Gaussian 09 GINC-KIMIK2065 CBGUSER 000194502 EM64L-G09RevD.01 21-Oct-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 154.12339999999995 0 1 AuxInfo=1/0/N:10,8,7,6,9,5,3,4,2,1/E:(7,8)/CRV:5.3,6.2,7.1,8.1/rA:21SOO1O1N2CCCC3CHHHHHHHHHHH/rB:;s1;s1;;s1;s2s6;s1;s2s5;s9;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13252.inp" -scrdir="/scratch/" chk=000194502.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 000194502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 9 10 10 10 3 4 6 8 7 9 9 21 7 11 12 13 14 15 16 17 10 18 19 20 1.4506 1.4492 1.7827 1.7617 1.4616 1.3797 1.2877 1.0132 1.5206 1.1054 1.1078 1.1061 1.1022 1.1017 1.0944 1.0959 1.4917 1.0963 1.1155 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 9 1 1 1 7 7 11 2 2 2 6 6 13 1 1 1 15 15 16 2 2 5 9 9 9 18 18 19 1 1 1 1 1 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 4 6 8 6 8 8 9 21 7 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 5 10 10 18 19 20 19 20 20 119.7412 108.2711 107.4303 111.5328 106.9613 101.2133 119.6677 120.3669 108.8906 111.9845 110.9654 109.7711 109.6848 105.4961 100.5258 108.9367 109.0001 113.7577 113.973 110.0776 111.3488 114.0915 113.4437 104.8386 104.8985 107.4628 119.135 106.2681 134.5952 112.0523 110.3012 111.7325 107.0155 108.9797 106.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 6 6 6 9 9 9 7 7 21 21 1 1 1 11 11 11 12 12 12 2 2 2 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 11 12 7 11 12 7 11 12 15 16 17 15 16 17 15 16 17 6 13 14 5 10 2 10 2 13 14 2 13 14 2 13 14 18 19 20 18 19 20 -62.3372 59.2438 176.8403 71.4428 -166.9762 -49.3797 -175.1078 -53.5268 64.0697 73.8556 -167.7217 -44.2037 -55.8886 62.5341 -173.9479 -172.7387 -54.3159 69.2021 174.6249 54.8258 -65.3056 6.0383 -174.3615 179.8608 0.3998 -39.6845 76.5743 -156.1094 -162.6036 -46.3449 80.9715 81.9209 -161.8203 -34.504 -115.9027 3.2079 121.4663 63.6068 -177.2826 -59.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3568 LenP2D= 12055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.80D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00293 0.00460 0.00869 0.00901 0.01920 0.02425 0.04204 0.04251 0.04767 0.05531 0.05780 0.06481 0.06829 0.07372 0.07481 0.07746 0.08252 0.08407 0.10447 0.11394 0.11620 0.13381 0.14168 0.15741 0.15978 0.16004 0.16030 0.16058 0.16154 0.16163 0.18921 0.21874 0.23133 0.24690 0.25568 0.25834 0.27006 0.28892 0.32082 0.32745 0.33039 0.33120 0.33375 0.33527 0.33589 0.33946 0.34066 0.34181 0.34310 0.35049 0.38011 0.45463 0.50700 0.57871 0.71297 0.92859 RFO step: Lambda=-4.85874680D-08. 1 2 3 0.00187000 0.00000200 0.00000000 0.00000135 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.09605 3.08584 3.73483 3.62927 2.78818 2.64103 2.46105 1.95676 2.85713 2.08319 2.07914 2.09099 2.09183 2.07638 2.07717 2.07654 2.86610 2.08750 2.07926 2.08648 2.12800 1.87243 1.85922 1.90819 1.86381 1.80590 2.02123 1.97471 1.89865 1.82999 1.80307 1.95717 1.99517 1.96406 1.85254 1.90804 1.91867 1.95537 1.94091 1.88813 1.82347 1.87580 1.87393 1.94974 1.95238 1.97832 2.08269 1.92973 2.27075 1.92749 1.93054 1.92089 1.90253 1.88404 1.89743 -0.49508 1.60160 -2.62138 1.84561 -2.34090 -0.28070 -2.45659 -0.35991 1.70029 1.20774 -3.00189 -0.86796 -1.09145 0.98210 3.11603 -3.10432 -1.03077 1.10316 3.12676 1.01453 -1.05564 0.08236 -3.06477 -3.13784 0.01052 -1.26817 0.81329 2.92872 2.99902 -1.20271 0.91273 0.73661 2.81807 -1.34969 -2.04275 0.06495 2.16196 1.09253 -3.08295 -0.98594 -0.00012 -0.00004 -0.00005 -0.00001 0.00001 0.00005 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00009 -0.00023 0.00006 -0.00008 -0.00001 -0.00006 -0.00002 0.00012 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 -0.00009 0.00013 -0.00007 0.00002 -0.00001 0.00023 -0.00004 0.00003 -0.00013 -0.00004 -0.00005 0.00003 0.00000 0.00010 -0.00014 0.00006 -0.00010 -0.00005 0.00010 0.00002 -0.00002 0.00003 -0.00010 0.00002 0.00007 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00006 -0.00010 0.00005 0.00008 -0.00010 0.00006 0.00008 -0.00015 0.00000 0.00003 -0.00075 -0.00080 -0.00073 -0.00070 -0.00075 -0.00068 -0.00067 -0.00072 -0.00066 -0.00152 -0.00163 -0.00172 0.00034 0.00053 0.00037 0.00015 0.00003 0.00010 0.00014 -0.00026 -0.00019 -0.00015 -0.00011 -0.00004 0.00001 -0.00037 -0.00036 -0.00041 -0.00016 -0.00015 -0.00020 -0.00016 -0.00006 -0.00022 -0.00009 0.00004 0.00013 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00009 0.00007 0.00002 -0.00011 -0.00002 0.00018 0.00011 0.00009 0.00002 0.00022 -0.00001 -0.00008 -0.00010 0.00000 0.00000 -0.00001 0.00012 -0.00005 -0.00009 0.00005 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00015 -0.00007 -0.00009 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00090 0.00092 0.00101 0.00075 0.00078 0.00087 0.00077 0.00079 0.00088 -0.00099 -0.00101 -0.00097 -0.00088 -0.00090 -0.00086 -0.00083 -0.00085 -0.00081 -0.00086 -0.00079 -0.00091 0.00033 0.00010 -0.00021 0.00007 0.00015 0.00010 0.00006 -0.00007 -0.00012 -0.00016 0.00009 0.00004 0.00000 -0.00041 -0.00038 -0.00043 -0.00067 -0.00064 -0.00069 -0.00021 0.00004 -0.00045 -0.00003 -0.00004 0.00012 -0.00004 -0.00001 0.00015 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00007 0.00010 0.00000 -0.00015 -0.00011 0.00030 0.00004 0.00010 0.00000 0.00044 -0.00005 -0.00006 -0.00023 -0.00004 -0.00005 0.00002 0.00012 0.00005 -0.00024 0.00010 -0.00013 -0.00005 0.00014 0.00002 -0.00004 0.00005 0.00006 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00009 0.00079 0.00097 0.00109 0.00066 0.00084 0.00095 0.00062 0.00080 0.00091 -0.00174 -0.00181 -0.00171 -0.00158 -0.00165 -0.00154 -0.00151 -0.00157 -0.00147 -0.00238 -0.00242 -0.00263 0.00068 0.00063 0.00016 0.00021 0.00018 0.00020 0.00020 -0.00033 -0.00031 -0.00031 -0.00002 0.00001 0.00001 -0.00078 -0.00074 -0.00084 -0.00083 -0.00079 -0.00090 3.09584 3.08588 3.73438 3.62924 2.78814 2.64115 2.46101 1.95675 2.85729 2.08317 2.07917 2.09096 2.09183 2.07639 2.07716 2.07654 2.86607 2.08750 2.07927 2.08649 2.12793 1.87253 1.85923 1.90805 1.86370 1.80620 2.02127 1.97481 1.89865 1.83043 1.80302 1.95711 1.99494 1.96402 1.85249 1.90806 1.91878 1.95542 1.94068 1.88824 1.82334 1.87575 1.87407 1.94975 1.95234 1.97837 2.08275 1.92969 2.27073 1.92753 1.93055 1.92088 1.90254 1.88408 1.89734 -0.49429 1.60257 -2.62030 1.84626 -2.34007 -0.27975 -2.45597 -0.35911 1.70121 1.20600 -3.00371 -0.86967 -1.09303 0.98045 3.11449 -3.10583 -1.03235 1.10169 3.12439 1.01211 -1.05827 0.08304 -3.06414 -3.13768 0.01074 -1.26799 0.81349 2.92892 2.99869 -1.20302 0.91242 0.73660 2.81807 -1.34968 -2.04354 0.06421 2.16112 1.09170 -3.08374 -0.98683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.006012 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054012e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 9 10 10 10 3 4 6 8 7 9 9 21 7 11 12 13 14 15 16 17 10 18 19 20 1.6384 1.633 1.9764 1.9205 1.4754 1.3976 1.3023 1.0355 1.5119 1.1024 1.1002 1.1065 1.107 1.0988 1.0992 1.0989 1.5167 1.1047 1.1003 1.1041 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 6 7 9 1 1 1 7 7 11 2 2 2 6 6 13 1 1 1 15 15 16 2 2 5 9 9 9 18 18 19 1 1 1 1 1 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 4 6 8 6 8 8 9 21 7 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 5 10 10 18 19 20 19 20 20 121.9254 107.2823 106.5256 109.3314 106.7887 103.4705 115.8078 113.1427 108.7848 104.8507 103.3081 112.1374 114.3151 112.5321 106.1426 109.3224 109.9317 112.0345 111.2061 108.182 104.477 107.4754 107.3683 111.7118 111.8629 113.3496 119.3296 110.5653 130.1042 110.4373 110.6116 110.0589 109.0071 107.9477 108.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 6 6 6 9 9 9 7 7 21 21 1 1 1 11 11 11 12 12 12 2 2 2 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 7 11 12 7 11 12 7 11 12 15 16 17 15 16 17 15 16 17 6 13 14 5 10 2 10 2 13 14 2 13 14 2 13 14 18 19 20 18 19 -28.3659 91.7647 -150.1942 105.7454 -134.1239 -16.0829 -140.752 -20.6213 97.4197 69.1984 -171.9958 -49.7307 -62.5355 56.2702 178.5353 -177.8647 -59.059 63.2062 179.1504 58.1285 -60.4835 4.7189 -175.5981 -179.785 0.603 -72.6606 46.598 167.8034 171.8314 -68.91 52.2953 42.2048 161.4634 -77.3313 -117.0412 3.7215 123.8712 62.5975 -176.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.12339999999995 AuxInfo=1/0/N:10,8,7,6,9,5,3,4,2,1/E:(7,8)/CRV:5.3,6.2,7.1,8.1/rA:21SOO1O1N2CCCC3CHHHHHHHHHHH/rB:;s1;s1;;s1;s2s6;s1;s2s5;s9;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.602215 0.000000 1.450587 3.112834 0.000000 1.449219 2.483351 2.508025 0.000000 4.737903 2.300381 4.775046 4.684244 0.000000 1.782703 2.293574 2.627491 2.678573 4.183095 0.000000 2.691762 1.461583 3.094984 3.245235 2.736860 1.520608 0.000000 1.761659 4.254811 2.595879 2.587131 6.437752 2.739142 4.106325 0.000000 3.833996 1.379737 4.048255 3.525463 1.287668 3.620605 2.456870 5.550251 0.000000 4.226201 2.298265 4.493672 3.443934 2.565254 4.522822 3.693074 5.873237 1.491718 0.000000 2.423900 3.266800 2.921181 3.606204 4.873402 1.105382 2.161310 2.894455 4.507927 5.521553 0.000000 2.412149 2.720385 3.570735 2.901909 4.652486 1.107791 2.162011 2.975162 4.039397 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-1.07089 -0.80992 0.73717 -0.78116 1.34356 0.61337 0.04066 -1.14256 1.31041 0.41140 0.19506 0.03186 0.53418 -0.49910 -0.36137 -0.26949 0.00923 -0.12833 -0.04816 -0.11478 -0.36021 0.42410 -0.10500 -0.03247 -0.01646 0.01179 -0.01065 -0.04024 -0.04263 0.01401 -0.05666 0.01205 -0.01223 -0.01821 -0.02334 -0.00001 0.00191 -0.00075 -0.00847 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74090 1.22760 0.97420 1.00765 1.15801 0.38622 1.79972 1.80026 1.80028 0.20855 0.20810 0.20780 0.74641 0.75215 0.75182 0.43822 0.33277 0.25960 1.13236 0.85929 0.95136 0.87519 1.08575 1.10115 1.25685 0.25991 0.28707 0.45307 1.13252 0.85909 0.95250 1.03313 1.23857 1.22178 0.95378 0.47982 0.46906 0.26495 1.13253 0.85909 0.95259 1.03819 1.20021 1.02274 1.19042 0.42469 0.31859 0.44763 1.15962 0.83064 0.87375 0.73570 0.96327 1.09546 0.92010 0.09365 0.33998 0.33487 1.17415 0.81406 0.71785 0.74577 0.91672 0.88342 0.93153 0.12063 0.14322 0.20181 1.17439 0.81418 0.74789 0.60309 0.83729 0.76512 0.99277 0.03265 0.04851 0.21370 1.17409 0.81422 0.72815 0.76697 0.86178 0.97209 0.95999 0.10816 0.24554 0.20419 1.17456 0.81421 0.79577 0.23406 0.78474 0.93968 0.75910 0.02614 0.09675 0.16748 1.17414 0.81433 0.72516 0.71103 0.96264 0.86025 0.93499 0.25735 0.13838 0.20711 0.50137 0.23650 0.50142 0.22878 0.50664 0.23272 0.51034 0.24285 0.49785 0.20362 0.50286 0.23718 0.50143 0.23412 0.50844 0.25761 0.49525 0.19548 0.50721 0.25464 0.50554 0.24520 1.4923 -1.6633 2.8901 3.6532 -50.3260 -69.6667 -71.5064 -6.4193 7.8230 -3.5919 13.5070 -5.8337 -7.6733 -6.4193 7.8230 -3.5919 -11.7414 -16.8635 -4.8670 -0.2956 15.2559 -2.4910 -13.2430 -5.7323 -7.5520 -1.9011 -1419.0896 -489.5056 -236.5302 -30.7838 16.0043 -60.5181 9.5030 -13.5412 14.2215 -363.9477 -325.5786 -116.4567 12.5327 -18.2254 -13.0433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:10,8,7,6,9,5,3,4,2,1/E:(7,8)/CRV:5.3,6.2,7.1,8.1/rA:21SOO1O1N2CCCC3CHHHHHHHHHHH/rB:;s1;s1;;s1;s2s6;s1;s2s5;s9;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236559 0.000000 1.638362 3.453003 0.000000 1.632956 3.624667 2.860127 0.000000 5.102269 2.330748 4.678501 5.792847 0.000000 1.976385 2.388158 2.917917 2.951161 4.170139 0.000000 2.848945 1.475442 3.042657 3.826637 2.686681 1.511930 0.000000 1.920527 4.998290 2.857039 2.857739 6.742675 3.059885 4.260230 0.000000 4.451376 1.397575 4.274327 4.830506 1.302334 3.690207 2.434251 6.246256 0.000000 5.219162 2.396390 5.110236 5.153826 2.557570 4.766288 3.763075 7.115354 1.516675 0.000000 2.497630 3.373501 3.350224 3.692302 4.828174 1.102378 2.181124 2.867493 4.573750 5.769825 0.000000 2.473397 2.559328 3.725477 2.832713 4.615035 1.100235 2.205977 3.509640 3.922909 4.762929 1.831749 0.000000 2.913268 2.116997 2.508877 4.143166 2.650992 2.183016 1.106506 4.251473 2.699718 4.072384 2.613061 3.110010 0.000000 3.851890 2.125043 4.069393 4.819506 2.627507 2.173029 1.106950 5.047938 2.726449 4.140451 2.497424 2.685405 1.792788 0.000000 2.439427 5.672156 3.081265 3.025560 7.415572 3.995618 5.092704 1.098773 6.862711 7.600249 3.928852 4.404197 4.976618 5.971611 0.000000 2.482845 5.287072 3.769341 3.022220 7.196686 3.173439 4.587004 1.099193 6.627247 7.455265 2.908911 3.318547 4.816067 5.261435 1.819099 0.000000 2.481103 5.238935 2.967545 3.771160 6.686185 3.211709 4.240783 1.098860 6.398859 7.444027 2.720204 3.896425 4.063405 4.901286 1.820449 1.836618 0.000000 6.148387 3.121427 6.140761 6.041772 2.937613 5.457658 4.428111 8.011524 2.165784 1.104660 6.423577 5.338743 4.852855 4.572751 8.559221 8.266190 8.328458 0.000000 4.808408 2.412280 4.940795 4.433665 3.409528 4.561188 3.883164 6.701086 2.164693 1.100298 5.637289 4.384504 4.319578 4.424998 7.122627 6.962175 7.179866 1.795172 0.000000 5.653561 3.161491 5.257921 5.616346 2.898902 5.476381 4.416444 7.562521 2.160578 1.104118 6.461774 5.605564 4.475227 4.874269 7.936308 8.025844 7.865553 1.786347 1.791456 0.000000 6.044200 3.231414 5.504218 6.658312 1.035475 5.198887 3.720896 7.720434 1.956602 2.694366 5.861325 5.608451 3.614497 3.614763 8.347410 8.204348 7.661120 2.850598 3.725884 2.773611 0.000000 2.2250549 0.5527378 0.5182461 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3487 LenP2D= 11546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.18D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -874.180397414543 -874.132029995546 0.048367418997 -874.555402710588 -0.423372715042 -874.578562578987 -0.023159868399 -874.675651349915 -0.097088770927 -874.680917438987 -0.005266089072 -874.682788217958 -0.001870778971 -874.682899269181 -0.000111051223 -874.682905479840 -0.000006210659 -874.682933579363 -0.000028099523 -874.682933712811 -0.000000133447 -874.682933647605 0.000000065206 -874.682933764361 -0.000000116755 -874.682933770590 -0.000000006230 -874.682933770885 -0.000000000295 -874.682933770911 -0.000000000026 -874.682933770923 -0.000000000012 -874.682933770934 -0.000000000011 -874.682933771 18 8.731388517234e+02 -3.484166848903e+03 1.025242619385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.87121449e-01 -6.54379523e-01 1.13703777e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.066803330 -0.065496264 0.079603401 -0.005730460 -0.009368920 0.003601112 -0.006127296 -0.042731703 -0.185337180 -0.073239838 0.160530695 0.065346715 0.009141318 -0.016417993 0.003061097 -0.015190316 -0.058815538 0.040439357 -0.008003713 -0.000592771 -0.005247232 0.071231345 0.007239700 0.016645883 -0.001063008 0.000684078 0.000921733 0.004099216 0.022418310 -0.000489527 0.003207975 0.005537313 -0.005566843 0.000875222 0.008144212 -0.004459842 0.000620591 -0.001144190 0.002146059 0.002682465 -0.004842702 -0.000500713 -0.008776291 0.003049895 -0.004534203 -0.007165055 -0.001366469 0.006147641 -0.004420125 -0.007283619 -0.003295237 -0.006592558 -0.000102469 0.001625704 -0.005233286 -0.007465205 -0.001430847 -0.004657783 -0.000545456 -0.003964474 -0.012461734 0.008569096 -0.004712602 0.185337180 0.039729871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.774308880444 -874.774325913882 -0.000017033438 -874.774325158327 0.000000755555 -874.774325971948 -0.000000813621 -874.774326069342 -0.000000097393 -874.774326079766 -0.000000010424 -874.774326082141 -0.000000002376 -874.774326082177 -0.000000000036 -874.774326082200 -0.000000000022 -874.774326082192 0.000000000008 -874.774326082 10 8.715594365544e+02 -3.372098102301e+03 9.704309163997e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -88.282863 -18.801171 -18.754653 -18.753106 -13.981337 -10.000640 -9.967795 -9.960023 -9.950092 -9.905444 -7.875144 -5.895024 -5.893224 -5.892072 -0.985810 -0.956553 -0.866464 -0.820289 -0.743994 -0.708836 -0.672973 -0.616513 -0.564595 -0.527080 -0.464976 -0.462852 -0.443230 -0.429400 -0.420482 -0.416242 -0.400730 -0.394684 -0.382964 -0.373111 -0.365491 -0.353337 -0.305255 -0.304300 -0.240543 -0.232477 -0.230922 -0.227131 -0.224187 -0.220656 -0.076419 -0.028538 -0.021893 -0.020513 0.015313 0.049665 0.059966 0.082008 0.099789 0.112110 0.116452 0.129407 0.137210 0.149802 0.153156 0.158529 0.179397 0.188404 0.191479 0.221584 0.227991 0.236401 0.241172 0.248946 0.254429 0.280855 0.281247 0.290409 0.307876 0.313650 0.364143 0.391262 0.407613 0.425468 0.445177 0.474565 0.494686 0.543272 0.554713 0.568750 0.603069 0.621624 0.641345 0.657529 0.705110 0.734549 0.751923 0.762061 0.805425 0.821370 0.835107 0.854036 0.867781 0.882934 0.907135 0.936853 0.980788 0.998537 1.019265 1.050889 1.051393 1.073920 1.093941 1.106382 1.129738 1.147995 1.239959 1.255130 1.364537 1.382299 1.492291 1.717419 5.070320 5.093774 5.135342 7.278253 22.390003 22.475675 22.505439 22.592441 22.614333 31.495166 41.411336 41.436539 41.512100 191.503695 121.098198 29.115969 29.119751 29.119760 22.047666 15.958973 15.958560 15.954281 15.954326 15.955431 18.405355 17.467894 17.473507 17.475678 2.482735 2.595063 2.845191 2.056743 1.762003 1.704700 1.484671 1.905631 2.231402 1.643454 1.534750 1.341215 1.437352 1.363284 1.231061 1.622745 1.256016 1.376214 1.390781 1.871629 1.803083 1.328576 1.589067 2.179659 2.145438 2.072252 2.187759 2.298163 2.078085 1.855646 2.971182 2.173793 2.324662 2.631803 2.669346 1.987945 1.137788 1.358926 1.193520 1.182399 1.222108 1.359918 1.184095 1.112577 1.603347 1.145675 1.181876 1.521622 1.540531 1.174877 1.203743 1.452870 1.969065 1.373931 1.421381 1.372194 1.452521 1.805189 1.907409 1.515856 1.592574 2.291573 2.003078 1.858468 2.276508 2.468116 2.345812 2.940448 2.111185 2.780132 2.447147 2.623742 2.595545 2.567873 2.674027 2.717885 2.504009 2.613594 2.725991 2.808159 2.822563 2.957501 3.001044 2.921889 3.035911 2.979781 2.787032 2.720872 2.778968 2.641121 2.624091 2.728069 2.608972 2.686261 2.644986 2.682638 3.002584 3.034030 4.359967 4.009987 4.707055 5.234817 13.864404 13.876932 13.816503 29.693638 57.408215 57.408223 57.395523 57.383773 57.385129 80.069530 105.859154 105.856493 105.846747 495.242374 8.715594365544D+02 PT1150.600S 2017-10-21T00:30:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C H H H H H H H H H H H 1.199736 -0.261989 -0.605191 -0.586682 -0.347029 -0.649165 -0.229592 -0.835172 0.207514 -0.785388 0.262136 0.269799 0.260633 0.246808 0.298527 0.259958 0.264450 0.233952 0.309279 0.238156 0.249259 0.00000 -10.00064 -9.96780 -9.96002 -9.95009 -9.90544 -7.87514 -5.89502 -5.89322 -5.89207 -0.98581 -0.95655 -0.86646 -0.82029 -0.74399 -0.70884 -0.67297 -0.61651 -0.56460 -0.52708 -0.46498 -0.46285 -0.44323 -0.42940 -0.42048 -0.41624 -0.40073 -0.39468 -0.38296 -0.37311 -0.36549 -0.35334 -0.30526 -0.30430 -0.24054 -0.23248 -0.23092 -0.22713 -0.22419 -0.22066 -0.07642 -0.02854 -0.02189 -0.02051 0.01531 0.04966 0.05997 0.08201 0.09979 0.11211 0.11645 0.12941 0.13721 0.14980 0.15316 0.15853 0.17940 0.18840 0.19148 0.22158 0.22799 0.23640 0.24117 0.24895 0.25443 0.28085 0.28125 0.29041 0.30788 0.31365 0.36414 0.39126 0.40761 0.42547 0.44518 0.47457 0.49469 0.54327 0.55471 0.56875 0.60307 0.62162 0.64134 0.65753 0.70511 0.73455 0.75192 0.76206 0.80542 0.82137 0.83511 0.85404 0.86778 0.88293 0.90713 0.93685 0.98079 0.99854 1.01927 1.05089 1.05139 1.07392 1.09394 1.10638 1.12974 1.14800 1.23996 1.25513 1.36454 1.38230 1.49229 1.71742 5.07032 5.09377 5.13534 7.27825 22.39000 22.47568 22.50544 22.59244 22.61433 31.49517 41.41134 41.43654 41.51210 191.50369 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 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 -88.28286 -18.80117 -18.75465 -18.75311 -13.98134 -10.00064 -9.96780 -9.96002 -9.95009 -9.90544 -7.87514 -5.89502 -5.89322 -5.89207 -0.98581 -0.95655 -0.86646 -0.82029 -0.74399 -0.70884 -0.67297 -0.61651 -0.56460 -0.52708 -0.46498 -0.46285 -0.44323 -0.42940 -0.42048 -0.41624 -0.40073 -0.39468 -0.38296 -0.37311 -0.36549 -0.35334 -0.30526 -0.30430 -0.24054 -0.23248 -0.23092 -0.22713 -0.22419 -0.22066 -0.07642 -0.02854 -0.02189 -0.02051 0.01531 0.04966 0.05997 0.08201 0.09979 0.11211 0.11645 0.12941 0.13721 0.14980 0.15316 0.15853 0.17940 0.18840 0.19148 0.22158 0.22799 0.23640 0.24117 0.24895 0.25443 0.28085 0.28125 0.29041 0.30788 0.31365 0.36414 0.39126 0.40761 0.42547 0.44518 0.47457 0.49469 0.54327 0.55471 0.56875 0.60307 0.62162 0.64134 0.65753 0.70511 0.73455 0.75192 0.76206 0.80542 0.82137 0.83511 0.85404 0.86778 0.88293 0.90713 0.93685 0.98079 0.99854 1.01927 1.05089 1.05139 1.07392 1.09394 1.10638 1.12974 1.14800 1.23996 1.25513 1.36454 1.38230 1.49229 1.71742 5.07032 5.09377 5.13534 7.27825 22.39000 22.47568 22.50544 22.59244 22.61433 31.49517 41.41134 41.43654 41.51210 191.50369 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 -0.00001 0.00000 0.00015 0.00241 0.02325 0.00014 0.00001 0.00692 0.00869 0.00117 0.01290 0.01737 -0.00414 -0.00181 0.00212 -0.00332 0.00061 -0.00239 0.00272 -0.00120 -0.00295 -0.00074 0.00000 0.00045 0.00025 -0.00096 0.00057 0.00004 0.00002 -0.00021 -0.00005 0.00018 0.00053 0.02111 0.00091 -0.00061 0.00288 0.00031 0.00009 0.00177 -0.00059 0.00002 -0.00010 0.00210 -0.00167 0.00031 -0.00024 -0.00098 0.00082 0.00051 -0.00061 -0.00051 -0.00086 -0.00187 -0.00343 -0.00158 -0.00170 -0.00106 0.00025 0.00081 0.00029 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22738 0.97733 1.00640 1.14334 0.57523 1.79753 1.79696 1.79684 0.20994 0.20896 0.20876 0.69909 0.70046 0.70132 0.51277 0.37474 0.34927 1.13239 0.85930 0.95267 0.88811 1.03937 1.14024 1.24210 0.22131 0.34467 0.43527 1.13287 0.85894 0.97635 1.02745 1.21940 1.19934 0.83870 0.50529 0.50539 0.30091 1.13288 0.85893 0.97750 1.02448 1.24254 0.87154 1.14248 0.52039 0.31323 0.47242 1.15975 0.83050 0.88192 0.77372 0.98106 1.04844 0.90829 0.17260 0.29835 0.28790 1.17439 0.81400 0.72561 0.78022 0.87422 0.87310 0.87666 0.11764 0.17903 0.19222 1.17438 0.81423 0.74721 0.60751 0.81095 0.80122 0.98688 0.02016 0.07666 0.17751 1.17432 0.81427 0.73391 0.78808 0.77526 0.94809 0.96206 0.14061 0.20856 0.21260 1.17459 0.81420 0.79544 0.24840 0.77755 0.91881 0.76963 0.06522 0.08006 0.14858 1.17418 0.81435 0.72632 0.71031 0.92785 0.87572 0.93835 0.22030 0.15659 0.21662 0.50621 0.24803 0.50112 0.20318 0.50013 0.22054 0.50550 0.24777 0.50078 0.20280 0.50235 0.23494 0.50229 0.23631 0.50518 0.25846 0.50505 0.22542 0.50465 0.25265 0.50166 0.25405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C H H H H H H H H H H H 0.972648 -0.255443 -0.564638 -0.556379 -0.342521 -0.607080 -0.216687 -0.757761 0.207518 -0.760596 0.245761 0.295699 0.279328 0.246739 0.296420 0.262716 0.261396 0.236356 0.269533 0.242701 0.244292 0.00000 1.35190371e-01 -1.22303317e+00 1.07989428e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3436 -3.1086 2.7448 4.1612 -45.9199 -75.2808 -71.2652 -12.2365 6.3071 -4.6370 18.2354 -11.1255 -7.1099 -12.2365 6.3071 -4.6370 -37.6764 -44.0742 -13.1584 -22.0885 -7.0019 -10.9579 -21.8932 -13.5609 -11.5250 -4.8942 -1833.4901 -499.5477 -286.9691 -80.1469 -14.1882 -111.5106 -24.0730 -37.7694 -5.1303 -475.3866 -412.0127 -127.3800 -10.2427 -36.9367 -23.8555 0 -874.7743261 4.898E-9 2.651E-5 13.5575733,-8.2715386,-5.2860348,-9.0975416,4.6891817,-3.4475295 C01 [X(C5H11N1O3S1)] 0.1351904 -1.2230332 1.0798943 @ -0.000033561 -0.000035758 -0.000041786 0.000038985 0.000014863 0.000032883 0.000024803 0.000043973 0.000110023 0.000001137 -0.000040218 -0.000007511 -0.000011045 0.000025853 0.000008969 0.000089532 0.000028198 -0.000043988 -0.000049334 -0.000019534 -0.000022532 -0.000002499 -0.000002402 -0.000000579 -0.000027981 -0.000028578 -0.000047577 -0.000004940 -0.000000612 0.000009510 -0.000022928 -0.000013708 -0.000002686 -0.000016123 -0.000004575 0.000001310 0.000002837 0.000012149 -0.000006791 0.000014900 -0.000000740 0.000000265 -0.000005581 0.000002939 -0.000003458 -0.000001145 0.000003651 0.000000810 -0.000000841 0.000001676 0.000004175 -0.000001111 -0.000004129 0.000003426 -0.000002669 0.000000441 0.000010706 0.000008045 0.000012141 0.000005217 -0.000000480 0.000004370 -0.000010388 154.12339999999995 AuxInfo=1/0/N:10,8,7,6,9,5,3,4,2,1/E:(7,8)/CRV:5.3,6.2,7.1,8.1/rA:21SOO1O1N2CCCC3CHHHHHHHHHHH/rB:;s1;s1;;s1;s2s6;s1;s2s5;s9;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000194502 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:10,8,7,6,9,5,3,4,2,1/E:(7,8)/CRV:5.3,6.2,7.1,8.1/rA:21SOO1O1N2CCCC3CHHHHHHHHHHH/rB:;s1;s1;;s1;s2s6;s1;s2s5;s9;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13968.inp" -scrdir="/scratch/" chk=000194502-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 000194502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000114 0.000035 0.034294 0.010355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.607551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.3334258615 130 296 130 44 44 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 21 21 21 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 0 154.12339999999995 AuxInfo=1/0/N:10,8,7,6,9,5,3,4,2,1/E:(7,8)/CRV:5.3,6.2,7.1,8.1/rA:21SOO1O1N2CCCC3CHHHHHHHHHHH/rB:;s1;s1;;s1;s2s6;s1;s2s5;s9;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236560 0.000000 1.638361 3.453004 0.000000 1.632956 3.624666 2.860127 0.000000 5.102270 2.330748 4.678502 5.792847 0.000000 1.976386 2.388158 2.917917 2.951161 4.170139 0.000000 2.848945 1.475443 3.042657 3.826637 2.686681 1.511929 0.000000 1.920527 4.998290 2.857039 2.857739 6.742676 3.059886 4.260231 0.000000 4.451376 1.397575 4.274327 4.830506 1.302333 3.690207 2.434251 6.246256 0.000000 5.219162 2.396390 5.110236 5.153826 2.557570 4.766288 3.763075 7.115354 1.516675 0.000000 2.497630 3.373501 3.350224 3.692302 4.828174 1.102378 2.181124 2.867494 4.573749 5.769825 0.000000 2.473398 2.559328 3.725478 2.832713 4.615035 1.100235 2.205977 3.509640 3.922908 4.762929 1.831749 0.000000 2.913268 2.116997 2.508878 4.143166 2.650991 2.183017 1.106506 4.251474 2.699717 4.072384 2.613061 3.110011 0.000000 3.851890 2.125043 4.069393 4.819505 2.627507 2.173029 1.106950 5.047938 2.726449 4.140451 2.497424 2.685404 1.792787 0.000000 2.439426 5.672156 3.081265 3.025559 7.415572 3.995618 5.092704 1.098773 6.862711 7.600249 3.928853 4.404197 4.976619 5.971610 0.000000 2.482844 5.287072 3.769341 3.022220 7.196686 3.173439 4.587004 1.099192 6.627247 7.455265 2.908911 3.318547 4.816067 5.261435 1.819098 0.000000 2.481103 5.238935 2.967545 3.771159 6.686185 3.211709 4.240783 1.098860 6.398859 7.444027 2.720205 3.896425 4.063406 4.901286 1.820449 1.836617 0.000000 6.148388 3.121427 6.140762 6.041772 2.937613 5.457659 4.428111 8.011525 2.165785 1.104661 6.423577 5.338743 4.852855 4.572751 8.559222 8.266190 8.328458 0.000000 4.808408 2.412280 4.940795 4.433664 3.409528 4.561188 3.883164 6.701087 2.164693 1.100299 5.637289 4.384504 4.319577 4.424997 7.122627 6.962175 7.179866 1.795172 0.000000 5.653562 3.161491 5.257922 5.616346 2.898902 5.476381 4.416444 7.562522 2.160579 1.104118 6.461774 5.605564 4.475227 4.874269 7.936308 8.025845 7.865553 1.786346 1.791456 0.000000 6.044200 3.231414 5.504218 6.658311 1.035475 5.198887 3.720897 7.720434 1.956602 2.694366 5.861325 5.608451 3.614497 3.614763 8.347410 8.204348 7.661120 2.850598 3.725884 2.773611 0.000000 C5H11NO3S 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 0 154.12339999999995 AuxInfo=1/0/N:10,8,7,6,9,5,3,4,2,1/E:(7,8)/CRV:5.3,6.2,7.1,8.1/rA:21SOO1O1N2CCCC3CHHHHHHHHHHH/rB:;s1;s1;;s1;s2s6;s1;s2s5;s9;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2250550 0.5527378 0.5182461 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= 3741 NPrTT= 18387 LenC2= 3487 LenP2D= 11546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.18D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -874.229256263572 -874.345386406644 -0.116130143072 -874.416088825087 -0.070702418443 -873.626800874421 0.789287950666 -874.749542336706 -1.122741462285 -874.757189794843 -0.007647458137 -874.772481349289 -0.015291554446 -874.773698075210 -0.001216725921 -874.774161974542 -0.000463899332 -874.774207986082 -0.000046011540 -874.774210351106 -0.000002365023 -874.774315846629 -0.000105495523 -874.774315882420 -0.000000035792 -874.774315877839 0.000000004581 -874.774315970988 -0.000000093149 -874.774315978690 -0.000000007702 -874.774315980455 -0.000000001765 -874.774315980646 -0.000000000191 -874.774315980669 -0.000000000024 -874.774315981 19 8.715595179889e+02 -3.372098247246e+03 9.704309874150e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.73D-15 1.52D-09 XBig12= 1.74D+02 4.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.73D-15 1.52D-09 XBig12= 1.27D+02 2.36D+00. 63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 4.79D-01 1.07D-01. 63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 1.14D-04 1.49D-03. 34 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 1.37D-08 1.89D-05. 6 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 2.24D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.52D-09 XBig12= 3.88D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.975 -1.682 93.908 6.152 -3.567 80.424 179.394 -17.312 207.060 22.590 -30.820 183.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513S 2017-10-21T00:32:18.000+02:00 -88.28286 -18.80117 -18.75465 -18.75311 -13.98134 -10.00064 -9.96779 -9.96002 -9.95009 -9.90545 -7.87514 -5.89502 -5.89322 -5.89207 -0.98581 -0.95655 -0.86647 -0.82029 -0.74399 -0.70883 -0.67297 -0.61651 -0.56459 -0.52708 -0.46497 -0.46285 -0.44323 -0.42940 -0.42048 -0.41624 -0.40073 -0.39468 -0.38296 -0.37311 -0.36549 -0.35334 -0.30526 -0.30430 -0.24055 -0.23248 -0.23092 -0.22713 -0.22419 -0.22065 -0.07642 -0.02854 -0.02189 -0.02051 0.01531 0.04966 0.05997 0.08201 0.09979 0.11211 0.11646 0.12941 0.13721 0.14981 0.15316 0.15853 0.17940 0.18841 0.19148 0.22158 0.22799 0.23640 0.24117 0.24897 0.25443 0.28086 0.28126 0.29042 0.30788 0.31367 0.36414 0.39126 0.40762 0.42548 0.44518 0.47455 0.49468 0.54327 0.55474 0.56875 0.60307 0.62162 0.64134 0.65752 0.70511 0.73455 0.75192 0.76207 0.80542 0.82137 0.83511 0.85404 0.86778 0.88294 0.90714 0.93684 0.98079 0.99854 1.01927 1.05089 1.05140 1.07393 1.09394 1.10638 1.12974 1.14799 1.23996 1.25514 1.36454 1.38230 1.49229 1.71744 5.07033 5.09377 5.13533 7.27826 22.39000 22.47567 22.50544 22.59244 22.61433 31.49517 41.41134 41.43654 41.51210 191.50370 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 S O O O N C C C C C H H H H H H H H H H H 0.972584 -0.255454 -0.564616 -0.556352 -0.342474 -0.607218 -0.216587 -0.757684 0.207463 -0.760558 0.245782 0.295734 0.279312 0.246739 0.296400 0.262700 0.261378 0.236342 0.269528 0.242693 0.244288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 0.972584 -0.255454 -0.564616 -0.556352 -0.098186 -0.065702 0.309463 0.062794 0.207463 -0.011996 0.00000 -1.23586674e-01 -1.21928891e+00 -1.08547069e+00 1.21974572e+02 -1.68174170e+00 9.39077538e+01 6.15161550e+00 -3.56695653e+00 8.04235881e+01 -83.8629 -3.6642 -3.5026 -0.0006 0.0011 0.0013 12.1310 31.2419 35.3882 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -83.8255 31.1328 35.3314 47.2821 150.6714 158.7478 167.6881 186.1111 220.6062 235.9711 281.2806 317.2256 324.8533 394.7532 446.3926 487.5696 555.4407 571.7843 585.5024 774.5556 790.9023 815.2400 880.8830 907.4625 921.8668 947.9912 973.7368 997.6245 1020.1177 1021.6837 1047.4503 1080.2803 1154.6046 1200.1152 1240.5571 1294.7031 1300.7570 1364.2109 1391.8893 1400.8239 1408.8493 1426.1009 1441.6860 1458.4744 1471.9328 1628.4552 2998.1839 3000.9160 3026.7490 3047.6634 3059.8442 3088.9226 3126.6993 3148.1604 3176.0731 3178.7053 3399.4367 1.0548 4.8105 5.0750 4.1865 2.6586 3.6086 1.6559 2.7340 3.1260 3.2693 2.9263 6.6321 5.0836 2.7698 3.9315 3.9295 3.5386 5.7148 3.7871 2.5130 8.3714 1.1425 3.3770 2.5287 1.7503 1.8930 1.4357 1.9686 1.2907 2.3273 1.5341 2.5998 1.2595 1.2534 1.1994 2.2560 1.1424 1.4564 1.2386 1.1560 1.0555 1.0562 1.0716 1.0929 1.0449 6.7653 1.0573 1.0369 1.0250 1.0636 1.0973 1.0983 1.0999 1.1097 1.1072 1.1072 1.0771 0.0044 0.0027 0.0037 0.0055 0.0356 0.0536 0.0274 0.0558 0.0896 0.1073 0.1364 0.3932 0.3161 0.2543 0.4616 0.5504 0.6432 1.1008 0.7649 0.8883 3.0853 0.4474 1.5439 1.2269 0.8764 1.0023 0.8020 1.1544 0.7914 1.4313 0.9917 1.7875 0.9892 1.0636 1.0876 2.2281 1.1388 1.5970 1.4138 1.3365 1.2343 1.2656 1.3122 1.3697 1.3339 10.5704 5.5997 5.5015 5.5324 5.8206 6.0531 6.1744 6.3357 6.4802 6.5803 6.5916 7.3340 0.6993 4.2810 5.4201 2.0683 2.4788 4.2269 3.5947 6.2394 5.8669 4.5144 18.7001 38.8505 18.0892 2.8641 6.7515 13.4832 4.3995 27.8461 36.9569 12.3398 45.4884 62.0430 26.4954 8.1212 15.4408 6.0213 26.1646 136.3778 152.2271 56.8135 9.1800 49.3170 0.8385 1.9094 17.8677 149.7471 5.1508 5.8712 56.3606 8.9621 11.9089 10.5477 29.3271 24.7804 17.5696 172.6146 10.2324 10.1480 1.6255 7.2875 6.5119 11.4729 7.0091 1.7451 1.6347 1.2878 7.6814 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 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