Gaussian 09 GINC-KIMIK2080 CBGUSER 000020111 EM64L-G09RevD.01 27-Apr-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,4,6,3,9,7,5,2,1/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s1s4;s4;s2s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28156.inp" -scrdir="/scratch/" chk=000020111.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 000020111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 5 7 9 28 5 6 11 12 7 8 13 14 15 16 9 17 18 19 20 10 21 22 23 24 25 26 27 1.4208 1.4214 1.421 0.9724 1.522 1.5247 1.0971 1.0972 1.5221 1.526 1.0972 1.0974 1.0964 1.0964 1.522 1.0973 1.0972 1.0963 1.0963 1.5203 1.0962 1.0961 1.0947 1.0947 1.0948 1.0947 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|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 5 9 5 5 5 6 6 11 7 7 7 8 8 13 1 1 1 3 3 15 3 3 3 9 9 17 1 1 1 4 4 19 4 4 4 10 10 21 2 2 2 6 6 23 8 8 8 25 25 26 1 2 3 3 3 3 3 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 7 28 6 11 12 11 12 12 8 13 14 13 14 14 3 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 10 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 111.5544 107.0526 111.6705 109.4101 109.2246 110.2819 110.2229 105.8582 111.6678 109.4235 109.2233 110.2855 110.2325 105.8345 108.8721 109.5149 109.5869 110.0336 110.0159 108.8056 111.6763 110.2975 110.2292 109.2088 109.4234 105.8311 108.8454 109.5103 109.5806 110.0437 110.0279 108.8208 111.4953 109.8937 109.8577 109.039 109.2357 107.2167 108.8633 108.5141 108.5639 110.9019 110.9207 109.0136 111.0119 110.9912 110.2629 108.3121 108.0704 108.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 28 28 28 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 9 9 9 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 9 9 9 10 10 10 10 10 10 10 10 10 3 15 16 4 19 20 6 23 24 1 15 16 1 15 16 1 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 10 21 22 10 21 22 10 21 22 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 27 179.9965 -59.6558 59.6269 -179.9986 59.6603 -59.6344 179.994 59.1965 -59.1559 179.3675 59.3404 -60.5279 -58.2555 -178.2827 61.8491 57.1934 -62.8337 177.298 -178.2456 -56.6112 59.8942 59.8785 -178.487 -61.9817 -56.6469 64.9876 -178.507 -179.3481 -59.3368 60.5642 58.2629 178.2741 -61.8248 -57.1645 62.8467 -177.2522 178.2331 57.2117 -60.522 -59.8733 179.1054 61.3717 56.6311 -64.3902 177.876 -179.3602 -60.0407 61.2477 58.3784 177.6978 -61.0137 -57.0368 62.2826 -176.4289 -60.346 60.1762 179.9182 61.1727 -178.3051 -58.563 178.0476 -61.4302 58.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22842 LenC2= 4113 LenP2D= 13722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.22D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00429 0.00470 0.00474 0.00476 0.00497 0.01405 0.01414 0.01417 0.03609 0.03613 0.03653 0.03667 0.04888 0.04902 0.04907 0.04954 0.05185 0.05339 0.05362 0.05496 0.05553 0.05640 0.05856 0.06016 0.08293 0.08354 0.08388 0.08507 0.11200 0.11240 0.11262 0.12145 0.12164 0.12207 0.12218 0.13551 0.13636 0.13652 0.15958 0.16001 0.16018 0.16310 0.20563 0.21875 0.21910 0.21933 0.21967 0.22234 0.23216 0.24450 0.29678 0.29840 0.30141 0.30168 0.30376 0.31011 0.32745 0.33978 0.33985 0.33994 0.33998 0.34000 0.34050 0.34081 0.34089 0.34093 0.34108 0.34206 0.34241 0.34273 0.34280 0.34297 0.34948 0.36513 0.42309 0.43650 0.52882 RFO step: Lambda=-2.61135025D-07. 1 2 3 0.00119497 0.00000113 0.00000000 0.00000095 0.00000014 0.00000014 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 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 2.77207 2.77422 2.78537 1.87158 2.89462 2.92001 2.09274 2.09280 2.89427 2.92224 2.09239 2.09238 2.10650 2.10648 2.89247 2.09274 2.09272 2.10687 2.10685 2.91757 2.09644 2.09644 2.10197 2.10194 2.09042 2.09045 2.08889 1.96443 1.90947 1.95605 1.89276 1.89286 1.92729 1.92740 1.86468 1.96437 1.89753 1.89758 1.91914 1.91913 1.86314 1.88127 1.92049 1.92060 1.93113 1.93115 1.87958 1.95917 1.92559 1.92557 1.89209 1.89162 1.86698 1.88466 1.91852 1.91860 1.93149 1.93154 1.87931 1.96355 1.91013 1.91013 1.91057 1.91060 1.85573 1.86603 1.93420 1.93416 1.92004 1.92022 1.88946 1.93617 1.93606 1.94567 1.87782 1.88276 1.88273 3.14081 -1.03506 1.03340 -3.14127 1.03323 -1.03247 -3.14050 1.05024 -1.04787 -3.14087 1.04168 -1.04009 -1.00881 -3.10944 1.09198 1.01005 -1.09058 3.11084 -3.13779 -1.02547 1.03368 1.03314 -3.13772 -1.07857 -1.02534 1.08698 -3.13706 3.14089 -1.04172 1.04020 1.01037 3.11094 -1.09033 -1.01175 1.08883 -3.11244 3.14082 1.01284 -1.01435 -1.02411 3.13110 1.10391 1.02251 -1.10546 -3.13266 -3.13875 -1.03722 1.04287 1.01296 3.11448 -1.08861 -1.00761 1.09392 -3.10917 -1.04431 1.04171 3.14024 1.08342 -3.11374 -1.01522 3.11113 -1.08603 1.01249 0.00010 0.00011 0.00008 -0.00009 0.00003 0.00007 0.00004 0.00003 0.00003 0.00001 0.00003 0.00004 -0.00004 -0.00004 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 0.00009 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 -0.00002 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00009 -0.00003 -0.00002 -0.00003 -0.00005 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00034 0.00037 0.00028 -0.00005 -0.00012 -0.00016 -0.00003 -0.00004 -0.00009 -0.00001 -0.00003 -0.00003 -0.00010 -0.00010 -0.00012 -0.00002 -0.00002 -0.00011 -0.00011 0.00003 -0.00004 -0.00004 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00013 0.00002 0.00002 0.00003 0.00006 -0.00002 -0.00007 -0.00002 0.00015 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00014 -0.00005 -0.00004 0.00001 -0.00001 0.00023 -0.00004 -0.00005 -0.00004 0.00005 0.00011 -0.00002 -0.00002 -0.00009 -0.00007 -0.00001 -0.00002 0.00021 0.00000 -0.00005 -0.00003 0.00002 0.00006 -0.00001 -0.00013 0.00000 0.00001 -0.00001 -0.00003 0.00015 0.00003 0.00006 0.00004 -0.00003 -0.00006 -0.00005 0.00007 -0.00004 0.00018 -0.00014 -0.00006 -0.00021 0.00002 0.00011 -0.00010 0.00003 0.00018 -0.00011 0.00004 0.00018 -0.00010 0.00006 0.00021 -0.00007 -0.00051 -0.00052 -0.00060 -0.00055 -0.00055 -0.00063 -0.00047 -0.00048 -0.00056 -0.00003 -0.00016 0.00008 -0.00009 -0.00022 0.00003 -0.00001 -0.00014 0.00010 0.00030 0.00031 0.00036 0.00036 0.00037 0.00042 0.00026 0.00027 0.00032 -0.00034 -0.00042 -0.00026 -0.00028 -0.00036 -0.00020 -0.00034 -0.00042 -0.00026 0.00014 0.00016 0.00017 0.00009 0.00011 0.00012 0.00013 0.00015 0.00015 0.00013 0.00012 0.00005 -0.00013 0.00017 0.00039 0.00012 0.00010 0.00015 0.00004 0.00013 0.00014 -0.00009 -0.00009 0.00005 0.00010 0.00010 -0.00007 -0.00007 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 0.00011 0.00011 0.00038 0.00019 0.00006 0.00005 0.00010 0.00006 -0.00049 -0.00006 0.00021 0.00019 0.00001 0.00000 -0.00036 0.00027 -0.00015 -0.00018 -0.00016 -0.00021 0.00041 0.00006 0.00012 0.00014 0.00000 0.00021 -0.00055 -0.00011 -0.00006 -0.00012 -0.00009 -0.00010 0.00048 -0.00010 0.00012 0.00014 -0.00015 -0.00017 0.00017 0.00046 -0.00025 -0.00019 -0.00005 -0.00015 0.00017 -0.00001 0.00008 -0.00005 0.00013 -0.00008 -0.00007 0.00031 0.00020 0.00050 -0.00050 -0.00028 -0.00076 -0.00010 -0.00018 -0.00010 -0.00038 -0.00028 -0.00055 -0.00008 0.00002 -0.00025 -0.00061 -0.00051 -0.00078 -0.00120 -0.00108 -0.00160 -0.00148 -0.00136 -0.00188 -0.00097 -0.00085 -0.00137 0.00033 0.00014 0.00061 0.00022 0.00002 0.00050 0.00043 0.00023 0.00071 0.00000 0.00017 -0.00018 0.00023 0.00041 0.00005 -0.00020 -0.00003 -0.00039 -0.00105 -0.00111 -0.00101 -0.00124 -0.00129 -0.00120 -0.00070 -0.00075 -0.00066 0.00049 0.00069 0.00062 0.00046 0.00067 0.00060 0.00049 0.00070 0.00063 0.00048 0.00049 0.00032 -0.00018 0.00005 0.00023 0.00009 0.00007 0.00006 0.00003 0.00009 0.00010 -0.00019 -0.00019 -0.00006 0.00008 0.00008 -0.00017 -0.00018 -0.00001 -0.00003 -0.00004 -0.00007 -0.00006 0.00000 -0.00002 0.00007 -0.00002 0.00040 0.00021 0.00009 0.00011 0.00008 -0.00001 -0.00051 0.00008 0.00019 0.00017 -0.00001 -0.00005 -0.00041 0.00013 -0.00020 -0.00022 -0.00016 -0.00021 0.00064 0.00001 0.00007 0.00010 0.00004 0.00032 -0.00057 -0.00013 -0.00015 -0.00020 -0.00010 -0.00012 0.00069 -0.00010 0.00007 0.00011 -0.00013 -0.00011 0.00017 0.00033 -0.00025 -0.00018 -0.00006 -0.00018 0.00033 0.00002 0.00014 -0.00001 0.00009 -0.00013 -0.00012 0.00038 0.00015 0.00068 -0.00063 -0.00034 -0.00097 -0.00008 -0.00007 -0.00020 -0.00035 -0.00010 -0.00066 -0.00005 0.00020 -0.00035 -0.00055 -0.00029 -0.00085 -0.00171 -0.00160 -0.00220 -0.00202 -0.00191 -0.00251 -0.00144 -0.00133 -0.00193 0.00030 -0.00002 0.00070 0.00013 -0.00019 0.00052 0.00042 0.00010 0.00081 0.00030 0.00048 0.00018 0.00059 0.00078 0.00047 0.00006 0.00024 -0.00006 -0.00140 -0.00153 -0.00128 -0.00152 -0.00165 -0.00140 -0.00104 -0.00117 -0.00092 0.00063 0.00085 0.00079 0.00056 0.00078 0.00072 0.00062 0.00084 0.00078 2.77254 2.77471 2.78569 1.87140 2.89467 2.92025 2.09283 2.09287 2.89433 2.92227 2.09248 2.09248 2.10631 2.10629 2.89241 2.09282 2.09280 2.10669 2.10668 2.91756 2.09641 2.09640 2.10190 2.10187 2.09042 2.09044 2.08896 1.96441 1.90987 1.95626 1.89285 1.89296 1.92737 1.92739 1.86417 1.96445 1.89772 1.89775 1.91912 1.91908 1.86273 1.88140 1.92029 1.92039 1.93097 1.93093 1.88022 1.95918 1.92565 1.92567 1.89213 1.89194 1.86641 1.88453 1.91838 1.91840 1.93139 1.93142 1.88000 1.96345 1.91020 1.91024 1.91044 1.91050 1.85589 1.86636 1.93396 1.93398 1.91999 1.92004 1.88978 1.93619 1.93620 1.94566 1.87791 1.88262 1.88261 3.14118 -1.03491 1.03408 3.14129 1.03289 -1.03345 -3.14058 1.05016 -1.04807 -3.14122 1.04158 -1.04074 -1.00886 -3.10924 1.09162 1.00951 -1.09088 3.10998 -3.13950 -1.02707 1.03148 1.03112 -3.13963 -1.08108 -1.02679 1.08565 -3.13899 3.14120 -1.04174 1.04089 1.01050 3.11075 -1.08981 -1.01133 1.08892 -3.11163 3.14112 1.01333 -1.01417 -1.02351 3.13188 1.10438 1.02257 -1.10522 -3.13272 -3.14014 -1.03875 1.04160 1.01144 3.11283 -1.09000 -1.00865 1.09275 -3.11009 -1.04368 1.04256 3.14103 1.08398 -3.11297 -1.01450 3.11175 -1.08519 1.01328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000029 0.004018 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.246216e-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 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 5 7 9 28 5 6 11 12 7 8 13 14 15 16 9 17 18 19 20 10 21 22 23 24 25 26 27 1.4669 1.4681 1.474 0.9904 1.5318 1.5452 1.1074 1.1075 1.5316 1.5464 1.1072 1.1072 1.1147 1.1147 1.5306 1.1074 1.1074 1.1149 1.1149 1.5439 1.1094 1.1094 1.1123 1.1123 1.1062 1.1062 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 5 9 5 5 5 6 6 11 7 7 7 8 8 13 1 1 1 3 3 15 3 3 3 9 9 17 1 1 1 4 4 19 4 4 4 10 10 21 2 2 2 6 6 23 8 8 8 25 25 26 1 2 3 3 3 3 3 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 7 28 6 11 12 11 12 12 8 13 14 13 14 14 3 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 10 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 112.5536 109.4048 112.0733 108.4473 108.4526 110.4255 110.4316 106.8383 112.5501 108.7204 108.7231 109.9584 109.9579 106.7498 107.7888 110.0358 110.0424 110.6455 110.6466 107.6922 112.252 110.3279 110.3271 108.4088 108.3821 106.9702 107.9833 109.9232 109.9276 110.6665 110.6693 107.6767 112.5032 109.4427 109.4423 109.4678 109.4696 106.3253 106.9158 110.8217 110.819 110.0105 110.0203 108.258 110.9346 110.9281 111.4787 107.5909 107.874 107.8724 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 5 5 5 28 28 28 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 4 4 4 21 21 21 22 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 7 7 7 9 9 9 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 9 9 9 10 10 10 10 10 10 10 10 3 15 16 4 19 20 6 23 24 1 15 16 1 15 16 1 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 10 21 22 10 21 22 10 21 22 2 23 24 2 23 24 2 23 24 25 26 27 25 26 27 25 26 179.9549 -59.3046 59.2092 180.0186 59.1996 -59.1564 -179.9373 60.174 -60.0384 -179.9587 59.6838 -59.5926 -57.8004 -178.1579 62.5657 57.8716 -62.4859 178.2378 -179.7821 -58.755 59.2255 59.1948 -179.7781 -61.7977 -58.7479 62.2792 -179.7404 179.96 -59.686 59.599 57.8898 178.2438 -62.4712 -57.9688 62.3852 -178.3297 179.9559 58.0317 -58.1179 -58.677 179.3988 63.2492 58.5858 -63.3385 -179.488 -179.837 -59.4284 59.7523 58.0382 178.4467 -62.3726 -57.7317 62.6769 -178.1425 -59.8346 59.6857 179.9224 62.0754 -178.4044 -58.1677 178.2546 -62.2251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,4,6,3,9,7,5,2,1/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s1s4;s4;s2s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.110804 0.000000 2.394557 3.755106 0.000000 2.394768 8.503791 4.783796 0.000000 1.420750 4.915446 1.522003 3.682055 0.000000 3.754913 2.394612 1.524682 6.136551 2.520908 0.000000 1.421399 7.263607 3.682406 1.522113 2.350051 4.869586 0.000000 3.756532 9.779545 6.137957 1.526016 4.870711 7.387271 2.522063 0.000000 4.915173 1.421036 2.520952 7.302460 3.875110 1.521952 6.171915 8.652197 0.000000 4.912401 11.019902 7.299379 2.517978 6.169005 8.647992 3.872787 1.520291 9.815577 0.000000 2.630352 4.068875 1.097135 4.873337 2.151759 2.165193 3.963302 6.286147 2.772246 7.342549 0.000000 2.619205 4.058041 1.097176 4.860802 2.149417 2.164477 3.954466 6.270754 2.746050 7.315409 1.750819 0.000000 2.630635 8.596995 4.873412 1.097233 3.962998 6.284767 2.152100 2.166486 7.345834 2.769040 4.712987 5.015726 0.000000 2.619015 8.573241 4.860328 1.097377 3.953730 6.268998 2.149647 2.165924 7.318315 2.742863 5.015128 4.686880 1.750785 0.000000 2.064335 5.046831 2.159177 3.998941 1.096446 2.763132 2.601499 5.013893 4.166786 6.370722 3.062746 2.502488 4.532446 4.166749 0.000000 2.065184 5.065846 2.158910 3.999957 1.096388 2.772298 2.602333 5.020545 4.191209 6.388426 2.498451 3.060662 4.172991 4.525014 1.783057 0.000000 4.052550 2.628260 2.165515 6.344324 2.746902 1.097300 5.001494 7.491817 2.149263 8.806929 3.075694 2.538208 6.670484 6.425136 2.534042 3.091496 0.000000 4.074345 2.621001 2.164543 6.371476 2.771501 1.097157 5.032127 7.527837 2.151901 8.848327 2.518303 3.074473 6.459211 6.680889 3.116648 2.570736 1.750623 0.000000 2.064746 7.368366 3.999187 2.159311 2.601591 5.012859 1.096323 2.764095 6.373272 4.164996 4.532589 4.167272 3.063016 2.502844 2.368450 2.965338 4.901832 5.243369 0.000000 2.065606 7.382974 4.000184 2.159097 2.602442 5.019324 1.096306 2.773628 6.390728 4.189805 4.173148 4.525514 2.498779 3.060929 2.965379 2.370350 5.213270 4.939887 1.783060 0.000000 4.049983 9.866363 6.342020 2.160765 5.000608 7.489567 2.746085 1.096228 8.807426 2.144836 6.668163 6.421038 3.072322 2.529226 4.900960 5.215136 7.432740 7.673328 2.533362 3.095506 0.000000 4.072866 9.910786 6.370406 2.160231 5.032443 7.526787 2.771627 1.096124 8.850077 2.147277 6.456106 6.679987 2.509598 3.071370 5.246117 4.940531 7.674470 7.507222 3.120939 2.571616 1.764800 0.000000 5.080535 2.050740 2.781187 7.412754 4.202529 2.168734 6.391978 8.810468 1.094666 9.901533 2.582034 3.093458 7.292614 7.471545 4.733438 4.415022 3.066919 2.513650 6.766290 6.548923 9.095854 8.964814 0.000000 5.071380 2.051356 2.791012 7.397953 4.190781 2.168959 6.373715 8.786385 1.094653 9.872981 3.148830 2.565051 7.494047 7.250239 4.367042 4.744654 2.502544 3.068519 6.504832 6.765513 8.896001 9.113669 1.782510 0.000000 5.060712 11.107203 7.386254 2.781259 6.364325 8.774735 4.183992 2.168719 9.864287 1.094763 7.480275 7.238432 3.134749 2.553347 6.498238 6.757204 8.891330 9.104800 4.364378 4.739401 2.500373 3.066018 9.987405 9.799901 0.000000 5.078791 11.147246 7.410626 2.779572 6.389889 8.807060 4.201191 2.168405 9.902561 1.094691 7.290237 7.469812 2.579718 3.091909 6.764595 6.547214 9.096185 8.965147 4.732555 4.414134 3.064108 2.504602 9.867195 9.998691 1.774804 0.000000 5.839185 11.914318 8.233491 3.468537 7.017379 9.526657 4.674674 2.159158 10.753379 1.094561 8.315414 8.288864 3.769933 3.751481 7.142863 7.161069 9.631372 9.676130 4.838900 4.863465 2.472283 2.473623 10.870611 10.838136 1.771990 1.772108 0.000000 6.843332 0.972378 4.452270 9.235348 5.730682 3.232406 8.062498 10.562100 1.943007 11.750630 4.645945 4.626499 9.278210 9.249058 5.904351 5.928962 3.515301 3.511062 8.202205 8.221523 10.679597 10.726346 2.274070 2.274545 11.797472 11.840166 12.676955 0.000000 9.1606004 0.2691143 0.2649091 -9.88500 -9.88490 -9.88449 -9.87931 -9.87396 -0.94626 -0.93928 -0.72965 -0.71479 -0.66457 -0.62768 -0.56772 -0.54143 -0.52562 -0.51512 -0.45714 -0.44394 -0.43233 -0.42723 -0.40444 -0.39322 -0.37503 -0.36861 -0.34463 -0.33374 -0.32313 -0.31225 -0.30793 -0.29180 -0.28227 -0.28209 -0.27618 -0.26780 -0.25495 -0.21047 -0.19559 0.04558 0.07068 0.09298 0.09450 0.10025 0.11115 0.12811 0.13593 0.14363 0.15100 0.15463 0.16385 0.16715 0.17573 0.18344 0.18442 0.18562 0.19081 0.20926 0.21005 0.22101 0.22333 0.23515 0.24291 0.24661 0.25280 0.26734 0.27014 0.27790 0.28300 0.29705 0.29827 0.30083 0.31610 0.32468 0.32806 0.34230 0.37017 0.37449 0.38802 0.40830 0.41703 0.43493 0.44583 0.47812 0.50019 0.50232 0.51214 0.51940 0.52373 0.62135 0.64888 0.72369 0.77809 0.84903 0.85719 0.88435 0.89183 0.89418 0.91169 0.94005 0.95505 0.97901 0.99097 0.99411 1.00353 1.00850 1.03675 1.04624 1.09452 1.10383 1.11978 1.12948 1.15242 1.17392 1.17917 1.19018 1.19841 1.21406 1.24771 1.25984 1.36733 1.44657 1.69892 1.80651 22.48390 22.51403 22.56642 22.58987 22.63020 22.65379 22.67448 22.68929 41.50526 41.57269 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|28 H 1S|2S 1.13228 0.85944 0.93873 0.90011 0.95705 1.13470 1.36247 0.12534 0.37139 0.46257 1.13230 0.85952 0.94359 0.90109 0.96836 1.13172 1.36445 0.18773 0.41375 0.52994 1.17423 0.81422 0.72549 0.60297 0.86225 0.88925 0.93643 0.06169 0.13685 0.20000 1.17425 0.81420 0.72750 0.59687 0.86244 0.88658 0.93435 0.04565 0.13147 0.20704 1.17435 0.81415 0.74756 0.58066 0.78411 0.87139 0.96211 0.00939 0.11789 0.19660 1.17423 0.81425 0.72679 0.59022 0.86304 0.88812 0.93690 0.04789 0.12820 0.19439 1.17435 0.81414 0.74751 0.58093 0.79015 0.86677 0.96023 0.01061 0.11865 0.19028 1.17425 0.81430 0.72585 0.58560 0.86406 0.88936 0.92524 0.05382 0.13612 0.18797 1.17435 0.81423 0.74732 0.58953 0.78090 0.87124 0.96070 0.04912 0.13637 0.23254 1.17422 0.81434 0.72700 0.66925 0.89366 0.90472 0.92467 0.16590 0.18949 0.23067 0.51627 0.27269 0.51612 0.27498 0.51615 0.27550 0.51594 0.27734 0.52288 0.29473 0.52292 0.29433 0.51588 0.27367 0.51584 0.27169 0.52305 0.29820 0.52308 0.29774 0.51913 0.28505 0.51916 0.28335 0.52447 0.28476 0.52440 0.28457 0.51531 0.27131 0.51536 0.27131 0.51608 0.26677 0.50061 0.15649 0.1585 -0.4402 0.0362 0.4693 -59.3207 -64.4151 -63.0240 12.6810 -0.0936 -0.1293 2.9326 -2.1618 -0.7708 12.6810 -0.0936 -0.1293 -54.4099 -0.3447 -0.3153 -7.5255 -64.0865 0.5733 -4.3993 -0.2631 -0.0851 0.4421 -4621.6798 -213.5453 -113.9743 400.7499 -8.8776 -5.7343 -0.2300 -0.8221 0.1304 -871.0807 -853.7175 -47.4540 -2.1283 -0.2837 -1.9296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,4,6,3,9,7,5,2,1/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s1s4;s4;s2s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197706 0.000000 2.423033 3.813466 0.000000 2.426789 8.623836 4.842134 0.000000 1.466914 4.965607 1.531767 3.764599 0.000000 3.815542 2.414175 1.545205 6.233668 2.552036 0.000000 1.468055 7.403703 3.762993 1.531583 2.441101 4.989555 0.000000 3.824014 9.950592 6.238823 1.546384 4.997414 7.538268 2.559997 0.000000 4.976626 1.473952 2.553772 7.391422 3.916129 1.530630 6.291566 8.790540 0.000000 4.995954 11.193349 7.406216 2.569535 6.310744 8.801617 3.936247 1.543912 9.950272 0.000000 2.630839 4.144686 1.107430 4.894781 2.155518 2.192817 4.012138 6.341961 2.807976 7.396917 0.000000 2.631520 4.144383 1.107462 4.896075 2.155610 2.192918 4.013130 6.343625 2.804583 7.398400 1.778595 0.000000 2.639945 8.677232 4.900920 1.107243 4.020000 6.344176 2.158771 2.187736 7.390723 2.810803 4.700976 5.027069 0.000000 2.640632 8.678942 4.902274 1.107238 4.020699 6.345718 2.158801 2.187724 7.391270 2.810073 5.027331 4.703648 1.777246 0.000000 2.124823 5.108446 2.189281 4.100391 1.114711 2.812120 2.702316 5.165644 4.233157 6.545413 3.091743 2.521183 4.611091 4.250450 0.000000 2.124899 5.107965 2.189289 4.099839 1.114702 2.811404 2.701661 5.164468 4.234977 6.544711 2.521637 3.091838 4.249818 4.611244 1.800107 0.000000 4.139172 2.618481 2.191570 6.477251 2.800339 1.107429 5.154695 7.689205 2.154022 9.011020 3.110715 2.553245 6.765955 6.530044 2.602064 3.156186 0.000000 4.141033 2.615498 2.191550 6.478930 2.804023 1.107418 5.157646 7.691339 2.153666 9.012573 2.549983 3.110779 6.529057 6.768985 3.163137 2.605304 1.780078 0.000000 2.124542 7.531839 4.097610 2.189534 2.700140 5.155388 1.114906 2.822175 6.522974 4.256699 4.603073 4.241945 3.094365 2.524744 2.479961 3.063718 5.078575 5.388499 0.000000 2.124591 7.530713 4.096973 2.189564 2.699863 5.154324 1.114899 2.821523 6.523333 4.256749 4.240495 4.603414 2.525320 3.094419 3.064350 2.478938 5.383007 5.080518 1.800245 0.000000 4.132167 10.072191 6.466714 2.182687 5.145325 7.671882 2.791649 1.109387 8.982532 2.180842 6.749572 6.513244 3.100888 2.541849 5.071143 5.375579 7.662538 7.868578 2.594627 3.149952 0.000000 4.132162 10.071374 6.466194 2.182684 5.145479 7.671270 2.792321 1.109388 8.982613 2.180866 6.510708 6.750682 2.541260 3.100882 5.377591 5.070077 7.865140 7.664101 3.152086 2.594629 1.775776 0.000000 5.112089 2.139005 2.801635 7.461752 4.224253 2.178364 6.476613 8.900774 1.112317 9.981488 2.598180 3.150360 7.294765 7.510889 4.786189 4.437609 3.082874 2.509630 6.884029 6.645510 9.224802 9.050285 0.000000 5.113654 2.138956 2.804378 7.463615 4.223826 2.178475 6.476916 8.901958 1.112297 9.983552 3.159952 2.597520 7.513789 7.297214 4.432209 4.787400 2.508114 3.082629 6.643419 6.884651 9.050218 9.226019 1.802690 0.000000 5.148265 11.285564 7.494058 2.833918 6.511752 8.929564 4.257944 2.197228 10.000207 1.106204 7.533960 7.321356 3.171620 2.622665 6.683196 6.919236 9.095920 9.270273 4.472460 4.818976 2.545646 3.106918 10.068631 9.910015 0.000000 5.146898 11.283458 7.492146 2.832657 6.510737 8.927733 4.257521 2.197159 9.998763 1.106221 7.317941 7.532884 2.622050 3.168587 6.918934 6.682452 9.267002 9.095264 4.818565 4.473309 3.106885 2.546568 9.906485 10.070051 1.785236 0.000000 5.943999 12.120106 8.366659 3.534451 7.184955 9.713138 4.756707 2.203481 10.919451 1.105390 8.393205 8.395168 3.826849 3.826964 7.345365 7.344022 9.873364 9.874937 4.948796 4.948049 2.528259 2.527303 10.978365 10.980237 1.787787 1.787783 0.000000 6.979882 0.990396 4.561073 9.402879 5.826570 3.287572 8.247906 10.774983 2.030622 11.967111 4.775475 4.773582 9.406116 9.407146 6.009094 6.009971 3.532525 3.530632 8.409890 8.409656 10.926282 10.925986 2.412541 2.411663 12.020981 12.019232 12.922716 0.000000 8.6756471 0.2607025 0.2564051 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= 130 130 130 130 130 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 4656 NPrTT= 22842 LenC2= 4088 LenP2D= 13593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.68D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 129 129 129 129 129 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.168527645200 -465.248574765477 -0.080047120276 -465.439224622799 -0.190649857322 -465.443899743316 -0.004675120517 -465.447148503611 -0.003248760296 -465.447194158632 -0.000045655021 -465.447197062988 -0.000002904355 -465.447416257234 -0.000219194246 -465.447416350414 -0.000000093181 -465.447416352282 -0.000000001868 -465.447416361323 -0.000000009040 -465.447416361601 -0.000000000279 -465.447416361650 -0.000000000049 -465.447416361652 -0.000000000002 -465.447416362 14 4.637951089079e+02 -2.143158811464e+03 6.853670793085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23621210e-02 -1.73195871e-01 1.42604146e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 1 1 -0.000140821 -0.027216844 -0.000768754 -0.017220942 0.027256143 0.000136315 0.001871324 -0.000707090 0.000277351 -0.003797060 0.001891422 0.000326460 -0.016157442 -0.003537338 -0.000271961 -0.003348833 -0.001339809 0.000250018 0.015943116 -0.003695566 -0.000301736 -0.000604563 -0.002685808 0.000095735 0.014125698 -0.003319585 -0.000612577 0.006077251 0.001183090 -0.000134684 0.001544118 -0.002842686 -0.006256113 0.001626534 -0.003209481 0.006199398 -0.000600942 -0.002727066 -0.006125793 -0.000653199 -0.002963324 0.006001702 -0.002185988 0.009168783 0.008703540 -0.002027761 0.009577535 -0.008329205 -0.001458661 0.002750842 0.006578881 -0.002029009 0.002719914 -0.006520910 0.001759767 0.009267410 0.008821771 0.001641328 0.009680920 -0.008407712 -0.000933790 0.005884649 0.005763438 -0.000442928 0.005954431 -0.005719772 0.007399670 -0.009440375 -0.008611504 0.007632118 -0.009252947 0.008514320 0.000478533 -0.004848803 0.005219236 0.000821552 -0.004912442 -0.005249049 0.007730864 0.001836225 0.000148934 -0.017049933 -0.004472201 0.000272671 0.027256143 0.007420670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.456693138086 -465.456716133813 -0.000022995726 -465.456714183053 0.000001950760 -465.456719457275 -0.000005274222 -465.456719499613 -0.000000042337 -465.456719502643 -0.000000003030 -465.456719503283 -0.000000000640 -465.456719503288 -0.000000000005 -465.456719503 8 4.630426501351e+02 -2.125159029337e+03 6.769065682651e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 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 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 -18.753801 -18.750377 -9.940185 -9.934486 -9.932921 -9.891488 -9.890424 -9.890074 -9.885040 -9.879914 -0.920077 -0.918226 -0.722881 -0.708731 -0.658921 -0.626196 -0.563219 -0.539281 -0.521613 -0.512273 -0.448969 -0.434920 -0.422175 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-0.13676 0.27411 -0.30394 0.21375 0.05798 0.05923 -0.03436 0.01177 -0.00635 0.00770 -0.01723 -0.01815 -0.02167 -0.01897 -0.03845 -0.00379 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|28 H 1S|2S 1.13240 0.85936 0.94415 0.91998 0.93624 1.11267 1.35925 0.15502 0.38189 0.47204 1.13238 0.85948 0.94601 0.91816 0.95364 1.11664 1.35980 0.20410 0.42555 0.53794 1.17427 0.81424 0.72445 0.61666 0.85305 0.88253 0.93186 0.06233 0.13558 0.19683 1.17429 0.81423 0.72657 0.60870 0.85302 0.88056 0.93038 0.04366 0.12909 0.21103 1.17443 0.81417 0.74535 0.60274 0.76389 0.86327 0.94965 0.01415 0.11943 0.19899 1.17427 0.81426 0.72604 0.60080 0.85307 0.88148 0.93265 0.04733 0.12528 0.20215 1.17444 0.81417 0.74517 0.60392 0.77088 0.85771 0.94772 0.01601 0.12148 0.19077 1.17430 0.81433 0.72417 0.60530 0.85160 0.88084 0.91794 0.05791 0.13966 0.18014 1.17444 0.81424 0.74425 0.61193 0.75774 0.86309 0.94967 0.05338 0.13456 0.23011 1.17426 0.81437 0.72536 0.68342 0.88556 0.89580 0.91803 0.16927 0.18912 0.23174 0.51169 0.28170 0.51168 0.28195 0.51174 0.28305 0.51175 0.28308 0.51478 0.30378 0.51478 0.30379 0.51157 0.27850 0.51154 0.27827 0.51483 0.30766 0.51484 0.30767 0.51383 0.29454 0.51383 0.29451 0.51564 0.29553 0.51564 0.29548 0.51075 0.27775 0.51074 0.27777 0.51135 0.27351 0.49067 0.16760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 H H -0.273018 -0.453690 -0.391796 -0.371534 -0.246064 -0.357325 -0.242257 -0.346189 -0.333408 -0.686933 0.206607 0.206368 0.205206 0.205174 0.181445 0.181430 0.209930 0.210187 0.177509 0.177494 0.191628 0.191660 0.188833 0.188878 0.211502 0.211486 0.215141 0.341734 0.00000 7.43157240e-02 -1.52448951e-01 3.47790537e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1889 -0.3875 0.0088 0.4312 -58.6389 -64.1564 -63.3129 12.3047 0.0176 0.0095 3.3971 -2.1203 -1.2768 12.3047 0.0176 0.0095 -54.6107 -0.5206 -0.5644 -7.5334 -63.3861 -0.2458 -4.2385 -0.3631 -0.2014 -0.0595 -4700.2691 -223.5426 -115.8287 388.2563 -2.2073 -7.7302 -0.4326 -3.0264 -0.1857 -900.3876 -886.2455 -48.6914 0.1650 -1.0014 -2.9275 0 -465.4567195 7.032E-9 5.061E-5 2.5256869,-1.5764247,-0.9492623,9.1482137,0.0131144,0.0070529 C01 [X(C8H18O2)] 0.0743157 -0.152449 0.0034779 @ 0.000012482 -0.000060794 -0.000021064 -0.000152317 -0.000104904 0.000005717 0.000013569 0.000108809 0.000005815 0.000003099 0.000081806 0.000002629 -0.000046437 0.000139659 0.000012137 -0.000052492 -0.000141779 -0.000010894 0.000052748 0.000195804 0.000017909 -0.000026879 0.000055144 0.000001278 0.000079842 -0.000002182 0.000000407 -0.000050067 -0.000033162 -0.000011372 -0.000000264 -0.000064752 0.000004162 0.000004952 -0.000047702 -0.000000368 0.000009915 -0.000053429 -0.000005211 0.000006998 -0.000055981 0.000007190 -0.000006512 -0.000064604 -0.000006043 -0.000007163 -0.000075441 -0.000003231 -0.000015698 0.000059323 -0.000003688 0.000012792 0.000071742 0.000010597 0.000009178 -0.000062775 -0.000003022 0.000007433 -0.000075023 -0.000007176 0.000015360 -0.000015090 0.000002778 0.000011982 -0.000024240 -0.000002897 -0.000002911 0.000033172 -0.000012953 0.000017462 0.000025635 0.000011329 0.000008676 0.000004120 0.000006448 0.000019790 0.000008202 -0.000003647 0.000030359 0.000003992 0.000005628 0.000044102 0.000094451 -0.000002458 128.08440000000002 AuxInfo=1/0/N:10,8,4,6,3,9,7,5,2,1/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s1s4;s4;s2s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000020111 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,4,6,3,9,7,5,2,1/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s1s4;s4;s2s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14574.inp" -scrdir="/scratch/" chk=000020111-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 000020111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000186 0.000050 0.007716 0.002708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.905407e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 519.7530688891 136 312 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,4,6,3,9,7,5,2,1/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s1s4;s4;s2s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197706 0.000000 2.423033 3.813465 0.000000 2.426790 8.623836 4.842135 0.000000 1.466914 4.965607 1.531768 3.764599 0.000000 3.815542 2.414175 1.545205 6.233668 2.552036 0.000000 1.468056 7.403703 3.762994 1.531583 2.441101 4.989556 0.000000 3.824015 9.950593 6.238824 1.546385 4.997415 7.538268 2.559997 0.000000 4.976626 1.473951 2.553772 7.391423 3.916129 1.530630 6.291567 8.790541 0.000000 4.995955 11.193349 7.406217 2.569535 6.310745 8.801617 3.936247 1.543912 9.950273 0.000000 2.630838 4.144686 1.107430 4.894780 2.155517 2.192817 4.012138 6.341961 2.807977 7.396917 0.000000 2.631520 4.144382 1.107462 4.896076 2.155611 2.192919 4.013132 6.343626 2.804583 7.398400 1.778596 0.000000 2.639945 8.677231 4.900920 1.107243 4.020000 6.344176 2.158771 2.187736 7.390724 2.810804 4.700975 5.027069 0.000000 2.640632 8.678942 4.902274 1.107237 4.020699 6.345718 2.158801 2.187725 7.391271 2.810074 5.027331 4.703649 1.777246 0.000000 2.124823 5.108446 2.189282 4.100391 1.114711 2.812120 2.702316 5.165645 4.233157 6.545413 3.091743 2.521184 4.611091 4.250450 0.000000 2.124899 5.107964 2.189289 4.099840 1.114702 2.811404 2.701662 5.164469 4.234977 6.544712 2.521636 3.091839 4.249818 4.611245 1.800107 0.000000 4.139173 2.618481 2.191570 6.477252 2.800339 1.107429 5.154696 7.689206 2.154022 9.011021 3.110716 2.553245 6.765955 6.530045 2.602064 3.156186 0.000000 4.141033 2.615498 2.191550 6.478930 2.804022 1.107418 5.157646 7.691339 2.153666 9.012572 2.549983 3.110779 6.529057 6.768985 3.163137 2.605304 1.780078 0.000000 2.124542 7.531838 4.097610 2.189534 2.700139 5.155388 1.114906 2.822176 6.522974 4.256699 4.603073 4.241946 3.094366 2.524744 2.479961 3.063718 5.078575 5.388498 0.000000 2.124592 7.530713 4.096974 2.189564 2.699863 5.154324 1.114899 2.821523 6.523334 4.256749 4.240495 4.603415 2.525321 3.094419 3.064350 2.478939 5.383008 5.080518 1.800245 0.000000 4.132167 10.072191 6.466714 2.182687 5.145325 7.671882 2.791649 1.109387 8.982532 2.180842 6.749572 6.513244 3.100889 2.541848 5.071143 5.375580 7.662539 7.868578 2.594627 3.149952 0.000000 4.132163 10.071374 6.466194 2.182684 5.145479 7.671270 2.792321 1.109388 8.982613 2.180866 6.510708 6.750683 2.541261 3.100882 5.377591 5.070078 7.865140 7.664100 3.152086 2.594629 1.775776 0.000000 5.112089 2.139005 2.801635 7.461752 4.224253 2.178365 6.476614 8.900775 1.112317 9.981489 2.598181 3.150359 7.294765 7.510890 4.786189 4.437609 3.082874 2.509630 6.884029 6.645510 9.224802 9.050286 0.000000 5.113654 2.138956 2.804377 7.463615 4.223826 2.178476 6.476916 8.901958 1.112298 9.983552 3.159952 2.597520 7.513789 7.297214 4.432209 4.787400 2.508114 3.082629 6.643419 6.884651 9.050218 9.226019 1.802690 0.000000 5.148265 11.285564 7.494058 2.833918 6.511752 8.929564 4.257944 2.197228 10.000207 1.106204 7.533960 7.321356 3.171620 2.622665 6.683196 6.919236 9.095920 9.270272 4.472460 4.818976 2.545646 3.106918 10.068631 9.910015 0.000000 5.146898 11.283457 7.492145 2.832656 6.510737 8.927733 4.257521 2.197159 9.998763 1.106222 7.317940 7.532884 2.622050 3.168587 6.918934 6.682452 9.267003 9.095263 4.818564 4.473309 3.106885 2.546568 9.906485 10.070050 1.785236 0.000000 5.943999 12.120106 8.366659 3.534451 7.184955 9.713138 4.756707 2.203481 10.919451 1.105390 8.393205 8.395168 3.826849 3.826964 7.345366 7.344023 9.873364 9.874936 4.948796 4.948049 2.528259 2.527303 10.978366 10.980237 1.787787 1.787783 0.000000 6.979882 0.990396 4.561072 9.402879 5.826569 3.287572 8.247906 10.774983 2.030621 11.967111 4.775476 4.773582 9.406116 9.407146 6.009093 6.009970 3.532524 3.530632 8.409889 8.409655 10.926282 10.925986 2.412540 2.411663 12.020980 12.019232 12.922716 0.000000 C8H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,4,6,3,9,7,5,2,1/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3;s1s4;s4;s2s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.6756445 0.2607025 0.2564051 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= 4656 NPrTT= 22842 LenC2= 4088 LenP2D= 13593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.68D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 129 129 129 129 129 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.197932579996 -465.267619760865 -0.069687180869 -465.446408366208 -0.178788605343 -465.452423577459 -0.006015211251 -465.456426661681 -0.004003084222 -465.456491714889 -0.000065053209 -465.456495696909 -0.000003982019 -465.456720333310 -0.000224636401 -465.456720422017 -0.000000088707 -465.456720423577 -0.000000001561 -465.456720431840 -0.000000008263 -465.456720432112 -0.000000000272 -465.456720432175 -0.000000000063 -465.456720432175 0.000000000000 -465.456720432 14 4.630426453228e+02 -2.125158985323e+03 6.769065506791e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692357. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 8.45D+01 2.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 7.60D+00 5.19D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 1.82D-02 2.10D-02. 82 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 2.51D-06 2.18D-04. 30 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 1.12D-10 1.16D-06. 2 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 6.76D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 366 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.787 0.465 83.792 -0.005 -0.009 77.046 152.513 -0.301 136.922 0.005 -0.021 128.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657S 2017-04-27T02:03:06.000+02:00 -18.75380 -18.75038 -9.94018 -9.93449 -9.93292 -9.89149 -9.89042 -9.89007 -9.88504 -9.87991 -0.92008 -0.91823 -0.72288 -0.70873 -0.65892 -0.62620 -0.56322 -0.53928 -0.52161 -0.51227 -0.44897 -0.43492 -0.42217 -0.42098 -0.39625 -0.38557 -0.36975 -0.36393 -0.34087 -0.32903 -0.32072 -0.30928 -0.30665 -0.29015 -0.28320 -0.28274 -0.27607 -0.26998 -0.25595 -0.21300 -0.19503 0.04015 0.05937 0.08764 0.09025 0.09506 0.09855 0.12183 0.13302 0.13924 0.14482 0.15022 0.15551 0.15864 0.16733 0.17318 0.17748 0.17878 0.18458 0.19657 0.20279 0.21010 0.21263 0.22505 0.23115 0.24398 0.24490 0.26068 0.26418 0.27245 0.28474 0.29055 0.29998 0.30040 0.31507 0.32075 0.32804 0.33201 0.35820 0.37369 0.37373 0.39286 0.41074 0.42274 0.43592 0.46532 0.48441 0.49071 0.49646 0.51055 0.51825 0.61821 0.65440 0.72080 0.77273 0.84344 0.85205 0.87822 0.88355 0.88944 0.90882 0.93145 0.94921 0.97424 0.98577 0.98711 0.99462 0.99697 1.03213 1.03548 1.08468 1.09118 1.10368 1.12054 1.13951 1.14971 1.16827 1.16841 1.18461 1.20291 1.22067 1.25428 1.36642 1.43677 1.65658 1.77868 22.47033 22.50476 22.55721 22.58476 22.62383 22.64409 22.66064 22.67556 41.48615 41.55433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 H H -0.273018 -0.453690 -0.391801 -0.371532 -0.246057 -0.357329 -0.242262 -0.346189 -0.333405 -0.686934 0.206608 0.206369 0.205206 0.205173 0.181443 0.181430 0.209931 0.210188 0.177510 0.177496 0.191628 0.191660 0.188832 0.188878 0.211502 0.211486 0.215142 0.341735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.273018 -0.111956 0.021176 0.038847 0.116816 0.062791 0.112744 0.037099 0.044305 -0.048803 0.00000 7.37071582e-02 -1.52722505e-01 4.23337948e-03 1.29787497e+02 4.65146971e-01 8.37924772e+01 -5.33601015e-03 -8.92268226e-03 7.70460178e+01 -0.0007 -0.0001 0.0006 6.9333 7.9126 25.8923 32.7584 52.8171 52.9453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4075 52.4698 52.8897 77.1353 99.1250 120.0377 133.3169 133.6696 151.0454 224.7627 231.7630 242.2422 274.8421 361.0723 396.8400 476.6460 515.0016 741.6636 767.4944 806.5671 818.3031 886.4370 925.7104 929.8758 939.6678 965.7807 1008.4598 1027.8715 1055.5500 1069.1667 1080.5443 1092.4337 1127.3569 1131.9658 1150.2924 1172.0839 1211.2675 1212.8769 1247.4490 1265.8235 1271.0375 1274.9792 1276.7955 1282.8652 1287.9083 1335.4808 1347.8831 1364.0630 1391.9752 1410.8114 1418.1974 1468.7847 1471.4592 1472.2299 1476.0063 1477.8124 1480.8704 1487.0690 1490.9059 1496.4204 2898.1273 2909.6512 2930.2568 2947.2765 2949.7594 2965.6421 2975.2357 2977.4116 2985.6681 2991.5858 2994.4469 3008.4361 3035.4686 3054.0432 3064.6616 3073.4568 3074.2741 3565.9786 4.5157 1.6304 4.1117 3.4089 1.8174 2.8116 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