Gaussian 09 GINC-KIMIK2120 CBGUSER 000151500 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.13809999999995 0 1 AuxInfo=1/0/N:10,11,9,7,5,6,8,3,4,2,1/E:(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22218.inp" -scrdir="/scratch/" chk=000151500.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151500 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 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 2 3 4 8 11 6 7 12 13 8 14 15 9 16 17 18 19 10 20 21 22 23 24 25 26 27 1.635 1.4519 1.4519 1.7648 1.4193 1.5284 1.5296 1.0968 1.0968 1.5211 1.097 1.0968 1.5284 1.0969 1.0968 1.0945 1.0951 1.5204 1.0961 1.0962 1.0947 1.0945 1.0948 1.0936 1.0935 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 6 6 18 7 7 7 10 10 20 9 9 9 22 22 23 2 2 2 25 25 26 1 1 1 1 1 1 2 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 3 4 8 4 8 8 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.159 109.1729 97.0916 121.5777 108.5304 108.5294 119.0872 111.3302 109.6349 109.5108 109.6491 109.4716 107.1501 111.2921 109.6074 109.5485 109.8454 109.8239 106.6105 111.3305 109.6739 109.4868 109.471 109.6607 107.1231 111.357 107.6362 107.4082 111.1745 110.2014 108.9369 111.4897 109.8713 109.8655 109.2112 109.0774 107.2237 110.9974 110.2581 111.0086 108.0873 108.3101 108.0732 110.171 110.1751 108.5955 110.003 108.9317 108.9273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 7 7 7 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 2 2 2 8 8 8 8 8 8 8 8 8 11 11 11 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 11 11 11 6 18 19 6 18 19 6 18 19 25 26 27 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 18 19 1 18 19 1 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 67.5296 -67.5202 -179.9967 -172.9898 64.918 -52.2471 -60.0039 177.9039 60.7388 74.0095 -48.0827 -165.2478 60.7723 -60.7762 179.9995 -178.4345 59.856 -56.792 60.0595 -61.65 -178.298 -57.2353 -178.9448 64.4072 178.6428 57.3343 -59.9364 -59.8595 178.832 61.5613 57.4206 -63.8878 178.8414 -179.168 -59.1459 61.7425 -57.597 62.4251 -176.6865 59.3499 179.372 -59.7396 178.623 -60.1574 57.5761 -59.9502 61.2694 179.0029 57.3036 178.5232 -63.7433 60.2034 179.9479 -60.3182 -61.3998 58.3446 178.0786 -178.291 -58.5466 61.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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= 5253 NPrTT= 25478 LenC2= 4671 LenP2D= 15152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.99D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00161 0.00277 0.00370 0.00392 0.00418 0.00490 0.01475 0.03511 0.03582 0.03606 0.03778 0.04128 0.04323 0.04775 0.04854 0.04878 0.04927 0.05556 0.05600 0.05926 0.08030 0.08232 0.08278 0.08375 0.08439 0.09038 0.10019 0.10857 0.10953 0.11710 0.11970 0.12131 0.12236 0.12251 0.15240 0.15867 0.15982 0.16000 0.16016 0.16172 0.16525 0.17831 0.19040 0.21431 0.21556 0.21906 0.21923 0.22169 0.23188 0.27065 0.29347 0.29602 0.29762 0.30034 0.31342 0.34005 0.34022 0.34030 0.34035 0.34042 0.34085 0.34108 0.34150 0.34222 0.34267 0.34273 0.34306 0.34356 0.34386 0.34463 0.36001 0.40049 0.54628 0.94759 RFO step: Lambda=-2.17524193D-08. 1 2 3 0.00146916 0.00000419 0.00000000 0.00000205 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.55837 3.05970 3.06846 3.64572 2.78854 2.93128 2.92234 2.09610 2.09596 2.88675 2.09178 2.09098 2.92122 2.09650 2.09659 2.08105 2.08222 2.91779 2.09571 2.09594 2.09048 2.08865 2.09048 2.09063 2.08744 2.08476 1.93542 1.88747 1.64246 2.08201 1.92179 1.94423 1.96456 1.95275 1.91663 1.91321 1.90748 1.90919 1.86236 1.93031 1.91006 1.91205 1.92075 1.91535 1.87446 1.97136 1.90934 1.90816 1.90808 1.90664 1.85675 1.92116 1.79152 1.79134 2.00458 1.99155 1.94011 1.96678 1.90694 1.90643 1.91200 1.91215 1.85625 1.93769 1.94470 1.93740 1.88135 1.87863 1.88135 1.93814 1.94276 1.81826 1.92796 1.91296 1.92089 1.52676 -0.78655 -2.77807 -2.91371 1.22751 -0.78715 -0.92374 -3.06570 1.20282 1.42672 -0.71525 -2.72991 0.82007 -1.33577 2.87792 3.11959 1.00071 -1.05015 0.99826 -1.12063 3.11171 -1.04245 3.12185 1.07100 3.13370 1.00418 -1.02268 -1.02289 3.13078 1.10392 1.01024 -1.11928 3.13705 3.09772 -1.17442 1.09492 -1.07291 0.93813 -3.07572 0.98623 2.99728 -1.01657 3.13445 -1.01903 1.00491 -1.01852 1.11119 3.13513 1.00678 3.13649 -1.12276 1.04656 -3.13940 -1.04236 -1.08029 1.01694 3.11398 -3.11032 -1.01309 1.08395 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00005 -0.00014 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00021 -0.00016 -0.00007 0.00009 -0.00006 0.00005 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00007 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00003 0.00004 0.00002 -0.00001 -0.00359 -0.00365 -0.00357 -0.00201 -0.00196 -0.00197 -0.00207 -0.00202 -0.00203 -0.00216 -0.00210 -0.00211 0.00190 0.00191 0.00193 0.00025 0.00032 0.00028 0.00026 0.00033 0.00028 0.00027 0.00034 0.00030 -0.00017 -0.00014 -0.00014 -0.00019 -0.00016 -0.00016 -0.00021 -0.00019 -0.00019 0.00057 0.00056 0.00050 0.00057 0.00056 0.00049 0.00056 0.00054 0.00048 -0.00014 -0.00014 -0.00015 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 -0.00018 -0.00022 -0.00022 -0.00021 -0.00021 -0.00022 -0.00021 -0.00020 -0.00021 -0.00020 -0.00016 0.00003 0.00003 -0.00012 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00015 0.00005 0.00003 -0.00002 -0.00014 -0.00006 0.00009 -0.00005 -0.00003 -0.00004 0.00007 0.00002 0.00004 0.00003 -0.00006 -0.00005 0.00008 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00015 0.00007 0.00002 0.00008 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00006 0.00005 -0.00004 0.00002 -0.00006 -0.00003 -0.00076 -0.00089 -0.00086 0.00018 0.00012 0.00013 0.00033 0.00027 0.00028 0.00012 0.00006 0.00007 -0.00073 -0.00083 -0.00080 0.00037 0.00030 0.00032 0.00033 0.00026 0.00028 0.00033 0.00025 0.00028 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 -0.00014 -0.00005 -0.00004 -0.00004 0.00011 0.00014 0.00017 0.00011 0.00014 0.00017 0.00017 0.00020 0.00023 -0.00009 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00010 -0.00008 -0.00020 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 -0.00022 -0.00023 -0.00022 -0.00024 0.00006 -0.00001 -0.00026 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00026 -0.00012 -0.00009 -0.00005 -0.00012 0.00014 -0.00002 -0.00006 -0.00001 0.00007 0.00000 0.00002 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00014 0.00008 0.00008 0.00003 0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00006 -0.00005 -0.00004 -0.00434 -0.00454 -0.00442 -0.00184 -0.00184 -0.00184 -0.00175 -0.00175 -0.00175 -0.00204 -0.00204 -0.00204 0.00117 0.00108 0.00114 0.00062 0.00062 0.00060 0.00059 0.00059 0.00057 0.00060 0.00060 0.00058 -0.00029 -0.00025 -0.00026 -0.00033 -0.00029 -0.00030 -0.00026 -0.00023 -0.00023 0.00068 0.00070 0.00067 0.00067 0.00069 0.00066 0.00072 0.00074 0.00071 -0.00023 -0.00023 -0.00023 -0.00026 -0.00027 -0.00026 -0.00026 -0.00027 -0.00026 -0.00042 -0.00044 -0.00042 -0.00041 -0.00043 -0.00040 -0.00042 -0.00044 -0.00041 3.55813 3.05976 3.06844 3.64546 2.78856 2.93127 2.92233 2.09610 2.09596 2.88674 2.09179 2.09099 2.92121 2.09651 2.09659 2.08105 2.08221 2.91778 2.09572 2.09594 2.09048 2.08865 2.09048 2.09063 2.08745 2.08475 1.93556 1.88773 1.64233 2.08192 1.92174 1.94412 1.96471 1.95273 1.91657 1.91321 1.90754 1.90919 1.86238 1.93033 1.91004 1.91201 1.92076 1.91534 1.87450 1.97135 1.90933 1.90818 1.90806 1.90665 1.85675 1.92102 1.79160 1.79142 2.00460 1.99156 1.94006 1.96675 1.90694 1.90645 1.91201 1.91216 1.85624 1.93767 1.94469 1.93740 1.88136 1.87863 1.88138 1.93818 1.94274 1.81825 1.92802 1.91291 1.92085 1.52242 -0.79109 -2.78249 -2.91555 1.22567 -0.78899 -0.92548 -3.06745 1.20107 1.42468 -0.71729 -2.73195 0.82124 -1.33469 2.87905 3.12021 1.00132 -1.04955 0.99885 -1.12004 3.11227 -1.04185 3.12244 1.07157 3.13341 1.00393 -1.02293 -1.02322 3.13049 1.10362 1.00997 -1.11951 3.13682 3.09840 -1.17372 1.09559 -1.07224 0.93883 -3.07506 0.98696 2.99802 -1.01586 3.13422 -1.01927 1.00468 -1.01877 1.11092 3.13487 1.00652 3.13622 -1.12302 1.04613 -3.13983 -1.04278 -1.08070 1.01651 3.11357 -3.11074 -1.01352 1.08353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.006662 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.946264e-09 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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 2 3 4 8 11 6 7 12 13 8 14 15 9 16 17 18 19 10 20 21 22 23 24 25 26 27 1.883 1.6191 1.6238 1.9292 1.4756 1.5512 1.5464 1.1092 1.1091 1.5276 1.1069 1.1065 1.5458 1.1094 1.1095 1.1012 1.1019 1.544 1.109 1.1091 1.1062 1.1053 1.1062 1.1063 1.1046 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 6 6 18 7 7 7 10 10 20 9 9 9 22 22 23 2 2 2 25 25 26 1 1 1 1 1 1 2 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 3 4 8 4 8 8 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.8912 108.1441 94.1058 119.2904 110.1104 111.3964 112.5613 111.8841 109.8149 109.6191 109.2904 109.3885 106.7053 110.5988 109.4384 109.5523 110.0511 109.7415 107.3986 112.9504 109.3972 109.3294 109.3251 109.2422 106.3839 110.0746 102.6466 102.6364 114.8537 114.1072 111.1598 112.6884 109.2596 109.2305 109.5494 109.5581 106.3551 111.0213 111.4233 111.0046 107.7934 107.6374 107.7936 111.0472 111.3117 104.1785 110.4641 109.6045 110.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 7 7 7 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 2 2 2 8 8 8 8 8 8 8 8 8 11 11 11 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 11 11 11 6 18 19 6 18 19 6 18 19 25 26 27 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 18 19 1 18 19 1 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 87.4768 -45.0661 -159.1717 -166.9431 70.3313 -45.1003 -52.9262 -175.6517 68.9166 81.7449 -40.9806 -156.4123 46.9864 -76.5338 164.8926 178.7393 57.3362 -60.169 57.1958 -64.2073 178.2876 -59.7282 178.8687 61.3635 179.5475 57.5353 -58.5951 -58.6074 179.3804 63.25 57.8822 -64.13 179.7396 177.4864 -67.2891 62.7341 -61.4734 53.7512 -176.2257 56.5069 171.7315 -58.2454 179.5907 -58.3862 57.5771 -58.3566 63.6665 179.6298 57.6843 179.7074 -64.3293 59.9634 -179.8742 -59.7228 -61.896 58.2664 178.4178 -178.2081 -58.0457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.13809999999995 AuxInfo=1/0/N:10,11,9,7,5,6,8,3,4,2,1/E:(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634969 0.000000 1.451935 2.517817 0.000000 1.451930 2.518029 2.534572 0.000000 4.098985 5.058956 4.534500 4.618648 0.000000 2.717199 3.943956 3.111459 3.249083 1.528413 0.000000 5.240699 6.407084 5.448693 5.615505 1.529572 2.525146 0.000000 1.764759 2.549493 2.617467 2.617448 2.517558 1.521072 3.876866 0.000000 6.576649 7.579016 6.845335 6.983417 2.525114 3.883786 1.528369 5.042150 0.000000 7.760185 8.898693 7.898472 8.074191 3.878156 5.045047 2.519910 6.357446 1.520374 0.000000 2.635061 1.419259 3.157068 3.157245 6.440812 5.236662 7.740068 3.926197 8.961993 10.248217 0.000000 4.396909 5.194111 5.126172 4.710595 1.096805 2.160007 2.161208 2.759238 2.764181 4.166593 6.586639 0.000000 4.390362 5.104880 4.701772 5.182838 1.096834 2.158445 2.158961 2.734901 2.742035 4.165152 6.498984 1.765080 0.000000 2.894931 4.302294 3.413405 2.912429 2.159807 1.097007 2.763318 2.156392 4.186700 5.174906 5.483663 2.500371 3.064916 0.000000 2.909765 4.228046 2.753266 3.640663 2.158900 1.096800 2.737967 2.155963 4.155349 5.148083 5.409622 3.065199 2.515827 1.759060 0.000000 5.325733 6.566256 5.234731 5.835782 2.161583 2.744534 1.096884 4.152448 2.157935 2.759129 7.837423 3.067468 2.514719 3.081421 2.499432 0.000000 5.350615 6.649328 5.641892 5.443592 2.159135 2.762343 1.096807 4.179368 2.160300 2.741053 7.926205 2.499147 3.064144 2.546400 3.072908 1.764815 0.000000 2.341537 2.750885 3.520741 2.758051 2.772513 2.171262 4.201763 1.094530 5.201396 6.576666 4.109138 2.562018 3.078120 2.523925 3.073933 4.718655 4.405482 0.000000 2.338771 2.629014 2.846530 3.505846 2.778776 2.159440 4.183104 1.095056 5.183043 6.556914 4.001133 3.136734 2.542781 3.065701 2.492046 4.348209 4.726011 1.781875 0.000000 6.767344 7.619710 6.954555 7.375386 2.769379 4.177950 2.162490 5.165527 1.096149 2.147055 9.011942 3.118555 2.531605 4.722743 4.347563 2.498933 3.067760 5.389182 5.071898 0.000000 6.773368 7.671670 7.257140 7.058236 2.748786 4.178561 2.162464 5.168307 1.096213 2.145390 9.070855 2.533212 3.054050 4.386687 4.695472 3.066183 2.517932 5.093693 5.377320 1.764888 0.000000 7.862221 9.059360 7.797624 8.270337 4.206021 5.199927 2.781344 6.572306 2.168573 1.094713 10.368020 4.733919 4.399101 5.389560 5.068401 2.568987 3.095722 6.958951 6.707645 2.504230 3.064581 0.000000 8.684060 9.733191 8.865585 9.024477 4.678265 5.970150 3.470634 7.193579 2.159154 1.094539 11.109722 4.839470 4.829317 6.151889 6.121901 3.759127 3.747563 7.338071 7.318541 2.473464 2.472748 1.772122 0.000000 7.867748 9.103119 8.070822 7.987742 4.192366 5.200916 2.782455 6.574389 2.168773 1.094792 10.419426 4.367875 4.720323 5.096938 5.372362 3.128111 2.550703 6.730965 6.942325 3.065880 2.501080 1.774823 1.772028 0.000000 2.894330 2.069000 3.581588 2.878764 6.812806 5.545103 8.056584 4.329572 9.326575 10.569045 1.093632 6.872859 7.029337 5.580152 5.799095 8.213528 8.098163 4.377777 4.646027 9.494420 9.377976 10.734171 11.459077 10.630760 0.000000 2.894387 2.068984 2.878677 3.581688 6.772773 5.489055 7.975226 4.329650 9.253960 10.474781 1.093545 7.080019 6.786091 5.777406 5.442318 7.922034 8.193551 4.748772 4.315758 9.267250 9.484723 10.481097 11.371084 10.675030 1.791663 0.000000 3.555410 2.048866 4.110625 4.110850 7.053539 5.990594 8.436632 4.569863 9.559193 10.912128 1.092859 7.123153 7.000313 6.324832 6.221188 8.580617 8.693755 4.620160 4.476535 9.530728 9.611113 11.070103 11.716438 11.139343 1.779300 1.779180 0.000000 3.3319017 0.2815251 0.2775623 -9.93864 -9.91229 -9.90096 -9.89125 -9.88906 -9.87790 -7.93955 -5.95885 -5.95779 -5.95422 -1.11200 -0.98389 -0.97335 -0.77607 -0.73496 -0.70007 -0.66409 -0.60887 -0.55570 -0.53976 -0.52669 -0.50842 -0.46299 -0.46019 -0.43664 -0.42219 -0.41394 -0.39911 -0.39614 -0.37424 -0.36970 -0.35882 -0.34913 -0.32991 -0.32166 -0.30104 -0.29611 -0.28868 -0.28685 -0.28531 -0.27866 -0.26731 -0.26232 -0.24608 -0.02059 0.02302 0.04162 0.07352 0.08060 0.08750 0.09429 0.10374 0.10736 0.12275 0.13426 0.14103 0.14442 0.15242 0.16704 0.16886 0.17427 0.17586 0.18063 0.18769 0.19321 0.20492 0.22027 0.22604 0.23434 0.23569 0.23883 0.24263 0.25360 0.27379 0.28670 0.28840 0.29965 0.30508 0.32480 0.33430 0.34106 0.35331 0.36918 0.40477 0.43473 0.44135 0.45714 0.48218 0.49731 0.51398 0.53977 0.54982 0.55701 0.59073 0.61690 0.62294 0.67103 0.71431 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33777 -18.80350 -18.75815 -18.75766 -9.95642 -9.93864 -9.91229 -9.90096 -9.89125 -9.88906 -9.87790 -7.93955 -5.95885 -5.95779 -5.95422 -1.11200 -0.98389 -0.97335 -0.77607 -0.73496 -0.70007 -0.66409 -0.60887 -0.55570 -0.53976 -0.52669 -0.50842 -0.46299 -0.46019 -0.43664 -0.42219 -0.41394 -0.39911 -0.39614 -0.37424 -0.36970 -0.35882 -0.34913 -0.32991 -0.32166 -0.30104 -0.29611 -0.28868 -0.28685 -0.28531 -0.27866 -0.26731 -0.26232 -0.24608 -0.02059 0.02302 0.04162 0.07352 0.08060 0.08750 0.09429 0.10374 0.10736 0.12275 0.13426 0.14103 0.14442 0.15242 0.16704 0.16886 0.17427 0.17586 0.18063 0.18769 0.19321 0.20492 0.22027 0.22604 0.23434 0.23569 0.23883 0.24263 0.25360 0.27379 0.28670 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2.839536 6.672764 2.198449 1.106232 10.716599 4.812318 4.474577 5.457112 5.190516 2.617043 3.158645 7.146074 6.899552 2.546923 3.108367 0.000000 8.922253 10.058372 9.086741 9.481828 4.774274 6.080865 3.535466 7.303206 2.202792 1.105266 11.443096 4.933857 4.934337 6.236352 6.256632 3.818388 3.812136 7.552002 7.515676 2.529156 2.527960 1.786793 0.000000 8.075632 9.439031 8.250718 8.407570 4.275831 5.292402 2.837397 6.660035 2.198239 1.106235 10.726311 4.461730 4.809051 5.162211 5.493370 3.164813 2.607523 6.894808 7.110184 3.108073 2.548239 1.785800 1.786798 0.000000 2.894201 2.138691 3.907237 2.641575 6.828883 5.568998 8.103954 4.335646 9.386636 10.660961 1.106312 6.841563 7.074310 5.602327 5.860819 8.308726 8.116211 4.193610 4.599667 9.568406 9.394911 10.860751 11.559939 10.705462 0.000000 3.163391 2.140681 3.480103 3.641452 7.209481 5.920964 8.466453 4.724673 9.765950 11.027908 1.104627 7.452339 7.244737 6.188444 5.912153 8.465876 8.648434 4.950487 4.660715 9.792645 9.944135 11.071230 11.937108 11.204321 1.816216 0.000000 3.721786 2.047451 4.604659 4.095703 7.237913 6.185354 8.658864 4.747110 9.797195 11.185197 1.103208 7.239119 7.218813 6.506969 6.452632 8.861621 8.880301 4.628150 4.599861 9.785430 9.794234 11.384282 11.999971 11.390416 1.805550 1.809202 0.000000 2.7167684 0.2624815 0.2572283 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= 147 147 147 147 147 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 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 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 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= 5253 NPrTT= 25478 LenC2= 4611 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.07D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -898.537115699244 -898.584371739426 -0.047256040182 -898.966587750651 -0.382216011226 -898.955531327482 0.011056423169 -899.096719184412 -0.141187856930 -899.117008372695 -0.020289188283 -899.118700825464 -0.001692452769 -899.118774791432 -0.000073965968 -899.118792174057 -0.000017382625 -899.118793994079 -0.000001820022 -899.118596462460 0.000197531619 -899.118596654097 -0.000000191637 -899.118596636406 0.000000017691 -899.118596669225 -0.000000032819 -899.118596673674 -0.000000004449 -899.118596673765 -0.000000000090 -899.118596673809 -0.000000000045 -899.118596673832 -0.000000000023 -899.118596674 18 8.975061230031e+02 -3.666013117203e+03 1.094343914514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.57173974e-01 -1.18007468e+00 -3.01453515e-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 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048755113 -0.085099287 0.002311348 0.026493103 -0.080521617 -0.002746614 0.006555718 0.093742098 -0.150540724 0.024189630 0.090325135 0.151250356 0.002935540 0.004975028 -0.000802693 0.001922819 0.004144813 0.000352837 0.001354461 -0.008448886 0.001103965 -0.037603662 -0.032568422 0.000208985 -0.000329073 0.004644509 0.000002854 -0.006261898 -0.001529967 -0.000108626 0.026250827 0.008316360 -0.001224043 -0.000794127 -0.004453320 0.006404116 -0.000501189 -0.005946327 -0.005379549 -0.000420998 0.004485190 0.005483849 0.000242717 0.003043455 -0.005842282 0.000193037 0.004478622 -0.006183975 -0.000488207 0.005642069 0.005174249 0.002478110 -0.001944285 0.004464864 0.002420074 -0.003102586 -0.003620914 0.001345082 -0.006006880 -0.005111817 0.001210922 -0.005174944 0.006132391 -0.000876434 0.004457538 -0.005705627 -0.007754758 -0.001849491 -0.000006648 -0.000958301 0.005212538 0.004811719 0.004901133 0.004508677 0.006048719 0.004124718 0.004649216 -0.006525569 -0.001874130 -0.005979235 0.000048828 0.151250356 0.032251511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.195727957443 -899.195898946805 -0.000170989362 -899.195891325219 0.000007621586 -899.195900697413 -0.000009372194 -899.196024712442 -0.000124015029 -899.196021507320 0.000003205123 -899.196025006199 -0.000003498879 -899.196025006192 0.000000000008 -899.196025032460 -0.000000026268 -899.196025063118 -0.000000030658 -899.196025063318 -0.000000000200 -899.196025063414 -0.000000000095 -899.196025063424 -0.000000000010 -899.196025063 13 8.956545225087e+02 -3.582299320311e+03 1.054158858170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302219 -18.801432 -18.778958 -18.778080 -9.966620 -9.947910 -9.925257 -9.913958 -9.901766 -9.899033 -9.886863 -7.893528 -5.913340 -5.912170 -5.910293 -0.991151 -0.915585 -0.890624 -0.763560 -0.724259 -0.682062 -0.641027 -0.605199 -0.569264 -0.547336 -0.526071 -0.470547 -0.460948 -0.441226 -0.427161 -0.408960 -0.402042 -0.395496 -0.389114 -0.377050 -0.367520 -0.362948 -0.338523 -0.335308 -0.325860 -0.306079 -0.298684 -0.291767 -0.287341 -0.264064 -0.258078 -0.251705 -0.250745 -0.236429 -0.117624 -0.060312 -0.009927 0.017697 0.055717 0.071105 0.078811 0.088307 0.098878 0.121380 0.124447 0.129879 0.136444 0.143372 0.154734 0.160508 0.166522 0.169969 0.173006 0.176160 0.178593 0.190672 0.200721 0.212263 0.226147 0.232558 0.237686 0.242378 0.248622 0.269334 0.272616 0.280052 0.292038 0.295415 0.306554 0.322384 0.331095 0.345470 0.360161 0.401363 0.418729 0.426742 0.432627 0.476419 0.483192 0.501299 0.516879 0.530255 0.546077 0.601264 0.622884 0.638898 0.674065 0.697595 0.732993 0.742471 0.759604 0.791260 0.833782 0.852839 0.865758 0.884282 0.928858 0.932137 0.953556 0.971439 0.981939 0.988392 0.998532 1.016084 1.065755 1.075625 1.076574 1.077860 1.100915 1.120885 1.131003 1.141257 1.167657 1.208598 1.218186 1.316360 1.368008 1.425367 1.462764 1.631388 5.058888 5.070069 5.157758 7.265550 22.464221 22.488257 22.539869 22.585454 22.624285 22.650333 22.661888 41.394811 41.406645 41.465346 191.489618 121.098176 29.119061 29.119005 29.118788 15.954828 15.958970 15.957479 15.958253 15.958309 15.958876 15.957683 18.406605 17.469349 17.474582 17.476431 2.576782 2.694631 2.876453 1.464529 1.474962 1.706941 1.723321 1.673665 2.235077 1.376174 1.259214 1.723114 1.044066 2.015918 1.200030 1.537162 1.173089 1.423107 1.407320 1.242952 1.389637 1.169334 2.029376 1.139022 1.198905 1.070120 1.278939 1.372114 1.029067 2.272177 2.202614 2.174636 2.292497 2.393920 3.368157 2.935932 2.764338 2.902366 1.620779 0.950239 1.147866 1.198474 1.133430 1.256238 1.262882 1.127465 1.086095 1.022791 1.270920 1.205209 1.162438 0.927875 1.261382 1.054913 1.154198 1.239815 1.401114 1.412817 1.651646 1.318231 1.392491 1.437651 1.392788 1.184414 1.329885 1.342396 1.152759 1.294834 2.213125 1.956684 1.495894 1.593752 1.581323 1.491316 2.417917 2.422034 2.582730 2.664878 1.545781 2.482794 2.560927 2.435263 1.924734 2.395253 2.471941 2.285506 2.530583 2.450367 2.665365 2.703091 2.727534 2.644973 2.909836 2.974589 2.992012 2.820181 3.107072 3.087496 2.873217 2.960962 2.546430 3.093233 3.012302 2.917567 2.571007 2.618598 2.599748 2.572221 2.753369 2.581654 2.606266 2.572215 2.556330 2.610157 2.890788 2.877721 4.641808 4.763358 2.916518 4.887952 13.864331 13.866937 13.803353 29.690821 57.414656 57.391169 57.411848 57.406094 57.392405 57.379590 57.370486 105.856788 105.856454 105.850094 495.247626 8.956545225087D+02 PT1691.700S Sat Sep 2 17:23:08 2017 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 S O O O C C C C C C C H H H H H H H H H H H H H H H H 1.201763 -0.439598 -0.555900 -0.550507 -0.362256 -0.351190 -0.360879 -0.649538 -0.368059 -0.699772 -0.497553 0.203204 0.198395 0.237375 0.242610 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74111 1.22727 0.97866 1.00472 1.16863 0.54715 1.79767 1.79571 1.79587 0.21019 0.20963 0.20809 0.69356 0.67647 0.69736 0.54418 0.42474 0.25028 1.13270 0.85908 0.96692 0.94615 0.97085 1.01354 1.32165 0.25631 0.41417 0.52060 1.13289 0.85887 0.98266 1.01837 1.20284 1.10886 0.94195 0.49949 0.42612 0.34772 1.13288 0.85889 0.98145 1.01872 1.18258 1.15941 0.91227 0.49500 0.45488 0.33502 1.17432 0.81423 0.72475 0.62605 0.84506 0.88132 0.92297 0.04294 0.13581 0.19606 1.17426 0.81425 0.72268 0.62812 0.83147 0.89058 0.94878 0.01579 0.12048 0.17680 1.17431 0.81424 0.72534 0.61537 0.85218 0.87843 0.92025 0.03714 0.13315 0.19954 1.17443 0.81399 0.73381 0.77422 0.77550 0.86258 0.97489 0.07431 0.13856 0.28740 1.17431 0.81429 0.72454 0.60862 0.85129 0.88041 0.91837 0.04816 0.14104 0.19419 1.17426 0.81437 0.72485 0.68576 0.88314 0.89918 0.91814 0.16669 0.19528 0.23033 1.17436 0.81443 0.75003 0.66937 0.69829 0.96729 0.96733 0.04808 0.19966 0.20036 0.51298 0.28745 0.51278 0.28690 0.51010 0.26075 0.50818 0.25094 0.51296 0.28973 0.51300 0.29169 0.50484 0.20905 0.50396 0.20523 0.51396 0.28866 0.51395 0.28957 0.51067 0.27706 0.51107 0.27014 0.51069 0.27757 0.50705 0.24243 0.51197 0.25114 0.50803 0.24860 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 S O O O C C C C C C C H H H H H H H H H H H H H H H H 1.028704 -0.401962 -0.519770 -0.531104 -0.363482 -0.323217 -0.349962 -0.609689 -0.355219 -0.692006 -0.489202 0.199567 0.200323 0.229156 0.240882 0.197318 0.195313 0.286110 0.290802 0.197383 0.196475 0.212273 0.218789 0.211742 0.250513 0.236896 0.243368 0.00000 -9.18106826e-01 -1.25564028e+00 2.52660206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3336 -3.1915 0.6422 4.0055 -67.9040 -81.9136 -82.1274 -7.8030 0.9008 -0.0742 9.4110 -4.5986 -4.8124 -7.8030 0.9008 -0.0742 47.7857 -18.1534 13.9447 -21.6669 -31.1565 3.8548 -26.5015 -12.8346 6.2418 -3.1865 -4559.9833 -380.5504 -269.4370 -101.9906 17.0427 -40.2875 9.7303 30.2179 7.2206 -936.5965 -925.1372 -111.5407 -12.4009 13.1308 -28.1920 0 -899.1960251 8.572E-9 1.149E-5 6.9968645,-3.418933,-3.5779315,-5.8013635,0.6697526,-0.0551756 C01 [X(C7H16O3S1)] -0.9181068 -1.2556403 0.2526602 @ -0.000006511 -0.000035302 -0.000006028 0.000000932 0.000015459 0.000007593 -0.000022840 0.000027914 0.000013885 -0.000002298 -0.000009507 0.000038872 -0.000015993 -0.000008387 -0.000005138 0.000022864 0.000009907 0.000000284 0.000001613 0.000002280 0.000002842 0.000016837 0.000031039 -0.000007388 0.000000052 -0.000003231 -0.000008700 -0.000001669 0.000000237 0.000005888 -0.000008322 0.000000947 -0.000021110 0.000004937 -0.000009107 -0.000008638 0.000003418 0.000008187 -0.000013205 -0.000002460 -0.000010238 0.000016948 -0.000001798 0.000006537 0.000003544 0.000000730 0.000009752 0.000006804 -0.000002228 -0.000008736 0.000010603 0.000003987 -0.000019023 -0.000015003 -0.000003229 0.000002684 -0.000010739 0.000000050 0.000004314 -0.000014131 0.000000997 -0.000012685 -0.000010519 0.000002302 0.000009579 0.000006861 0.000001088 -0.000004802 -0.000007259 -0.000000257 -0.000011621 0.000010904 0.000002080 -0.000003224 0.000007122 0.000002798 0.000004135 -0.000001536 0.000002920 0.000002896 -0.000002756 164.13809999999995 AuxInfo=1/0/N:10,11,9,7,5,6,8,3,4,2,1/E:(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000151500 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.13809999999995 0 1 AuxInfo=1/0/N:10,11,9,7,5,6,8,3,4,2,1/E:(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23990.inp" -scrdir="/scratch/" chk=000151500-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151500 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 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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| 0.000069 0.000024 0.044094 0.017229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.973787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.2899279827 150 340 150 49 49 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 0 164.13809999999995 AuxInfo=1/0/N:10,11,9,7,5,6,8,3,4,2,1/E:(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.883011 0.000000 1.619122 2.888195 0.000000 1.623756 2.843695 2.798322 0.000000 4.258159 5.292166 4.732786 5.007272 0.000000 2.842297 4.187629 3.286617 3.605441 1.551168 0.000000 5.404835 6.673241 5.616257 6.008927 1.546433 2.566275 0.000000 1.929231 2.790674 2.914018 2.940099 2.531211 1.527604 3.912693 0.000000 6.779430 7.860952 7.053399 7.408473 2.577868 3.954047 1.545845 5.109028 0.000000 7.974509 9.212929 8.090943 8.510699 3.955506 5.138133 2.571954 6.448482 1.544026 0.000000 2.802744 1.475631 3.622649 3.162057 6.671868 5.469598 8.008754 4.141935 9.249487 10.569373 0.000000 4.574299 5.434251 5.364407 5.104765 1.109206 2.191561 2.180625 2.755206 2.810382 4.244985 6.771433 0.000000 4.552114 5.295215 4.904826 5.572568 1.109133 2.188981 2.181841 2.772484 2.806183 4.247134 6.747593 1.779828 0.000000 3.027607 4.608333 3.572943 3.275082 2.185000 1.106922 2.785981 2.172178 4.235140 5.242745 5.715781 2.549538 3.100766 0.000000 2.976081 4.412824 2.830153 3.956132 2.186156 1.106497 2.810197 2.167900 4.247396 5.268520 5.659888 3.103186 2.529123 1.783841 0.000000 5.474760 6.825203 5.358813 6.216296 2.182169 2.786608 1.109423 4.208050 2.180719 2.802376 8.146014 3.096216 2.539045 3.096586 2.573554 0.000000 5.498889 6.936129 5.789171 5.808449 2.181323 2.794038 1.109465 4.199109 2.179677 2.795787 8.169308 2.530672 3.096483 2.554793 3.145888 1.776545 0.000000 2.421766 2.938937 3.763109 2.935992 2.901506 2.227201 4.320498 1.101242 5.375814 6.760925 4.161035 2.682049 3.258031 2.543180 3.119672 4.844759 4.479308 0.000000 2.422004 2.673242 3.118969 3.748772 2.854696 2.218709 4.297337 1.101861 5.332097 6.734250 4.143101 3.168094 2.645342 3.120281 2.553972 4.492697 4.818979 1.817374 0.000000 6.968126 7.864645 7.168235 7.802465 2.807919 4.244938 2.179558 5.234384 1.109003 2.181710 9.305825 3.140731 2.579475 4.772391 4.431439 2.532305 3.093962 5.579560 5.224696 0.000000 6.981422 7.953550 7.491087 7.476727 2.801142 4.245122 2.179269 5.220255 1.109123 2.181914 9.318924 2.576628 3.122278 4.436947 4.783220 3.094517 2.535215 5.257588 5.499943 1.775602 0.000000 8.066142 9.365408 7.959446 8.702355 4.281610 5.294239 2.839536 6.672763 2.198448 1.106232 10.716599 4.812317 4.474577 5.457111 5.190515 2.617042 3.158645 7.146073 6.899552 2.546923 3.108367 0.000000 8.922253 10.058372 9.086741 9.481829 4.774274 6.080865 3.535466 7.303206 2.202792 1.105266 11.443097 4.933857 4.934336 6.236352 6.256632 3.818388 3.812136 7.552003 7.515676 2.529157 2.527961 1.786792 0.000000 8.075632 9.439030 8.250718 8.407569 4.275831 5.292401 2.837397 6.660035 2.198239 1.106235 10.726311 4.461730 4.809051 5.162210 5.493370 3.164812 2.607523 6.894808 7.110184 3.108073 2.548239 1.785799 1.786798 0.000000 2.894201 2.138692 3.907237 2.641575 6.828883 5.568998 8.103954 4.335646 9.386636 10.660962 1.106312 6.841563 7.074311 5.602328 5.860819 8.308726 8.116211 4.193610 4.599667 9.568406 9.394911 10.860750 11.559939 10.705462 0.000000 3.163392 2.140682 3.480103 3.641452 7.209481 5.920964 8.466453 4.724674 9.765951 11.027908 1.104627 7.452339 7.244738 6.188444 5.912153 8.465876 8.648434 4.950486 4.660716 9.792645 9.944135 11.071230 11.937109 11.204321 1.816217 0.000000 3.721787 2.047451 4.604659 4.095703 7.237914 6.185354 8.658864 4.747111 9.797196 11.185197 1.103208 7.239119 7.218813 6.506970 6.452632 8.861622 8.880301 4.628150 4.599861 9.785430 9.794234 11.384282 11.999972 11.390416 1.805550 1.809202 0.000000 C7H16O3S 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 0 164.13809999999995 AuxInfo=1/0/N:10,11,9,7,5,6,8,3,4,2,1/E:(8,9)/CRV:8.1,9.1/rA:27SOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s9;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7167689 0.2624815 0.2572283 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= 5253 NPrTT= 25478 LenC2= 4611 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.07D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -898.579969563693 -898.770085011456 -0.190115447764 -898.358333280013 0.411751731444 -898.437809926979 -0.079476646967 -899.128944222851 -0.691134295872 -899.007123397090 0.121820825761 -899.159190460933 -0.152067063844 -899.194023647677 -0.034833186744 -899.195573729477 -0.001550081799 -899.195836905837 -0.000263176361 -899.195848600638 -0.000011694801 -899.195850238407 -0.000001637768 -899.196046524090 -0.000196285683 -899.196046607364 -0.000000083274 -899.196046354631 0.000000252733 -899.196046705350 -0.000000350718 -899.196046711922 -0.000000006572 -899.196046713369 -0.000000001447 -899.196046713540 -0.000000000171 -899.196046713588 -0.000000000048 -899.196046713562 0.000000000026 -899.196046714 21 8.956545502954e+02 -3.582299447627e+03 1.054158922635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943331. IVT= 88456 IEndB= 88456 NGot= 2818572288 MDV= 2754350358 LenX= 2754350358 LenY= 2754327417 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= 11325 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862852. 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= 11325 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= 5.89D-15 1.19D-09 XBig12= 1.94D+02 7.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.89D-15 1.19D-09 XBig12= 2.22D+02 3.83D+00. 81 vectors produced by pass 2 Test12= 5.89D-15 1.19D-09 XBig12= 5.80D-01 1.47D-01. 81 vectors produced by pass 3 Test12= 5.89D-15 1.19D-09 XBig12= 1.44D-04 1.62D-03. 40 vectors produced by pass 4 Test12= 5.89D-15 1.19D-09 XBig12= 9.55D-09 7.76D-06. 4 vectors produced by pass 5 Test12= 5.89D-15 1.19D-09 XBig12= 2.60D-13 7.42D-08. 1 vectors produced by pass 6 Test12= 5.89D-15 1.19D-09 XBig12= 6.85D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.405 -5.644 99.701 -1.345 0.846 95.460 210.498 -18.007 219.095 -9.370 2.860 231.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575.600S Sat Sep 2 17:24:29 2017 -88.30221 -18.80143 -18.77895 -18.77808 -9.96662 -9.94791 -9.92526 -9.91396 -9.90177 -9.89904 -9.88686 -7.89352 -5.91333 -5.91217 -5.91029 -0.99115 -0.91558 -0.89062 -0.76356 -0.72426 -0.68206 -0.64103 -0.60520 -0.56926 -0.54734 -0.52607 -0.47054 -0.46095 -0.44122 -0.42716 -0.40896 -0.40204 -0.39550 -0.38911 -0.37705 -0.36752 -0.36295 -0.33852 -0.33531 -0.32586 -0.30608 -0.29869 -0.29177 -0.28734 -0.26406 -0.25808 -0.25171 -0.25074 -0.23643 -0.11762 -0.06031 -0.00992 0.01771 0.05572 0.07111 0.07881 0.08831 0.09888 0.12138 0.12444 0.12988 0.13644 0.14337 0.15473 0.16051 0.16653 0.16997 0.17301 0.17615 0.17859 0.19067 0.20072 0.21226 0.22615 0.23256 0.23769 0.24238 0.24863 0.26934 0.27263 0.28006 0.29204 0.29542 0.30656 0.32239 0.33110 0.34547 0.36016 0.40136 0.41873 0.42674 0.43263 0.47642 0.48319 0.50130 0.51689 0.53026 0.54609 0.60127 0.62289 0.63890 0.67407 0.69759 0.73299 0.74246 0.75961 0.79126 0.83379 0.85283 0.86577 0.88428 0.92885 0.93214 0.95356 0.97144 0.98194 0.98839 0.99853 1.01609 1.06576 1.07562 1.07657 1.07786 1.10091 1.12088 1.13100 1.14126 1.16765 1.20859 1.21819 1.31635 1.36801 1.42537 1.46276 1.63140 5.05888 5.07006 5.15778 7.26556 22.46422 22.48826 22.53987 22.58545 22.62428 22.65032 22.66188 41.39481 41.40665 41.46535 191.48963 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 S O O O C C C C C C C H H H H H H H H H H H H H H H H 1.028840 -0.402001 -0.519809 -0.531149 -0.363532 -0.323272 -0.350001 -0.609692 -0.355266 -0.691990 -0.489188 0.199592 0.200342 0.229172 0.240903 0.197343 0.195331 0.286112 0.290804 0.197396 0.196491 0.212274 0.218787 0.211742 0.250510 0.236893 0.243369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O C C C C C C C 1.028840 -0.402001 -0.519809 -0.531149 0.036402 0.146803 0.042672 -0.032776 0.038622 -0.049187 0.241583 0.00000 9.29145987e-01 1.26689219e+00 1.23417488e-01 1.59404825e+02 -5.64393748e+00 9.97011430e+01 -1.34454772e+00 8.46374331e-01 9.54604877e+01 -1.9930 -0.0018 0.0006 0.0016 9.3415 11.5429 29.7568 46.7663 57.6309 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 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 28.9249 46.6000 56.9924 58.1873 72.6987 119.4417 122.1434 128.1174 139.7475 164.2004 212.0250 219.2802 227.0050 254.5128 283.0207 342.3262 385.2846 404.6679 453.7323 525.2337 608.7278 730.1248 752.5149 789.3267 841.5530 871.5483 890.3040 930.9825 937.9045 988.5367 1001.4203 1031.9877 1060.0615 1076.4519 1089.2337 1107.3651 1114.9794 1119.9001 1190.9792 1225.5113 1238.6116 1265.7182 1282.2122 1292.2371 1303.7486 1317.4849 1347.5007 1354.0926 1391.9453 1411.3309 1414.8274 1443.3806 1466.7491 1468.7303 1476.4044 1476.8126 1477.3331 1484.6122 1491.0259 2962.0953 2966.4072 2971.6440 2974.6479 2975.6378 2998.5176 3000.4145 3016.2801 3039.3392 3052.2177 3064.4949 3072.6994 3075.4182 3077.3330 3098.8685 3143.4364 3.9315 3.3522 1.9849 3.6140 2.6167 2.1651 2.3729 1.1800 2.1499 5.6414 3.7301 3.9418 1.1778 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