000000 2.393609 2.440994 6.261828 5.338935 0.000000 3.443227 3.057385 4.896982 4.384408 1.540903 0.000000 3.564371 3.651568 3.718876 2.861752 2.590469 1.535828 0.000000 3.478803 3.091472 7.452613 6.779263 1.538547 2.562110 3.948811 0.000000 5.056904 4.837783 2.351788 2.439279 3.941961 2.545226 1.530000 5.102020 0.000000 1.358713 1.223968 6.643409 5.450242 1.523036 2.508090 3.066032 2.534870 4.472741 0.000000 3.558302 3.625239 8.772293 7.840365 2.546655 3.920505 5.129515 1.524356 6.433625 3.033002 0.000000 5.742314 5.818592 1.357754 1.221791 5.125232 3.899155 2.535675 6.431619 1.509631 5.439432 7.659269 0.000000 2.379035 3.278528 6.399595 5.253647 1.098978 2.142188 2.768561 2.141010 4.183215 2.131359 2.742469 5.195752 0.000000 3.919077 2.832692 5.011632 4.800043 2.168136 1.097812 2.156510 2.838631 2.767259 2.746608 4.261375 4.176646 3.053644 0.000000 4.326397 4.052896 4.993072 4.786008 2.159286 1.097613 2.152093 2.724681 2.744446 3.451997 4.139916 4.155153 2.497778 1.759498 0.000000 3.094257 3.151020 4.004877 2.792350 2.847524 2.171013 1.096510 4.301452 2.153729 2.733225 5.332765 2.763185 3.118701 2.507913 3.064516 0.000000 3.557889 4.257652 4.021815 2.796130 2.811588 2.163215 1.097179 4.201740 2.159660 3.409987 5.203309 2.768050 2.539788 3.062685 2.509199 1.758292 0.000000 4.344040 4.095460 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13231 0.85939 0.95421 0.86638 1.25529 1.01389 1.20382 0.50158 0.19958 0.40817 1.13248 0.85920 0.97434 0.83394 1.02485 1.29487 1.08118 0.36906 0.43618 0.21492 1.13229 0.85943 0.95230 0.86806 1.00308 1.22636 1.24827 0.18557 0.44042 0.48044 1.13248 0.85921 0.97560 0.83806 1.31159 1.05453 1.03322 0.44702 0.24217 0.31866 1.17427 0.81405 0.72731 0.57252 0.87969 0.84545 0.92497 0.00434 0.01818 0.11588 1.17426 0.81417 0.72297 0.63955 0.85252 0.89596 0.92469 0.04870 0.16759 0.19067 1.17423 0.81423 0.72265 0.61690 0.84896 0.90764 0.92541 0.03661 0.14507 0.18786 1.17426 0.81423 0.72513 0.61881 0.85703 0.88800 0.92977 0.05503 0.16462 0.19406 1.17420 0.81417 0.72775 0.62469 0.86330 0.91161 0.93291 0.06962 0.17026 0.20696 1.17461 0.81387 0.80905 0.24925 0.71929 0.89207 0.84238 0.19061 0.10993 0.08278 1.17420 0.81432 0.72521 0.68168 0.88628 0.92296 0.91849 0.15360 0.21675 0.20993 1.17460 0.81395 0.80928 0.20664 0.86449 0.83613 0.75777 0.10218 0.12384 0.15625 0.51585 0.25913 0.51549 0.26226 0.51789 0.28043 0.51760 0.24897 0.51585 0.26436 0.51821 0.27078 0.51598 0.25636 0.51086 0.23426 0.51153 0.24138 0.51623 0.25377 0.51488 0.26897 0.51503 0.26443 0.47904 0.14736 0.47852 0.14403 0.2873 1.5307 0.6937 1.7049 -63.7750 -68.6556 -78.9444 2.2320 -5.4828 1.6802 6.6833 1.8027 -8.4861 2.2320 -5.4828 1.6802 93.3714 -35.6773 2.8591 -21.9428 -4.9471 0.3826 14.5391 6.4725 0.6352 14.8187 -2789.9063 -466.3393 -258.6603 -22.9143 14.3301 82.7893 1.4015 4.1179 -5.1843 -681.3026 -661.9591 -152.1263 35.4750 -3.8093 -7.8349 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 0 160.08319999999998 AuxInfo=1/0/N:11,8,7,6,9,5,12,10,3,4,1,2/CRV:7.3,8.3,10.1,12.1/rA:26OO1OO1CCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319665 0.000000 7.245234 6.928994 0.000000 5.646379 5.937425 2.321609 0.000000 2.429117 2.476033 6.329620 5.390306 0.000000 3.534489 3.051674 4.956620 4.438686 1.554204 0.000000 3.682272 3.632742 3.785172 2.910020 2.593732 1.543940 0.000000 3.478373 3.100071 7.517126 6.842675 1.557209 2.565173 3.960028 0.000000 5.182466 4.799678 2.407225 2.481735 3.952928 2.549447 1.539902 5.111426 0.000000 1.403442 1.251948 6.714686 5.517406 1.521863 2.512650 3.075233 2.513701 4.480537 0.000000 3.568423 3.699161 8.883555 7.957891 2.598579 3.961052 5.186302 1.542987 6.485543 3.068404 0.000000 5.889372 5.790789 1.406473 1.249622 5.142674 3.912725 2.549959 6.452884 1.515839 5.463140 7.730166 0.000000 2.403919 3.317700 6.503713 5.328421 1.105745 2.190117 2.803592 2.186915 4.233466 2.137143 2.808258 5.248278 0.000000 3.985279 2.785325 5.092387 4.876540 2.175683 1.108236 2.186060 2.803391 2.793846 2.726295 4.258838 4.211731 3.092261 0.000000 4.413505 4.055710 5.072801 4.859209 2.167435 1.108686 2.182580 2.723967 2.777884 3.457615 4.162103 4.193608 2.546087 1.783336 0.000000 3.207440 3.122427 4.079150 2.844375 2.851518 2.188533 1.106294 4.307856 2.169866 2.740676 5.388063 2.783433 3.141444 2.540409 3.101995 0.000000 3.692369 4.270757 4.083483 2.829908 2.826655 2.187874 1.106578 4.242837 2.176573 3.441816 5.291806 2.781328 2.583940 3.103860 2.548766 1.768476 0.000000 4.363995 4.093573 7.474981 7.010010 2.166255 2.729426 4.158490 1.107591 5.122914 3.456504 2.180602 6.512319 2.532513 3.080560 2.419765 4.753238 4.348069 0.000000 3.947763 2.852035 7.612865 7.143815 2.178270 2.794137 4.257476 1.107231 5.241737 2.738416 2.184831 6.645334 3.090262 2.575358 3.053647 4.507346 4.784990 1.780964 0.000000 5.534435 4.673107 2.619664 3.175473 4.269966 2.806928 2.196181 5.270837 1.107739 4.640936 6.709892 2.133673 4.793220 2.594560 3.128089 2.541920 3.104760 5.349216 5.165339 0.000000 5.837515 5.507676 2.620701 3.172651 4.254600 2.801491 2.198831 5.214928 1.108100 5.090158 6.633238 2.132824 4.453306 3.138053 2.570776 3.101920 2.561401 4.987479 5.403033 1.764180 0.000000 3.135241 3.227823 9.174980 8.104084 2.899545 4.340566 5.434310 2.203113 6.802925 2.780208 1.105363 7.971279 3.202251 4.522523 4.783092 5.410399 5.605206 3.109830 2.539958 6.961059 7.115261 0.000000 3.584143 4.333653 9.024430 7.936193 2.852319 4.271043 5.315504 2.200510 6.677621 3.445748 1.105752 7.818971 2.612373 4.810259 4.386611 5.570415 5.187792 2.558786 3.111713 7.070990 6.776873 1.785487 0.000000 4.646168 4.533668 9.701019 8.929836 3.551485 4.753615 6.097194 2.192783 7.297053 4.073682 1.104993 8.616012 3.813186 4.932186 4.802634 6.363437 6.246289 2.508383 2.538096 7.452867 7.351378 1.782674 1.787720 0.000000 0.996933 2.391789 7.685684 6.022493 3.293325 4.287894 4.330102 4.244521 5.752019 1.970983 4.234555 6.346880 3.392088 4.569926 5.250098 3.645973 4.435020 5.210945 4.544024 6.000087 6.518675 3.584002 4.342333 5.253837 0.000000 7.793953 7.623201 0.995873 2.392370 7.100001 5.803577 4.512862 8.363097 3.273931 7.395405 9.679772 1.970890 7.198776 5.984595 5.964929 4.682321 4.683617 8.353426 8.496574 3.534893 3.535927 9.931556 9.768995 10.538673 8.177878 0.000000 1.8209068 0.3429502 0.3160594 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= 145 145 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4600 LenP2D= 15673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.24D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.035766754067 -613.158365561823 -0.122598807756 -613.253913154844 -0.095547593021 -612.576822804527 0.677090350317 -613.348842580208 -0.772019775681 -613.402608458082 -0.053765877874 -613.411073971860 -0.008465513778 -613.411291255608 -0.000217283748 -613.411297577083 -0.000006321475 -613.411299838350 -0.000002261267 -613.411391436521 -0.000091598172 -613.411391572454 -0.000000135932 -613.411391572194 0.000000000259 -613.411391599359 -0.000000027165 -613.411391602165 -0.000000002806 -613.411391602441 -0.000000000276 -613.411391602465 -0.000000000024 -613.411391602467 -0.000000000003 -613.411391602 18 6.112361077339e+02 -2.862744484793e+03 9.247836479771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13041668e-01 6.02220039e-01 2.72938389e-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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000459992 -0.009822300 0.028729271 -0.005178226 -0.009820372 -0.043898276 0.020165971 0.020057013 -0.013874154 0.003244694 -0.037846625 0.024678389 0.006176415 0.000689636 0.008359834 0.004694806 0.000401438 -0.005241270 -0.002911281 -0.001835071 0.002466719 -0.001042910 -0.003315325 -0.004879448 -0.007226646 -0.003485843 0.003616895 0.004640221 0.030176648 0.017889548 -0.003573846 0.001888737 0.000810370 -0.025330716 0.019780709 -0.013127061 -0.000447362 -0.002935026 0.005493055 -0.002035547 0.000782334 -0.007316284 -0.001452342 0.007028338 0.002891354 -0.000286926 -0.006326296 -0.001256953 0.000629125 -0.002073099 0.006139204 0.004660810 0.005417384 0.002344672 0.001536821 0.000965798 -0.007213970 0.002180987 0.004752167 -0.006507321 0.002361011 0.008233248 -0.001765262 -0.002376387 -0.006260737 -0.002203365 -0.000488522 -0.001865785 0.007089284 -0.006241410 0.003524813 -0.000438475 -0.001737121 -0.011287479 -0.006190370 0.009578390 -0.006824303 0.003403615 0.043898276 0.011187672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.419725798366 -613.419765582161 -0.000039783795 -613.419765118986 0.000000463175 -613.419765859094 -0.000000740107 -613.419766029039 -0.000000169946 -613.419766032323 -0.000000003284 -613.419766032387 -0.000000000064 -613.419766032401 -0.000000000014 -613.419766032411 -0.000000000010 -613.419766032 9 6.105422504579e+02 -2.845587192028e+03 9.166505125968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13240 0.85933 0.95722 0.88805 1.25090 1.00348 1.18290 0.50529 0.21876 0.41374 1.13254 0.85915 0.97707 0.84851 1.02756 1.28573 1.06237 0.37979 0.44282 0.22242 1.13238 0.85936 0.95492 0.89092 0.98944 1.20960 1.24230 0.20701 0.44407 0.48758 1.13255 0.85916 0.97831 0.85291 1.30674 1.04115 1.02598 0.45256 0.25291 0.32629 1.17431 0.81406 0.72713 0.58431 0.87409 0.83934 0.92026 0.01203 0.01855 0.13980 1.17430 0.81419 0.72194 0.65341 0.84571 0.89009 0.91967 0.05013 0.16640 0.17819 1.17426 0.81425 0.72188 0.63001 0.84297 0.90334 0.92098 0.03886 0.14251 0.18440 1.17431 0.81424 0.72400 0.63547 0.84811 0.87989 0.92280 0.05250 0.16355 0.17996 1.17423 0.81419 0.72631 0.63980 0.85628 0.90584 0.92820 0.06602 0.16836 0.20777 1.17473 0.81384 0.81095 0.27793 0.70377 0.87329 0.83141 0.19584 0.10251 0.07566 1.17424 0.81435 0.72345 0.69462 0.87604 0.91821 0.91268 0.15292 0.21991 0.21306 1.17472 0.81392 0.81068 0.24711 0.85009 0.81762 0.74122 0.09988 0.11714 0.15612 0.51215 0.25199 0.51057 0.26873 0.51328 0.28791 0.51285 0.25326 0.51156 0.26847 0.51386 0.28084 0.51149 0.26522 0.50551 0.23687 0.50584 0.24375 0.51155 0.25959 0.51026 0.27460 0.51051 0.27101 0.47337 0.15403 0.47330 0.15035 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.412069 -0.237953 -0.417580 -0.228561 -0.103887 -0.414014 -0.373459 -0.394827 -0.487010 0.140066 -0.699479 0.171495 0.235858 0.220696 0.198810 0.233891 0.219973 0.205297 0.223287 0.257623 0.250411 0.228867 0.215141 0.218478 0.372594 0.376355 0.00000 -6.53072222e-02 6.82297805e-01 2.47553702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1660 1.7342 0.6292 1.8523 -65.7653 -69.2350 -79.1664 2.0097 -4.8287 1.8933 5.6236 2.1539 -7.7775 2.0097 -4.8287 1.8933 76.3830 -34.5315 2.8605 -22.4984 -6.4325 -0.3971 13.0126 6.8354 -1.0626 13.4308 -2914.4501 -476.5545 -263.7086 -35.0594 30.8925 78.6957 5.5854 14.0576 -4.0957 -697.4727 -679.1409 -155.7797 40.8440 3.3207 -11.4388 0 -613.419766 5.274E-9 1.055E-4 4.1810226,1.6013916,-5.7824141,1.4941599,-3.589995,1.4076529 C01 [X(C8H14O4)] -0.0653072 0.6822978 0.2475537 @ -0.000006677 0.000149313 -0.000094187 -0.000033980 -0.000044440 -0.000335137 -0.000173336 -0.000072231 0.000061719 -0.000026486 -0.000281584 0.000185777 0.000128572 0.000187115 0.000087843 -0.000053631 -0.000006989 -0.000045494 0.000008304 -0.000062344 0.000046763 -0.000031668 -0.000070426 -0.000031879 -0.000168725 0.000066865 -0.000027029 0.000045845 -0.000182774 0.000419368 -0.000075411 0.000027283 0.000009822 0.000273877 0.000319052 -0.000224586 -0.000019201 -0.000039242 -0.000017427 -0.000008840 -0.000010959 -0.000000036 0.000010240 0.000029003 0.000006843 -0.000001256 -0.000006969 -0.000006710 0.000013264 0.000009681 -0.000008308 0.000014713 0.000044361 0.000010545 0.000007765 0.000000443 -0.000008772 0.000020079 0.000003142 -0.000010002 0.000030907 0.000002346 -0.000002480 0.000010504 -0.000020977 -0.000013869 0.000008596 -0.000009706 0.000015420 0.000016402 0.000012229 -0.000004236 -0.000013699 -0.000028554 -0.000018050 0.000023839 -0.000013639 0.000004105 160.08319999999998 AuxInfo=1/0/N:11,8,7,6,9,5,12,10,3,4,1,2/CRV:7.3,8.3,10.1,12.1/rA:26OO1OO1CCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000152459 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:11,8,7,6,9,5,12,10,3,4,1,2/CRV:7.3,8.3,10.1,12.1/rA:26OO1OO1CCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29482.inp" -scrdir="/scratch/" chk=000152459-Freq.chk nprocshared=12 mem=21GB #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 000152459 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000430 0.000104 0.050930 0.016074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.370211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.9746361148 148 344 148 47 47 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 26 26 26 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 0 160.08319999999998 AuxInfo=1/0/N:11,8,7,6,9,5,12,10,3,4,1,2/CRV:7.3,8.3,10.1,12.1/rA:26OO1OO1CCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319665 0.000000 7.245234 6.928995 0.000000 5.646379 5.937425 2.321610 0.000000 2.429117 2.476034 6.329621 5.390306 0.000000 3.534489 3.051675 4.956620 4.438686 1.554204 0.000000 3.682271 3.632743 3.785172 2.910019 2.593733 1.543941 0.000000 3.478372 3.100072 7.517125 6.842675 1.557208 2.565173 3.960028 0.000000 5.182466 4.799678 2.407225 2.481736 3.952928 2.549447 1.539902 5.111426 0.000000 1.403442 1.251948 6.714686 5.517406 1.521864 2.512650 3.075233 2.513702 4.480537 0.000000 3.568422 3.699161 8.883554 7.957890 2.598578 3.961052 5.186301 1.542987 6.485543 3.068404 0.000000 5.889372 5.790790 1.406472 1.249622 5.142674 3.912726 2.549959 6.452884 1.515839 5.463141 7.730166 0.000000 2.403919 3.317700 6.503713 5.328420 1.105744 2.190117 2.803591 2.186914 4.233465 2.137143 2.808258 5.248278 0.000000 3.985279 2.785326 5.092386 4.876540 2.175684 1.108235 2.186061 2.803392 2.793846 2.726295 4.258838 4.211731 3.092260 0.000000 4.413505 4.055710 5.072801 4.859209 2.167435 1.108686 2.182581 2.723967 2.777884 3.457616 4.162102 4.193608 2.546086 1.783336 0.000000 3.207440 3.122427 4.079150 2.844375 2.851519 2.188533 1.106294 4.307856 2.169866 2.740676 5.388063 2.783433 3.141444 2.540409 3.101995 0.000000 3.692369 4.270757 4.083483 2.829908 2.826655 2.187873 1.106577 4.242836 2.176573 3.441816 5.291805 2.781328 2.583939 3.103860 2.548765 1.768475 0.000000 4.363995 4.093574 7.474981 7.010009 2.166254 2.729426 4.158490 1.107591 5.122913 3.456504 2.180602 6.512319 2.532513 3.080560 2.419765 4.753238 4.348068 0.000000 3.947763 2.852035 7.612866 7.143815 2.178270 2.794138 4.257476 1.107231 5.241737 2.738416 2.184830 6.645335 3.090261 2.575358 3.053647 4.507347 4.784990 1.780964 0.000000 5.534435 4.673107 2.619665 3.175473 4.269966 2.806928 2.196181 5.270837 1.107739 4.640936 6.709891 2.133674 4.793219 2.594559 3.128089 2.541920 3.104760 5.349216 5.165339 0.000000 5.837515 5.507677 2.620700 3.172651 4.254601 2.801491 2.198832 5.214928 1.108100 5.090158 6.633238 2.132824 4.453306 3.138053 2.570776 3.101920 2.561401 4.987480 5.403033 1.764180 0.000000 3.135241 3.227824 9.174980 8.104085 2.899545 4.340566 5.434311 2.203113 6.802925 2.780209 1.105363 7.971280 3.202252 4.522523 4.783092 5.410400 5.605206 3.109830 2.539958 6.961059 7.115261 0.000000 3.584143 4.333654 9.024431 7.936194 2.852319 4.271044 5.315505 2.200510 6.677622 3.445748 1.105752 7.818972 2.612374 4.810260 4.386612 5.570415 5.187792 2.558786 3.111713 7.070991 6.776874 1.785487 0.000000 4.646168 4.533669 9.701019 8.929836 3.551485 4.753615 6.097195 2.192784 7.297053 4.073682 1.104993 8.616012 3.813186 4.932187 4.802634 6.363437 6.246288 2.508383 2.538096 7.452867 7.351378 1.782673 1.787720 0.000000 0.996934 2.391789 7.685684 6.022493 3.293325 4.287895 4.330102 4.244521 5.752019 1.970983 4.234555 6.346880 3.392088 4.569927 5.250098 3.645974 4.435020 5.210945 4.544025 6.000088 6.518675 3.584003 4.342333 5.253837 0.000000 7.793953 7.623201 0.995873 2.392370 7.100002 5.803577 4.512862 8.363096 3.273931 7.395405 9.679772 1.970890 7.198776 5.984595 5.964929 4.682321 4.683617 8.353426 8.496574 3.534893 3.535927 9.931556 9.768996 10.538673 8.177879 0.000000 C8H14O4 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 0 160.08319999999998 AuxInfo=1/0/N:11,8,7,6,9,5,12,10,3,4,1,2/CRV:7.3,8.3,10.1,12.1/rA:26OO1OO1CCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s3s4s9;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8209064 0.3429502 0.3160593 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= 5050 NPrTT= 25494 LenC2= 4600 LenP2D= 15673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.24D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.052267463888 -613.166747698157 -0.114480234269 -613.234764306460 -0.068016608303 -612.622335752899 0.612428553561 -613.371823376651 -0.749487623752 -613.404824857838 -0.033001481187 -613.419316601887 -0.014491744049 -613.419702392326 -0.000385790439 -613.419710919624 -0.000008527298 -613.419712966200 -0.000002046575 -613.419764516414 -0.000051550214 -613.419764606031 -0.000000089617 -613.419764604302 0.000000001729 -613.419764671695 -0.000000067393 -613.419764681130 -0.000000009436 -613.419764681324 -0.000000000194 -613.419764681360 -0.000000000036 -613.419764681359 0.000000000001 -613.419764681 18 6.105422476006e+02 -2.845587130841e+03 9.166504824442e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532977. IVT= 87226 IEndB= 87226 NGot= 2818572288 MDV= 2757693212 LenX= 2757693212 LenY= 2757670867 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.06D+02 3.83D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 6.68D+01 2.44D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 1.98D-01 4.96D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 8.21D-05 1.13D-03. 40 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 4.58D-09 6.51D-06. 4 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 2.84D-13 8.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.206 0.117 96.386 2.400 -5.352 82.564 142.723 -6.804 169.460 4.344 -21.138 167.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT725.500S Sat Sep 2 10:05:24 2017 -18.81251 -18.81195 -18.77050 -18.76741 -10.04119 -10.03605 -9.92350 -9.92183 -9.90716 -9.90539 -9.90345 -9.88757 -1.01823 -1.01693 -0.93862 -0.93636 -0.75686 -0.72475 -0.67279 -0.63211 -0.58804 -0.55833 -0.52376 -0.51260 -0.46498 -0.44846 -0.43679 -0.42140 -0.41216 -0.41055 -0.38922 -0.37870 -0.36608 -0.36304 -0.35044 -0.34436 -0.33858 -0.32584 -0.31489 -0.30268 -0.29754 -0.29523 -0.28933 -0.27834 -0.27559 -0.23629 -0.23348 -0.05400 -0.05320 0.03458 0.03819 0.07735 0.08674 0.09545 0.10880 0.11961 0.12874 0.12944 0.14055 0.15023 0.15577 0.15925 0.16585 0.16766 0.18471 0.18805 0.19145 0.20253 0.21015 0.21835 0.23079 0.23842 0.24722 0.25392 0.26955 0.27791 0.28545 0.29037 0.31834 0.32032 0.34977 0.35684 0.37229 0.37662 0.38535 0.40022 0.41945 0.42912 0.44751 0.45436 0.47462 0.48241 0.49334 0.49869 0.50904 0.52225 0.53740 0.60137 0.60449 0.62412 0.64549 0.66546 0.67946 0.72786 0.75645 0.78627 0.80143 0.81045 0.82468 0.82991 0.86532 0.87901 0.89894 0.91312 0.94051 0.96451 0.99491 1.01703 1.02652 1.04287 1.05518 1.08066 1.09282 1.10505 1.12570 1.16514 1.18904 1.20315 1.25639 1.27959 1.36242 1.50192 1.56178 1.64275 1.67707 1.71621 22.36588 22.42305 22.53412 22.57250 22.61980 22.64712 22.66517 22.67532 41.44972 41.46099 41.51931 41.54189 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.412075 -0.237963 -0.417579 -0.228557 -0.103912 -0.414043 -0.373455 -0.394810 -0.487001 0.140108 -0.699496 0.171487 0.235866 0.220704 0.198812 0.233891 0.219975 0.205293 0.223282 0.257620 0.250408 0.228869 0.215146 0.218480 0.372596 0.376356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.039479 -0.237963 -0.041224 -0.228557 0.131954 0.005473 0.080410 0.033765 0.021026 0.140108 -0.037001 0.171487 0.00000 -6.68032693e-02 -6.73979975e-01 -2.69007381e-01 1.14206363e+02 1.16672650e-01 9.63861943e+01 2.39993877e+00 -5.35162452e+00 8.25642173e+01 -13.3845 -0.0006 0.0002 0.0005 3.7103 8.0373 15.7025 32.1000 38.6207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5671 32.0757 38.3249 66.5504 74.0242 89.6510 105.4055 164.1401 177.7893 228.4120 246.3485 269.3806 334.4763 394.4963 468.9632 488.9069 500.8274 581.6360 592.1485 626.7764 636.2809 715.6338 731.0828 747.0773 809.2391 860.5085 875.6412 914.0207 1006.0976 1012.7373 1032.9636 1044.1413 1069.9871 1079.3658 1094.2836 1106.1532 1125.7401 1157.1589 1230.5850 1235.9667 1250.0836 1266.2369 1269.8967 1295.5290 1301.1212 1329.7468 1347.0586 1376.5808 1379.3217 1395.9026 1437.8225 1456.7374 1465.9827 1475.8644 1478.0769 1483.0298 1658.3865 1671.2909 2974.9448 2979.9349 2985.1286 2987.8658 2999.8718 3018.6539 3027.3931 3035.8135 3046.7736 3067.1479 3078.0425 3079.4637 3496.0804 3514.5994 10.0500 9.4953 4.4609 3.9694 2.0237 2.2104 2.8685 2.9534 2.6344 1.6478 4.4671 2.1704 4.4992 3.3214 4.0077 3.5014 1.7735 3.8142 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