Gaussian 09 GINC-KIMIK2077 CBGUSER 000093678 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.14879999999994 0 1 AuxInfo=1/0/N:12,6,7,8,11,9,10,5,4,2,3,1/E:(2,3,4)/CRV:7.3,9.1,10.1,12.3/rA:28S3O1OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s1;s3s4s9;s3;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11548.inp" -scrdir="/scratch/" chk=000093678.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093678 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 2 5 9 10 11 10 6 7 8 13 14 15 16 17 18 19 20 21 10 22 23 12 24 25 26 27 28 1.4884 1.8489 1.8057 1.3673 1.4314 1.223 1.5319 1.5316 1.5318 1.096 1.0974 1.0938 1.0962 1.0963 1.096 1.0934 1.0975 1.0953 1.5051 1.09 1.0901 1.5139 1.0957 1.0957 1.0935 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 5 10 1 1 1 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 1 1 1 10 10 22 3 3 4 3 3 3 12 12 24 11 11 11 26 26 27 1 1 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 9 9 11 6 7 8 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 4 9 9 12 24 25 24 25 25 26 27 28 27 28 28 106.0348 108.2167 94.5055 115.5345 108.3159 108.3306 109.2858 110.1983 110.3263 110.3294 112.1585 110.019 113.5859 106.9587 108.5083 105.1787 111.4808 111.3671 111.2333 107.4286 107.5272 107.5976 113.7099 109.7849 112.6508 105.1286 108.3922 106.6805 112.3662 110.6011 110.2041 105.9508 105.5428 112.0322 125.655 108.5311 125.8138 109.0093 109.4545 109.4585 109.7462 109.7511 109.4069 110.9561 110.6015 110.6012 108.8446 108.8539 106.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 9 9 9 2 2 2 5 5 5 11 11 10 10 10 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 22 22 23 23 3 3 3 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 7 8 6 7 8 10 22 23 10 22 23 4 9 12 24 25 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 3 4 26 27 28 26 27 28 26 27 28 170.4164 -70.0582 50.1854 59.9951 179.5204 -60.236 71.4786 -46.695 -171.1225 179.9983 61.8248 -62.6028 0.0001 179.9896 -179.9958 -59.9517 59.9516 45.3156 164.2348 -78.1752 -73.0289 45.8903 163.4803 164.8951 -76.1857 41.4044 60.8245 -59.1484 -179.1682 179.16 59.1871 -60.8327 -58.7659 -178.7388 61.2414 75.5077 -167.0464 -48.3186 -43.4831 73.9628 -167.3094 -165.4817 -48.0358 70.692 -179.6632 0.3262 -58.7776 121.2118 60.199 -119.8116 -179.9994 -59.1036 59.0934 60.1367 -178.9676 -60.7705 -60.1276 60.7682 178.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 145 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5389 LenP2D= 17478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.37D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00239 0.00301 0.00343 0.00352 0.00574 0.00782 0.01153 0.02340 0.02937 0.04453 0.04854 0.05169 0.05405 0.05417 0.05493 0.05546 0.05660 0.05694 0.05724 0.05752 0.05816 0.05862 0.06024 0.07341 0.07652 0.08923 0.11252 0.11355 0.12697 0.13215 0.13685 0.14983 0.15521 0.15726 0.15900 0.15974 0.15996 0.16025 0.16034 0.16089 0.16113 0.16172 0.16236 0.16535 0.17124 0.18738 0.22246 0.22293 0.25205 0.25257 0.26031 0.29288 0.29817 0.30408 0.31220 0.32269 0.33799 0.33993 0.34026 0.34100 0.34128 0.34132 0.34161 0.34171 0.34200 0.34235 0.34308 0.34325 0.34517 0.34656 0.34902 0.35775 0.39538 0.40727 0.50729 0.58345 0.93784 RFO step: Lambda=-2.20946620D-08. 1 2 0.00122768 0.00000074 0.00000056 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.15757 3.87641 3.77716 2.63525 2.83015 2.37770 2.89383 2.90840 2.88987 2.09000 2.09375 2.08576 2.08711 2.08890 2.09176 2.08732 2.09090 2.09629 2.83241 2.07626 2.07361 2.88112 2.08864 2.08795 2.08849 2.08468 2.08477 1.77576 1.77228 1.77356 2.02795 1.87634 1.76229 1.84847 1.98117 2.01919 1.95048 1.94871 1.89905 1.96820 1.87311 1.88940 1.88189 1.93361 1.95516 1.90447 1.89695 1.89025 1.88162 1.96310 1.91677 1.90991 1.87652 1.91247 1.88321 1.97083 1.74356 1.84110 1.97544 1.95948 1.95850 2.15174 1.93172 2.19922 1.86255 1.88710 1.88843 1.96734 1.96799 1.88737 1.91495 1.93595 1.93722 1.89144 1.89159 1.89149 2.96240 -1.24103 0.79410 1.13746 -3.06597 -1.03084 2.82603 0.72274 -1.31101 -1.62947 2.55043 0.51668 -0.00300 3.10597 3.11566 -1.04681 0.99345 1.02815 3.09233 -1.10378 -0.90543 1.15875 -3.03735 3.08903 -1.12997 0.95711 1.05341 -1.06802 3.13299 3.05601 0.93457 -1.14760 -0.90502 -3.02645 1.17456 1.44010 -2.75400 -0.68983 -0.63617 1.45290 -2.76611 -2.93934 -0.85026 1.21390 -1.49884 1.60904 0.46622 -2.70908 2.70553 -0.46977 3.13694 -1.05708 1.04678 1.06793 -3.12608 -1.02222 -1.07525 1.01392 3.11778 -0.00006 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 -0.00003 0.00001 -0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00011 -0.00023 -0.00002 0.00008 0.00004 -0.00009 -0.00009 0.00007 -0.00001 0.00003 -0.00004 0.00010 0.00006 -0.00004 -0.00012 0.00003 0.00003 -0.00005 -0.00005 0.00007 -0.00002 -0.00010 0.00010 -0.00010 0.00006 0.00017 -0.00013 0.00007 -0.00001 -0.00006 -0.00008 0.00010 -0.00003 0.00002 -0.00010 0.00008 -0.00008 -0.00005 0.00000 0.00004 0.00006 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00032 -0.00037 -0.00040 -0.00015 -0.00020 -0.00022 -0.00038 -0.00031 -0.00025 -0.00045 -0.00039 -0.00033 0.00001 0.00011 -0.00008 -0.00011 -0.00009 0.00067 0.00073 0.00063 0.00062 0.00068 0.00058 0.00066 0.00072 0.00061 0.00071 0.00074 0.00078 0.00079 0.00081 0.00086 0.00079 0.00082 0.00086 0.00101 0.00109 0.00093 0.00093 0.00101 0.00086 0.00101 0.00109 0.00093 -0.00053 -0.00043 -0.00055 -0.00044 -0.00058 -0.00047 0.00000 -0.00001 -0.00001 0.00009 0.00009 0.00009 -0.00003 -0.00003 -0.00003 -0.00005 0.00013 0.00007 0.00004 0.00002 0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00014 -0.00004 0.00005 0.00000 0.00011 -0.00001 -0.00008 0.00001 -0.00001 0.00005 -0.00003 0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00010 -0.00004 -0.00004 0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00007 -0.00002 -0.00006 -0.00002 0.00005 -0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00009 0.00002 0.00001 0.00008 0.00001 0.00000 -0.00008 -0.00018 -0.00011 -0.00007 -0.00017 -0.00010 0.00013 0.00006 -0.00006 -0.00002 -0.00005 0.00062 0.00064 0.00071 0.00074 0.00076 0.00084 0.00065 0.00067 0.00075 0.00017 0.00018 0.00018 -0.00001 -0.00001 0.00000 0.00014 0.00014 0.00015 0.00022 0.00026 0.00015 0.00029 0.00034 0.00023 0.00019 0.00024 0.00013 -0.00032 -0.00040 -0.00025 -0.00033 -0.00029 -0.00037 0.00001 0.00001 0.00002 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00001 -0.00006 0.00017 0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00006 -0.00002 0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00010 -0.00019 -0.00002 -0.00006 0.00001 -0.00003 -0.00009 0.00018 -0.00002 -0.00005 -0.00003 0.00010 0.00011 -0.00007 -0.00006 0.00004 0.00006 -0.00007 -0.00008 0.00007 -0.00004 0.00001 0.00006 -0.00014 0.00007 0.00018 -0.00018 0.00009 0.00000 -0.00008 -0.00001 0.00007 -0.00009 0.00000 -0.00005 0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00023 -0.00035 -0.00038 -0.00007 -0.00019 -0.00023 -0.00046 -0.00049 -0.00036 -0.00052 -0.00055 -0.00043 0.00014 0.00017 -0.00014 -0.00013 -0.00015 0.00129 0.00137 0.00134 0.00136 0.00145 0.00142 0.00131 0.00139 0.00136 0.00089 0.00091 0.00096 0.00078 0.00080 0.00086 0.00093 0.00096 0.00101 0.00122 0.00135 0.00108 0.00122 0.00135 0.00108 0.00120 0.00133 0.00106 -0.00086 -0.00083 -0.00080 -0.00077 -0.00087 -0.00084 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00002 3.15751 3.87658 3.77717 2.63526 2.83019 2.37769 2.89379 2.90840 2.88993 2.08998 2.09377 2.08580 2.08709 2.08892 2.09176 2.08730 2.09089 2.09637 2.83241 2.07627 2.07361 2.88111 2.08864 2.08795 2.08849 2.08469 2.08477 1.77578 1.77217 1.77337 2.02794 1.87628 1.76230 1.84844 1.98108 2.01936 1.95046 1.94866 1.89903 1.96830 1.87322 1.88933 1.88183 1.93365 1.95522 1.90440 1.89688 1.89033 1.88158 1.96310 1.91683 1.90977 1.87659 1.91266 1.88303 1.97093 1.74357 1.84103 1.97543 1.95956 1.95841 2.15174 1.93167 2.19926 1.86249 1.88709 1.88841 1.96738 1.96803 1.88736 1.91496 1.93595 1.93720 1.89143 1.89159 1.89150 2.96217 -1.24138 0.79371 1.13739 -3.06616 -1.03107 2.82558 0.72225 -1.31137 -1.62998 2.54988 0.51625 -0.00287 3.10613 3.11553 -1.04694 0.99330 1.02943 3.09370 -1.10244 -0.90406 1.16020 -3.03593 3.09034 -1.12858 0.95847 1.05430 -1.06711 3.13395 3.05679 0.93538 -1.14674 -0.90408 -3.02550 1.17557 1.44133 -2.75265 -0.68875 -0.63495 1.45426 -2.76503 -2.93814 -0.84893 1.21497 -1.49970 1.60821 0.46542 -2.70985 2.70466 -0.47062 3.13694 -1.05708 1.04679 1.06797 -3.12606 -1.02219 -1.07527 1.01390 3.11776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.004481 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.298403e-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 1 1 1 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 2 5 9 10 11 10 6 7 8 13 14 15 16 17 18 19 20 21 10 22 23 12 24 25 26 27 28 1.6709 2.0513 1.9988 1.3945 1.4977 1.2582 1.5313 1.5391 1.5293 1.106 1.108 1.1037 1.1044 1.1054 1.1069 1.1046 1.1065 1.1093 1.4988 1.0987 1.0973 1.5246 1.1053 1.1049 1.1052 1.1032 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 5 10 1 1 1 6 6 7 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 1 1 1 10 10 22 3 3 4 3 3 3 12 12 24 11 11 11 26 26 27 1 1 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 9 9 11 6 7 8 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 4 9 9 12 24 25 24 25 25 26 27 28 27 28 28 101.7437 101.5441 101.6177 116.1932 107.5064 100.9718 105.9095 113.5127 115.6909 111.7543 111.653 108.8076 112.7695 107.3212 108.2547 107.8246 110.7875 112.0223 109.118 108.6874 108.3035 107.8087 112.4772 109.8229 109.4299 107.5166 109.5767 107.8999 112.9205 99.8989 105.4873 113.1841 112.2702 112.214 123.2855 110.6793 126.0058 106.716 108.1227 108.1989 112.7202 112.7574 108.1381 109.7187 110.9216 110.9946 108.3716 108.38 108.3742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 9 9 9 2 2 2 5 5 5 11 11 10 10 10 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 22 22 23 23 3 3 3 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 7 8 6 7 8 10 22 23 10 22 23 4 9 12 24 25 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 3 4 26 27 28 26 27 28 26 27 169.7331 -71.1058 45.4985 65.1718 -175.667 -59.0628 161.9197 41.4101 -75.1153 -93.3615 146.1288 29.6035 -0.1722 177.9587 178.5144 -59.9778 56.9202 58.9086 177.1774 -63.2418 -51.877 66.3918 -174.0274 176.9885 -64.7427 54.8382 60.3561 -61.1933 179.5071 175.0964 53.547 -65.7525 -51.8535 -173.403 67.2975 82.5119 -157.7927 -39.5246 -36.4501 83.2452 -158.4867 -168.4119 -48.7165 69.5516 -85.8774 92.1911 26.7126 -155.2189 155.0154 -26.9161 179.7332 -60.5663 59.9761 61.1881 -179.1114 -58.569 -61.6071 58.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:12,6,7,8,11,9,10,5,4,2,3,1/E:(2,3,4)/CRV:7.3,9.1,10.1,12.3/rA:28S3O1OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s1;s3s4s9;s3;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488438 0.000000 3.962182 4.495412 0.000000 2.985955 3.252090 2.305401 0.000000 1.848869 2.674706 4.999830 4.669022 0.000000 2.746825 3.972317 5.039580 5.112836 1.531874 0.000000 2.746850 3.202859 6.419437 5.732572 1.531581 2.512472 0.000000 2.763208 3.022981 5.059256 5.139464 1.531758 2.514574 2.514381 0.000000 1.805718 2.675159 2.333040 2.432216 2.683925 2.974641 4.086699 2.996653 0.000000 2.755813 3.282239 1.367293 1.223047 4.103016 4.380382 5.390247 4.404314 1.505144 0.000000 5.123184 5.503298 1.431389 2.713609 6.352065 6.412963 7.717559 6.433767 3.668235 2.367619 0.000000 6.355299 6.784981 2.398428 4.203201 7.343060 7.237463 8.795613 7.254316 4.713874 3.663646 1.513908 0.000000 2.826196 4.225506 5.138938 4.974199 2.194139 1.095971 2.892330 3.470700 3.205480 4.397432 6.410782 7.313767 0.000000 3.717542 4.815173 6.053537 6.206315 2.168371 1.097380 2.646108 2.893232 4.027040 5.458658 7.442648 8.184542 1.762671 0.000000 3.141637 4.352447 4.430459 4.982168 2.209978 1.093830 3.475003 2.676971 2.689541 4.049948 5.822069 6.471894 1.777279 1.740484 0.000000 2.949207 2.864746 6.723315 5.824934 2.185637 3.478665 1.096202 2.767876 4.440422 5.619896 7.956752 9.101890 3.875117 3.687912 4.345023 0.000000 2.932114 3.582129 6.707236 5.801103 2.184272 2.767068 1.096275 3.479168 4.424843 5.600377 7.938638 9.086803 2.717794 2.929495 3.831234 1.767303 0.000000 3.742870 4.196167 7.180304 6.715623 2.182354 2.778089 1.095950 2.783808 4.865693 6.262235 8.533333 9.510468 3.302613 2.461078 3.705372 1.768157 1.769011 0.000000 3.136939 3.533654 4.428473 4.980433 2.211063 2.691951 3.480848 1.093423 2.690762 4.048679 5.819066 6.468676 3.670225 3.154295 2.390435 3.829546 4.348836 3.723259 0.000000 3.734161 3.973273 6.058655 6.229406 2.165342 2.870754 2.660162 1.097451 4.035310 5.472857 7.451258 8.185193 3.905303 2.824382 3.099395 2.952362 3.698663 2.477673 1.739635 0.000000 2.880324 2.568493 5.214399 5.061488 2.199564 3.478044 2.881459 1.095264 3.278931 4.480126 6.489767 7.384597 4.323364 3.920192 3.674697 2.702327 3.866986 3.286865 1.775079 1.758986 0.000000 2.415350 2.847422 2.526803 3.084100 2.848194 3.313320 4.291838 2.563659 1.090034 2.086954 3.880556 4.733175 3.843664 4.230734 2.892117 4.539972 4.864970 4.947978 2.021959 3.582811 2.727468 0.000000 2.410077 3.593427 2.532030 3.071960 2.850505 2.541602 4.286736 3.338406 1.090068 2.081583 3.882300 4.740805 2.646378 3.571087 2.032978 4.873947 4.519165 4.940182 2.915261 4.230983 3.911134 1.807728 0.000000 5.284549 5.366773 2.072261 2.687689 6.637933 6.934103 7.930485 6.624639 4.016814 2.646631 1.095736 2.147894 6.988858 7.980765 6.430767 8.020685 8.195857 8.794622 6.086037 7.670553 6.497191 4.110780 4.485441 0.000000 5.288021 5.800592 2.072279 2.687733 6.639916 6.601962 7.931073 6.955891 4.016978 2.646673 1.095695 2.147925 6.415316 7.652142 6.091419 8.217259 8.002680 8.791756 6.429730 7.987584 7.070221 4.483995 4.106193 1.788586 0.000000 7.251364 7.610196 3.355724 4.831826 8.349954 8.270874 9.774369 8.288714 5.688630 4.506727 2.161424 1.093482 8.292347 9.235798 7.531573 10.043918 10.027557 10.526888 7.527930 9.238919 8.365650 5.744984 5.750555 2.496813 2.496808 0.000000 6.504600 7.148741 2.655684 4.630046 7.331715 6.998314 8.809321 7.321752 4.805854 3.950423 2.158082 1.094931 7.024771 7.887941 6.160202 9.240898 9.057851 9.458620 6.489633 8.193139 7.609693 4.905756 4.581080 3.062311 2.496399 1.779897 0.000000 6.501742 6.807294 2.655620 4.629979 7.329853 7.307276 8.808704 7.013042 4.805638 3.950336 2.158116 1.094983 7.543628 8.201833 6.490433 9.069373 9.226060 9.461140 6.154992 7.889500 7.089471 4.572875 4.918308 2.496382 3.062361 1.780041 1.758896 0.000000 1.7724237 0.3702613 0.3386647 -9.95726 -9.94006 -9.92736 -9.90317 -9.89589 -9.89336 -9.89097 -7.78798 -5.80887 -5.80576 -5.79849 -1.04072 -0.96551 -0.95818 -0.77740 -0.74131 -0.70533 -0.64135 -0.63523 -0.62742 -0.57843 -0.52338 -0.49316 -0.47033 -0.46697 -0.44101 -0.43287 -0.41624 -0.41027 -0.40201 -0.38564 -0.37504 -0.36416 -0.35981 -0.35287 -0.34612 -0.33256 -0.32952 -0.32387 -0.31722 -0.30907 -0.30742 -0.29997 -0.26757 -0.23883 -0.20918 -0.17539 -0.04649 0.01249 0.03130 0.04951 0.07119 0.08133 0.08937 0.09376 0.09682 0.10398 0.11151 0.11960 0.13488 0.15172 0.15493 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4.372008 0.000000 2.934443 3.656422 5.962992 5.529972 2.206004 2.808651 1.105398 3.508741 4.720944 5.280676 6.882337 7.795976 2.574304 3.200531 3.814117 1.795563 0.000000 3.822922 4.236929 6.967302 6.075389 2.170224 2.858697 1.106912 2.838563 5.280939 6.003449 7.960394 9.045646 3.170904 2.704205 3.884476 1.792465 1.787623 0.000000 3.275368 3.628473 5.282701 4.058037 2.202329 2.742359 3.507679 1.104561 3.074418 4.004019 6.443135 7.692923 3.788929 3.029160 2.578781 3.810355 4.376645 3.779286 0.000000 3.855163 3.939843 6.638397 5.491769 2.170361 3.040758 2.699715 1.106458 4.454358 5.435246 7.799483 9.005777 4.005883 2.921351 3.468426 2.908177 3.761139 2.556584 1.783254 0.000000 2.802989 2.371176 5.694531 5.136999 2.167447 3.499907 2.861341 1.109310 3.378354 4.684854 7.042908 8.064267 4.325991 3.919155 3.752236 2.624007 3.823784 3.339347 1.808795 1.791456 0.000000 2.440774 2.748543 2.498630 3.325264 3.947659 4.497631 5.069724 4.032528 1.098711 2.179530 3.983512 4.702111 4.836602 5.496227 4.083745 5.074102 5.359393 6.001573 3.816031 5.134407 3.760123 0.000000 2.523997 3.131421 3.305966 2.696221 2.962614 3.318424 4.392398 2.734038 1.097307 2.167306 4.585645 5.719269 3.989693 4.138098 2.746124 4.623504 4.912759 5.089449 2.184071 3.777206 2.849596 1.822871 0.000000 4.775204 6.217725 2.119983 2.722644 5.799609 5.127217 6.770247 6.741115 4.082298 2.718578 1.105259 2.201760 4.665671 6.044598 4.573738 7.364438 6.422729 7.554856 6.467588 7.673260 7.113036 4.509162 4.867158 0.000000 5.437649 6.671157 2.120702 2.680193 6.470679 5.877184 7.684762 7.063796 4.092369 2.697565 1.104897 2.201940 5.719372 6.764443 5.064981 8.204168 7.558291 8.459419 6.548039 8.040309 7.375425 4.355935 4.707984 1.789617 0.000000 6.633247 7.769919 3.397823 4.893298 8.045555 7.579870 8.967291 8.881160 5.778070 4.585890 2.164009 1.105182 7.136566 8.546522 7.008330 9.393642 8.586301 9.857073 8.581449 9.896677 9.054514 5.765020 6.662976 2.549949 2.552969 0.000000 5.972278 6.818307 2.680646 4.659441 7.593205 7.416669 8.592562 8.202970 4.886732 3.994959 2.177760 1.103167 7.179945 8.452691 6.810070 8.850863 8.376325 9.552718 7.875302 9.280532 8.196932 4.588599 5.775378 3.114969 2.548261 1.790792 0.000000 5.371546 6.369525 2.676823 4.683615 7.027023 6.836185 7.782081 7.923267 4.874182 4.006847 2.178715 1.103215 6.371527 7.887353 6.451948 8.074408 7.364943 8.758904 7.805438 8.961141 7.957209 4.728904 5.902239 2.551938 3.115605 1.790925 1.789226 0.000000 1.4265395 0.3888468 0.3537065 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5405 LenP2D= 17424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.50D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -936.800091354097 -936.397238332229 0.402853021868 -936.972579062962 -0.575340730733 -937.101321303567 -0.128742240605 -937.296910594460 -0.195589290893 -937.299640760061 -0.002730165601 -937.302921394045 -0.003280633984 -937.303008592717 -0.000087198672 -937.303030893961 -0.000022301243 -937.303032737092 -0.000001843131 -937.303180037841 -0.000147300749 -937.303179922379 0.000000115462 -937.303180218135 -0.000000295756 -937.303180360300 -0.000000142165 -937.303180376364 -0.000000016064 -937.303180377412 -0.000000001048 -937.303180377616 -0.000000000204 -937.303180377624 -0.000000000008 -937.303180377630 -0.000000000006 -937.303180378 19 9.350084304920e+02 -3.966584368666e+03 1.213975003311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74062439e-01 -2.17079500e+00 4.48655873e-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 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002460067 -0.050471863 0.136778554 -0.009621350 0.106829478 -0.122935002 -0.009526314 -0.019719064 -0.005551378 0.011494166 0.035709305 0.011930026 -0.024731743 -0.040144957 -0.011009491 -0.005076227 -0.005297389 0.004039692 0.001336061 0.008679545 0.001409282 -0.007291348 -0.003468237 -0.006138411 0.038687107 -0.017310591 -0.005825539 -0.022845668 -0.014022327 -0.004175449 0.032100972 0.006867525 0.000691413 -0.004583824 -0.008033813 -0.002191269 0.000909433 0.002395320 0.007500390 -0.006078313 -0.001398269 0.000275294 0.005582929 -0.002096368 -0.002219424 0.000455456 0.004610042 -0.003985790 -0.000752720 0.002165233 0.006665160 -0.001775187 -0.005615637 -0.001498559 0.006253622 -0.003088759 0.000527430 -0.006209667 -0.001999054 -0.000271797 0.001142658 0.008024102 -0.001795586 -0.004052741 -0.006345476 -0.005642320 -0.004107170 -0.007386298 0.000121341 -0.000643787 0.007826591 -0.000961610 -0.000357826 0.006117724 0.005216645 0.005666568 0.002883625 0.000675440 0.000924853 -0.004571868 0.004843408 0.000639992 -0.001138519 -0.006472450 0.136778554 0.026075681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.358798825623 -937.358825487221 -0.000026661598 -937.358818566983 0.000006920238 -937.358825834995 -0.000007268013 -937.358826073262 -0.000000238267 -937.358826096819 -0.000000023557 -937.358826102634 -0.000000005815 -937.358826102796 -0.000000000162 -937.358826102804 -0.000000000008 -937.358826103 9 9.336361831022e+02 -3.919257511966e+03 1.191431646424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 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 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 -88.178809 -18.814731 -18.770515 -18.732301 -10.040669 -9.964174 -9.956243 -9.940875 -9.901186 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0.838844 0.859099 0.875574 0.899874 0.924319 0.939948 0.958581 0.987770 0.996350 1.017577 1.052823 1.059426 1.061343 1.069198 1.079100 1.092562 1.103291 1.131882 1.146397 1.151490 1.217220 1.223933 1.247298 1.274634 1.282696 1.317494 1.471233 1.650036 1.705167 5.097937 5.155635 5.225884 7.411012 22.361776 22.469228 22.480428 22.599554 22.616598 22.622673 22.638238 22.646210 41.434649 41.493008 41.529363 191.647299 121.096564 29.115782 29.117205 29.121237 15.957770 15.959823 15.960713 15.953932 15.956544 15.956140 15.956041 15.956111 18.399045 17.462331 17.466107 17.474257 2.483098 2.812942 2.596295 1.513884 1.581227 1.636326 1.356585 1.364451 2.330419 1.690237 1.695902 1.534533 1.454872 1.199515 1.168996 1.707815 1.311401 1.046292 1.392127 1.352438 1.416627 1.321672 1.167598 1.278801 1.517164 1.100844 1.477588 1.589314 1.961459 1.449448 1.553901 1.749379 2.246251 2.427969 2.190049 2.231065 2.427015 2.153432 2.295447 2.597205 2.153537 1.199158 1.231071 1.151926 1.113209 1.174490 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-0.01284 0.00004 -0.00211 -0.00269 -0.00069 -0.00468 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 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1.00388 1.13476 0.81196 1.79578 1.79981 1.79354 0.21113 0.21079 0.21031 0.66523 0.71433 0.64745 0.49485 0.65037 0.29006 1.13286 0.85900 0.97383 1.03377 1.15916 1.23122 0.85964 0.49800 0.53471 0.33627 1.13244 0.85924 0.95533 0.89374 1.03244 1.19686 1.17783 0.21143 0.40502 0.39104 1.13254 0.85916 0.97535 0.86216 1.25228 1.06037 1.06061 0.44249 0.37942 0.22947 1.17461 0.81394 0.72912 0.60151 0.76681 0.87699 0.83270 0.11550 0.02362 0.04319 1.17422 0.81430 0.72159 0.70873 0.93079 0.93585 0.85253 0.21256 0.23491 0.10847 1.17424 0.81430 0.72298 0.70391 0.88569 0.88476 0.94200 0.16653 0.16087 0.23084 1.17422 0.81433 0.72142 0.70368 0.90878 0.86682 0.94436 0.20762 0.12260 0.23155 1.17434 0.81403 0.71981 0.82927 0.86652 0.85442 0.92828 0.14872 0.18251 0.20924 1.17463 0.81406 0.80632 0.22369 0.81267 0.75109 0.87830 0.02600 0.14940 0.03785 1.17445 0.81423 0.75148 0.60054 0.78820 0.95657 0.82829 0.05749 0.16394 0.09247 1.17421 0.81437 0.72618 0.68337 0.88988 0.91908 0.91319 0.15898 0.20339 0.18765 0.50837 0.27235 0.50539 0.27307 0.50568 0.22046 0.50504 0.23235 0.50911 0.26796 0.50650 0.27370 0.51157 0.27571 0.50609 0.26791 0.49777 0.22152 0.50082 0.19454 0.50445 0.21605 0.51297 0.25775 0.51231 0.25505 0.50693 0.28033 0.50849 0.25897 0.50840 0.25827 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 S O O O C C C C C C C C H H H H H H H H H H H H H H H H 0.616129 -0.618471 -0.255358 -0.253841 0.022010 -0.693965 -0.686121 -0.695365 -0.727142 0.325971 -0.227662 -0.670302 0.219278 0.221546 0.273856 0.262602 0.222932 0.219803 0.212724 0.226002 0.280701 0.304633 0.279503 0.229289 0.232638 0.212744 0.232536 0.233331 0.00000 4.15158220e-01 9.00936511e-02 1.18052598e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0552 0.2290 3.0006 3.1890 -65.4293 -80.5905 -97.0177 2.6523 -6.3084 4.9976 15.5832 0.4220 -16.0052 2.6523 -6.3084 4.9976 61.4191 104.9904 106.9753 7.5678 33.5073 46.3168 30.7398 39.0609 15.7076 4.7384 -2937.5115 -532.6933 -851.6679 -25.4207 -124.2324 -37.7142 20.8303 -221.5963 21.9608 -628.5327 -688.6539 -218.0025 2.9124 -55.8846 -8.2710 0 -937.3588261 8.478E-9 1.521E-5 11.585733,0.3137629,-11.8994959,1.9718995,-4.6901077,3.7156049 C01 [X(C8H16O3S1)] 0.4151582 0.0900937 1.180526 @ -0.000018322 0.000024002 -0.000074024 0.000027775 0.000009141 0.000058943 0.000018106 0.000011461 -0.000014200 -0.000004821 0.000005004 -0.000002334 -0.000016674 -0.000026575 0.000028073 0.000003175 0.000028941 -0.000003808 0.000000506 -0.000003990 -0.000005509 -0.000007432 -0.000024143 0.000017273 0.000028256 -0.000001763 0.000011360 -0.000017160 -0.000023210 0.000011689 -0.000001435 -0.000006944 0.000002318 -0.000000555 -0.000002587 -0.000006271 0.000000682 -0.000001773 -0.000005437 -0.000004103 -0.000008998 0.000002275 0.000014046 -0.000003458 0.000002115 0.000005095 0.000008243 0.000006270 0.000001766 0.000011916 0.000000053 0.000005557 0.000002159 0.000011362 -0.000005952 0.000008091 0.000007106 -0.000003656 0.000006881 -0.000014396 -0.000009403 0.000016351 -0.000018835 -0.000008835 -0.000002241 -0.000005417 -0.000006952 0.000002532 -0.000006948 -0.000001135 -0.000004994 0.000003342 -0.000001193 -0.000006525 -0.000000214 0.000000787 -0.000007984 -0.000000656 0.000002259 -0.000007462 -0.000004145 -0.000000380 -0.000002073 0.000000015 176.14879999999994 AuxInfo=1/0/N:12,6,7,8,11,9,10,5,4,2,3,1/E:(2,3,4)/CRV:7.3,9.1,10.1,12.3/rA:28S3O1OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s1;s3s4s9;s3;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000093678 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:12,6,7,8,11,9,10,5,4,2,3,1/E:(2,3,4)/CRV:7.3,9.1,10.1,12.3/rA:28S3O1OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s1;s3s4s9;s3;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12790.inp" -scrdir="/scratch/" chk=000093678-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 000093678 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000453 0.000089 0.086906 0.032338 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.831410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.8308307576 160 364 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:12,6,7,8,11,9,10,5,4,2,3,1/E:(2,3,4)/CRV:7.3,9.1,10.1,12.3/rA:28S3O1OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s1;s3s4s9;s3;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.670914 0.000000 3.523839 4.637569 0.000000 3.697363 5.080348 2.335319 0.000000 2.051306 2.897422 4.950467 4.084307 0.000000 2.905641 4.200604 4.783608 3.370592 1.531348 0.000000 2.788964 3.250218 6.057273 5.448192 1.539061 2.567930 0.000000 2.875115 3.060365 5.580563 4.606825 1.529255 2.591154 2.540071 0.000000 1.998787 2.850234 2.380638 2.459060 3.139167 3.472592 4.422674 3.360019 0.000000 2.928344 4.170272 1.394515 1.258227 3.904099 3.646005 5.201094 4.413535 1.498846 0.000000 4.803762 6.059465 1.497653 2.761596 6.040935 5.560499 7.113498 6.795548 3.771004 2.455884 0.000000 5.660287 6.717791 2.425067 4.249821 7.181148 6.863873 8.115412 7.962699 4.789953 3.723211 1.524621 0.000000 3.056549 4.534799 4.676685 3.503793 2.195011 1.105980 2.788776 3.543652 3.856908 3.768149 5.271890 6.496220 0.000000 3.912000 5.036965 5.831332 4.196010 2.160235 1.107967 2.858138 2.876781 4.466786 4.640982 6.531948 7.881681 1.783382 0.000000 3.115074 4.463360 4.195512 2.438472 2.207162 1.103738 3.535868 2.862104 2.990922 2.928463 4.912470 6.314730 1.790583 1.787316 0.000000 2.907539 2.767746 6.403261 6.084658 2.189760 3.519766 1.104448 2.740600 4.637720 5.644218 7.589751 8.472229 3.793591 3.868021 4.372008 0.000000 2.934443 3.656423 5.962992 5.529971 2.206005 2.808651 1.105398 3.508741 4.720944 5.280676 6.882337 7.795975 2.574303 3.200531 3.814117 1.795563 0.000000 3.822922 4.236929 6.967301 6.075389 2.170224 2.858697 1.106911 2.838563 5.280938 6.003449 7.960394 9.045646 3.170904 2.704205 3.884476 1.792464 1.787624 0.000000 3.275367 3.628472 5.282701 4.058036 2.202328 2.742359 3.507679 1.104560 3.074417 4.004018 6.443135 7.692922 3.788929 3.029160 2.578781 3.810354 4.376645 3.779285 0.000000 3.855162 3.939843 6.638396 5.491769 2.170360 3.040757 2.699715 1.106457 4.454357 5.435246 7.799483 9.005777 4.005883 2.921351 3.468426 2.908177 3.761139 2.556583 1.783254 0.000000 2.802990 2.371176 5.694530 5.136998 2.167447 3.499908 2.861342 1.109310 3.378354 4.684854 7.042908 8.064267 4.325990 3.919155 3.752236 2.624008 3.823784 3.339346 1.808795 1.791455 0.000000 2.440773 2.748543 2.498630 3.325264 3.947659 4.497631 5.069724 4.032528 1.098711 2.179531 3.983512 4.702111 4.836602 5.496227 4.083744 5.074102 5.359393 6.001572 3.816030 5.134406 3.760122 0.000000 2.523996 3.131421 3.305966 2.696221 2.962614 3.318425 4.392399 2.734038 1.097308 2.167307 4.585645 5.719269 3.989693 4.138098 2.746124 4.623504 4.912759 5.089448 2.184071 3.777206 2.849596 1.822871 0.000000 4.775203 6.217726 2.119983 2.722644 5.799609 5.127216 6.770248 6.741115 4.082298 2.718578 1.105259 2.201760 4.665670 6.044597 4.573737 7.364438 6.422729 7.554855 6.467587 7.673259 7.113036 4.509162 4.867159 0.000000 5.437649 6.671158 2.120702 2.680193 6.470679 5.877184 7.684762 7.063796 4.092369 2.697564 1.104897 2.201941 5.719371 6.764443 5.064980 8.204168 7.558290 8.459419 6.548038 8.040308 7.375425 4.355935 4.707984 1.789617 0.000000 6.633247 7.769920 3.397823 4.893298 8.045555 7.579870 8.967292 8.881161 5.778070 4.585891 2.164010 1.105182 7.136566 8.546522 7.008330 9.393642 8.586301 9.857073 8.581448 9.896677 9.054515 5.765021 6.662976 2.549950 2.552970 0.000000 5.972278 6.818307 2.680646 4.659441 7.593204 7.416669 8.592562 8.202970 4.886731 3.994959 2.177760 1.103168 7.179945 8.452691 6.810069 8.850863 8.376324 9.552717 7.875302 9.280531 8.196931 4.588599 5.775378 3.114969 2.548262 1.790792 0.000000 5.371545 6.369525 2.676822 4.683615 7.027023 6.836185 7.782081 7.923266 4.874181 4.006847 2.178715 1.103214 6.371527 7.887353 6.451948 8.074407 7.364942 8.758904 7.805436 8.961140 7.957209 4.728903 5.902239 2.551938 3.115606 1.790925 1.789226 0.000000 C8H16O3S 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 0 176.14879999999994 AuxInfo=1/0/N:12,6,7,8,11,9,10,5,4,2,3,1/E:(2,3,4)/CRV:7.3,9.1,10.1,12.3/rA:28S3O1OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s1;s3s4s9;s3;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4265394 0.3888468 0.3537065 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= 5886 NPrTT= 28740 LenC2= 5405 LenP2D= 17424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.50D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -936.815490164353 -936.833614566255 -0.018124401902 -936.540619990932 0.292994575324 -935.908630222680 0.631989768251 -935.908744261221 -0.000114038541 -936.599591203031 -0.690846941810 -936.852848835262 -0.253257632231 -937.244764424831 -0.391915589569 -937.207373958215 0.037390466616 -937.325384625898 -0.118010667683 -937.315655755112 0.009728870786 -937.353247045861 -0.037591290750 -937.358213266431 -0.004966220570 -937.358844777468 -0.000631511037 -937.358874808344 -0.000030030877 -937.358876264296 -0.000001455952 -937.358876834734 -0.000000570438 -937.358876844915 -0.000000010181 -937.358876847521 -0.000000002606 -937.358876847586 -0.000000000064 -937.358876847627 -0.000000000041 -937.358876848 21 9.336358865745e+02 -3.919256968718e+03 1.191431374538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048467. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.46D-15 1.15D-09 XBig12= 3.09D+02 9.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 2.09D+02 3.23D+00. 84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 5.80D-01 1.06D-01. 84 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 1.73D-04 1.17D-03. 43 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 9.62D-09 1.07D-05. 5 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 7.04D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 6.46D-15 1.15D-09 XBig12= 2.05D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.015 -1.272 121.615 3.491 1.596 96.080 261.115 -28.233 302.378 11.033 0.471 162.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.100S 2017-06-30T03:10:02.000+02:00 -88.17884 -18.81473 -18.77050 -18.73231 -10.04065 -9.96418 -9.95625 -9.94088 -9.90119 -9.89786 -9.89752 -9.89395 -7.77539 -5.79627 -5.79396 -5.78828 -1.01552 -0.93792 -0.87808 -0.75364 -0.72749 -0.69218 -0.63470 -0.63184 -0.61413 -0.57720 -0.51799 -0.49243 -0.45926 -0.44459 -0.43160 -0.41909 -0.40739 -0.40459 -0.39333 -0.38121 -0.36509 -0.36054 -0.35690 -0.35135 -0.34198 -0.33152 -0.32552 -0.31902 -0.31040 -0.30734 -0.30564 -0.29961 -0.26565 -0.23934 -0.20417 -0.18533 -0.08763 -0.03452 -0.02419 0.01347 0.04597 0.07951 0.08340 0.09826 0.10579 0.11024 0.11567 0.12657 0.13072 0.14670 0.15046 0.15548 0.15723 0.16424 0.16655 0.17662 0.18208 0.18264 0.18539 0.19333 0.19497 0.21550 0.23162 0.23646 0.24703 0.26363 0.26505 0.27259 0.28060 0.28225 0.29165 0.29914 0.30599 0.32413 0.33641 0.35451 0.36540 0.37439 0.37890 0.38613 0.42097 0.42562 0.43643 0.45812 0.48740 0.49109 0.50738 0.53544 0.55565 0.56364 0.62244 0.64662 0.68840 0.72434 0.73153 0.75241 0.77085 0.78842 0.79438 0.83882 0.85910 0.87559 0.89984 0.92431 0.93994 0.95858 0.98777 0.99635 1.01755 1.05283 1.05943 1.06135 1.06919 1.07909 1.09256 1.10330 1.13189 1.14639 1.15150 1.21720 1.22393 1.24730 1.27463 1.28270 1.31750 1.47121 1.65007 1.70518 5.09791 5.15561 5.22588 7.41097 22.36179 22.46923 22.48041 22.59954 22.61659 22.62268 22.63824 22.64621 41.43464 41.49302 41.52937 191.64727 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 S O O O C C C C C C C C H H H H H H H H H H H H H H H H 0.615755 -0.618393 -0.255433 -0.253946 0.022143 -0.694068 -0.686016 -0.695407 -0.727159 0.326354 -0.227772 -0.670310 0.219293 0.221584 0.273860 0.262583 0.222924 0.219798 0.212725 0.225992 0.280728 0.304631 0.279529 0.229313 0.232661 0.212751 0.232542 0.233341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.615755 -0.618393 -0.255433 -0.253946 0.022143 0.020669 0.019288 0.024038 -0.143000 0.326354 0.234202 0.008324 0.00000 -5.47866389e-01 1.03109505e+00 4.59086541e-01 1.65015179e+02 -1.27196866e+00 1.21614709e+02 3.49103992e+00 1.59620851e+00 9.60804550e+01 -0.0009 0.0012 0.0025 4.8848 6.7587 11.2659 20.7180 32.9194 55.3296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8728 32.4745 55.2442 76.6290 98.5581 135.7731 174.2364 186.8833 201.4110 218.2964 220.5952 240.2789 248.5887 278.4315 281.0104 287.8224 340.3667 349.1104 386.4800 403.6073 425.4540 448.0761 482.4918 618.2423 733.6627 769.8298 775.4592 798.2213 810.9812 874.1668 929.5598 934.6470 942.9084 959.0198 1013.2562 1017.7784 1025.2485 1069.7427 1114.1065 1134.6750 1152.2247 1172.1615 1219.5398 1245.8258 1248.2734 1263.9642 1355.0413 1379.5620 1386.1360 1401.3508 1405.1518 1414.9317 1452.7623 1463.3211 1466.7105 1469.4586 1472.8594 1476.8412 1482.4734 1486.0130 1494.4959 1607.8788 2954.4348 2968.9629 2975.7317 2997.9605 3010.5902 3048.3553 3056.7532 3068.5734 3069.8775 3075.5253 3081.1892 3086.1634 3088.9630 3094.7072 3110.2842 3178.6939 4.0903 3.3940 2.7523 4.3935 3.6577 4.2549 2.7489 3.2258 1.7708 1.2947 5.4152 1.1336 1.3946 1.3351 3.1834 2.8251 2.9705 3.5876 2.4789 2.3831 3.0796 2.5614 9.6982 4.9823 7.6996 3.5322 2.8990 1.1104 16.7985 1.8715 4.6472 1.5510 1.4204 1.2140 1.4629 1.4945 2.4790 1.4440 2.2070 1.4623 1.7488 1.2590 2.4763 2.8626 1.1504 3.3020 1.3741 1.2088 1.1910 1.2506 1.2001 1.1553 1.0448 1.0398 1.0534 1.0543 1.0628 1.0533 1.0595 1.0672 1.0548 9.6603 1.0381 1.0370 1.0359 1.0359 1.0582 1.0959 1.0974 1.0983 1.1067 1.0992 1.0562 1.1000 1.1002 1.0985 1.1025 1.1101 0.0010 0.0021 0.0049 0.0152 0.0209 0.0462 0.0492 0.0664 0.0423 0.0364 0.1553 0.0386 0.0508 0.0610 0.1481 0.1379 0.2028 0.2576 0.2182 0.2287 0.3284 0.3030 1.3302 1.1220 2.4418 1.2334 1.0271 0.4168 6.5094 0.8426 2.3659 0.7983 0.7440 0.6578 0.8849 0.9121 1.5353 0.9736 1.6140 1.1093 1.3679 1.0192 2.1700 2.6178 1.0561 3.1082 1.4865 1.3555 1.3483 1.4470 1.3961 1.3627 1.2992 1.3119 1.3351 1.3413 1.3584 1.3535 1.3719 1.3885 1.3881 14.7146 5.3389 5.3856 5.4045 5.4858 5.6508 6.0001 6.0414 6.0934 6.1450 6.1260 5.9076 6.1727 6.1850 6.1987 6.2839 6.6088 1.9466 1.2578 1.1969 1.1950 0.7868 2.8429 12.4263 12.8780 0.8261 0.3632 7.0088 0.3251 1.9958 0.5960 3.3764 3.3907 1.2782 15.4714 1.9657 1.5362 1.6693 0.5741 39.1716 1.2507 9.0005 0.0573 2.9010 3.9415 45.9372 1.7071 31.9631 1.8298 0.6391 0.2704 2.3926 0.8392 82.8404 187.6216 2.7796 6.3343 118.6716 12.5169 410.3088 4.8562 0.3048 7.9432 1.8179 34.6405 47.6750 24.7412 8.5293 26.3522 2.3093 12.2565 2.7942 0.8589 4.3579 15.6544 22.1694 12.8202 33.4860 184.9351 21.1478 19.6294 33.6253 20.6304 17.7405 3.5005 12.7821 24.8103 9.1190 28.6229 1.0649 8.4129 17.1352 27.7768 40.5452 1.4959 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.06 0.05 -0.06 0.00 0.07 -0.05 -0.01 -0.02 -0.01 0.02 0.23 0.07 0.00 -0.07 0.13 0.04 -0.12 0.08 0.02 -0.06 0.04 -0.11 -0.08 -0.01 0.06 0.07 -0.02 0.02 0.11 -0.07 -0.06 0.00 -0.13 -0.08 -0.23 0.18 0.13 -0.10 0.16 0.02 -0.22 0.10 0.01 -0.10 0.04 -0.01 -0.02 0.10 0.09 -0.05 0.10 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