Gaussian 09 GINC-KIMIK2034 CBGUSER 000299067 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.18759999999986 0 1 AuxInfo=1/0/N:14,15,16,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s1s2s5;s3s4s7;s5;s5;s3;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14986.inp" -scrdir="/scratch/" chk=000299067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299067 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 12 6 12 13 16 13 12 14 15 7 8 9 13 10 17 11 18 11 19 20 21 22 23 24 25 26 27 28 29 1.6675 1.4106 1.3817 1.3811 1.4528 1.2115 1.3473 1.4795 1.4821 1.4018 1.4012 1.4056 1.4891 1.3953 1.088 1.3961 1.0938 1.4006 1.0906 1.089 1.1048 1.1083 1.1034 1.1086 1.109 1.1002 1.0954 1.0939 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 12 12 14 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 4 5 5 5 21 21 22 5 5 5 24 24 25 3 3 3 27 27 28 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 16 14 15 15 7 8 8 9 13 13 10 17 17 11 18 18 11 19 19 10 20 20 2 5 5 4 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.3697 116.0331 122.9646 119.3379 117.5719 124.6662 112.4694 122.7081 117.565 123.0982 119.3311 118.327 119.9871 121.6852 120.7198 118.8747 120.4046 120.3448 119.6608 119.9919 120.3162 119.7964 119.8861 121.1575 126.9071 111.915 121.9776 109.0475 128.3789 110.5678 111.1659 110.5122 107.3796 109.1219 107.9928 110.6909 110.6075 110.9544 107.2874 108.4966 108.6936 108.96 102.5197 110.0144 111.9277 110.7025 112.3796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 16 16 13 13 13 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 2 2 8 8 2 2 7 7 6 6 13 13 6 6 9 9 6 6 17 17 7 7 18 18 8 8 19 19 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 12 12 13 13 16 16 16 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 7 8 1 5 4 7 27 28 29 1 2 1 2 21 22 23 21 22 23 24 25 26 24 25 26 9 13 9 13 10 17 10 17 11 18 11 18 3 4 3 4 11 19 11 19 10 20 10 20 9 20 9 20 46.3327 -138.1192 4.5427 -176.9919 -7.2455 -179.0847 -67.6874 173.5773 53.8437 -178.0748 3.5676 -2.2499 179.3925 118.6128 -0.5573 -120.4597 -57.2814 -176.4515 63.6461 55.6911 -63.0851 176.2068 -128.2603 112.9636 -7.7446 176.3208 -2.8067 1.2111 -177.9165 -175.6942 4.5967 -0.0456 -179.7547 -1.5121 178.1269 177.6495 -2.7115 -140.2022 48.6335 40.685 -130.4794 -0.8455 179.7299 178.8583 -0.5663 0.6762 -179.7458 -178.9573 0.6208 0.5408 -179.0369 179.9634 0.3858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7336 LenP2D= 23832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.50D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00140 0.00308 0.00592 0.00777 0.01136 0.01752 0.01960 0.02032 0.02058 0.02073 0.02105 0.02114 0.02120 0.02127 0.02147 0.02353 0.04798 0.05686 0.06481 0.07331 0.07414 0.07478 0.08517 0.10150 0.10605 0.15508 0.15628 0.15850 0.15951 0.15987 0.15999 0.16000 0.16032 0.16083 0.16123 0.16336 0.16705 0.18247 0.21908 0.22062 0.22558 0.23273 0.23632 0.24733 0.24928 0.25177 0.25749 0.26282 0.31314 0.32348 0.32760 0.33090 0.33175 0.33302 0.33512 0.33804 0.34073 0.34224 0.34272 0.34358 0.34391 0.34457 0.34754 0.34913 0.34969 0.35472 0.37976 0.38246 0.40826 0.41634 0.43084 0.45073 0.45527 0.46229 0.46581 0.47525 0.51105 0.54275 0.63887 0.90494 RFO step: Lambda=-2.42057999D-07. 1 2 3 0.00152627 0.00000108 0.00000000 0.00000084 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.22714 2.67423 2.69080 2.64628 2.79700 2.37517 2.57674 2.80016 2.78060 2.69075 2.65932 2.68563 2.81794 2.66610 2.06653 2.66160 2.06527 2.67320 2.06968 2.06873 2.08241 2.08095 2.08779 2.07991 2.09114 2.08873 2.08403 2.07675 2.08481 2.09247 2.01239 2.11484 2.11236 2.05289 2.13169 2.03432 2.11539 2.05877 2.12580 2.09791 2.09230 2.06789 2.12286 2.11449 2.06231 2.10637 2.09333 2.08910 2.10068 2.09182 2.09263 2.09873 2.14934 2.23590 1.89706 2.12578 1.94138 2.21570 1.89073 1.90911 1.94268 1.91258 1.90580 1.90279 1.90253 1.92692 1.91641 1.89842 1.91643 1.90305 1.92165 1.82751 1.92773 1.93997 1.90523 1.94096 1.20596 -1.99907 0.36982 -2.81377 -0.02271 -3.13904 -1.04168 -3.12841 1.06375 -2.98931 0.19698 0.06580 -3.03110 2.88506 0.80117 -1.30259 -0.17290 -2.25678 1.92264 0.18820 -1.89614 2.28824 -3.03690 1.16194 -0.93687 3.09781 -0.00340 0.02257 -3.07864 -3.08638 0.07229 -0.00759 -3.13210 -0.01995 3.12762 3.08193 -0.05369 -2.91125 0.25721 0.27162 -2.84311 -0.01060 -3.13899 3.11337 -0.01503 0.00244 -3.13779 3.13790 -0.00233 0.01315 -3.12981 3.14146 -0.00151 0.00001 0.00002 0.00010 0.00003 -0.00002 -0.00005 0.00005 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00007 0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00001 -0.00005 0.00015 -0.00010 -0.00006 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00012 -0.00016 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 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 0.00006 -0.00007 0.00001 0.00002 -0.00001 0.00006 -0.00012 -0.00014 0.00008 -0.00005 0.00000 0.00016 0.00006 -0.00001 0.00007 -0.00003 -0.00004 0.00001 0.00001 0.00004 0.00002 -0.00003 -0.00006 0.00008 -0.00001 0.00000 0.00000 0.00003 0.00033 -0.00003 0.00002 0.00029 -0.00038 -0.00017 0.00014 0.00002 0.00000 0.00007 -0.00007 -0.00002 0.00007 -0.00005 -0.00002 0.00004 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00006 0.00009 0.00008 -0.00018 -0.00004 -0.00006 0.00010 0.00014 0.00017 -0.00031 0.00007 0.00001 -0.00008 0.00004 0.00040 -0.00037 0.00001 -0.00003 -0.00005 0.00006 -0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00032 -0.00058 0.00071 0.00045 0.00056 0.00019 0.00079 0.00078 0.00085 0.00011 0.00038 -0.00098 -0.00070 0.00097 0.00071 0.00088 0.00200 0.00173 0.00191 0.00241 0.00214 0.00218 0.00138 0.00110 0.00114 -0.00058 -0.00067 -0.00032 -0.00041 0.00046 0.00035 0.00020 0.00009 0.00022 0.00008 0.00032 0.00017 0.00089 0.00050 0.00080 0.00040 0.00001 -0.00003 0.00013 0.00009 -0.00002 -0.00001 0.00013 0.00014 -0.00011 -0.00011 -0.00006 -0.00007 -0.00012 -0.00004 0.00028 0.00005 -0.00004 -0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00008 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00005 -0.00003 -0.00001 0.00005 0.00001 0.00001 0.00001 0.00004 0.00002 0.00006 0.00009 -0.00009 -0.00006 0.00008 -0.00003 0.00006 -0.00008 0.00000 -0.00001 0.00004 -0.00003 -0.00005 0.00005 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00004 0.00019 -0.00017 0.00004 -0.00004 0.00000 -0.00007 -0.00004 0.00024 -0.00006 -0.00007 -0.00001 0.00003 -0.00006 0.00006 0.00014 -0.00020 0.00003 0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00005 -0.00006 0.00033 -0.00005 -0.00007 0.00001 -0.00044 -0.00041 -0.00041 -0.00058 -0.00017 0.00024 0.00066 0.00010 0.00024 0.00012 -0.00070 -0.00057 -0.00068 -0.00213 -0.00228 -0.00232 -0.00133 -0.00148 -0.00152 -0.00015 0.00006 -0.00004 0.00018 0.00013 0.00014 0.00001 0.00003 0.00004 0.00004 -0.00017 -0.00017 0.00116 0.00124 0.00138 0.00146 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00002 0.00006 -0.00001 -0.00009 -0.00001 -0.00008 -0.00004 0.00002 0.00021 0.00006 -0.00002 -0.00005 0.00007 -0.00009 -0.00017 0.00009 -0.00007 -0.00002 0.00024 0.00009 -0.00001 0.00011 -0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00009 0.00006 0.00004 0.00001 0.00001 0.00004 0.00037 -0.00001 0.00008 0.00038 -0.00048 -0.00024 0.00023 -0.00001 0.00007 -0.00001 -0.00006 -0.00003 0.00011 -0.00008 -0.00007 0.00008 -0.00001 0.00005 0.00003 -0.00008 0.00001 0.00009 -0.00010 0.00005 0.00027 -0.00035 0.00000 -0.00010 0.00011 0.00007 0.00013 -0.00007 0.00001 -0.00006 -0.00008 0.00006 0.00034 -0.00030 0.00015 -0.00023 -0.00002 0.00008 0.00000 -0.00001 -0.00005 0.00004 -0.00005 -0.00028 -0.00064 0.00104 0.00040 0.00049 0.00020 0.00035 0.00037 0.00044 -0.00047 0.00022 -0.00074 -0.00005 0.00108 0.00095 0.00101 0.00129 0.00116 0.00122 0.00028 -0.00014 -0.00014 0.00005 -0.00038 -0.00038 -0.00073 -0.00061 -0.00036 -0.00023 0.00059 0.00049 0.00022 0.00012 0.00027 0.00012 0.00014 0.00000 0.00205 0.00174 0.00217 0.00186 0.00002 -0.00002 0.00013 0.00008 -0.00003 0.00005 0.00011 0.00020 -0.00011 -0.00020 -0.00007 -0.00015 3.22710 2.67425 2.69100 2.64634 2.79698 2.37512 2.57681 2.80007 2.78043 2.69084 2.65925 2.68561 2.81818 2.66619 2.06652 2.66171 2.06523 2.67316 2.06969 2.06875 2.08240 2.08091 2.08781 2.07982 2.09121 2.08877 2.08404 2.07676 2.08485 2.09284 2.01239 2.11492 2.11274 2.05242 2.13145 2.03454 2.11539 2.05883 2.12579 2.09785 2.09227 2.06801 2.12278 2.11442 2.06239 2.10636 2.09337 2.08913 2.10061 2.09183 2.09273 2.09863 2.14939 2.23617 1.89671 2.12578 1.94128 2.21581 1.89080 1.90924 1.94262 1.91259 1.90574 1.90270 1.90259 1.92726 1.91610 1.89857 1.91620 1.90303 1.92173 1.82751 1.92772 1.93992 1.90527 1.94091 1.20568 -1.99971 0.37086 -2.81337 -0.02222 -3.13884 -1.04133 -3.12804 1.06419 -2.98978 0.19720 0.06506 -3.03115 2.88614 0.80212 -1.30158 -0.17160 -2.25562 1.92386 0.18848 -1.89629 2.28809 -3.03685 1.16156 -0.93724 3.09708 -0.00400 0.02221 -3.07887 -3.08579 0.07278 -0.00737 -3.13198 -0.01969 3.12774 3.08207 -0.05368 -2.90920 0.25895 0.27379 -2.84124 -0.01057 -3.13901 3.11349 -0.01495 0.00240 -3.13774 3.13801 -0.00213 0.01304 -3.13001 3.14139 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000032 0.005452 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 12 6 12 13 16 13 12 14 15 7 8 9 13 10 17 11 18 11 19 20 21 22 23 24 25 26 27 28 29 1.7077 1.4151 1.4239 1.4003 1.4801 1.2569 1.3636 1.4818 1.4714 1.4239 1.4073 1.4212 1.4912 1.4108 1.0936 1.4085 1.0929 1.4146 1.0952 1.0947 1.102 1.1012 1.1048 1.1006 1.1066 1.1053 1.1028 1.099 1.1032 -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 = 0.0001|-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 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 6 13 12 12 14 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 4 5 5 5 21 21 22 5 5 5 24 24 25 3 3 3 27 27 28 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 16 14 15 15 7 8 8 9 13 13 10 17 17 11 18 18 11 19 19 10 20 20 2 5 5 4 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 119.8896 115.3017 121.1713 121.0293 117.6221 122.137 116.5577 121.2032 117.9587 121.7992 120.2015 119.8799 118.4816 121.6311 121.1516 118.1615 120.686 119.9388 119.6966 120.3602 119.8527 119.899 120.2483 123.1481 128.1077 108.6933 121.7983 111.2332 126.9505 108.3308 109.3839 111.3074 109.5826 109.1945 109.0217 109.0067 110.4043 109.802 108.7716 109.8035 109.0365 110.1025 104.7086 110.4509 111.1522 109.1615 111.209 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 6 6 16 16 13 13 13 14 14 15 15 12 12 12 15 15 15 12 12 12 14 14 14 2 2 8 8 2 2 7 7 6 6 13 13 6 6 9 9 6 6 17 17 7 7 18 18 8 8 19 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 12 12 13 13 16 16 16 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 7 8 1 5 4 7 27 28 29 1 2 1 2 21 22 23 21 22 23 24 25 26 24 25 26 9 13 9 13 10 17 10 17 11 18 11 18 3 4 3 4 11 19 11 19 10 20 10 20 9 20 9 69.0965 -114.5383 21.1894 -161.217 -1.3014 -179.8539 -59.6837 -179.2448 60.9483 -171.2747 11.286 3.77 -173.6693 165.3017 45.9039 -74.6329 -9.9062 -129.304 110.1591 10.7831 -108.641 131.1063 -174.0018 66.5741 -53.6785 177.4915 -0.1945 1.2929 -176.3931 -176.8364 4.1421 -0.4348 -179.4563 -1.1432 179.1995 176.5813 -3.0759 -166.8024 14.7371 15.5625 -162.898 -0.6072 -179.8509 178.3827 -0.8611 0.1397 -179.7821 179.7883 -0.1334 0.7536 -179.325 179.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.18759999999986 AuxInfo=1/0/N:14,15,16,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s1s2s5;s3s4s7;s5;s5;s3;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659701 0.000000 2.952657 4.200350 0.000000 2.943117 3.159069 2.268762 0.000000 2.700808 2.261431 5.100433 3.776002 0.000000 2.922544 1.410551 3.571780 3.137998 3.567696 0.000000 2.903160 2.490788 2.338179 2.434108 4.279841 1.401792 0.000000 4.090554 2.337465 4.725502 4.490104 4.528249 1.401189 2.459893 0.000000 4.069684 3.732578 2.772680 3.535214 5.655474 2.400881 1.405578 2.810292 0.000000 4.981601 3.629436 4.936836 5.145984 5.839430 2.401176 2.821163 1.395318 2.425896 0.000000 4.971405 4.170999 4.131439 4.761828 6.310310 2.767961 2.435079 2.425566 1.396100 1.400638 0.000000 1.667534 1.381716 3.955259 2.981094 1.347330 2.398113 3.012737 3.503185 4.366153 4.712709 5.058684 0.000000 2.546840 3.019078 1.381114 1.211458 4.091504 2.542046 1.489054 3.836521 2.498690 4.309485 3.788312 2.971369 0.000000 4.071070 2.669544 6.199462 4.566857 1.479547 4.073140 5.008982 4.771734 6.335344 6.143474 6.812456 2.484693 5.013281 0.000000 3.075611 3.650871 5.597724 4.439177 1.482131 4.835928 5.329294 5.869412 6.701438 7.130852 7.486961 2.443119 4.838574 2.532938 0.000000 3.604886 5.218295 1.452761 2.678751 5.621711 4.845707 3.692248 6.090795 4.180559 6.376819 5.556967 4.701700 2.403996 6.786712 5.797831 0.000000 4.562128 2.511765 5.665064 5.216592 4.478783 2.161256 3.435936 1.088015 3.898018 2.173819 3.421768 3.699692 4.702391 4.480714 5.857690 6.980414 0.000000 4.547342 4.636241 2.494010 3.716324 6.378789 3.392611 2.157962 3.903917 1.093779 3.419149 2.165897 5.092753 2.685361 7.153841 7.292538 3.750600 4.991537 0.000000 5.954622 4.490492 5.995070 6.220408 6.672561 3.393621 3.911754 2.154639 3.412733 1.090613 2.162961 5.621021 5.399912 6.852587 7.991472 7.441218 2.506618 4.318347 0.000000 5.936621 5.259379 4.790143 5.650742 7.393907 3.856962 3.418715 3.409997 2.155480 2.160518 1.089026 6.130453 4.653155 7.896354 8.548917 6.161822 4.322169 2.490844 2.488455 0.000000 4.685629 3.439795 6.550042 4.660450 2.134969 4.788826 5.555702 5.591613 6.902337 6.919626 7.487587 3.198702 5.343951 1.104776 2.801478 6.962370 5.379383 7.637264 7.666774 8.562823 0.000000 4.281389 2.195405 6.094846 4.465629 2.145115 3.489127 4.552931 4.003876 5.779982 5.353382 6.110319 2.614646 4.814519 1.108292 3.476748 6.860343 3.660579 6.669231 6.003086 7.173342 1.783342 0.000000 4.708830 3.415723 7.099164 5.608053 2.133259 4.799625 5.859566 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.03183 -18.82257 -18.78156 -18.73932 -14.05916 -10.02254 -10.01723 -9.97454 -9.94035 -9.93830 -9.93126 -9.92363 -9.91036 -9.90997 -9.90850 -9.90536 -7.63692 -5.66021 -5.65222 -5.64806 -1.02524 -1.01014 -0.92848 -0.89359 -0.79358 -0.72087 -0.70870 -0.69191 -0.66415 -0.64757 -0.63349 -0.58588 -0.56489 -0.53455 -0.49601 -0.48605 -0.46731 -0.44434 -0.43922 -0.43164 -0.42501 -0.41141 -0.40202 -0.38998 -0.38652 -0.38056 -0.37270 -0.36673 -0.36120 -0.35748 -0.35248 -0.33184 -0.32445 -0.31863 -0.30526 -0.28873 -0.26084 -0.24237 -0.23624 -0.21797 -0.21408 -0.19291 -0.18122 -0.06401 -0.04362 -0.02582 0.00505 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2.963244 1.400349 1.256886 4.016941 2.547314 1.491192 3.838756 2.524982 4.337678 3.824223 3.272553 0.000000 4.113576 2.600899 5.607391 3.348478 1.481783 3.936455 4.608662 4.925437 6.000260 6.240027 6.696415 2.479227 4.299266 0.000000 3.178184 3.665761 6.150991 4.245980 1.471431 4.891701 5.476323 5.874943 6.843669 7.164957 7.582286 2.468373 5.069935 2.526374 0.000000 5.393152 5.286810 1.480109 2.708832 5.716671 4.962806 3.750022 6.201813 4.208438 6.475997 5.614882 5.248964 2.433795 5.981622 6.375666 0.000000 4.094608 2.580732 5.814128 5.077167 4.556202 2.154988 3.443575 1.093561 3.912940 2.191944 3.448106 3.571471 4.700745 4.869689 5.796241 7.109931 0.000000 5.249562 4.639867 2.341992 3.943730 6.347623 3.423041 2.163387 3.912657 1.092896 3.438833 2.179286 5.271720 2.707383 6.684158 7.462941 3.718743 5.005585 0.000000 5.660949 4.572136 6.082844 6.266810 6.743814 3.429580 3.943022 2.172782 3.437888 1.095226 2.183291 5.572017 5.432758 7.072051 7.988441 7.549416 2.527058 4.349273 0.000000 6.109353 5.325275 4.765048 5.838752 7.430883 3.912645 3.452660 3.439627 2.172406 2.181679 1.094726 6.206700 4.695846 7.780195 8.647925 6.200920 4.359233 2.511908 2.519632 0.000000 4.848125 3.681202 6.278414 3.967772 2.106441 5.004650 5.572072 6.025251 6.976804 7.334861 7.747301 3.352332 5.065057 1.101964 2.531798 6.425110 5.953939 7.586805 8.173886 8.825794 0.000000 4.319951 2.464677 4.819624 2.548951 2.119298 3.559576 3.982045 4.676839 5.342640 5.868617 6.148919 2.696580 3.538570 1.101189 3.300403 5.178992 4.830756 5.938605 6.772504 7.201820 1.800103 0.000000 4.571679 2.697357 6.304822 4.140704 2.146169 4.029505 4.951504 4.745064 6.265340 6.099106 6.754002 2.913270 4.933534 1.104814 3.203999 6.838496 4.481391 7.062864 6.807289 7.831453 1.798745 1.796185 0.000000 2.612058 3.920036 6.228276 4.630758 2.105088 4.972654 5.542417 5.866316 6.818883 7.086777 7.499442 2.544438 5.247979 3.443676 1.100640 6.527533 5.794014 7.434528 7.873830 8.528197 3.607025 4.137883 4.035642 0.000000 3.767470 4.275053 6.016928 4.117500 2.127206 5.426625 5.768298 6.560358 7.142589 7.790863 8.042049 3.125670 5.077675 2.861794 1.106586 5.982843 6.614918 7.626820 8.690015 9.089009 2.578190 3.425667 3.760373 1.794382 0.000000 4.051368 4.275369 7.171791 5.160458 2.118668 5.601676 6.344013 6.452002 7.717781 7.805582 8.360679 3.246639 6.026656 2.757404 1.105307 7.405140 6.205905 8.401577 8.552022 9.440887 2.530219 3.741759 3.163271 1.804836 1.801146 0.000000 4.928525 5.231808 2.128140 2.688657 5.256107 5.129131 4.095793 6.437904 4.772947 6.876614 6.157133 4.901916 2.718763 5.679294 5.692248 1.102821 7.256013 4.436127 7.959310 6.830320 6.017993 5.024402 6.629729 5.788909 5.205134 6.742822 0.000000 6.165153 6.234619 2.055347 3.776183 6.754454 5.756301 4.441493 6.895638 4.595562 6.983095 5.958106 6.206304 3.313952 7.071489 7.371574 1.098969 7.864514 3.878954 8.017324 6.376044 7.520269 6.268235 7.915478 7.442016 6.967046 8.422653 1.816209 0.000000 5.984211 5.439430 2.132824 2.693897 5.816640 5.238181 4.105830 6.504090 4.650316 6.844162 6.040189 5.535715 2.733495 5.808855 6.539702 1.103233 7.374068 4.214678 7.918588 6.652351 6.168374 4.900772 6.654507 6.866837 6.085091 7.493977 1.797787 1.817167 0.000000 0.5976656 0.3946163 0.2959967 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7311 LenP2D= 23688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.17537181272 -1103.84259744788 0.332774364834 -1104.28023761940 -0.437640171517 -1104.40391606824 -0.123678448837 -1104.43400275704 -0.030086688799 -1104.44957539289 -0.015572635853 -1104.45041467678 -0.000839283885 -1104.45068478558 -0.000270108801 -1104.45070737850 -0.000022592920 -1104.45070941201 -0.000002033511 -1104.45079127209 -0.000081860081 -1104.45079105275 0.000000219338 -1104.45079159364 -0.000000540885 -1104.45079166269 -0.000000069050 -1104.45079169811 -0.000000035425 -1104.45079170008 -0.000000001965 -1104.45079170027 -0.000000000191 -1104.45079170029 -0.000000000019 -1104.45079170030 -0.000000000011 -1104.45079170 19 1.100906679655e+03 -5.133128850354e+03 1.659760190614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.20009393e-01 4.92251622e-01 -3.34302904e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014918265 -0.011265691 0.042735956 0.001424352 0.003001839 -0.009924306 0.018585888 0.004447198 0.009541829 -0.039946636 -0.027778511 -0.054568641 -0.020027293 -0.001974580 -0.008151128 -0.002877954 0.015087073 -0.012106580 0.003087381 -0.001117623 -0.002296020 -0.000055888 -0.002424732 0.000031331 0.006084618 -0.007274066 0.001401595 0.006261634 0.012353101 0.000055642 0.009962291 0.002698418 0.001109671 -0.007163938 0.002326143 0.000039086 0.036763264 0.022666039 0.028444515 0.003654045 0.004618224 -0.005529501 0.003352296 -0.002956072 0.004991370 0.003644901 -0.000386285 0.003283452 -0.003275941 0.001384113 -0.000507024 -0.001006510 -0.000212956 0.000132756 0.001259707 0.003100449 -0.000038002 0.004038059 0.000706159 0.000312770 -0.001087956 -0.001634312 0.001166815 -0.002907835 -0.004697530 0.005525793 -0.001955757 -0.000255908 0.001250916 0.001469341 0.000165446 -0.002995710 0.000474288 0.002554690 -0.000010174 0.000725415 0.003409694 -0.003731899 -0.005040372 -0.003743917 0.001393884 0.000131639 -0.006987666 0.002228350 -0.000654775 -0.005808738 -0.003786744 0.054568641 0.011996652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.47909759321 -1104.47918293992 -0.000085346714 -1104.47918273867 0.000000201248 -1104.47934357294 -0.000160834267 -1104.47934208253 0.000001490413 -1104.47934416417 -0.000002081641 -1104.47934413822 0.000000025946 -1104.47934418275 -0.000000044523 -1104.47934418369 -0.000000000947 -1104.47934418417 -0.000000000477 -1104.47934418419 -0.000000000019 -1104.47934418417 0.000000000015 -1104.47934418 12 1.100076754081e+03 -5.059774539153e+03 1.623606862820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.024194 -18.809499 -18.807867 -18.760959 -14.047714 -10.033370 -10.018565 -9.982742 -9.951039 -9.936308 -9.927524 -9.925860 -9.923504 -9.920418 -9.917769 -9.917061 -7.626312 -5.650354 -5.641944 -5.637350 -1.009798 -0.996916 -0.929490 -0.879508 -0.792318 -0.713012 -0.705922 -0.679644 -0.660380 -0.653988 -0.614242 -0.585672 -0.565797 -0.534285 -0.500740 -0.479341 -0.470124 -0.437283 -0.429189 -0.427359 -0.424040 -0.421395 -0.405699 -0.397045 -0.385147 -0.377034 -0.370637 -0.361033 -0.357396 -0.344832 -0.343311 -0.336328 -0.330408 -0.317659 -0.306811 -0.299845 -0.259208 -0.247946 -0.240203 -0.229579 -0.221690 -0.183514 -0.173159 -0.088310 -0.049005 -0.034293 -0.002860 0.040396 0.057398 0.072653 0.082009 0.093735 0.096905 0.103585 0.107964 0.129808 0.134009 0.137538 0.144625 0.148637 0.158044 0.159093 0.165223 0.172876 0.181941 0.183200 0.197745 0.202153 0.206256 0.212299 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22.046857 15.956333 15.960182 15.956177 15.958524 15.953207 15.957318 15.957318 15.955994 15.954366 15.954110 15.955664 18.391037 17.449302 17.463961 17.468924 2.468471 2.505563 2.825637 1.981551 1.573585 1.643229 1.798112 1.749582 1.624601 1.677621 1.943993 1.645078 1.664761 1.610906 1.768036 1.454772 1.525756 1.388035 1.430460 1.349434 1.444143 1.427531 1.533618 1.906887 1.630690 1.380457 1.153539 1.113013 1.480236 1.509036 1.302806 1.431693 1.549298 1.524052 2.062944 1.891304 2.257270 1.877002 1.349320 2.125978 1.976705 1.816517 1.881988 1.852842 1.564290 2.033989 1.933009 2.045786 2.231722 2.119570 1.704783 1.258011 1.602040 1.259851 1.800544 1.177709 1.396389 1.515365 0.997999 0.946952 1.501701 2.042177 1.546943 1.136930 1.505931 1.472802 1.259596 1.667534 1.305375 1.837291 1.568507 1.268279 1.226643 1.335030 1.466815 1.494930 1.609022 1.675021 1.635129 2.016669 1.530639 1.609089 1.432883 1.807498 1.755205 1.851164 1.956966 1.675303 1.774584 1.747560 2.172341 2.459057 2.493302 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54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 0.74103 1.22738 0.97732 1.00945 1.06465 0.85675 1.80554 1.80193 1.78868 0.21061 0.21148 0.21353 0.77900 0.72714 0.56188 0.86485 0.84821 0.31434 1.13228 0.85941 0.93911 0.90863 1.00288 1.27969 1.16554 0.20702 0.44305 0.34556 1.13240 0.85929 0.95075 0.89524 1.18819 0.98377 1.24339 0.39557 0.18330 0.45407 1.13251 0.85915 0.97244 0.86826 1.06060 1.28481 1.03394 0.25402 0.42075 0.36922 1.15918 0.83115 0.82548 0.65846 0.98878 1.13197 0.95681 0.08685 0.34776 0.03737 1.17446 0.81384 0.77349 0.33561 0.74967 0.95949 0.81179 -0.05368 -0.04568 0.17660 1.17430 0.81388 0.75244 0.44828 0.91966 0.88105 0.82087 -0.15035 -0.05611 0.22512 1.17437 0.81406 0.75540 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29 S O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.003769 -0.283174 -0.285955 -0.255718 -0.023802 0.304384 0.170870 -0.350504 -0.317494 -0.200333 -0.233272 -0.198743 0.194988 -0.608646 -0.614041 -0.499914 0.257842 0.273938 0.234984 0.234116 0.217023 0.289132 0.241714 0.269232 0.240053 0.227903 0.246956 0.233332 0.238898 0.00000 3.11685044e-02 -4.27529547e-01 -1.00117918e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0792 -1.0867 -2.5447 2.7682 -80.0089 -85.7367 -109.1613 2.5793 5.0915 -3.7182 11.6267 5.8989 -17.5257 2.5793 5.0915 -3.7182 24.7331 -38.9776 -71.8105 53.4243 -7.3625 -24.3470 18.8898 -17.0667 -16.8710 4.7477 -2549.4699 -1453.6051 -695.7420 11.7066 111.8644 -94.3508 -43.8013 105.3081 -11.0862 -727.2793 -620.5374 -422.7923 -6.8479 34.0753 -30.6575 0 -1104.4793442 5.432E-9 3.404E-5 8.6441818,4.3857193,-13.0299012,1.9176774,3.7854378,-2.7643665 C01 [X(C11H13N1O3S1)] 0.0311685 -0.4275295 -1.0011792 @ 0.000015826 0.000036758 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-0.000004476 0.000001552 0.000001088 -0.000005049 -0.000010427 226.18759999999986 AuxInfo=1/0/N:14,15,16,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s1s2s5;s3s4s7;s5;s5;s3;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000299067 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:14,15,16,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s1s2s5;s3s4s7;s5;s5;s3;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16527.inp" -scrdir="/scratch/" chk=000299067-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299067 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000203 0.000052 0.068346 0.017196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.025563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.6115412637 194 448 194 63 63 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 29 29 29 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 0 226.18759999999986 AuxInfo=1/0/N:14,15,16,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s1s2s5;s3s4s7;s5;s5;s3;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757375 0.000000 4.616435 4.323641 0.000000 3.773218 2.825811 2.322847 0.000000 2.765816 2.265248 5.265127 3.251060 0.000000 3.108018 1.415139 3.714718 3.017377 3.572012 0.000000 3.562837 2.484714 2.386874 2.461044 4.259176 1.423884 0.000000 3.884985 2.400776 4.845900 4.411622 4.585150 1.407250 2.466576 0.000000 4.590386 3.754963 2.735922 3.694222 5.651301 2.438164 1.421175 2.819850 0.000000 4.854578 3.703246 5.017600 5.189990 5.898934 2.439061 2.847806 1.410840 2.443024 0.000000 5.150260 4.230687 4.141238 4.901641 6.345257 2.817936 2.464636 2.446149 1.408457 1.414600 0.000000 1.707727 1.423907 4.511039 2.925999 1.363555 2.457321 3.197242 3.461670 4.513949 4.708104 5.134262 0.000000 3.735897 2.963245 1.400349 1.256886 4.016941 2.547314 1.491192 3.838756 2.524982 4.337679 3.824223 3.272553 0.000000 4.113576 2.600899 5.607391 3.348478 1.481783 3.936454 4.608662 4.925437 6.000260 6.240027 6.696415 2.479227 4.299266 0.000000 3.178184 3.665760 6.150991 4.245980 1.471430 4.891700 5.476323 5.874942 6.843669 7.164957 7.582286 2.468372 5.069935 2.526374 0.000000 5.393153 5.286811 1.480110 2.708833 5.716672 4.962807 3.750022 6.201813 4.208439 6.475998 5.614883 5.248964 2.433795 5.981623 6.375666 0.000000 4.094608 2.580732 5.814127 5.077166 4.556202 2.154988 3.443574 1.093560 3.912940 2.191944 3.448106 3.571471 4.700745 4.869689 5.796241 7.109931 0.000000 5.249562 4.639867 2.341991 3.943730 6.347623 3.423041 2.163387 3.912657 1.092896 3.438834 2.179286 5.271720 2.707383 6.684157 7.462940 3.718743 5.005584 0.000000 5.660948 4.572136 6.082843 6.266809 6.743814 3.429580 3.943021 2.172782 3.437887 1.095225 2.183291 5.572017 5.432758 7.072051 7.988440 7.549416 2.527058 4.349273 0.000000 6.109353 5.325276 4.765048 5.838752 7.430884 3.912645 3.452660 3.439628 2.172405 2.181679 1.094726 6.206700 4.695846 7.780195 8.647925 6.200921 4.359233 2.511909 2.519632 0.000000 4.848125 3.681201 6.278414 3.967772 2.106440 5.004650 5.572072 6.025250 6.976804 7.334861 7.747301 3.352331 5.065058 1.101964 2.531798 6.425110 5.953938 7.586805 8.173885 8.825794 0.000000 4.319951 2.464676 4.819624 2.548951 2.119297 3.559576 3.982045 4.676839 5.342641 5.868617 6.148919 2.696579 3.538570 1.101189 3.300403 5.178992 4.830755 5.938604 6.772503 7.201821 1.800103 0.000000 4.571679 2.697356 6.304822 4.140704 2.146169 4.029504 4.951503 4.745062 6.265340 6.099106 6.754002 2.913270 4.933533 1.104814 3.203999 6.838497 4.481390 7.062863 6.807288 7.831453 1.798745 1.796185 0.000000 2.612058 3.920035 6.228276 4.630757 2.105089 4.972653 5.542417 5.866315 6.818883 7.086777 7.499442 2.544439 5.247979 3.443677 1.100640 6.527534 5.794014 7.434528 7.873829 8.528197 3.607025 4.137883 4.035642 0.000000 3.767470 4.275053 6.016928 4.117500 2.127206 5.426624 5.768298 6.560358 7.142590 7.790863 8.042050 3.125670 5.077676 2.861794 1.106587 5.982843 6.614918 7.626820 8.690014 9.089010 2.578190 3.425667 3.760373 1.794383 0.000000 4.051369 4.275369 7.171791 5.160458 2.118668 5.601675 6.344013 6.452002 7.717782 7.805582 8.360679 3.246639 6.026656 2.757405 1.105308 7.405141 6.205905 8.401576 8.552022 9.440887 2.530219 3.741759 3.163271 1.804836 1.801147 0.000000 4.928525 5.231808 2.128139 2.688657 5.256107 5.129131 4.095793 6.437903 4.772947 6.876614 6.157133 4.901916 2.718762 5.679294 5.692248 1.102821 7.256012 4.436126 7.959309 6.830320 6.017993 5.024402 6.629729 5.788909 5.205134 6.742822 0.000000 6.165153 6.234619 2.055347 3.776183 6.754454 5.756301 4.441493 6.895638 4.595563 6.983095 5.958106 6.206303 3.313952 7.071489 7.371574 1.098968 7.864514 3.878954 8.017324 6.376045 7.520269 6.268235 7.915478 7.442015 6.967045 8.422653 1.816209 0.000000 5.984211 5.439430 2.132824 2.693897 5.816639 5.238180 4.105830 6.504089 4.650317 6.844162 6.040188 5.535714 2.733494 5.808854 6.539701 1.103233 7.374067 4.214677 7.918587 6.652351 6.168373 4.900771 6.654507 6.866836 6.085090 7.493977 1.797787 1.817167 0.000000 C11H13NO3S 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 0 226.18759999999986 AuxInfo=1/0/N:14,15,16,11,10,9,8,7,6,13,12,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,16.1/rA:29S1OOO1NC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s1s2s5;s3s4s7;s5;s5;s3;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5976655 0.3946163 0.2959967 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= 8001 NPrTT= 40277 LenC2= 7311 LenP2D= 23688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.82D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.22291040943 -1104.16261929146 0.060291117974 -1104.37283262393 -0.210213332472 -1104.33675860703 0.036074016895 -1104.46060327769 -0.123844670653 -1104.47695082154 -0.016347543853 -1104.47871606726 -0.001765245720 -1104.47911010630 -0.000394039042 -1104.47913565845 -0.000025552145 -1104.47913927758 -0.000003619139 -1104.47938337469 -0.000244097110 -1104.47938366608 -0.000000291385 -1104.47938383658 -0.000000170500 -1104.47938405500 -0.000000218420 -1104.47938407183 -0.000000016829 -1104.47938407463 -0.000000002800 -1104.47938407486 -0.000000000230 -1104.47938407493 -0.000000000075 -1104.47938407496 -0.000000000027 -1104.47938407494 0.000000000022 -1104.47938407 20 1.100076500845e+03 -5.059774153274e+03 1.623606727091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614078. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 3.53D+02 8.27D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.44D+02 2.82D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 6.04D-01 7.53D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 3.39D-04 1.77D-03. 67 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 3.85D-08 2.03D-05. 9 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 4.26D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 8.97D-16 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.223 16.557 158.986 -15.399 3.284 114.546 343.667 31.495 283.402 -65.939 6.988 240.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1698.900S 2018-04-20T13:01:46.000+02:00 -88.02419 -18.80949 -18.80788 -18.76097 -14.04770 -10.03338 -10.01856 -9.98275 -9.95104 -9.93632 -9.92752 -9.92585 -9.92352 -9.92043 -9.91778 -9.91707 -7.62631 -5.65035 -5.64194 -5.63734 -1.00980 -0.99691 -0.92950 -0.87950 -0.79233 -0.71302 -0.70592 -0.67964 -0.66038 -0.65399 -0.61424 -0.58568 -0.56580 -0.53429 -0.50074 -0.47934 -0.47013 -0.43729 -0.42919 -0.42735 -0.42404 -0.42139 -0.40570 -0.39705 -0.38514 -0.37704 -0.37064 -0.36103 -0.35740 -0.34483 -0.34331 -0.33633 -0.33041 -0.31766 -0.30682 -0.29985 -0.25921 -0.24794 -0.24021 -0.22958 -0.22169 -0.18350 -0.17316 -0.08832 -0.04900 -0.03428 -0.00287 0.04039 0.05739 0.07266 0.08202 0.09372 0.09690 0.10358 0.10796 0.12980 0.13400 0.13754 0.14465 0.14865 0.15804 0.15909 0.16523 0.17286 0.18194 0.18321 0.19777 0.20216 0.20626 0.21229 0.22426 0.22754 0.24444 0.25026 0.26468 0.26916 0.27156 0.27968 0.28435 0.29224 0.29545 0.29960 0.31001 0.31780 0.33034 0.33991 0.34603 0.35478 0.36610 0.37132 0.38040 0.38199 0.39767 0.40403 0.41112 0.42433 0.42686 0.43431 0.44509 0.45233 0.46252 0.48617 0.50985 0.52312 0.53796 0.56049 0.59391 0.59880 0.60726 0.62479 0.63006 0.65464 0.66691 0.67951 0.70064 0.70131 0.72985 0.74081 0.76185 0.80531 0.82025 0.82454 0.82952 0.85191 0.87476 0.89455 0.90531 0.91577 0.93324 0.97419 0.98401 0.99856 1.01886 1.03960 1.04484 1.04675 1.05661 1.07734 1.09292 1.11522 1.12704 1.13185 1.16108 1.17633 1.21310 1.21960 1.23897 1.30337 1.34017 1.42619 1.48584 1.67307 1.74491 1.79488 5.17073 5.21496 5.21798 7.42225 22.26170 22.40510 22.49351 22.50523 22.54002 22.56097 22.57046 22.57349 22.66124 22.66883 22.76588 31.48431 41.50433 41.54754 41.57711 191.66151 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 29 S O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.003622 -0.283194 -0.285916 -0.255681 -0.023784 0.304621 0.170572 -0.350499 -0.317375 -0.200338 -0.233264 -0.199021 0.194919 -0.608580 -0.613974 -0.499919 0.257859 0.273924 0.234996 0.234118 0.216998 0.289105 0.241707 0.269227 0.240029 0.227889 0.246969 0.233334 0.238900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N C C C C C C C C C C C -0.003622 -0.283194 -0.285916 -0.255681 -0.023784 0.304621 0.170572 -0.092641 -0.043451 0.034658 0.000853 -0.199021 0.194919 0.139231 0.123171 0.219284 0.00000 -3.54506887e-02 4.45237099e-01 -9.93311744e-01 1.90223119e+02 1.65569140e+01 1.58985968e+02 -1.53991716e+01 3.28442068e+00 1.14546419e+02 -0.0014 -0.0012 0.0011 4.8089 6.8882 12.6285 25.2761 45.6970 56.0768 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 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|A|A|A 24.9400 45.6828 56.0452 69.5448 79.3988 94.8588 100.4696 109.8210 118.1460 158.9796 174.6609 215.0542 248.3219 260.1300 298.8164 313.0381 338.1138 393.8362 428.4860 437.7859 450.4435 507.3196 529.1920 564.4530 615.7804 643.8165 652.6229 675.2573 756.5414 762.3336 779.8074 820.8542 883.6342 921.1477 937.1900 967.5889 995.8820 1031.7230 1044.2849 1055.3096 1061.3899 1093.1447 1113.8089 1121.2187 1139.7268 1147.4086 1155.1351 1171.9720 1190.6508 1241.7441 1264.4232 1269.4345 1384.6518 1403.3946 1421.6443 1425.8307 1432.7156 1451.1451 1456.0290 1462.1213 1463.9360 1472.2137 1479.4386 1485.9390 1531.0137 1578.1109 1607.3398 1624.1030 2974.5134 2995.5087 3003.6077 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