Gaussian 09 GINC-KIMIK2072 CBGUSER 000194925 EM64L-G09RevD.01 2-Nov-2017 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 292.24409999999983 0 1 AuxInfo=1/0/N:18,14,15,16,17,9,13,11,12,10,19,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29SSOOOO1O1O1CC3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s2;s2;s2;;s1;s3s9;s1;s2;s4s10;s11;s11;s12s14;s12s15;s13;s3s4s8;s9;s9;s14;s15;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10456.inp" -scrdir="/scratch/" chk=000194925.chk nprocshared=4 mem=3GB #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 000194925 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 1 2 2 2 2 3 3 4 4 5 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 9 11 5 6 7 12 10 19 13 19 29 19 10 20 21 13 14 15 16 17 18 16 22 17 23 24 25 26 27 28 1.8266 1.7544 1.6881 1.4365 1.4408 1.7138 1.4242 1.3996 1.4149 1.4093 0.9673 1.1868 1.4616 1.1105 1.1148 1.3587 1.3963 1.4033 1.3987 1.4026 1.4626 1.3988 1.0879 1.3941 1.0919 1.0973 1.0974 1.1061 1.1036 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 10 13 2 1 1 1 10 10 20 3 3 9 1 1 14 2 2 16 4 4 10 11 11 16 11 11 17 12 12 14 12 12 15 13 13 13 26 26 27 3 3 4 1 2 2 2 2 2 2 3 4 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 11 6 7 12 7 12 12 19 19 29 10 20 21 20 21 21 9 13 13 14 15 15 16 17 17 10 18 18 16 22 22 17 23 23 14 24 24 15 25 25 26 27 28 27 28 28 4 8 8 106.0922 106.0913 103.9524 100.0678 120.8173 111.2299 112.0247 107.3165 107.6016 116.4788 104.1735 111.4448 110.7637 111.902 111.0738 107.5294 114.6459 108.7918 136.5592 124.1514 114.6049 121.2403 120.005 119.888 120.1069 108.5765 115.1558 136.2672 119.0871 121.86 119.0502 119.1695 121.0386 119.7918 120.256 120.1892 119.5541 120.1396 120.0985 119.7599 111.4175 111.8219 111.7667 106.8024 107.1481 107.6072 107.7135 126.5157 125.7701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 9 9 6 7 12 5 5 6 6 7 7 19 19 10 10 19 19 13 13 1 1 20 20 21 21 3 3 9 9 1 1 15 15 1 1 14 14 2 2 17 17 2 2 16 16 4 4 4 10 10 10 11 11 22 22 11 11 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 11 11 5 5 5 12 12 12 12 12 12 10 10 19 19 13 13 19 19 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 10 20 21 14 15 29 29 29 16 17 16 17 16 17 9 13 4 8 10 18 3 8 3 13 3 13 3 13 4 18 4 18 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 26 27 28 26 27 28 12 24 12 24 12 25 12 25 -169.2664 -48.4327 71.2371 -7.7716 172.9006 86.7343 -41.6601 -157.5448 -88.149 91.6856 23.6265 -156.5388 162.2183 -17.947 179.4499 -0.0087 0.0754 179.79 0.1082 179.9085 -0.1125 -179.8297 -106.5311 72.7235 132.9414 -47.8039 12.755 -167.9904 -0.0615 -179.8 -179.3459 0.9156 -179.4198 -0.031 -0.1346 179.2541 179.3591 -0.5467 0.0098 -179.896 -179.9707 -0.2946 0.1951 179.8711 179.8439 0.3577 -0.3217 -179.8078 12.6194 -106.8228 132.4642 -167.6545 72.9033 -47.8097 0.0314 -179.6467 -179.3748 0.9471 0.2185 179.7063 -179.8746 -0.3867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 174 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= 10153 NPrTT= 51148 LenC2= 8006 LenP2D= 25067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.10D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00152 0.00224 0.00837 0.01361 0.01519 0.01578 0.01725 0.01865 0.01907 0.02009 0.02071 0.02102 0.02107 0.02126 0.02140 0.02180 0.02436 0.02963 0.06556 0.07471 0.07577 0.07694 0.07774 0.10699 0.11246 0.12275 0.13311 0.13887 0.15263 0.15852 0.15957 0.15988 0.16017 0.16036 0.16115 0.16183 0.16449 0.19155 0.20813 0.22010 0.22367 0.23341 0.23793 0.24864 0.24914 0.25000 0.25005 0.25038 0.25294 0.26024 0.26325 0.27696 0.29057 0.30337 0.32363 0.32585 0.33098 0.33237 0.33424 0.33983 0.34000 0.34599 0.35182 0.36549 0.37832 0.39545 0.41168 0.41732 0.41990 0.42597 0.44696 0.45598 0.45777 0.46321 0.47633 0.52515 0.54055 0.64465 1.00394 1.09690 RFO step: Lambda=-2.44351400D-08. 1 2 0.00112532 0.00000068 0.00000043 0.00000001 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 R30 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 D61 D62 3.62681 3.45165 3.51501 3.05870 3.05821 3.51955 2.71753 2.68767 2.70394 2.70807 1.89294 2.31384 2.79447 2.08140 2.08269 2.58033 2.68022 2.68811 2.65020 2.65715 2.81228 2.66599 2.06531 2.65923 2.06918 2.06832 2.06778 2.08763 2.08770 2.08249 1.78471 1.89302 1.89195 1.67470 2.10684 1.92202 1.92514 1.88026 1.88506 1.87693 1.91806 1.88515 1.87517 1.93122 1.92763 1.92530 2.04716 1.90272 2.33328 2.16816 2.02032 2.09463 2.06285 2.06546 2.15477 1.89520 2.04160 2.34637 2.09673 2.12169 2.06476 2.10115 2.09689 2.08512 2.06182 2.10551 2.11572 2.05724 2.10952 2.11635 1.93225 1.93604 1.93134 1.87804 1.88819 1.89632 1.86151 2.21630 2.20538 3.04578 -1.12903 0.94783 0.08058 -3.07435 1.18085 -1.13570 -3.12058 -1.59223 1.56506 0.36545 -2.76045 2.73363 -0.39226 3.13980 0.00510 -0.00151 3.13727 0.00565 -3.13044 -0.00241 -3.14122 -1.44824 1.68434 2.75457 -0.39605 0.61761 -2.53300 -0.00661 3.12812 -3.13973 -0.00500 3.13491 -0.00753 0.00719 -3.13525 -3.13296 0.01475 -0.00410 -3.13958 -3.12004 0.00424 0.00500 3.12928 3.12305 -0.00551 -0.00196 -3.13052 1.03893 -1.04480 3.13230 -2.09537 2.10410 -0.00199 -0.00750 -3.13168 3.13492 0.01074 0.00145 3.12995 3.13697 -0.01771 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00001 0.00005 -0.00008 -0.00001 -0.00005 0.00043 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00008 0.00000 -0.00005 0.00000 -0.00006 0.00002 0.00000 0.00001 0.00008 -0.00001 -0.00001 0.00006 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00007 -0.00004 0.00011 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00003 0.00005 -0.00005 0.00003 0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00029 0.00028 0.00029 -0.00074 -0.00069 -0.00016 -0.00021 -0.00022 -0.00072 -0.00065 -0.00066 -0.00060 -0.00070 -0.00063 -0.00005 -0.00007 0.00005 -0.00002 -0.00002 0.00007 -0.00002 0.00006 0.00031 0.00035 0.00033 0.00036 0.00037 0.00040 0.00006 -0.00006 0.00003 -0.00009 0.00007 0.00003 0.00002 -0.00003 -0.00006 -0.00008 -0.00001 -0.00003 0.00007 0.00009 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00005 0.00069 0.00071 0.00065 0.00082 0.00084 0.00078 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00013 0.00013 -0.00009 0.00000 -0.00001 -0.00007 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00003 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00034 0.00034 0.00033 -0.00022 -0.00020 0.00051 0.00049 0.00047 -0.00033 -0.00031 -0.00020 -0.00018 -0.00024 -0.00022 -0.00005 0.00015 -0.00006 -0.00006 0.00014 0.00008 -0.00004 -0.00005 -0.00021 -0.00047 -0.00019 -0.00045 -0.00017 -0.00043 -0.00017 -0.00011 0.00007 0.00014 0.00000 0.00001 -0.00002 -0.00001 -0.00007 -0.00003 -0.00005 -0.00001 -0.00005 0.00002 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00030 0.00029 0.00028 0.00023 0.00022 0.00021 0.00007 0.00000 0.00006 -0.00001 0.00005 0.00005 0.00001 0.00002 0.00002 -0.00001 -0.00009 0.00001 -0.00001 0.00042 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00017 0.00022 -0.00009 -0.00004 -0.00001 -0.00013 0.00006 0.00001 0.00002 0.00009 -0.00002 -0.00002 0.00011 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00005 -0.00004 0.00008 -0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00007 0.00000 0.00007 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00007 0.00002 -0.00001 0.00000 0.00000 0.00063 0.00062 0.00063 -0.00096 -0.00089 0.00035 0.00028 0.00025 -0.00104 -0.00096 -0.00086 -0.00078 -0.00094 -0.00086 -0.00010 0.00008 -0.00001 -0.00008 0.00011 0.00015 -0.00006 0.00001 0.00010 -0.00013 0.00014 -0.00009 0.00020 -0.00003 -0.00012 -0.00017 0.00010 0.00005 0.00008 0.00004 0.00000 -0.00004 -0.00012 -0.00011 -0.00005 -0.00004 0.00002 0.00011 -0.00007 0.00003 -0.00007 -0.00003 0.00002 0.00005 0.00099 0.00100 0.00093 0.00105 0.00106 0.00099 0.00006 -0.00004 0.00009 -0.00001 0.00004 0.00001 0.00003 0.00000 3.62682 3.45164 3.51493 3.05871 3.05820 3.51997 2.71753 2.68768 2.70395 2.70805 1.89294 2.31384 2.79449 2.08140 2.08269 2.58034 2.68026 2.68812 2.65018 2.65712 2.81227 2.66601 2.06530 2.65923 2.06918 2.06832 2.06778 2.08765 2.08769 2.08249 1.78488 1.89323 1.89185 1.67466 2.10683 1.92189 1.92520 1.88027 1.88508 1.87702 1.91804 1.88513 1.87528 1.93123 1.92758 1.92527 2.04713 1.90272 2.33331 2.16816 2.02035 2.09460 2.06280 2.06542 2.15485 1.89519 2.04161 2.34636 2.09677 2.12166 2.06475 2.10116 2.09686 2.08515 2.06175 2.10551 2.11579 2.05721 2.10953 2.11637 1.93225 1.93607 1.93138 1.87802 1.88812 1.89634 1.86150 2.21630 2.20538 3.04641 -1.12841 0.94846 0.07962 -3.07524 1.18120 -1.13542 -3.12032 -1.59327 1.56410 0.36459 -2.76123 2.73270 -0.39312 3.13970 0.00518 -0.00152 3.13719 0.00576 -3.13029 -0.00247 -3.14121 -1.44813 1.68421 2.75470 -0.39614 0.61781 -2.53303 -0.00673 3.12795 -3.13963 -0.00495 3.13499 -0.00749 0.00720 -3.13529 -3.13308 0.01464 -0.00415 -3.13962 -3.12003 0.00436 0.00493 3.12931 3.12298 -0.00554 -0.00195 -3.13047 1.03992 -1.04380 3.13323 -2.09432 2.10515 -0.00101 -0.00744 -3.13172 3.13501 0.01074 0.00149 3.12996 3.13700 -0.01772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.004535 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.911082e-08 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 R30 1 1 2 2 2 2 3 3 4 4 5 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 9 11 5 6 7 12 10 19 13 19 29 19 10 20 21 13 14 15 16 17 18 16 22 17 23 24 25 26 27 28 1.9192 1.8265 1.8601 1.6186 1.6183 1.8625 1.4381 1.4223 1.4309 1.4331 1.0017 1.2244 1.4788 1.1014 1.1021 1.3654 1.4183 1.4225 1.4024 1.4061 1.4882 1.4108 1.0929 1.4072 1.095 1.0945 1.0942 1.1047 1.1048 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 6 6 7 10 13 2 1 1 1 10 10 20 3 3 9 1 1 14 2 2 16 4 4 10 11 11 16 11 11 17 12 12 14 12 12 15 13 13 13 26 26 27 3 3 4 1 2 2 2 2 2 2 3 4 5 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 11 6 7 12 7 12 12 19 19 29 10 20 21 20 21 21 9 13 13 14 15 15 16 17 17 10 18 18 16 22 22 17 23 23 14 24 24 15 25 25 26 27 28 27 28 28 4 8 8 102.2565 108.4619 108.4007 95.9534 120.7129 110.1234 110.3026 107.7312 108.0059 107.5399 109.897 108.0111 107.4395 110.6505 110.4448 110.3117 117.2934 109.0178 133.6872 124.2266 115.7556 120.0134 118.1924 118.342 123.459 108.5872 116.9749 134.4369 120.134 121.564 118.302 120.3873 120.1431 119.4687 118.1337 120.6368 121.2218 117.8711 120.8665 121.2581 110.7095 110.9267 110.6579 107.604 108.1853 108.6513 106.6566 126.9845 126.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 9 9 6 7 12 5 5 6 6 7 7 19 19 10 10 19 19 13 13 1 1 20 20 21 21 3 3 9 9 1 1 15 15 1 1 14 14 2 2 17 17 2 2 16 16 4 4 4 10 10 10 11 11 22 22 11 11 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 11 11 5 5 5 12 12 12 12 12 12 10 10 19 19 13 13 19 19 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 10 20 21 14 15 29 29 29 16 17 16 17 16 17 9 13 4 8 10 18 3 8 3 13 3 13 3 13 4 18 4 18 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 26 27 28 26 27 28 12 24 12 24 12 25 12 174.5105 -64.6885 54.3069 4.617 -176.1472 67.6576 -65.0709 -178.7959 -91.2278 89.6714 20.9389 -158.1619 156.6257 -22.4751 179.8972 0.2925 -0.0867 179.7524 0.3238 -179.3612 -0.1381 -179.9785 -82.9778 96.5054 157.825 -22.6917 35.3864 -145.1304 -0.3789 179.2279 -179.8931 -0.2863 179.6173 -0.4314 0.4122 -179.6366 -179.5053 0.8449 -0.235 -179.8848 -178.7652 0.2432 0.2862 179.2945 178.9375 -0.3156 -0.1125 -179.3656 59.5262 -59.8624 179.4676 -120.0557 120.5558 -0.1143 -0.4296 -179.4318 179.6176 0.6154 0.0828 179.3329 179.735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.24409999999983 AuxInfo=1/0/N:18,14,15,16,17,9,13,11,12,10,19,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29SSOOOO1O1O1CC3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s2;s2;s2;;s1;s3s9;s1;s2;s4s10;s11;s11;s12s14;s12s15;s13;s3s4s8;s9;s9;s14;s15;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.246091 0.000000 3.518553 9.347895 0.000000 4.478060 10.548171 2.268292 0.000000 6.747241 1.688142 9.662064 11.123901 0.000000 6.924403 1.436527 9.771097 10.988529 2.501548 0.000000 6.890049 1.440791 10.209254 11.231553 2.469537 2.502029 0.000000 5.583851 11.614104 2.311727 2.312948 11.890015 12.076248 12.418648 0.000000 1.826580 7.070655 2.429115 3.707477 7.579389 7.430860 7.954866 4.699409 0.000000 2.603824 8.444912 1.424220 2.252364 8.969230 8.845544 9.243691 3.428053 1.461552 0.000000 1.754429 4.496164 5.015305 6.123010 5.072016 5.191755 5.210455 7.211859 2.861982 4.083670 0.000000 4.532942 1.713808 7.674228 8.853087 2.607390 2.604561 2.620110 9.926115 5.412213 6.761781 2.782356 0.000000 3.377811 9.257314 2.263030 1.414937 9.935701 9.667781 9.932643 3.427643 2.620328 1.358739 4.910463 7.580051 0.000000 2.788918 4.001700 5.416296 6.731061 4.580907 4.365265 5.030397 7.715363 3.109036 4.536845 1.396288 2.425808 5.495498 0.000000 2.664107 3.998189 6.143075 7.068972 4.605716 5.000855 4.366519 8.219907 4.152843 5.217365 1.403313 2.423707 5.882058 2.439536 0.000000 4.064785 2.700169 6.803194 8.113947 3.381572 2.982165 3.880152 9.104742 4.500725 5.929979 2.409400 1.398689 6.851078 1.398793 2.804184 0.000000 3.977946 2.701842 7.388542 8.391733 3.419462 3.855007 2.982067 9.530027 5.269941 6.459960 2.412446 1.402574 7.160541 2.807049 1.394112 2.427271 0.000000 3.900555 9.315150 3.718644 2.429089 10.208091 9.700477 9.853351 4.702711 3.476794 2.618603 5.218474 7.701492 1.462557 5.852325 6.013874 7.095348 7.226387 0.000000 4.538889 10.589448 1.399600 1.409265 10.964354 11.036933 11.376660 1.186780 3.619903 2.274624 6.168439 8.895396 2.279045 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6.693213 7.298368 8.071473 8.581149 3.705153 0.000000 2.490742 7.079465 3.393920 4.164797 7.712631 7.271753 8.088691 5.605259 1.101428 2.132771 3.113492 5.363959 2.838570 3.020500 4.480961 4.341308 5.463186 3.179820 4.424438 0.000000 2.483125 6.938044 2.629465 4.323236 7.126220 7.280961 8.072981 4.961994 1.102113 2.130722 3.009436 5.221621 3.404873 2.916469 4.358130 4.215782 5.321319 4.358721 3.976324 1.808467 0.000000 3.072817 4.966801 4.877167 6.288488 5.490455 5.096903 6.194456 7.233522 2.604914 4.055125 2.197467 3.397776 5.087263 1.092913 3.461039 2.155648 3.936507 5.530148 6.188215 2.355320 2.300167 0.000000 2.852836 4.983206 6.125075 7.505954 5.481527 6.209688 5.134555 8.132461 4.636622 5.637531 2.187855 3.405930 6.557253 3.452920 1.094963 3.933081 2.166838 7.050802 7.276293 4.985266 4.872821 4.370982 0.000000 5.061200 2.925021 7.270458 8.782980 3.595657 2.682109 4.408265 9.619322 5.075223 6.539251 3.451629 2.174667 7.568861 2.188390 3.932375 1.094510 3.457577 7.896793 8.627299 4.781503 4.672163 2.496455 5.027328 0.000000 4.944258 2.936319 8.172004 9.702160 3.574428 4.425531 2.711315 10.326406 6.367873 7.630863 3.454939 2.180176 8.633572 3.937797 2.185296 3.458362 1.094222 9.032053 9.450642 6.495351 6.352226 5.030362 2.513773 4.350018 0.000000 4.774600 10.587375 4.315130 2.783463 11.384572 10.904677 11.264197 5.085575 4.171032 3.326239 6.268318 8.822024 2.144277 6.754939 7.257838 8.076973 8.501093 1.104728 4.073685 4.011051 5.174065 6.319089 7.220600 8.640566 9.327039 0.000000 5.406476 10.794742 4.326685 2.789220 11.537529 10.886977 11.679682 5.097932 4.175157 3.331199 6.694035 9.093820 2.147020 6.830656 7.896979 8.118923 9.036291 1.104765 4.085295 3.832216 4.971705 6.140331 8.080349 8.480105 9.977876 1.783018 0.000000 4.038405 9.198938 4.186250 3.420503 10.065084 9.354950 9.993501 5.641192 3.126540 2.833511 5.171115 7.505942 2.141562 5.373660 6.306431 6.629274 7.406666 1.102006 4.457997 2.578801 4.101622 4.831639 6.516937 7.077194 8.321850 1.787380 1.792659 0.000000 7.935413 2.363534 10.383720 12.266526 1.001701 3.050828 3.029476 12.589033 8.612706 10.015455 6.185878 3.664446 11.214665 5.666470 5.643611 4.424576 4.402311 11.756854 11.801302 8.668039 8.090396 6.413470 6.394243 4.359179 4.321300 12.360064 12.490902 11.014781 0.000000 0.9871506 0.0905794 0.0894126 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= 209 209 210 210 210 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 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= 10153 NPrTT= 51148 LenC2= 7873 LenP2D= 24476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1670.45372604395 -1670.37173994914 0.081986094803 -1670.90366786643 -0.531927917283 -1670.79664392010 0.107023946331 -1671.06158433349 -0.264940413397 -1671.13444989219 -0.072865558700 -1671.13837674534 -0.003926853144 -1671.13933150347 -0.000954758135 -1671.13940352917 -0.000072025702 -1671.13940549612 -0.000001966943 -1671.13940731501 -0.000001818897 -1671.13938489613 0.000022418880 -1671.13938501176 -0.000000115626 -1671.13938492949 0.000000082267 -1671.13938509756 -0.000000168065 -1671.13938510734 -0.000000009781 -1671.13938510769 -0.000000000350 -1671.13938510780 -0.000000000108 -1671.13938510779 0.000000000009 -1671.13938511 19 1.667516084135e+03 -7.196340627263e+03 2.228818939580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68256745e-01 6.55378912e-01 5.85159861e-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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012228713 -0.019308953 0.021629237 -0.064334130 -0.075363631 -0.041759044 0.005880882 -0.003081174 -0.005513981 -0.004366209 0.002334075 0.004864165 -0.019496053 -0.043063705 -0.043404914 0.045035437 0.164930599 -0.097178179 0.078858220 -0.034201673 0.176162145 -0.055029263 -0.032193063 -0.028108370 0.009808660 0.016508060 -0.019372183 -0.010404748 0.004230161 -0.008326915 0.000921936 -0.001086418 -0.000112038 -0.057981657 -0.006473430 0.001174730 0.000324415 -0.001277671 -0.001134413 0.006263409 0.005357263 -0.006099352 0.009296205 -0.002430921 0.005657833 0.004547810 0.008990476 -0.012641440 0.008262625 -0.009046954 0.011587303 0.006553833 0.012607720 0.018258547 0.028363108 0.017521403 0.015322496 -0.000044196 -0.003828415 0.002999341 -0.004089634 0.002040413 0.007144299 -0.001829602 0.001287309 -0.002553158 -0.001210530 -0.000571215 0.001079774 0.000743427 -0.000741642 0.001412791 0.000181098 0.001055794 -0.001222580 0.000963927 -0.002072573 -0.003706159 0.000810446 0.001817320 0.000067202 0.001134918 0.000535889 -0.000930279 0.023064379 -0.004475043 0.004703142 0.176162145 0.034982025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1671.23006408975 -1671.23008713086 -0.000023041111 -1671.23008656772 0.000000563144 -1671.23008731236 -0.000000744639 -1671.23008738161 -0.000000069252 -1671.23008743873 -0.000000057119 -1671.23008744068 -0.000000001955 -1671.23008744108 -0.000000000396 -1671.23008744113 -0.000000000046 -1671.23008744118 -0.000000000056 -1671.23008744 10 1.665255429874e+03 -7.078764258512e+03 2.171880691028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V -88.328278 -88.129193 -18.863824 -18.863812 -18.808935 -18.796981 -18.791640 -18.791579 -10.098602 -10.015987 -10.012242 -9.987053 -9.984739 -9.980683 -9.959096 -9.957938 -9.954112 -9.951955 -9.944977 -7.918795 -7.730127 -5.938373 -5.937441 -5.935964 -5.753637 -5.748364 -5.739200 -1.101525 -1.010664 -0.998598 -0.996365 -0.924394 -0.907616 -0.835580 -0.795538 -0.765651 -0.733359 -0.726685 -0.693147 -0.660359 -0.628862 -0.602957 -0.601729 -0.586891 -0.562104 -0.513298 -0.486427 -0.481181 -0.475841 -0.462939 -0.453253 -0.447402 -0.441867 -0.431418 -0.423798 -0.417295 -0.415643 -0.412118 -0.404928 -0.390822 -0.379945 -0.374651 -0.371996 -0.356128 -0.355551 -0.347579 -0.339050 -0.322438 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22727 0.97879 1.00682 1.08586 0.87924 1.78928 1.80313 1.80183 0.21215 0.21025 0.21059 0.58466 0.75882 0.74053 0.32272 0.71186 0.69527 0.74107 1.22732 0.97814 1.00476 1.16388 0.53992 1.79836 1.79581 1.79572 0.20888 0.20879 0.20914 0.71767 0.68738 0.68237 0.49877 0.35929 0.38842 1.13247 0.85916 0.96258 0.90740 1.02467 1.16591 1.21038 0.20342 0.36064 0.41206 1.13247 0.85915 0.96286 0.90908 1.14359 1.09301 1.16213 0.33000 0.28685 0.36476 1.13266 0.85919 0.96535 0.95943 1.07071 1.15175 1.11346 0.37287 0.48890 0.45282 1.13289 0.85885 0.98429 1.01251 1.23295 0.86674 1.15596 0.49537 0.30352 0.46062 1.13289 0.85885 0.98448 1.01273 1.15780 1.16799 0.92929 0.45594 0.46413 0.33831 1.13257 0.85909 0.98808 0.82928 1.16914 1.10165 1.10105 0.30802 0.30899 0.34552 1.17426 0.81416 0.71289 0.84658 0.86338 0.90327 0.90452 0.12434 0.22028 0.22446 1.17434 0.81401 0.76010 0.32420 0.91559 0.79452 0.84626 -0.10592 0.06163 0.12203 1.17447 0.81400 0.74828 0.65593 0.84970 0.86319 0.84938 -0.00681 0.11052 0.12284 1.17440 0.81393 0.75051 0.57702 0.77202 0.91256 0.90349 -0.06512 0.09568 0.12039 1.17445 0.81401 0.77116 0.34948 0.75756 0.88418 0.88156 -0.00639 0.04784 0.10013 1.17434 0.81409 0.75018 0.53531 0.91855 0.85964 0.84782 -0.06626 0.14124 0.14337 1.17437 0.81411 0.75399 0.53278 0.90243 0.86208 0.85111 -0.04164 0.16893 0.18905 1.17439 0.81401 0.75449 0.56358 0.91382 0.85958 0.83898 -0.01883 0.17313 0.18816 1.17440 0.81405 0.75811 0.53829 0.93345 0.84508 0.83152 0.03702 0.14467 0.14582 1.17415 0.81434 0.72517 0.71617 0.95182 0.88949 0.91030 0.20999 0.17000 0.18836 1.17453 0.81422 0.80314 0.17191 0.81491 0.82120 0.81008 0.12232 0.11486 0.13855 0.50619 0.21464 0.50267 0.19451 0.51717 0.22856 0.51156 0.22903 0.50632 0.20771 0.50611 0.20610 0.50294 0.23199 0.50327 0.23660 0.50577 0.25757 0.47362 0.14260 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 S O O O O O O C C C C C C C C C C C H H H H H H H H H H 0.239845 0.994307 -0.238695 -0.243911 -0.567151 -0.503714 -0.502410 -0.143386 -0.788140 0.293236 -0.181487 -0.054882 0.226012 -0.118279 -0.207215 -0.261294 -0.222420 -0.749790 0.214297 0.279172 0.302822 0.254278 0.259414 0.285971 0.287796 0.265067 0.260125 0.236651 0.383781 0.00000 -6.11925682e-01 1.26550201e+00 4.82024062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5554 3.2166 1.2252 3.7771 -174.3279 -123.3375 -125.9531 -29.4702 -20.3406 -4.7757 -33.1217 17.8687 15.2530 -29.4702 -20.3406 -4.7757 -25.7449 -7.0886 41.1019 -61.5159 15.3951 16.0216 -30.0515 -1.0270 31.2563 18.7423 -14893.8131 -818.3009 -711.9661 -806.2672 -1209.0128 52.9304 -33.9541 -184.5694 -41.5784 -2367.7441 -2304.6262 -248.9641 30.2468 -69.8302 -11.0445 0 -1671.2300874 4.795E-9 1.613E-5 -24.6251894,13.2849343,11.340255,-21.9103551,-15.1227392,-3.5506426 C01 [X(C11H10O6S2)] -0.6119257 1.265502 0.4820241 @ 0.000019831 0.000011495 -0.000011145 0.000053751 -0.000031622 -0.000040549 0.000017610 0.000004250 0.000002637 0.000002923 -0.000004492 -0.000014639 0.000001435 0.000012755 0.000031053 -0.000006428 0.000028440 0.000007065 0.000010546 -0.000006291 0.000012136 -0.000000320 0.000003779 -0.000007574 0.000007246 -0.000009851 0.000010822 -0.000011783 0.000001467 -0.000025459 -0.000048398 -0.000035416 0.000031419 -0.000058404 -0.000008193 0.000007238 -0.000009586 0.000002461 0.000017476 0.000034311 0.000010066 -0.000009434 0.000021703 0.000002988 -0.000001143 -0.000012341 0.000021374 -0.000007678 -0.000004686 -0.000001613 -0.000002833 0.000004407 0.000003763 -0.000021299 -0.000016536 0.000001106 0.000011084 -0.000001209 0.000000387 -0.000002037 -0.000003628 0.000011472 -0.000004698 -0.000001923 -0.000001292 0.000002386 -0.000005096 -0.000002019 -0.000002495 0.000004331 -0.000003082 0.000004268 0.000001798 -0.000001507 -0.000002355 0.000001404 -0.000003295 0.000004533 -0.000001338 0.000000818 0.000006743 -0.000001318 -0.000000419 0.000006322 0.000001695 -0.000007529 -0.000001846 292.24409999999983 AuxInfo=1/0/N:18,14,15,16,17,9,13,11,12,10,19,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29SSOOOO1O1O1CC3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s2;s2;s2;;s1;s3s9;s1;s2;s4s10;s11;s11;s12s14;s12s15;s13;s3s4s8;s9;s9;s14;s15;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000194925 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.24409999999983 0 1 AuxInfo=1/0/N:18,14,15,16,17,9,13,11,12,10,19,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29SSOOOO1O1O1CC3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s2;s2;s2;;s1;s3s9;s1;s2;s4s10;s11;s11;s12s14;s12s15;s13;s3s4s8;s9;s9;s14;s15;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26888.inp" -scrdir="/scratch/" chk=000194925-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194925 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000102 0.000030 0.085403 0.031865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.474173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.3981565774 226 520 226 78 78 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 0 292.24409999999983 AuxInfo=1/0/N:18,14,15,16,17,9,13,11,12,10,19,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29SSOOOO1O1O1CC3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s2;s2;s2;;s1;s3s9;s1;s2;s4s10;s11;s11;s12s14;s12s15;s13;s3s4s8;s9;s9;s14;s15;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469251 0.000000 3.481052 9.315069 0.000000 4.759424 10.919084 2.290162 0.000000 6.937192 1.860065 9.403832 11.276296 0.000000 7.206346 1.618595 9.824125 11.320514 2.826041 0.000000 7.160976 1.618334 10.285890 11.804703 2.824757 2.813276 0.000000 5.640215 11.632713 2.370094 2.373466 11.619089 12.179323 12.563874 0.000000 1.919223 7.218260 2.490986 3.737070 7.630751 7.597951 8.211057 4.813472 0.000000 2.793196 8.673289 1.438056 2.270979 9.028351 9.076552 9.620679 3.500822 1.478768 0.000000 1.826532 4.646458 4.928777 6.402299 5.196546 5.414385 5.421697 7.216487 2.916849 4.237669 0.000000 4.607515 1.862467 7.516579 9.093553 2.765368 2.857083 2.859971 9.833519 5.426879 6.862175 2.784132 0.000000 3.753879 9.726705 2.283020 1.430865 10.228811 10.064713 10.610418 3.503450 2.615452 1.365450 5.284797 7.920376 0.000000 2.874384 4.124784 5.348166 6.843611 4.710551 4.525757 5.240319 7.713439 3.114402 4.586955 1.418313 2.413084 5.651780 0.000000 2.760018 4.123526 6.042415 7.516993 4.694861 5.238446 4.536288 8.217365 4.252988 5.461238 1.422484 2.409843 6.461548 2.460369 0.000000 4.171556 2.811326 6.705432 8.247278 3.526425 3.134748 4.099085 9.063106 4.512735 5.987710 2.451724 1.402427 7.045229 1.410782 2.838128 0.000000 4.092274 2.816451 7.273179 8.814876 3.513144 4.106297 3.149817 9.496677 5.365426 6.683170 2.455361 1.406105 7.711210 2.843791 1.407203 2.473535 0.000000 4.419640 10.044672 3.760039 2.488755 10.788177 10.265062 10.854348 4.819258 3.428797 2.631457 5.798412 8.296602 1.488196 6.096915 6.935713 7.421828 8.125771 0.000000 4.632698 10.694464 1.422251 1.433050 10.819166 11.190293 11.625630 1.224433 3.690732 2.310106 6.225816 8.879227 2.317042 6.693214 7.298368 8.071473 8.581150 3.705152 0.000000 2.490742 7.079466 3.393920 4.164797 7.712631 7.271753 8.088691 5.605259 1.101429 2.132771 3.113492 5.363959 2.838569 3.020501 4.480961 4.341308 5.463187 3.179820 4.424437 0.000000 2.483125 6.938043 2.629465 4.323236 7.126219 7.280960 8.072980 4.961994 1.102113 2.130723 3.009436 5.221620 3.404874 2.916470 4.358130 4.215782 5.321319 4.358721 3.976324 1.808468 0.000000 3.072817 4.966801 4.877168 6.288488 5.490454 5.096903 6.194455 7.233523 2.604915 4.055126 2.197467 3.397776 5.087264 1.092913 3.461038 2.155648 3.936507 5.530149 6.188215 2.355320 2.300167 0.000000 2.852836 4.983205 6.125075 7.505955 5.481526 6.209687 5.134554 8.132461 4.636622 5.637531 2.187855 3.405929 6.557254 3.452920 1.094963 3.933081 2.166838 7.050801 7.276293 4.985267 4.872821 4.370982 0.000000 5.061200 2.925021 7.270458 8.782980 3.595656 2.682108 4.408263 9.619322 5.075224 6.539252 3.451628 2.174666 7.568862 2.188390 3.932374 1.094509 3.457577 7.896794 8.627300 4.781504 4.672163 2.496455 5.027327 0.000000 4.944257 2.936318 8.172004 9.702160 3.574427 4.425531 2.711314 10.326406 6.367873 7.630863 3.454939 2.180176 8.633572 3.937796 2.185296 3.458362 1.094221 9.032052 9.450642 6.495351 6.352226 5.030361 2.513772 4.350017 0.000000 4.774601 10.587375 4.315130 2.783463 11.384572 10.904677 11.264197 5.085575 4.171033 3.326240 6.268318 8.822024 2.144277 6.754940 7.257839 8.076973 8.501093 1.104727 4.073685 4.011051 5.174066 6.319090 7.220601 8.640567 9.327039 0.000000 5.406476 10.794741 4.326684 2.789219 11.537528 10.886976 11.679681 5.097931 4.175156 3.331199 6.694034 9.093819 2.147020 6.830656 7.896978 8.118923 9.036291 1.104765 4.085294 3.832215 4.971705 6.140331 8.080349 8.480105 9.977875 1.783018 0.000000 4.038405 9.198938 4.186249 3.420503 10.065083 9.354950 9.993500 5.641191 3.126540 2.833511 5.171114 7.505941 2.141562 5.373660 6.306430 6.629273 7.406666 1.102006 4.457997 2.578801 4.101622 4.831639 6.516937 7.077194 8.321849 1.787380 1.792659 0.000000 7.935412 2.363534 10.383720 12.266526 1.001701 3.050828 3.029476 12.589033 8.612706 10.015455 6.185878 3.664446 11.214665 5.666469 5.643611 4.424577 4.402311 11.756854 11.801302 8.668039 8.090396 6.413470 6.394243 4.359179 4.321300 12.360064 12.490902 11.014781 0.000000 C11H10O6S2 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 0 292.24409999999983 AuxInfo=1/0/N:18,14,15,16,17,9,13,11,12,10,19,8,5,6,7,4,3,1,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29SSOOOO1O1O1CC3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s2;s2;s2;;s1;s3s9;s1;s2;s4s10;s11;s11;s12s14;s12s15;s13;s3s4s8;s9;s9;s14;s15;s16;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9871508 0.0905794 0.0894126 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= 10153 NPrTT= 51148 LenC2= 7873 LenP2D= 24476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1670.49229536738 -1670.10161318911 0.390682178268 -1670.58215774783 -0.480544558713 -1669.65584677320 0.926310974625 -1671.19148100873 -1.535634235532 -1671.19103400123 0.000447007506 -1671.22293547254 -0.031901471308 -1671.22891837488 -0.005982902338 -1671.22967457104 -0.000756196168 -1671.22987417562 -0.000199604577 -1671.22989552362 -0.000021347997 -1671.23007436166 -0.000178838046 -1671.23007235368 0.000002007986 -1671.23007482613 -0.000002472455 -1671.23007459676 0.000000229375 -1671.23007488480 -0.000000288041 -1671.23007489883 -0.000000014029 -1671.23007490076 -0.000000001930 -1671.23007490087 -0.000000000109 -1671.23007490087 -0.000000000004 -1671.23007490089 -0.000000000020 -1671.23007490 21 1.665255430451e+03 -7.078764298651e+03 2.171880636722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857075. 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= 25651 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= 1.28D-14 1.11D-09 XBig12= 6.41D+02 1.29D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.28D-14 1.11D-09 XBig12= 2.29D+02 3.93D+00. 87 vectors produced by pass 2 Test12= 1.28D-14 1.11D-09 XBig12= 1.05D+00 1.74D-01. 87 vectors produced by pass 3 Test12= 1.28D-14 1.11D-09 XBig12= 1.93D-03 9.68D-03. 82 vectors produced by pass 4 Test12= 1.28D-14 1.11D-09 XBig12= 7.51D-07 9.94D-05. 18 vectors produced by pass 5 Test12= 1.28D-14 1.11D-09 XBig12= 8.48D-11 7.38D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.11D-09 XBig12= 1.19D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 451 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.788 -1.738 137.950 -4.285 -8.952 140.406 512.429 5.246 298.259 -0.488 -41.270 340.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1634.200S Thu Nov 2 08:36:25 2017 -88.32828 -88.12919 -18.86382 -18.86381 -18.80894 -18.79698 -18.79164 -18.79158 -10.09860 -10.01598 -10.01224 -9.98706 -9.98474 -9.98069 -9.95910 -9.95794 -9.95412 -9.95196 -9.94497 -7.91880 -7.73013 -5.93838 -5.93744 -5.93597 -5.75364 -5.74837 -5.73920 -1.10152 -1.01067 -0.99860 -0.99636 -0.92439 -0.90762 -0.83558 -0.79554 -0.76565 -0.73336 -0.72669 -0.69315 -0.66036 -0.62886 -0.60296 -0.60173 -0.58689 -0.56211 -0.51330 -0.48643 -0.48118 -0.47584 -0.46294 -0.45325 -0.44740 -0.44187 -0.43142 -0.42380 -0.41730 -0.41564 -0.41212 -0.40493 -0.39082 -0.37995 -0.37465 -0.37200 -0.35613 -0.35555 -0.34758 -0.33905 -0.32244 -0.30365 -0.29296 -0.28152 -0.28054 -0.27322 -0.27082 -0.26484 -0.25329 -0.23687 -0.22556 -0.12815 -0.09607 -0.08285 -0.07910 -0.05642 -0.04631 -0.03166 -0.01054 -0.00282 0.00535 0.01100 0.03969 0.04404 0.05826 0.06493 0.06921 0.08223 0.09268 0.10381 0.12028 0.12282 0.12767 0.13867 0.14768 0.15588 0.17203 0.17830 0.19038 0.19905 0.20713 0.22286 0.22747 0.23734 0.24323 0.24760 0.26433 0.26769 0.27081 0.28846 0.29082 0.30108 0.31025 0.31629 0.31856 0.32310 0.33424 0.34861 0.35299 0.35739 0.35949 0.36817 0.37173 0.37465 0.38035 0.38978 0.39868 0.40897 0.41645 0.43371 0.45996 0.46329 0.47875 0.49916 0.50135 0.51373 0.51778 0.56238 0.57345 0.57711 0.58077 0.58260 0.59044 0.59345 0.60403 0.61159 0.64841 0.66842 0.68071 0.69042 0.69699 0.70840 0.72672 0.74349 0.75030 0.77092 0.77919 0.78408 0.78467 0.79902 0.81127 0.82097 0.82392 0.83921 0.84706 0.87067 0.88294 0.91155 0.94021 0.96626 0.97401 0.99557 1.00245 1.00617 1.01868 1.05370 1.07716 1.07956 1.10422 1.15190 1.17385 1.21388 1.24689 1.28902 1.29746 1.30689 1.37013 1.41909 1.55134 1.57921 1.60782 1.73317 4.99952 5.03938 5.07143 5.09278 5.12206 5.23947 7.28925 7.43710 22.24130 22.30702 22.33680 22.50717 22.52541 22.54237 22.59097 22.59398 22.64504 22.66993 22.73821 41.34681 41.40028 41.41718 41.44075 41.47614 41.49865 191.52093 191.69553 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 S O O O O O O C C C C C C C C C C C H H H H H H H H H H 0.239664 0.994419 -0.238683 -0.243925 -0.567177 -0.503755 -0.502389 -0.143372 -0.788101 0.293216 -0.181225 -0.054997 0.225989 -0.118256 -0.207284 -0.261329 -0.222331 -0.749740 0.214262 0.279166 0.302822 0.254236 0.259454 0.285969 0.287779 0.265049 0.260108 0.236649 0.383781 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 17 18 19 S S O O O O O O C C C C C C C C C C C 0.239664 0.994419 -0.238683 -0.243925 -0.183395 -0.503755 -0.502389 -0.143372 -0.206113 0.293216 -0.181225 -0.054997 0.225989 0.135980 0.052170 0.024640 0.065448 0.012066 0.214262 0.00000 -6.35032243e-01 1.34091989e+00 -8.15325050e-02 3.16787590e+02 -1.73788319e+00 1.37950277e+02 -4.28476905e+00 -8.95161244e+00 1.40406028e+02 -5.4804 -1.0478 0.0009 0.0013 0.0026 3.5921 8.4253 18.9437 35.6396 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 7.2249 18.8729 35.6300 41.4818 62.1094 70.9511 92.0139 126.4873 130.0646 156.1518 168.9755 176.2307 200.4296 234.5216 248.5468 266.5566 283.7357 300.5181 306.9017 351.7048 357.2849 383.8572 401.1606 406.9954 484.9663 497.5840 527.9383 558.2152 573.7318 599.0897 614.3880 638.3528 665.2567 693.1922 699.8753 714.1117 765.8061 817.2624 825.1677 832.3527 835.1383 854.2479 882.0608 953.8089 961.8039 965.9494 976.7960 984.7878 1046.3231 1046.8330 1053.4780 1056.3338 1070.3747 1121.9537 1180.5703 1193.5563 1221.3821 1239.0933 1297.1866 1299.8775 1367.0580 1398.2165 1411.2017 1440.3095 1449.7598 1458.2629 1467.2562 1575.0776 1581.7435 1706.9846 1782.7556 2994.5182 3032.0313 3076.5624 3109.9047 3111.9080 3149.0315 3156.4785 3170.3010 3175.3275 3479.2999 8.2999 6.7767 4.8307 8.3001 4.7657 8.9636 8.3359 4.4128 1.1835 7.5104 6.1414 1.7009 5.5237 6.2945 3.0009 3.3085 7.6165 4.7814 4.0134 8.8209 7.8948 6.2483 10.9633 2.9491 5.3909 4.9391 5.4326 10.2882 7.0486 5.7633 6.9788 6.5907 11.7582 7.2838 5.7960 4.7648 9.8936 2.1884 2.2919 3.9708 1.7447 4.8692 2.2954 2.2478 1.3495 11.1588 1.4194 5.7220 1.4484 1.2985 1.8896 3.6741 2.1733 1.3571 2.4100 1.1744 1.7399 1.3272 1.7613 2.2271 4.5530 4.1402 1.2986 1.1628 1.0459 1.9303 1.0592 5.9656 7.4573 8.9845 12.6267 1.0372 1.0568 1.0987 1.1016 1.1054 1.0890 1.0885 1.0968 1.0966 1.0661 0.0003 0.0014 0.0036 0.0084 0.0108 0.0266 0.0416 0.0416 0.0118 0.1079 0.1033 0.0311 0.1307 0.2040 0.1092 0.1385 0.3613 0.2544 0.2227 0.6429 0.5938 0.5424 1.0395 0.2878 0.7470 0.7205 0.8921 1.8888 1.3670 1.2187 1.5521 1.5824 3.0660 2.0621 1.6727 1.4316 3.4186 0.8612 0.9195 1.6208 0.7170 2.0935 1.0522 1.2048 0.7355 6.1345 0.7979 3.2695 0.9343 0.8384 1.2356 2.4155 1.4670 1.0065 1.9791 0.9857 1.5293 1.2006 1.7462 2.2172 5.0133 4.7689 1.5237 1.4213 1.2951 2.4185 1.3435 8.7198 10.9926 15.4242 23.6441 5.4799 5.7239 6.1270 6.2775 6.3073 6.3628 6.3896 6.4951 6.5143 7.6039 1.9067 3.8600 0.9777 0.7715 2.4950 2.6165 0.6397 0.7188 0.0143 2.3507 3.7671 48.6476 2.2916 4.8436 4.9391 31.6016 13.2920 36.0517 7.0142 2.8582 13.4011 0.2016 84.6719 3.0976 3.5129 27.1128 2.2653 209.4753 1.1719 3.8470 2.7971 37.3289 16.6378 35.0132 6.8869 14.1223 1.8055 97.2159 2.9344 102.9451 23.6072 54.7230 27.0201 46.0336 3.9076 90.0445 2.1499 9.5088 4.6645 48.6378 61.1898 173.6972 18.8606 5.1268 129.7449 2.2320 57.7508 7.0948 4.6701 5.5596 11.3621 13.1844 21.9910 29.9343 13.0886 36.8147 17.9433 129.8276 2.8402 50.4181 720.1543 9.1668 6.7714 5.7033 9.4076 4.6235 1.2869 3.3275 1.2917 9.7434 45.5405 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.21 -0.07 0.00 0.09 0.01 -0.11 0.01 -0.04 0.01 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