Gaussian 09 GINC-KIMIK2073 CBGUSER 000138362 EM64L-G09RevD.01 12-Jul-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 144.0838 0 1 AuxInfo=1/0/N:11,5,7,4,8,10,9,6,3,1,2/rA:27OOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s3s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14310.inp" -scrdir="/scratch/" chk=000138362.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138362 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 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 1 1 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 1.0078250 1.0078250 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 6 8 6 9 10 11 5 6 12 13 7 14 15 16 8 17 18 19 20 10 21 22 23 24 25 26 27 1.4295 1.4274 1.4246 1.4199 1.4226 1.4206 1.5262 1.5281 1.0971 1.0956 1.5236 1.0956 1.0968 1.0965 1.5221 1.095 1.0969 1.0959 1.0948 1.5164 1.096 1.0969 1.0968 1.0968 1.0933 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 10 5 5 5 6 6 12 4 4 4 7 7 14 1 1 1 2 2 4 5 5 5 8 8 17 1 1 1 7 7 19 2 2 2 10 10 21 3 3 3 9 9 23 3 3 3 25 25 26 1 2 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 8 9 11 6 12 13 12 13 13 7 14 15 14 15 15 2 4 16 4 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 113.4212 111.4222 111.4928 111.3705 108.3125 109.3848 109.0391 110.5721 108.074 110.328 110.0542 109.6947 110.0989 109.5495 107.0559 112.5249 110.8528 107.3506 109.6159 108.1671 108.1756 110.6483 110.3828 108.638 110.3792 109.1177 107.5964 111.1701 109.9716 107.5464 111.0692 109.7312 107.209 109.0514 111.3537 110.2123 108.9943 109.7004 107.501 109.0461 110.0682 110.2174 109.9352 109.8793 107.6833 108.3684 110.5341 110.5266 108.5999 108.5894 110.1582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 11 11 11 10 10 10 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 2 2 2 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 8 8 8 6 6 6 9 9 9 10 10 10 11 11 11 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 10 10 10 10 10 10 10 10 10 2 4 16 7 19 20 1 4 16 10 21 22 9 23 24 25 26 27 7 14 15 7 14 15 7 14 15 1 2 16 1 2 16 1 2 16 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 3 23 24 3 23 24 3 23 24 64.5041 -58.6498 -176.601 59.8389 -63.5911 179.9819 56.1554 179.9982 -62.2609 179.0408 -60.6458 58.5646 179.0284 -60.2986 58.332 179.8307 60.9325 -61.2883 -51.2081 -172.9002 69.5641 68.692 -53.0001 -170.5358 -173.7345 64.5734 -52.9623 53.8709 -70.9458 171.3186 -65.5985 169.5849 51.8493 175.7114 50.8947 -66.8409 51.764 174.2443 -68.0021 173.4297 -64.09 53.6635 -69.0949 53.3854 171.1389 -55.599 67.2012 -174.439 -178.0814 -55.2812 63.0786 63.8787 -173.3211 -54.9613 179.1191 58.3646 -59.9775 57.3648 -63.3897 178.2683 -60.0908 179.1547 60.8126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4532 LenP2D= 15510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00643 0.00700 0.01185 0.01292 0.01385 0.01411 0.01435 0.02699 0.03062 0.04185 0.04797 0.04898 0.05108 0.05171 0.05429 0.05603 0.05627 0.05792 0.05988 0.06162 0.06877 0.07615 0.07925 0.07957 0.08193 0.08773 0.08959 0.10127 0.10580 0.10977 0.11063 0.11469 0.11780 0.12212 0.13223 0.13506 0.14886 0.15971 0.16001 0.16303 0.16553 0.19403 0.21468 0.22020 0.23136 0.24007 0.25247 0.28400 0.29232 0.29643 0.29890 0.31040 0.33869 0.34030 0.34039 0.34046 0.34058 0.34090 0.34104 0.34136 0.34147 0.34210 0.34263 0.34287 0.34300 0.34320 0.34609 0.34885 0.38090 0.39665 0.41218 0.42309 0.42377 0.43488 RFO step: Lambda=-1.42370500D-07. 1 2 3 0.00182223 0.00000327 0.00000000 0.00000287 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.76882 2.80565 2.76261 2.78609 2.76978 2.75900 2.92349 2.90271 2.09153 2.08749 2.92413 2.08941 2.09130 2.09529 2.90669 2.09269 2.09305 2.09612 2.08293 2.88574 2.08981 2.09726 2.10114 2.10061 2.08126 2.10017 2.10022 1.97079 1.97584 1.95764 1.94392 1.91584 1.94083 1.87996 1.89649 1.88481 1.92056 1.92040 1.90520 1.93079 1.91120 1.87498 1.95139 1.96468 1.79868 1.86673 1.91989 1.96382 1.91768 1.93504 1.91742 1.90804 1.90687 1.87821 1.94569 1.90347 1.81886 1.92477 1.96013 1.90759 1.85425 1.93165 1.92376 1.93399 1.92543 1.89492 1.85444 1.93469 1.93403 1.92380 1.92556 1.89160 1.85635 1.94691 1.94682 1.90828 1.90842 1.89638 1.14860 -0.95325 -3.07339 0.99454 -1.13495 3.11270 1.12187 -3.00320 -0.86545 3.09770 -1.08481 1.01165 3.13315 -1.05984 1.04119 -3.13531 1.06847 -1.05580 -0.92802 -3.05989 1.16980 1.15247 -0.97940 -3.03290 -3.04614 1.10518 -0.94832 0.92164 -1.22825 2.94487 -1.18010 2.95319 0.84313 3.06540 0.91551 -1.19456 0.96349 3.07456 -1.13486 3.08919 -1.08292 0.99084 -1.13070 0.98037 3.05414 -0.99480 1.12234 -3.02859 -3.12204 -1.00490 1.12735 1.10994 -3.05612 -0.92386 -3.13629 1.04962 -1.03883 1.04773 -1.04954 -3.13799 -1.05134 3.13458 1.04612 -0.00003 0.00004 -0.00008 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 0.00004 0.00001 0.00002 0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 0.00004 0.00003 0.00001 0.00003 0.00003 0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00025 -0.00010 -0.00021 0.00003 -0.00004 -0.00006 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00011 -0.00006 0.00006 -0.00004 0.00001 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00007 -0.00007 -0.00023 -0.00011 -0.00007 0.00016 -0.00012 -0.00011 -0.00014 0.00026 -0.00005 -0.00010 -0.00002 0.00012 0.00001 0.00013 -0.00014 0.00008 -0.00015 0.00024 0.00021 0.00001 -0.00040 0.00015 0.00005 -0.00012 0.00022 -0.00019 -0.00012 -0.00018 -0.00002 0.00010 0.00031 -0.00005 -0.00017 0.00005 -0.00015 -0.00001 0.00014 -0.00004 0.00002 -0.00005 -0.00008 0.00000 0.00016 -0.00001 -0.00003 0.00012 -0.00005 -0.00005 -0.00012 -0.00013 0.00021 -0.00048 -0.00071 -0.00029 0.00075 0.00049 0.00064 -0.00088 -0.00087 -0.00122 0.00026 0.00037 0.00029 0.00016 0.00028 0.00020 0.00026 0.00035 0.00016 0.00048 0.00054 0.00065 0.00032 0.00038 0.00050 0.00011 0.00017 0.00029 0.00018 0.00002 0.00012 0.00033 0.00017 0.00027 0.00033 0.00017 0.00026 -0.00042 -0.00002 -0.00021 -0.00050 -0.00010 -0.00029 -0.00059 -0.00019 -0.00038 -0.00025 -0.00018 -0.00021 -0.00054 -0.00048 -0.00051 -0.00041 -0.00035 -0.00038 0.00113 0.00117 0.00110 0.00121 0.00124 0.00118 0.00112 0.00115 0.00109 0.00008 0.00027 -0.00011 0.00026 0.00013 0.00005 0.00009 0.00006 0.00007 0.00001 0.00001 0.00006 -0.00004 0.00009 -0.00005 0.00008 0.00003 0.00004 0.00003 -0.00005 0.00000 0.00002 0.00006 0.00005 0.00000 0.00008 0.00007 0.00005 0.00015 -0.00006 0.00006 0.00005 0.00010 -0.00015 -0.00010 0.00002 0.00013 -0.00008 0.00003 -0.00011 -0.00010 0.00013 0.00023 -0.00019 0.00018 -0.00023 0.00005 -0.00002 -0.00011 0.00007 0.00002 0.00006 -0.00005 0.00000 -0.00013 0.00002 0.00018 -0.00017 0.00011 0.00000 -0.00021 0.00004 0.00009 0.00034 -0.00025 -0.00001 -0.00008 0.00002 0.00011 0.00019 -0.00024 0.00000 -0.00024 0.00011 0.00013 0.00003 0.00002 -0.00004 -0.00042 -0.00016 -0.00016 0.00038 0.00065 0.00055 0.00012 -0.00014 -0.00027 0.00103 0.00134 0.00140 0.00068 0.00087 0.00096 0.00033 0.00039 0.00027 0.00007 0.00017 0.00004 -0.00004 0.00006 -0.00007 0.00008 0.00019 0.00006 -0.00011 -0.00012 -0.00002 -0.00012 -0.00013 -0.00003 -0.00001 -0.00002 0.00008 0.00001 0.00006 0.00012 -0.00007 -0.00002 0.00004 -0.00004 0.00001 0.00007 -0.00015 -0.00032 -0.00036 -0.00020 -0.00038 -0.00042 -0.00021 -0.00039 -0.00043 0.00264 0.00257 0.00259 0.00253 0.00246 0.00248 0.00249 0.00241 0.00244 -0.00018 0.00017 -0.00032 0.00030 0.00009 -0.00001 0.00013 0.00002 0.00004 0.00002 0.00001 0.00005 0.00001 0.00010 -0.00015 0.00002 0.00008 0.00000 0.00003 -0.00011 -0.00002 0.00000 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00018 0.00004 -0.00012 0.00022 -0.00007 0.00000 -0.00029 0.00015 -0.00003 0.00002 -0.00010 0.00015 -0.00010 0.00003 -0.00001 0.00031 -0.00034 0.00042 -0.00001 0.00005 -0.00042 0.00004 0.00012 -0.00009 0.00028 -0.00024 -0.00012 -0.00031 0.00000 0.00028 0.00014 0.00006 -0.00017 -0.00016 -0.00011 0.00008 0.00047 -0.00029 0.00001 -0.00013 -0.00006 0.00011 0.00036 -0.00025 -0.00003 -0.00012 0.00006 0.00008 -0.00009 -0.00011 0.00017 -0.00090 -0.00087 -0.00045 0.00112 0.00115 0.00120 -0.00077 -0.00100 -0.00149 0.00129 0.00170 0.00169 0.00084 0.00116 0.00116 0.00059 0.00074 0.00043 0.00054 0.00071 0.00069 0.00028 0.00045 0.00043 0.00019 0.00036 0.00034 0.00007 -0.00010 0.00010 0.00020 0.00004 0.00023 0.00031 0.00015 0.00035 -0.00041 0.00004 -0.00008 -0.00058 -0.00012 -0.00025 -0.00064 -0.00018 -0.00031 -0.00039 -0.00050 -0.00058 -0.00074 -0.00085 -0.00093 -0.00063 -0.00074 -0.00081 0.00378 0.00373 0.00370 0.00374 0.00370 0.00366 0.00361 0.00357 0.00353 2.76864 2.80581 2.76229 2.78638 2.76987 2.75898 2.92362 2.90273 2.09157 2.08752 2.92414 2.08945 2.09130 2.09539 2.90654 2.09271 2.09313 2.09613 2.08296 2.88562 2.08978 2.09726 2.10119 2.10064 2.08130 2.10018 2.10022 1.97061 1.97588 1.95752 1.94414 1.91577 1.94083 1.87967 1.89664 1.88478 1.92059 1.92030 1.90536 1.93069 1.91123 1.87497 1.95170 1.96434 1.79910 1.86672 1.91994 1.96340 1.91772 1.93515 1.91733 1.90832 1.90663 1.87809 1.94538 1.90347 1.81913 1.92491 1.96018 1.90743 1.85409 1.93154 1.92383 1.93446 1.92514 1.89493 1.85431 1.93462 1.93414 1.92415 1.92532 1.89157 1.85622 1.94697 1.94690 1.90819 1.90831 1.89655 1.14770 -0.95411 -3.07384 0.99566 -1.13380 3.11390 1.12111 -3.00420 -0.86694 3.09899 -1.08311 1.01334 3.13399 -1.05868 1.04235 -3.13472 1.06922 -1.05537 -0.92747 -3.05918 1.17050 1.15275 -0.97895 -3.03247 -3.04594 1.10554 -0.94797 0.92171 -1.22835 2.94496 -1.17989 2.95323 0.84336 3.06572 0.91566 -1.19421 0.96308 3.07461 -1.13494 3.08862 -1.08304 0.99059 -1.13133 0.98019 3.05383 -0.99519 1.12183 -3.02917 -3.12278 -1.00576 1.12642 1.10931 -3.05685 -0.92467 -3.13251 1.05336 -1.03513 1.05148 -1.04584 -3.13433 -1.04772 3.13815 1.04966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.008119 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.368377e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 6 8 6 9 10 11 5 6 12 13 7 14 15 16 8 17 18 19 20 10 21 22 23 24 25 26 27 1.4652 1.4847 1.4619 1.4743 1.4657 1.46 1.547 1.536 1.1068 1.1047 1.5474 1.1057 1.1067 1.1088 1.5382 1.1074 1.1076 1.1092 1.1022 1.5271 1.1059 1.1098 1.1119 1.1116 1.1014 1.1114 1.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 10 5 5 5 6 6 12 4 4 4 7 7 14 1 1 1 2 2 4 5 5 5 8 8 17 1 1 1 7 7 19 2 2 2 10 10 21 3 3 3 9 9 23 3 3 3 25 25 26 1 2 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 8 9 11 6 12 13 12 13 13 7 14 15 14 15 15 2 4 16 4 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 112.9182 113.2073 112.1645 111.3785 109.7697 111.2015 107.7136 108.6608 107.9915 110.0401 110.0306 109.1601 110.6262 109.5035 107.4287 111.8063 112.5681 103.0568 106.9557 110.0017 112.5185 109.8748 110.8694 109.86 109.3229 109.2556 107.6135 111.4799 109.0609 104.2128 110.2814 112.307 109.2971 106.2408 110.6756 110.2231 110.8093 110.3192 108.571 106.2517 110.8494 110.8119 110.2255 110.3267 108.3805 106.3607 111.5496 111.5444 109.3366 109.3442 108.6546 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 6 6 6 9 9 9 6 6 6 11 11 11 10 10 10 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 2 2 2 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 6 6 8 8 8 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,5,7,4,8,10,9,6,3,1,2/rA:27OOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s3s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373456 0.000000 5.010479 3.632142 0.000000 2.435928 2.413715 6.029051 0.000000 2.879179 3.023500 6.473518 1.526172 0.000000 1.429536 1.424578 4.743070 1.528070 2.522661 0.000000 2.433777 3.551747 6.601975 2.503211 1.523583 2.888382 0.000000 1.427364 2.903150 5.413156 2.874777 2.504701 2.388110 1.522075 0.000000 2.784035 1.419920 2.393990 3.695552 4.302270 2.350147 4.498290 3.425968 0.000000 4.192445 2.391961 1.422552 4.801326 5.208255 3.680333 5.532043 4.542394 1.516445 0.000000 6.330882 4.740763 1.420605 7.151325 7.490525 5.985374 7.705326 6.597694 3.678887 2.350024 0.000000 2.729575 3.347097 6.871519 1.097076 2.141244 2.152280 2.793788 3.304622 4.487903 5.727451 8.066169 0.000000 3.381660 2.614360 6.156029 1.095650 2.153987 2.170725 3.449211 3.852367 3.962436 4.850841 7.159500 1.774785 0.000000 3.850904 4.024464 7.517528 2.162458 1.095582 3.469258 2.160746 3.454962 5.353854 6.215194 8.491158 2.429155 2.519234 0.000000 3.337759 2.791869 5.995518 2.158789 1.096787 2.842620 2.154665 2.817484 4.061528 4.673273 6.863423 3.048382 2.440073 1.762986 0.000000 2.044723 2.050829 4.889539 2.140728 3.452449 1.096533 3.846675 3.308823 2.602361 3.980748 6.174438 2.406244 2.526369 4.271962 3.844797 0.000000 3.377411 4.303160 7.097588 3.457520 2.163865 3.874495 1.094956 2.162492 5.197282 6.046240 8.092223 3.800362 4.284963 2.528658 2.453177 4.884413 0.000000 2.715809 4.278176 7.396930 2.791906 2.143027 3.303169 1.096858 2.147876 5.194339 6.377191 8.579330 2.635316 3.797299 2.436558 3.048595 4.059792 1.768667 0.000000 2.075304 2.614978 4.698229 3.306205 2.822624 2.682556 2.171862 1.095891 2.994408 3.820306 5.765619 3.998842 4.094725 3.836283 2.695598 3.671026 2.486249 3.066258 0.000000 2.044030 3.872837 5.912943 3.856035 3.452361 3.310183 2.154142 1.094759 4.136613 5.246292 7.110957 4.099519 4.882629 4.283340 3.819440 4.084188 2.514767 2.444635 1.763343 0.000000 2.460930 2.085852 2.615821 4.043141 4.441007 2.635506 4.257488 2.933090 1.096021 2.140743 3.953390 4.739933 4.556029 5.533374 4.283425 3.013210 4.882410 4.923617 2.489017 3.408797 0.000000 3.118340 2.072558 2.648442 4.014516 4.924969 2.602505 5.162158 4.097714 1.096868 2.150385 3.970401 4.635110 4.212551 5.930661 4.841485 2.371288 5.983139 5.698244 3.883266 4.741051 1.768455 0.000000 4.378064 2.636954 2.072995 4.907466 4.987647 3.976994 5.266228 4.376205 2.153294 1.096774 2.615077 5.912251 4.994304 5.966224 4.287509 4.529250 5.596363 6.223346 3.471222 5.075689 2.495881 3.060556 0.000000 4.790862 2.648775 2.074854 4.913395 5.454718 3.974974 6.045527 5.244168 2.152604 1.096800 2.601937 5.855690 4.717044 6.370935 4.879002 4.144805 6.603499 6.875967 4.589689 6.061909 3.052843 2.489015 1.771068 0.000000 7.010829 5.635992 2.047512 8.046712 8.420063 6.789184 8.524904 7.315813 4.441184 3.286750 1.093304 8.911274 8.110114 9.447746 7.842446 6.903594 8.914368 9.359545 6.514404 7.715366 4.566284 4.593521 3.604966 3.598267 0.000000 6.500230 4.915641 2.075171 7.274826 7.391778 6.219827 7.567100 6.530276 4.021868 2.625433 1.094347 8.250222 7.309144 8.364766 6.658990 6.586061 7.811128 8.516214 5.584887 7.028112 4.191112 4.560995 2.410838 2.980261 1.776554 0.000000 6.774977 4.917081 2.075021 7.272006 7.714731 6.208288 8.128056 7.138146 4.012600 2.628095 1.094270 8.199558 7.116573 8.658881 7.059585 6.311493 8.565337 8.999965 6.342882 7.766633 4.537024 4.180732 3.007301 2.399640 1.776375 1.794542 0.000000 2.6103176 0.4504988 0.4365444 -9.93145 -9.92986 -9.92944 -9.88845 -9.88647 -9.88594 -0.98863 -0.95228 -0.92709 -0.72927 -0.70801 -0.67592 -0.61243 -0.58092 -0.56978 -0.54294 -0.49874 -0.46141 -0.45880 -0.43894 -0.42576 -0.41243 -0.40925 -0.39634 -0.38516 -0.38339 -0.36097 -0.33635 -0.33067 -0.32612 -0.32117 -0.29659 -0.28583 -0.28096 -0.26139 -0.23938 -0.21669 -0.21038 -0.20084 0.04897 0.08134 0.09006 0.10033 0.10523 0.11391 0.12153 0.12437 0.13589 0.15077 0.15286 0.16375 0.16759 0.17410 0.17987 0.18340 0.18560 0.18691 0.19041 0.20623 0.21111 0.21721 0.21780 0.22337 0.23429 0.23921 0.24420 0.25919 0.26122 0.28425 0.29473 0.30638 0.32121 0.32829 0.33673 0.34861 0.35356 0.35678 0.36584 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76419 -18.75870 -18.75782 -9.98597 -9.93318 -9.93145 -9.92986 -9.92944 -9.88845 -9.88647 -9.88594 -0.98863 -0.95228 -0.92709 -0.72927 -0.70801 -0.67592 -0.61243 -0.58092 -0.56978 -0.54294 -0.49874 -0.46141 -0.45880 -0.43894 -0.42576 -0.41243 -0.40925 -0.39634 -0.38516 -0.38339 -0.36097 -0.33635 -0.33067 -0.32612 -0.32117 -0.29659 -0.28583 -0.28096 -0.26139 -0.23938 -0.21669 -0.21038 -0.20084 0.04897 0.08134 0.09006 0.10033 0.10523 0.11391 0.12153 0.12437 0.13589 0.15077 0.15286 0.16375 0.16759 0.17410 0.17987 0.18340 0.18560 0.18691 0.19041 0.20623 0.21111 0.21721 0.21780 0.22337 0.23429 0.23921 0.24420 0.25919 0.26122 0.28425 0.29473 0.30638 0.32121 0.32829 0.33673 0.34861 0.35356 0.35678 0.36584 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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 H 1S|2S|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 1.13228 0.85945 0.94021 0.88574 1.31311 1.01096 1.13163 0.45683 0.16527 0.32870 1.13227 0.85944 0.93623 0.90709 0.98124 1.27737 1.19885 0.15112 0.43190 0.38879 1.13228 0.85950 0.93916 0.88845 0.96983 1.28789 1.19477 0.14360 0.43676 0.40290 1.17422 0.81419 0.72585 0.61390 0.89019 0.91123 0.89311 0.12589 0.17777 0.11872 1.17423 0.81427 0.72403 0.60340 0.92575 0.86836 0.89054 0.21554 0.06417 0.13833 1.17449 0.81399 0.76324 0.49189 0.82218 0.77898 0.91067 0.02777 0.07135 0.15352 1.17423 0.81426 0.72633 0.59285 0.88922 0.88215 0.91887 0.12798 0.09731 0.17788 1.17432 0.81419 0.74501 0.59023 0.92339 0.89131 0.80929 0.12200 0.14373 0.11172 1.17429 0.81413 0.74641 0.58874 0.78296 0.94031 0.91049 0.00986 0.16663 0.11832 1.17434 0.81415 0.74767 0.58336 0.79452 0.91690 0.91014 0.03090 0.17519 0.14617 1.17430 0.81433 0.75128 0.64072 0.80952 0.96526 0.88986 0.10630 0.19567 0.15710 0.51544 0.27546 0.51523 0.26481 0.52022 0.26016 0.51665 0.25954 0.52541 0.25255 0.51738 0.27655 0.51693 0.27376 0.51987 0.27862 0.52124 0.25829 0.51768 0.25396 0.52017 0.28039 0.52078 0.28368 0.52091 0.28280 0.51785 0.24637 0.51973 0.27878 0.51965 0.27772 -0.2007 -0.6485 -1.9077 2.0249 -58.5754 -66.7234 -69.2536 -1.5112 -3.0955 -4.0880 6.2754 -1.8726 -4.4028 -1.5112 -3.0955 -4.0880 27.0644 3.5879 5.2921 -6.6179 -7.0164 -21.3939 1.6354 -3.7547 2.5406 1.2603 -2528.6850 -376.7329 -292.8776 2.9637 -69.7593 -11.0389 7.8483 10.4387 -7.3103 -526.4503 -527.1356 -114.0592 -7.1308 2.1767 6.6665 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 0 144.0838 AuxInfo=1/0/N:11,5,7,4,8,10,9,6,3,1,2/rA:27OOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s3s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423913 0.000000 5.224141 3.672575 0.000000 2.496742 2.409641 6.066486 0.000000 2.938917 3.009950 6.555632 1.547047 0.000000 1.465196 1.461910 4.841524 1.536045 2.546619 0.000000 2.498530 3.601635 6.853640 2.535429 1.547383 2.936216 0.000000 1.484684 2.980050 5.733111 2.927048 2.525595 2.458724 1.538155 0.000000 2.963126 1.474334 2.394367 3.760716 4.402691 2.451431 4.711862 3.687810 0.000000 4.338644 2.401024 1.465707 4.791209 5.209165 3.745514 5.674535 4.751708 1.527066 0.000000 6.569065 4.826224 1.459998 7.216019 7.583450 6.124373 7.968111 6.926062 3.730201 2.427867 0.000000 2.790241 3.354025 6.928264 1.106791 2.185554 2.149174 2.824633 3.358173 4.564139 5.737540 8.149641 0.000000 3.429453 2.574912 6.068320 1.104654 2.202203 2.159984 3.505575 3.912275 3.933725 4.742025 7.103924 1.789001 0.000000 3.938856 4.003282 7.564713 2.188065 1.105666 3.502198 2.195968 3.493348 5.439140 6.178259 8.536248 2.499611 2.566302 0.000000 3.350351 2.728364 5.999141 2.177589 1.106667 2.841351 2.182327 2.801332 4.092346 4.600154 6.880380 3.092232 2.496602 1.783310 0.000000 2.027371 2.115526 4.928615 2.212096 3.520266 1.108780 3.894560 3.353448 2.637782 4.034031 6.275874 2.449973 2.590737 4.361738 3.890204 0.000000 3.446979 4.372262 7.396144 3.506413 2.200370 3.941816 1.107406 2.172446 5.438957 6.220030 8.399557 3.845802 4.365714 2.563783 2.509870 4.949854 0.000000 2.775852 4.323498 7.649503 2.817797 2.187611 3.333492 1.107594 2.171717 5.400634 6.519745 8.845582 2.655773 3.846132 2.515000 3.097890 4.083728 1.787572 0.000000 2.123743 2.683205 5.034487 3.338402 2.807738 2.751370 2.186115 1.109220 3.262319 4.040081 6.105293 4.038433 4.131855 3.826942 2.628293 3.723872 2.499705 3.094888 0.000000 2.054947 3.941512 6.286407 3.906939 3.502825 3.354910 2.206332 1.102239 4.397889 5.488615 7.497156 4.149019 4.940739 4.363084 3.836842 4.078925 2.571704 2.497716 1.803711 0.000000 2.664323 2.132597 2.650450 4.168695 4.631509 2.745005 4.569841 3.279744 1.105879 2.180547 4.026468 4.877403 4.591748 5.725907 4.396215 2.995441 5.231900 5.228225 2.850995 3.756486 0.000000 3.347076 2.129927 2.646487 4.055354 5.008869 2.707387 5.379461 4.392543 1.109822 2.177304 4.016035 4.690334 4.125693 5.993429 4.853717 2.415952 6.226379 5.912821 4.173071 5.049973 1.799008 0.000000 4.474934 2.649825 2.131812 4.923686 5.001224 4.040085 5.390400 4.527812 2.177658 1.111878 2.711597 5.944465 4.952068 5.949685 4.235014 4.584164 5.752521 6.348319 3.629338 5.252571 2.528427 3.101424 0.000000 4.909763 2.646035 2.131127 4.824956 5.351116 4.011402 6.090776 5.387912 2.178735 1.111595 2.702499 5.788105 4.519889 6.205968 4.708024 4.223878 6.669607 6.921031 4.739559 6.242683 3.102937 2.523163 1.803157 0.000000 7.240161 5.697702 2.061664 8.096662 8.521966 6.902306 8.810587 7.663880 4.455896 3.350421 1.101354 8.977777 8.028429 9.507408 7.869623 6.952696 9.258654 9.647580 6.878809 8.133536 4.604515 4.592778 3.698100 3.688465 0.000000 6.741247 5.034604 2.135111 7.393373 7.533129 6.391916 7.857947 6.858063 4.106205 2.724335 1.111364 8.386126 7.331967 8.464535 6.730174 6.720424 8.147593 8.810837 5.922257 7.405447 4.287195 4.640239 2.533779 3.101508 1.805184 0.000000 7.025676 5.021545 2.135064 7.315029 7.757911 6.361378 8.342410 7.443255 4.097330 2.718559 1.111386 8.262378 7.034410 8.634449 7.026749 6.467180 8.808428 9.219645 6.651395 8.127477 4.640895 4.265364 3.106279 2.517287 1.805287 1.805676 0.000000 2.5344527 0.4272418 0.4165026 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4517 LenP2D= 15381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.81D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.177812998598 -539.239311595240 -0.061498596641 -539.378340298832 -0.139028703592 -539.380587816484 -0.002247517652 -539.383670272057 -0.003082455573 -539.383713050457 -0.000042778400 -539.383721498305 -0.000008447847 -539.383548550786 0.000172947518 -539.383548713004 -0.000000162218 -539.383548749259 -0.000000036255 -539.383548796924 -0.000000047665 -539.383548798784 -0.000000001861 -539.383548798983 -0.000000000199 -539.383548799008 -0.000000000025 -539.383548799007 0.000000000001 -539.383548799 15 5.376200643148e+02 -2.607979557023e+03 8.576614282157e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.89692917e-02 -2.55121648e-01 -7.50560629e-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 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 1 1 0.006134580 0.004351636 0.031133797 -0.006754822 -0.010114905 -0.027101981 -0.001844411 0.014710609 0.025503151 0.000027910 -0.003801500 -0.006863142 0.000233934 -0.001857396 -0.007351290 -0.018087992 -0.021863807 0.005397988 -0.004769523 0.001175405 -0.002566371 -0.008652948 0.015781681 -0.016416548 0.023927757 0.012518931 0.008733908 -0.012776592 -0.009207957 -0.006415072 0.011868644 0.002558547 -0.001292531 -0.001309524 -0.000398236 0.007138342 0.003650443 -0.005992195 0.001644952 -0.005294051 -0.003371741 -0.002810487 0.004900553 -0.000864121 -0.004539555 0.001750206 0.004556736 0.012426870 -0.001502951 0.005374412 -0.005573360 -0.005359591 0.002643708 0.004914266 0.006398392 -0.000999170 -0.007931959 0.000826420 0.004198755 0.006201870 -0.001220302 0.007098167 0.002038881 0.002950340 -0.002879457 0.009250532 -0.004328448 0.003090551 -0.010424558 0.000609371 -0.011269952 -0.002106438 0.003269115 0.003213352 0.003704217 0.000905612 0.002000193 -0.012199452 0.004447878 -0.010652248 -0.004496028 0.031133797 0.009315171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.395869976138 -539.395887821042 -0.000017844903 -539.395887645981 0.000000175061 -539.395888013223 -0.000000367242 -539.395888024053 -0.000000010831 -539.395888026044 -0.000000001990 -539.395888026119 -0.000000000075 -539.395888026132 -0.000000000013 -539.395888026 8 5.367829215305e+02 -2.580073375584e+03 8.444099764805e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.762352 -18.760061 -18.756728 -9.986443 -9.938506 -9.934703 -9.934323 -9.933952 -9.893705 -9.893160 -9.892555 -0.957164 -0.929042 -0.900466 -0.721496 -0.698315 -0.667846 -0.605423 -0.575203 -0.563398 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1.785701 2.357598 2.485237 2.571350 2.617658 2.803042 2.900166 2.938625 2.771704 2.976780 2.820733 2.869677 2.903755 2.940611 3.086488 2.649807 3.006259 2.783693 2.672849 2.691786 2.661101 2.659725 2.590314 2.634482 2.670755 2.757339 2.773093 2.893838 2.774325 2.782688 2.928219 3.123588 2.715745 2.944814 5.254309 5.099418 5.133828 57.406358 57.396040 57.401200 57.407913 57.402051 57.384800 57.388907 57.370928 105.848149 105.844547 105.848208 5.367829215305D+02 PT655.700S 2017-07-12T15:44:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H H -0.224183 -0.264300 -0.255137 -0.445058 -0.418629 -0.008081 -0.401065 -0.325175 -0.252135 -0.293332 -0.504336 0.209095 0.219961 0.219623 0.223810 0.222048 0.206073 0.209312 0.201507 0.220469 0.228360 0.199437 0.195547 0.196289 0.235780 0.201488 0.202632 0.00000 -9.93470 -9.93432 -9.93395 -9.89370 -9.89316 -9.89255 -0.95716 -0.92904 -0.90047 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13242 0.85933 0.94873 0.89962 1.29188 1.00721 1.10653 0.45630 0.20315 0.34192 1.13239 0.85937 0.94157 0.92295 0.95909 1.29078 1.16284 0.17564 0.45971 0.39113 1.13239 0.85940 0.94541 0.90737 0.94499 1.30878 1.15497 0.16296 0.46015 0.40274 1.17426 0.81421 0.72533 0.62662 0.88991 0.90106 0.88315 0.13001 0.16817 0.11137 1.17429 0.81429 0.72345 0.62137 0.91857 0.86046 0.87940 0.19935 0.07924 0.13713 1.17461 0.81399 0.76498 0.51791 0.79860 0.76524 0.90279 0.03605 0.07461 0.14805 1.17428 0.81428 0.72552 0.60925 0.88285 0.87088 0.91058 0.13148 0.09504 0.17011 1.17442 0.81418 0.74541 0.61239 0.90654 0.87731 0.79543 0.12767 0.14216 0.11277 1.17440 0.81413 0.74766 0.60619 0.74879 0.94517 0.89484 0.01429 0.18178 0.11148 1.17442 0.81416 0.74729 0.60615 0.75984 0.92774 0.89575 0.02947 0.19193 0.13491 1.17437 0.81436 0.74898 0.65666 0.79560 0.95284 0.87963 0.11034 0.19845 0.16186 0.51158 0.28490 0.51104 0.27211 0.51562 0.26933 0.51179 0.26734 0.51918 0.26788 0.51205 0.28818 0.51227 0.28047 0.51317 0.28627 0.51741 0.26677 0.51247 0.25900 0.51380 0.28457 0.51354 0.28901 0.51354 0.28765 0.51402 0.25195 0.51248 0.28596 0.51245 0.28596 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 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 H H -0.247080 -0.295472 -0.279161 -0.424093 -0.407546 0.003172 -0.384281 -0.308288 -0.238741 -0.281649 -0.493102 0.203515 0.216851 0.215056 0.220875 0.212938 0.199771 0.207264 0.200556 0.215820 0.228531 0.201628 0.197450 0.198808 0.234029 0.201564 0.201583 0.00000 -6.15442181e-02 -2.89448202e-01 -7.90503554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1564 -0.7357 -2.0093 2.1454 -58.7401 -66.4594 -68.8599 -1.4139 -3.2616 -3.9399 5.9463 -1.7729 -4.1734 -1.4139 -3.2616 -3.9399 28.9512 1.5340 5.1474 -6.1390 -6.7011 -25.2733 2.8453 -4.7729 1.4046 2.8770 -2656.6799 -377.6864 -309.8661 23.4325 -80.6422 14.1606 3.4196 10.4658 -13.6605 -550.2536 -551.6890 -117.6863 -5.7805 1.3770 17.2027 0 -539.395888 7.778E-9 3.341E-5 4.4209551,-1.3181211,-3.102834,-1.0512111,-2.4249072,-2.9292215 C01 [X(C8H16O3)] -0.0615442 -0.2894482 -0.7905036 @ -0.000054562 -0.000067275 -0.000000572 -0.000084438 -0.000081037 0.000045586 0.000018150 0.000006630 0.000021501 0.000002450 -0.000016533 -0.000024506 0.000031661 -0.000003411 -0.000013264 0.000114819 0.000125848 -0.000024409 0.000018962 -0.000012020 -0.000023443 -0.000010165 -0.000000539 0.000023640 0.000035581 0.000056507 -0.000016101 0.000004510 0.000001444 0.000014130 -0.000054398 0.000010113 0.000006720 0.000001712 0.000009684 0.000047994 0.000009614 -0.000012979 0.000025663 -0.000028315 -0.000028905 0.000018724 -0.000004265 -0.000014150 0.000003794 0.000003703 -0.000021265 0.000038886 -0.000020264 -0.000007011 -0.000020552 -0.000020955 -0.000001632 0.000017020 0.000007850 -0.000000419 -0.000041138 0.000004954 0.000027792 -0.000034431 -0.000027774 0.000018758 0.000010932 0.000047357 0.000025279 0.000024889 0.000010555 0.000009523 -0.000042348 -0.000034032 -0.000030519 -0.000008499 0.000003995 0.000016607 0.000002879 0.000005982 0.000011498 -0.000041466 0.000017314 -0.000021987 -0.000011628 144.0838 AuxInfo=1/0/N:11,5,7,4,8,10,9,6,3,1,2/rA:27OOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s3s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138362 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,5,7,4,8,10,9,6,3,1,2/rA:27OOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s3s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15630.inp" -scrdir="/scratch/" chk=000138362-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138362 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 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 1 1 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 1.0078250 1.0078250 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 (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| 0.000250 0.000065 0.082385 0.033354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205458e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.4846210726 142 328 142 44 44 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 27 27 27 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 0 144.0838 AuxInfo=1/0/N:11,5,7,4,8,10,9,6,3,1,2/rA:27OOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s3s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423912 0.000000 5.224141 3.672575 0.000000 2.496741 2.409641 6.066485 0.000000 2.938917 3.009950 6.555632 1.547047 0.000000 1.465196 1.461911 4.841524 1.536045 2.546619 0.000000 2.498529 3.601635 6.853639 2.535428 1.547383 2.936216 0.000000 1.484683 2.980050 5.733111 2.927047 2.525595 2.458724 1.538154 0.000000 2.963126 1.474335 2.394367 3.760715 4.402692 2.451431 4.711862 3.687811 0.000000 4.338644 2.401024 1.465707 4.791209 5.209165 3.745514 5.674535 4.751709 1.527066 0.000000 6.569065 4.826224 1.459998 7.216018 7.583450 6.124372 7.968110 6.926062 3.730201 2.427867 0.000000 2.790240 3.354025 6.928264 1.106791 2.185554 2.149174 2.824633 3.358172 4.564139 5.737541 8.149640 0.000000 3.429453 2.574912 6.068320 1.104655 2.202203 2.159984 3.505575 3.912275 3.933726 4.742026 7.103924 1.789001 0.000000 3.938856 4.003282 7.564713 2.188066 1.105666 3.502199 2.195968 3.493348 5.439141 6.178259 8.536249 2.499611 2.566302 0.000000 3.350350 2.728365 5.999141 2.177589 1.106667 2.841351 2.182327 2.801332 4.092347 4.600154 6.880380 3.092232 2.496602 1.783310 0.000000 2.027371 2.115526 4.928615 2.212096 3.520266 1.108780 3.894560 3.353448 2.637782 4.034031 6.275874 2.449973 2.590738 4.361739 3.890204 0.000000 3.446978 4.372262 7.396143 3.506413 2.200370 3.941816 1.107406 2.172446 5.438957 6.220030 8.399556 3.845802 4.365714 2.563783 2.509870 4.949854 0.000000 2.775852 4.323498 7.649503 2.817797 2.187611 3.333492 1.107595 2.171717 5.400634 6.519746 8.845581 2.655773 3.846132 2.515000 3.097890 4.083729 1.787571 0.000000 2.123743 2.683204 5.034486 3.338402 2.807738 2.751370 2.186115 1.109221 3.262319 4.040081 6.105292 4.038433 4.131854 3.826943 2.628292 3.723872 2.499705 3.094888 0.000000 2.054947 3.941512 6.286406 3.906939 3.502825 3.354910 2.206332 1.102239 4.397890 5.488616 7.497156 4.149018 4.940739 4.363084 3.836842 4.078926 2.571704 2.497716 1.803712 0.000000 2.664323 2.132596 2.650450 4.168694 4.631508 2.745004 4.569841 3.279744 1.105879 2.180547 4.026468 4.877402 4.591747 5.725907 4.396214 2.995441 5.231899 5.228225 2.850994 3.756486 0.000000 3.347075 2.129927 2.646487 4.055353 5.008869 2.707387 5.379460 4.392542 1.109821 2.177304 4.016035 4.690334 4.125693 5.993429 4.853717 2.415952 6.226378 5.912820 4.173071 5.049972 1.799008 0.000000 4.474934 2.649825 2.131812 4.923686 5.001224 4.040085 5.390400 4.527812 2.177658 1.111878 2.711597 5.944465 4.952068 5.949685 4.235014 4.584164 5.752521 6.348319 3.629337 5.252571 2.528427 3.101424 0.000000 4.909763 2.646035 2.131127 4.824955 5.351116 4.011402 6.090776 5.387912 2.178735 1.111594 2.702499 5.788104 4.519889 6.205968 4.708023 4.223877 6.669606 6.921031 4.739558 6.242682 3.102937 2.523163 1.803157 0.000000 7.240161 5.697701 2.061663 8.096661 8.521966 6.902305 8.810586 7.663879 4.455896 3.350420 1.101354 8.977777 8.028429 9.507408 7.869622 6.952695 9.258654 9.647580 6.878808 8.133536 4.604515 4.592778 3.698099 3.688465 0.000000 6.741248 5.034605 2.135112 7.393373 7.533129 6.391917 7.857947 6.858063 4.106205 2.724335 1.111364 8.386126 7.331968 8.464536 6.730174 6.720425 8.147593 8.810837 5.922257 7.405448 4.287195 4.640240 2.533779 3.101508 1.805184 0.000000 7.025675 5.021545 2.135064 7.315028 7.757911 6.361378 8.342410 7.443255 4.097330 2.718558 1.111386 8.262378 7.034410 8.634449 7.026748 6.467180 8.808428 9.219644 6.651394 8.127476 4.640895 4.265364 3.106278 2.517287 1.805286 1.805676 0.000000 C8H16O3 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 0 144.0838 AuxInfo=1/0/N:11,5,7,4,8,10,9,6,3,1,2/rA:27OOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s1s7;s2;s3s9;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5344531 0.4272419 0.4165026 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= 4851 NPrTT= 24150 LenC2= 4517 LenP2D= 15381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.81D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.205937920951 -539.259339342474 -0.053401421523 -539.389114380921 -0.129775038447 -539.392095813610 -0.002981432689 -539.395947606398 -0.003851792788 -539.395999567761 -0.000051961363 -539.396010126327 -0.000010558566 -539.396011531608 -0.000001405281 -539.395914318919 0.000097212690 -539.395914424638 -0.000000105719 -539.395914433650 -0.000000009012 -539.395914469235 -0.000000035585 -539.395914469956 -0.000000000721 -539.395914470028 -0.000000000072 -539.395914470042 -0.000000000014 -539.395914470 15 5.367828025045e+02 -2.580073250718e+03 8.444099126713e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016732. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 8.25D+01 1.88D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 7.09D+00 3.39D-01. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 2.40D-02 1.48D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 5.07D-06 2.48D-04. 35 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 1.89D-10 1.26D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 1.02D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.110 -0.117 87.315 1.197 1.840 82.633 150.788 0.890 137.468 -0.493 -1.082 138.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828.300S 2017-07-12T15:48:15.000+02:00 -18.76236 -18.76006 -18.75673 -9.98645 -9.93851 -9.93470 -9.93432 -9.93396 -9.89370 -9.89317 -9.89256 -0.95717 -0.92904 -0.90047 -0.72150 -0.69832 -0.66785 -0.60542 -0.57520 -0.56340 -0.53937 -0.49176 -0.45295 -0.44435 -0.42912 -0.41400 -0.40318 -0.40049 -0.39012 -0.37850 -0.37449 -0.35628 -0.33408 -0.32530 -0.32208 -0.31576 -0.29420 -0.28798 -0.28054 -0.26362 -0.24204 -0.21494 -0.20765 -0.20061 0.03279 0.06611 0.08617 0.09726 0.09929 0.10962 0.11498 0.11735 0.12820 0.13659 0.14472 0.14897 0.16016 0.16297 0.17253 0.17339 0.17677 0.17785 0.17900 0.20296 0.20456 0.20931 0.21293 0.22199 0.22952 0.23734 0.24370 0.24730 0.25161 0.28207 0.28975 0.30159 0.31165 0.32017 0.32669 0.33460 0.33785 0.35432 0.35852 0.38365 0.39305 0.40298 0.42112 0.43666 0.44125 0.46552 0.47654 0.48831 0.52269 0.55855 0.59107 0.66079 0.72902 0.77263 0.80486 0.84623 0.85720 0.86623 0.86862 0.89235 0.91030 0.91758 0.94486 0.96703 0.98863 1.00018 1.00359 1.03146 1.06114 1.06326 1.08389 1.11073 1.11481 1.12438 1.13009 1.16404 1.17866 1.18151 1.19756 1.21917 1.28785 1.29802 1.35172 1.43700 1.68059 1.72155 1.82707 22.44039 22.49402 22.52695 22.55463 22.58936 22.61033 22.65714 22.66755 41.51683 41.52868 41.56800 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 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 H H -0.247032 -0.295420 -0.279174 -0.424039 -0.407448 0.003021 -0.384479 -0.308218 -0.238783 -0.281649 -0.493071 0.203499 0.216853 0.215048 0.220863 0.212946 0.199802 0.207310 0.200546 0.215814 0.228544 0.201640 0.197457 0.198816 0.234022 0.201555 0.201576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.247032 -0.295420 -0.279174 -0.003687 0.028463 0.215967 0.022633 0.108143 0.191401 0.114624 0.144082 0.00000 4.98106981e-02 -3.30980039e-01 7.74875820e-01 1.16110313e+02 -1.16936071e-01 8.73154107e+01 1.19715616e+00 1.83978918e+00 8.26331944e+01 -12.6139 -2.3052 0.0004 0.0009 0.0010 20.7822 26.0330 46.4695 75.0925 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 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