Gaussian 09 GINC-KIMIK2028 CBGUSER 000257467 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;s7;s8;s9s10;s6;s12;s4;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21266.inp" -scrdir="/scratch/" chk=000257467.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 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 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 2 3 4 5 6 14 7 8 12 15 16 9 17 10 18 11 19 11 20 21 13 22 23 24 1.4519 1.4503 1.7269 1.7307 1.4865 1.0306 1.3982 1.398 1.51 1.1157 1.1171 1.3982 1.0956 1.3983 1.0951 1.3993 1.0889 1.3992 1.0888 1.0907 1.3306 1.0888 1.0806 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 7 4 4 4 12 12 15 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 6 6 13 12 12 23 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 6 14 14 7 8 8 12 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 13 22 22 23 24 24 120.6839 108.3114 108.8902 105.4694 109.1026 102.9051 117.395 115.5481 110.9951 119.822 119.9206 120.2562 112.8912 107.4393 109.4356 110.3212 110.4543 106.0284 119.9021 120.1981 119.896 119.9049 120.2232 119.868 119.8571 120.0031 120.1395 119.8551 120.0098 120.1348 120.2222 119.8869 119.8907 122.6107 115.1418 122.2472 123.5871 123.0544 113.3531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 14 14 14 1 1 8 8 1 1 7 7 4 4 15 15 16 16 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 6 6 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 6 14 6 14 6 14 7 8 7 8 7 8 12 15 16 12 15 16 9 17 9 17 10 18 10 18 13 22 13 22 13 22 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 23 24 23 24 1.847 135.8741 -128.6427 5.3844 117.0412 -108.9318 -154.5538 25.0425 -20.9798 158.6164 90.6701 -89.7336 83.6353 -154.5096 -39.817 -52.3503 69.5047 -175.8027 -179.8886 0.8174 0.5165 -178.7775 179.8814 -0.8413 -0.5241 178.7532 -86.441 93.3573 153.3421 -26.8595 36.4458 -143.7558 -0.1372 -179.958 179.159 -0.6618 0.1524 179.9627 -179.1275 0.6827 -0.2333 179.9576 179.5873 -0.2218 0.2257 -179.9652 -179.5843 0.2248 179.869 0.7722 0.0849 -179.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5070 LenP2D= 16873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.52D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00168 0.00755 0.01036 0.01654 0.01758 0.01816 0.02099 0.02105 0.02105 0.02107 0.02110 0.02112 0.02115 0.02171 0.03062 0.03283 0.05377 0.05895 0.08631 0.09738 0.10378 0.11151 0.12563 0.12876 0.13488 0.15750 0.15841 0.15991 0.15994 0.16000 0.16001 0.16050 0.16077 0.16567 0.21497 0.21934 0.22001 0.22047 0.22718 0.23317 0.24691 0.25227 0.27609 0.30647 0.32023 0.32229 0.34167 0.34230 0.34734 0.34900 0.34942 0.34948 0.35066 0.35732 0.37896 0.41647 0.41880 0.42880 0.45703 0.45774 0.45939 0.49402 0.52141 0.59689 0.95168 RFO step: Lambda=-1.39284750D-08. 1 2 0.00092926 0.00000079 0.00000051 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.08450 3.08448 3.60633 3.56718 2.83984 1.96967 2.65190 2.65256 2.86518 2.09398 2.08753 2.67343 2.06906 2.67188 2.06810 2.67316 2.06902 2.67514 2.06902 2.06994 2.56296 2.08120 2.07084 2.07186 2.13893 1.84535 1.88130 1.92342 1.87229 1.76711 1.94007 1.79199 1.95010 2.05179 2.06409 2.16686 2.00791 1.82387 1.86631 1.94583 1.93185 1.88049 2.05059 2.10119 2.13107 2.04995 2.10585 2.12716 2.09695 2.08774 2.09848 2.09771 2.08756 2.09791 2.10421 2.08968 2.08925 2.16212 2.03105 2.08989 2.12113 2.11631 2.04548 0.48054 2.56800 -1.86469 0.22278 2.44077 -1.75496 -2.62080 0.49025 -0.28635 2.82470 1.72960 -1.44253 1.38659 -2.75719 -0.76637 -0.60395 1.53545 -2.75690 3.12106 0.00665 0.01197 -3.10243 -3.11985 -0.00034 -0.01097 3.10853 -1.93045 1.19402 2.28020 -0.87851 0.18724 -2.97147 -0.00205 -3.13852 3.11186 -0.02461 0.00006 3.13840 -3.11916 0.01918 -0.00819 -3.13969 3.12824 -0.00326 0.00923 3.14073 -3.12909 0.00241 3.12287 0.00650 -0.00106 -3.11743 -0.00002 -0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00004 0.00008 -0.00027 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00009 0.00005 -0.00001 -0.00009 0.00009 0.00006 0.00008 -0.00002 -0.00003 0.00005 0.00006 0.00015 0.00015 -0.00010 -0.00009 -0.00016 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00003 0.00005 -0.00008 0.00017 0.00035 0.00018 0.00036 0.00022 0.00040 0.00007 0.00009 0.00010 0.00012 0.00011 0.00014 0.00020 0.00022 0.00017 0.00002 0.00003 -0.00001 0.00008 0.00003 0.00006 0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00130 -0.00118 -0.00146 -0.00134 -0.00114 -0.00101 -0.00005 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00021 0.00004 0.00008 -0.00009 -0.00005 -0.00003 -0.00001 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00007 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00007 0.00000 -0.00006 0.00023 0.00024 0.00023 0.00023 0.00024 0.00024 -0.00005 -0.00007 -0.00003 -0.00004 -0.00006 -0.00007 -0.00013 -0.00011 -0.00012 -0.00017 -0.00015 -0.00016 -0.00011 0.00000 -0.00009 0.00002 0.00009 0.00002 0.00008 0.00000 -0.00067 -0.00061 -0.00063 -0.00058 -0.00074 -0.00068 0.00008 0.00008 -0.00003 -0.00003 -0.00005 -0.00006 0.00003 0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00005 -0.00002 0.00006 0.00000 0.00006 0.00011 0.00000 0.00005 -0.00002 0.00002 -0.00005 0.00020 -0.00027 -0.00002 -0.00003 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00010 0.00003 0.00000 -0.00012 0.00008 0.00011 0.00007 -0.00003 -0.00003 0.00006 0.00006 0.00010 0.00007 -0.00006 -0.00005 -0.00011 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00010 0.00005 -0.00014 0.00041 0.00059 0.00041 0.00059 0.00046 0.00064 0.00002 0.00002 0.00007 0.00008 0.00006 0.00006 0.00008 0.00011 0.00005 -0.00015 -0.00012 -0.00017 -0.00002 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00197 -0.00179 -0.00209 -0.00191 -0.00188 -0.00170 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00027 0.00015 0.00009 -0.00004 3.08447 3.08450 3.60628 3.56737 2.83957 1.96964 2.65188 2.65254 2.86522 2.09402 2.08754 2.67345 2.06905 2.67189 2.06810 2.67315 2.06902 2.67514 2.06902 2.06994 2.56291 2.08120 2.07084 2.07186 2.13893 1.84533 1.88140 1.92345 1.87228 1.76699 1.94016 1.79210 1.95016 2.05176 2.06407 2.16692 2.00796 1.82397 1.86638 1.94577 1.93179 1.88038 2.05056 2.10123 2.13106 2.04992 2.10588 2.12717 2.09695 2.08775 2.09847 2.09771 2.08758 2.09790 2.10423 2.08967 2.08924 2.16215 2.03099 2.08993 2.12123 2.11636 2.04534 0.48095 2.56859 -1.86427 0.22337 2.44123 -1.75432 -2.62079 0.49027 -0.28628 2.82478 1.72966 -1.44247 1.38666 -2.75709 -0.76632 -0.60410 1.53534 -2.75708 3.12104 0.00669 0.01194 -3.10241 -3.11983 -0.00033 -0.01095 3.10855 -1.93242 1.19223 2.27811 -0.88042 0.18537 -2.97316 -0.00202 -3.13849 3.11183 -0.02464 0.00003 3.13837 -3.11917 0.01916 -0.00822 -3.13970 3.12821 -0.00326 0.00926 3.14073 -3.12906 0.00241 3.12314 0.00665 -0.00097 -3.11747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.005203 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.821700e-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 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 2 3 4 5 6 14 7 8 12 15 16 9 17 10 18 11 19 11 20 21 13 22 23 24 1.6322 1.6322 1.9084 1.8877 1.5028 1.0423 1.4033 1.4037 1.5162 1.1081 1.1047 1.4147 1.0949 1.4139 1.0944 1.4146 1.0949 1.4156 1.0949 1.0954 1.3563 1.1013 1.0958 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 1 1 7 4 4 4 12 12 15 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 6 6 13 12 12 23 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 6 14 14 7 8 8 12 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 13 22 22 23 24 24 122.5519 105.731 107.7907 110.2039 107.2742 101.2478 111.1581 102.6734 111.7324 117.559 118.2639 124.1519 115.0446 104.4998 106.9315 111.4877 110.6867 107.7444 117.4903 120.3895 122.1011 117.4537 120.6563 121.8775 120.1466 119.6188 120.234 120.1901 119.6084 120.2012 120.5624 119.7299 119.7052 123.8806 116.3705 119.7417 121.5318 121.2558 117.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 14 14 14 1 1 8 8 1 1 7 7 4 4 15 15 16 16 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 6 6 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 6 14 6 14 6 14 7 8 7 8 7 8 12 15 16 12 15 16 9 17 9 17 10 18 10 18 13 22 13 22 13 22 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 23 24 23 27.5329 147.1357 -106.8387 12.7641 139.8457 -100.5515 -150.161 28.0891 -16.4069 161.8432 99.0989 -82.651 79.4457 -157.9756 -43.9096 -34.6037 87.975 -157.959 178.8234 0.3812 0.6859 -177.7563 -178.754 -0.0195 -0.6287 178.1059 -110.6069 68.4124 130.6459 -50.3348 10.7282 -170.2526 -0.1175 -179.8239 178.2962 -1.4101 0.0033 179.8169 -178.7148 1.0989 -0.4695 -179.8911 179.2351 -0.1866 0.5287 179.9505 -179.2839 0.138 178.9273 0.3722 -0.0607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 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2.457938 0.000000 4.660436 5.385203 5.366488 5.388611 2.772997 6.648091 2.452047 2.452779 1.414575 1.415622 0.000000 3.491003 3.626767 3.937882 2.546809 5.166691 1.516186 6.034195 5.800495 7.340296 7.150541 7.819387 0.000000 3.907763 3.616177 4.204419 3.558003 5.734349 2.535927 6.658528 6.339084 8.004753 7.742647 8.472909 1.356258 0.000000 2.366673 3.583403 2.763386 1.042303 3.380482 2.122424 3.870516 4.301684 5.095709 5.427175 5.754564 2.653035 3.751069 0.000000 3.735558 3.935376 4.782750 2.078472 4.775063 1.108085 5.756913 5.029501 6.813761 6.216778 7.007176 2.181168 3.319007 2.589813 0.000000 2.809089 2.372230 4.068374 2.108451 4.082254 1.104674 5.293563 4.238895 6.415725 5.584859 6.533672 2.168516 2.671716 2.972723 1.787255 0.000000 2.922946 4.359542 2.569646 3.866621 2.173174 5.282395 1.094899 3.459782 2.201482 3.939047 3.457233 5.896489 6.497930 3.693783 5.930798 5.552612 0.000000 2.945220 2.712886 4.438807 3.571584 2.175898 4.195858 3.461240 1.094391 3.939802 2.197983 3.456114 5.473091 5.916068 4.452483 4.629525 3.638956 4.345215 0.000000 5.000584 6.166147 5.043823 5.779356 3.406497 7.229938 2.175143 3.940782 1.094879 3.449575 2.181631 8.127503 8.811781 5.763866 7.678052 7.378941 2.537903 5.034594 0.000000 5.010097 5.128646 6.206172 5.584750 3.405781 6.475570 3.939748 2.174293 3.449190 1.094880 2.182224 7.822748 8.387475 6.277204 6.721594 6.066056 5.033820 2.532961 4.353030 0.000000 5.755764 6.441011 6.421108 6.430060 3.868359 7.684975 3.442140 3.442394 2.176613 2.177288 1.095363 8.887609 9.560148 6.776666 7.983058 7.563438 4.364403 4.362052 2.509093 2.509188 0.000000 4.143775 4.578504 4.325095 2.969239 5.732501 2.234975 6.417865 6.486264 7.719193 7.775168 8.312752 1.101325 2.129402 2.704512 2.559709 3.128987 6.152373 6.278836 8.410381 8.501691 9.362617 0.000000 4.766472 4.550603 4.757676 4.476601 6.634672 3.536397 7.451820 7.335777 8.833413 8.735785 9.397523 2.143553 1.095839 4.488250 4.236374 3.763699 7.167796 6.959298 9.577749 9.418581 10.490378 2.475807 0.000000 3.772520 3.037734 4.279348 3.789192 5.543057 2.788944 6.597641 5.987466 7.898591 7.400225 8.242102 2.141154 1.096379 4.217065 3.651656 2.471399 6.560823 5.445007 8.772590 7.966692 9.320120 3.113363 1.871145 0.000000 1.7184749 0.3706775 0.3516384 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5001 LenP2D= 16450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.11D-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= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.239707570392 -951.194249270904 0.045458299488 -951.558889798278 -0.364640527374 -951.686804272382 -0.127914474104 -951.744238303369 -0.057434030987 -951.748479564983 -0.004241261613 -951.749001173654 -0.000521608671 -951.749232414696 -0.000231241042 -951.749243246095 -0.000010831399 -951.749244865225 -0.000001619130 -951.749169969072 0.000074896154 -951.749170115889 -0.000000146817 -951.749170069139 0.000000046749 -951.749170175460 -0.000000106321 -951.749170179111 -0.000000003650 -951.749170179337 -0.000000000227 -951.749170179343 -0.000000000006 -951.749170179357 -0.000000000013 -951.749170179 18 9.496348306907e+02 -4.080829577393e+03 1.257442126067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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. -9.39425453e-01 1.38354252e+00 -4.08080450e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.035673614 0.094335636 -0.050032990 0.067777963 -0.001017952 0.165354642 0.008946615 -0.146824970 -0.109150368 0.021237859 0.040957018 -0.016761407 -0.056477036 0.016049342 0.005832090 -0.006655341 0.015267855 0.006490778 0.005114316 -0.008944200 -0.014085522 0.010189472 0.005543005 0.011725018 -0.004225944 -0.002025352 -0.004474723 -0.001936986 0.003449388 0.005416000 -0.011174813 0.003578220 0.000536637 -0.007485553 0.016601959 -0.009301300 0.010226458 -0.018155949 0.019671706 -0.007558255 -0.007819396 0.002127873 -0.001581215 -0.005384447 0.001286863 0.000257596 -0.004019061 -0.007866652 0.001455864 -0.000478773 0.000797144 0.001113505 -0.001056457 0.000010349 -0.002137630 -0.001378052 -0.002924098 -0.000724579 0.002076042 0.003277315 -0.003219909 0.000859349 0.000293561 0.006815097 -0.000558417 -0.004903524 0.011552660 -0.003005972 -0.005325376 -0.005836531 0.001951184 0.002005984 0.165354642 0.034756984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.821541756589 -951.821554287717 -0.000012531128 -951.821553198649 0.000001089068 -951.821554391191 -0.000001192542 -951.821554401853 -0.000000010661 -951.821554412528 -0.000000010675 -951.821554414630 -0.000000002102 -951.821554414747 -0.000000000118 -951.821554414744 0.000000000003 -951.821554414746 -0.000000000002 -951.821554415 10 9.480180830226e+02 -3.993440681321e+03 1.215142192054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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 -88.297626 -18.768173 -18.766443 -14.038145 -9.964603 -9.942463 -9.939521 -9.939017 -9.934958 -9.934897 -9.934167 -9.912371 -9.900023 -7.888884 -5.908842 -5.907070 -5.905903 -0.973589 -0.881513 -0.832780 -0.809601 -0.722394 -0.705990 -0.705185 -0.643720 -0.603164 -0.576644 -0.552384 -0.516520 -0.499218 -0.464824 -0.440281 -0.437153 -0.430746 -0.418662 -0.409750 -0.404494 -0.388999 -0.381167 -0.356648 -0.348087 -0.342468 -0.332843 -0.318336 -0.273783 -0.261170 -0.255066 -0.252658 -0.243094 -0.241415 -0.233052 -0.219646 -0.094280 -0.079943 -0.064992 -0.037218 -0.019933 -0.005787 0.010930 0.067681 0.077680 0.097883 0.113353 0.114522 0.121873 0.124322 0.130310 0.134559 0.144402 0.145719 0.157158 0.190709 0.198767 0.203255 0.222256 0.238760 0.252190 0.256197 0.270554 0.284086 0.296672 0.305946 0.308789 0.313948 0.317802 0.333091 0.334975 0.340486 0.354971 0.360218 0.372577 0.376311 0.383251 0.386567 0.393251 0.405341 0.413053 0.441330 0.448916 0.457258 0.489133 0.526997 0.538561 0.541774 0.555209 0.566253 0.571422 0.593474 0.602170 0.618340 0.623713 0.638460 0.688770 0.696354 0.718052 0.745297 0.759770 0.796433 0.812945 0.829034 0.843232 0.859592 0.890178 0.906143 0.919232 0.959239 0.968824 0.982080 0.990693 1.016872 1.040880 1.085899 1.096701 1.145715 1.168928 1.189401 1.236862 1.288478 1.300935 1.338179 1.418029 1.455314 1.565190 5.061120 5.096770 5.155277 7.367866 22.254248 22.372086 22.503861 22.527699 22.578277 22.609742 22.643715 22.674776 22.745107 31.423452 41.424400 41.443340 191.608716 121.098160 29.119015 29.118953 22.048191 15.953557 15.958032 15.954818 15.954910 15.956453 15.955751 15.956273 15.957381 15.956965 18.406961 17.468863 17.475494 17.476728 2.561787 2.843248 1.921791 1.534487 1.816127 1.626785 1.618590 2.218973 1.728903 1.491649 1.820760 1.279337 1.264341 1.579934 1.444789 1.896907 1.358857 1.337369 1.413248 1.190706 2.318172 1.365164 1.038974 1.288448 1.413858 1.378722 1.203110 1.848414 1.279652 1.222987 1.943276 2.202620 2.328245 1.509741 1.902566 2.964924 2.046239 1.403384 1.470905 2.614045 2.755182 2.781899 1.335473 1.731945 1.329914 1.159708 1.108442 1.180028 1.222390 1.534810 1.327003 1.383728 1.328403 1.334065 1.427961 0.917047 1.138039 0.769487 1.338739 1.264782 1.321183 1.418168 1.601371 1.536733 1.347151 1.755880 1.546805 1.390483 1.570296 1.642595 1.530664 1.545001 1.651251 1.704485 1.911042 2.172109 1.755560 2.023730 1.747310 1.654041 2.175572 1.906865 1.675884 2.330833 2.080663 2.468486 2.774114 2.067155 2.429588 2.303411 3.085218 2.531438 2.314083 1.967627 1.988188 2.883791 2.540315 2.659998 2.605763 2.758899 2.707180 2.586148 2.682059 2.566336 2.899414 2.941054 2.898324 2.953154 3.034499 3.006819 3.068552 3.112549 3.073288 2.846942 2.619399 2.659605 2.593625 2.769246 2.802178 2.744145 2.745523 3.440407 3.353264 4.410075 3.057602 4.593933 13.843442 13.868198 13.845531 29.744265 57.407851 57.398923 57.407253 57.405941 57.395020 57.394806 57.395252 57.393994 57.382601 80.073949 105.855995 105.853136 495.373881 9.480180830226D+02 PT2137.200S 2018-02-23T03:22:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N C C C C C C C C C H H H H H H H H H H H 1.115686 -0.563459 -0.564416 -0.584721 -0.025539 -0.458054 -0.258343 -0.239389 -0.200942 -0.202742 -0.222100 -0.055826 -0.533739 0.332796 0.231974 0.251799 0.278036 0.268323 0.243493 0.243039 0.240994 0.223771 0.218456 0.260903 0.00000 -9.94246 -9.93952 -9.93902 -9.93496 -9.93490 -9.93417 -9.91237 -9.90002 -7.88888 -5.90884 -5.90707 -5.90590 -0.97359 -0.88151 -0.83278 -0.80960 -0.72239 -0.70599 -0.70519 -0.64372 -0.60316 -0.57664 -0.55238 -0.51652 -0.49922 -0.46482 -0.44028 -0.43715 -0.43075 -0.41866 -0.40975 -0.40449 -0.38900 -0.38117 -0.35665 -0.34809 -0.34247 -0.33284 -0.31834 -0.27378 -0.26117 -0.25507 -0.25266 -0.24309 -0.24141 -0.23305 -0.21965 -0.09428 -0.07994 -0.06499 -0.03722 -0.01993 -0.00579 0.01093 0.06768 0.07768 0.09788 0.11335 0.11452 0.12187 0.12432 0.13031 0.13456 0.14440 0.14572 0.15716 0.19071 0.19877 0.20325 0.22226 0.23876 0.25219 0.25620 0.27055 0.28409 0.29667 0.30595 0.30879 0.31395 0.31780 0.33309 0.33497 0.34049 0.35497 0.36022 0.37258 0.37631 0.38325 0.38657 0.39325 0.40534 0.41305 0.44133 0.44892 0.45726 0.48913 0.52700 0.53856 0.54177 0.55521 0.56625 0.57142 0.59347 0.60217 0.61834 0.62371 0.63846 0.68877 0.69635 0.71805 0.74530 0.75977 0.79643 0.81295 0.82903 0.84323 0.85959 0.89018 0.90614 0.91923 0.95924 0.96882 0.98208 0.99069 1.01687 1.04088 1.08590 1.09670 1.14571 1.16893 1.18940 1.23686 1.28848 1.30093 1.33818 1.41803 1.45531 1.56519 5.06112 5.09677 5.15528 7.36787 22.25425 22.37209 22.50386 22.52770 22.57828 22.60974 22.64371 22.67478 22.74511 31.42345 41.42440 41.44334 191.60872 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 -88.29763 -18.76817 -18.76644 -14.03815 -9.96460 -9.94246 -9.93952 -9.93902 -9.93496 -9.93490 -9.93417 -9.91237 -9.90002 -7.88888 -5.90884 -5.90707 -5.90590 -0.97359 -0.88151 -0.83278 -0.80960 -0.72239 -0.70599 -0.70519 -0.64372 -0.60316 -0.57664 -0.55238 -0.51652 -0.49922 -0.46482 -0.44028 -0.43715 -0.43075 -0.41866 -0.40975 -0.40449 -0.38900 -0.38117 -0.35665 -0.34809 -0.34247 -0.33284 -0.31834 -0.27378 -0.26117 -0.25507 -0.25266 -0.24309 -0.24141 -0.23305 -0.21965 -0.09428 -0.07994 -0.06499 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22733 0.97830 1.00471 1.14658 0.60142 1.79794 1.79589 1.79639 0.20956 0.20949 0.20843 0.70606 0.68251 0.69914 0.52528 0.43543 0.31451 1.13286 0.85891 0.97878 1.02022 1.20596 1.21463 0.84064 0.48863 0.49875 0.30053 1.13287 0.85889 0.98056 1.01203 1.23981 0.97029 1.04764 0.50453 0.35939 0.42419 1.15989 0.83038 0.87353 0.85522 1.03099 0.92977 0.92169 0.34687 0.33393 0.17594 1.17447 0.81391 0.75499 0.55677 0.77832 0.86883 0.91758 -0.06444 0.13673 0.05479 1.17432 0.81423 0.73580 0.67503 0.78880 0.91595 0.93546 0.05672 0.19122 0.19621 1.17439 0.81408 0.75627 0.54461 0.90999 0.82166 0.88099 -0.00975 0.20535 0.16973 1.17439 0.81408 0.75735 0.53699 0.92633 0.80022 0.88460 0.04743 0.14966 0.14773 1.17443 0.81416 0.75835 0.52049 0.90983 0.80911 0.88159 0.03306 0.16549 0.13436 1.17443 0.81416 0.75870 0.51973 0.90241 0.81356 0.88446 -0.01588 0.21033 0.14062 1.17444 0.81417 0.75976 0.52645 0.94047 0.79695 0.85864 0.14534 0.15511 0.04615 1.17449 0.81425 0.76251 0.43221 0.83773 0.82852 0.90885 0.09158 0.09827 0.10070 1.17449 0.81429 0.76162 0.58409 0.86130 0.81649 0.91874 0.21509 0.18642 0.19425 0.49230 0.20518 0.50711 0.24217 0.50468 0.22279 0.50639 0.20468 0.50770 0.21470 0.51399 0.24414 0.51395 0.24470 0.51443 0.24769 0.51423 0.27092 0.51272 0.26950 0.50956 0.24954 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 S O O N C C C C C C C C C H H H H H H H H H H H 0.919969 -0.539921 -0.530212 -0.458200 0.008061 -0.483750 -0.267333 -0.238776 -0.200866 -0.202509 -0.217481 -0.049118 -0.526783 0.302523 0.250713 0.272531 0.288927 0.277597 0.241867 0.241349 0.237880 0.214853 0.217779 0.240901 0.00000 -9.43797826e-01 1.27576820e+00 -5.75049338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3989 3.2427 -1.4616 4.2902 -66.7455 -90.0730 -82.0285 2.5692 -3.0740 2.0553 12.8701 -10.4573 -2.4128 2.5692 -3.0740 2.0553 -66.9926 -32.8078 8.4320 -11.6974 -6.9099 -8.9651 -15.8170 -4.4128 15.9011 -18.9861 -3135.4686 -508.5555 -432.0422 -131.8371 9.6363 11.2414 -47.3611 14.5424 -32.3698 -665.7059 -608.8226 -152.5875 4.9964 1.0011 8.3202 0 -951.8215544 3.8E-9 1.699E-5 9.5686341,-7.7747665,-1.7938676,1.9101533,-2.285423,1.5280418 C01 [X(C9H11N1O2S1)] -0.9437978 1.2757682 -0.5750493 @ 0.000069361 -0.000017592 0.000024272 -0.000009205 0.000003941 -0.000019647 -0.000001743 0.000008374 0.000012662 0.000015126 -0.000007952 0.000007389 -0.000085411 0.000024234 0.000002397 -0.000031230 -0.000012518 -0.000016904 0.000023925 -0.000000254 0.000002255 0.000019805 0.000000704 -0.000000279 -0.000010042 0.000002507 0.000005230 -0.000003134 0.000008510 -0.000000553 0.000003932 0.000004868 -0.000001142 0.000022133 -0.000028832 -0.000003040 -0.000016073 0.000018848 -0.000020166 0.000003370 -0.000003639 -0.000002694 0.000004726 0.000002384 -0.000004248 0.000001154 0.000001688 -0.000006102 -0.000006059 -0.000003950 0.000006092 0.000000826 0.000008418 -0.000002811 -0.000002489 -0.000000184 0.000006139 0.000001133 0.000010457 -0.000003874 0.000000448 0.000007047 0.000000688 -0.000008522 -0.000009899 -0.000003595 0.000002556 -0.000010510 0.000015378 0.000005412 -0.000006650 0.000002553 186.16679999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;s7;s8;s9s10;s6;s12;s4;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000257467 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;s7;s8;s9s10;s6;s12;s4;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22098.inp" -scrdir="/scratch/" chk=000257467-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 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| 0.000267 0.000058 0.091982 0.025098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.049009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.4588586992 160 368 160 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 24 24 24 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;s7;s8;s9s10;s6;s12;s4;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632244 0.000000 1.632239 2.862772 0.000000 1.908388 2.827584 2.908216 0.000000 1.887668 2.847865 2.838546 2.934375 0.000000 2.823218 2.983109 3.826438 1.502777 4.159917 0.000000 2.825564 4.066067 3.063825 3.775040 1.403326 5.176329 0.000000 2.836019 3.140494 4.104070 3.604595 1.403673 4.572339 2.480177 0.000000 4.142248 5.203274 4.462578 4.957085 2.409063 6.355598 1.414718 2.845932 0.000000 4.148313 4.522452 5.224345 4.829255 2.408190 5.878127 2.844898 1.413897 2.457938 0.000000 4.660436 5.385203 5.366488 5.388611 2.772996 6.648091 2.452047 2.452779 1.414575 1.415622 0.000000 3.491002 3.626766 3.937881 2.546809 5.166692 1.516186 6.034195 5.800495 7.340296 7.150541 7.819387 0.000000 3.907762 3.616177 4.204420 3.558002 5.734349 2.535927 6.658528 6.339084 8.004753 7.742647 8.472909 1.356257 0.000000 2.366672 3.583403 2.763386 1.042302 3.380482 2.122424 3.870516 4.301684 5.095709 5.427175 5.754563 2.653035 3.751069 0.000000 3.735558 3.935375 4.782751 2.078472 4.775063 1.108085 5.756912 5.029501 6.813761 6.216777 7.007176 2.181168 3.319007 2.589813 0.000000 2.809090 2.372231 4.068375 2.108451 4.082255 1.104674 5.293563 4.238896 6.415725 5.584860 6.533673 2.168515 2.671715 2.972723 1.787254 0.000000 2.922946 4.359541 2.569646 3.866621 2.173173 5.282395 1.094899 3.459782 2.201482 3.939047 3.457233 5.896488 6.497929 3.693783 5.930798 5.552612 0.000000 2.945220 2.712886 4.438808 3.571583 2.175898 4.195857 3.461239 1.094391 3.939802 2.197983 3.456113 5.473090 5.916067 4.452482 4.629524 3.638956 4.345214 0.000000 5.000584 6.166146 5.043823 5.779356 3.406496 7.229938 2.175143 3.940782 1.094879 3.449575 2.181632 8.127502 8.811781 5.763866 7.678051 7.378941 2.537903 5.034593 0.000000 5.010098 5.128647 6.206173 5.584750 3.405781 6.475570 3.939748 2.174294 3.449190 1.094880 2.182224 7.822748 8.387475 6.277204 6.721594 6.066056 5.033820 2.532962 4.353030 0.000000 5.755764 6.441011 6.421108 6.430060 3.868359 7.684974 3.442140 3.442393 2.176613 2.177288 1.095362 8.887608 9.560148 6.776666 7.983058 7.563438 4.364402 4.362052 2.509092 2.509189 0.000000 4.143775 4.578504 4.325095 2.969239 5.732501 2.234975 6.417865 6.486264 7.719193 7.775169 8.312752 1.101325 2.129402 2.704512 2.559709 3.128986 6.152372 6.278835 8.410381 8.501691 9.362617 0.000000 4.766471 4.550603 4.757675 4.476600 6.634672 3.536397 7.451820 7.335777 8.833413 8.735785 9.397523 2.143553 1.095840 4.488251 4.236375 3.763699 7.167796 6.959297 9.577749 9.418581 10.490378 2.475807 0.000000 3.772520 3.037734 4.279349 3.789191 5.543057 2.788944 6.597642 5.987466 7.898591 7.400225 8.242102 2.141153 1.096378 4.217066 3.651656 2.471399 6.560823 5.445006 8.772590 7.966693 9.320120 3.113363 1.871144 0.000000 C9H11NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:24SO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;s7;s8;s9s10;s6;s12;s4;s6;s6;s7;s8;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7184748 0.3706775 0.3516384 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= 5460 NPrTT= 27333 LenC2= 5001 LenP2D= 16450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.11D-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= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.268311247229 -950.780356387030 0.487954860199 -951.255155130393 -0.474798743364 -951.518738880433 -0.263583750040 -951.790237207771 -0.271498327338 -951.811029330221 -0.020792122450 -951.820342673851 -0.009313343630 -951.821184339030 -0.000841665179 -951.821357457506 -0.000173118476 -951.821447496907 -0.000090039401 -951.821449371572 -0.000001874665 -951.821492970949 -0.000043599377 -951.821492669974 0.000000300975 -951.821493151109 -0.000000481135 -951.821493168227 -0.000000017118 -951.821493260749 -0.000000092522 -951.821493264900 -0.000000004151 -951.821493265911 -0.000000001011 -951.821493265972 -0.000000000062 -951.821493265989 -0.000000000016 -951.821493265974 0.000000000015 -951.821493266 21 9.480184809436e+02 -3.993441387142e+03 1.215142554233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 3.03D+02 7.33D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 2.13D+02 4.50D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 5.84D-01 1.39D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 2.08D-04 2.00D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 2.66D-08 2.51D-05. 8 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.97D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 7.44D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.635 2.448 122.434 -10.426 7.176 94.658 289.290 -0.236 307.617 -37.526 25.809 221.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936S 2018-02-23T03:26:28.000+01:00 -88.29760 -18.76817 -18.76643 -14.03814 -9.96460 -9.94246 -9.93951 -9.93901 -9.93495 -9.93489 -9.93416 -9.91239 -9.90004 -7.88887 -5.90883 -5.90705 -5.90589 -0.97359 -0.88151 -0.83278 -0.80959 -0.72239 -0.70599 -0.70519 -0.64372 -0.60316 -0.57664 -0.55238 -0.51653 -0.49920 -0.46482 -0.44028 -0.43714 -0.43075 -0.41866 -0.40975 -0.40450 -0.38900 -0.38117 -0.35664 -0.34808 -0.34247 -0.33284 -0.31834 -0.27378 -0.26117 -0.25507 -0.25265 -0.24309 -0.24141 -0.23306 -0.21964 -0.09427 -0.07994 -0.06499 -0.03723 -0.01992 -0.00573 0.01094 0.06769 0.07769 0.09790 0.11336 0.11453 0.12187 0.12433 0.13031 0.13455 0.14440 0.14572 0.15716 0.19071 0.19878 0.20325 0.22227 0.23878 0.25220 0.25629 0.27058 0.28409 0.29667 0.30593 0.30877 0.31393 0.31782 0.33311 0.33502 0.34049 0.35499 0.36025 0.37259 0.37635 0.38326 0.38656 0.39325 0.40544 0.41303 0.44133 0.44891 0.45726 0.48922 0.52699 0.53858 0.54178 0.55529 0.56626 0.57141 0.59348 0.60218 0.61836 0.62370 0.63839 0.68876 0.69637 0.71807 0.74531 0.75978 0.79644 0.81297 0.82905 0.84332 0.85959 0.89018 0.90614 0.91924 0.95923 0.96885 0.98209 0.99074 1.01684 1.04087 1.08589 1.09673 1.14572 1.16892 1.18940 1.23688 1.28848 1.30093 1.33818 1.41803 1.45531 1.56524 5.06112 5.09677 5.15533 7.36788 22.25425 22.37208 22.50387 22.52771 22.57828 22.60975 22.64372 22.67477 22.74511 31.42346 41.42441 41.44335 191.60874 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 S O O N C C C C C C C C C H H H H H H H H H H H 0.920543 -0.540065 -0.530342 -0.458311 0.008117 -0.483853 -0.267283 -0.238943 -0.200929 -0.202467 -0.217466 -0.049105 -0.526875 0.302519 0.250744 0.272548 0.288861 0.277616 0.241885 0.241318 0.237872 0.214872 0.217789 0.240955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.920543 -0.540065 -0.530342 -0.155792 0.008117 0.039438 0.021577 0.038673 0.040956 0.038851 0.020407 0.165767 -0.068131 0.00000 -9.32146864e-01 -5.49738859e-01 1.29517168e+00 1.84635215e+02 2.44757311e+00 1.22433955e+02 -1.04257818e+01 7.17634496e+00 9.46584635e+01 -12.8858 -8.8693 -0.0019 -0.0017 -0.0012 8.5931 29.8145 38.6284 48.5727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8654 38.5339 48.5713 73.5445 89.7916 145.3173 192.7086 214.2862 241.1801 257.9988 311.0253 334.0484 366.8018 404.3148 408.2985 409.9471 473.5174 509.2612 602.1978 656.1614 660.8888 691.1788 761.1108 795.1539 799.0589 850.1431 900.1406 920.8620 934.1099 944.0734 970.1428 978.0957 983.3824 996.1544 1004.1038 1006.6637 1009.7190 1048.6028 1076.3496 1116.3833 1172.8326 1176.8543 1232.2795 1273.1812 1301.4554 1302.1556 1365.7272 1384.1447 1424.1968 1436.6356 1443.5716 1452.1313 1578.2213 1605.3159 1656.3781 2988.3909 3059.5275 3083.9040 3101.9634 3137.8290 3148.7272 3157.6470 3166.8569 3176.0072 3205.6446 3326.3082 4.2697 4.4295 4.3664 2.7149 3.4163 6.0494 5.4712 6.6307 5.6244 4.6340 5.3571 2.5367 5.4306 2.8383 1.9409 6.8830 4.9812 5.1121 6.4737 3.1504 2.1595 2.3241 1.4549 1.9793 11.9388 1.2455 1.6481 3.3368 1.3610 2.9515 1.3138 5.9499 1.4049 1.1651 1.3593 3.4182 3.7256 2.1898 1.5329 1.5351 1.0561 1.1239 1.2831 1.1971 1.2595 1.2627 1.1828 8.0617 1.1117 2.2493 1.1459 2.0378 5.8485 6.9733 4.5846 1.0635 1.0962 1.0758 1.0793 1.0858 1.0886 1.0927 1.0969 1.1015 1.1155 1.0742 0.0021 0.0039 0.0061 0.0087 0.0162 0.0753 0.1197 0.1794 0.1928 0.1817 0.3053 0.1668 0.4305 0.2734 0.1906 0.6815 0.6580 0.7811 1.3832 0.7992 0.5557 0.6542 0.4966 0.7373 4.4913 0.5304 0.7868 1.6672 0.6997 1.5499 0.7286 3.3537 0.8005 0.6812 0.8075 2.0409 2.2379 1.4187 1.0463 1.1272 0.8559 0.9171 1.1479 1.1433 1.2569 1.2615 1.2999 9.1000 1.3286 2.7352 1.4069 2.5318 8.5828 10.5879 7.4109 5.5959 6.0457 6.0284 6.1187 6.2987 6.3587 6.4194 6.4813 6.5462 6.7536 7.0027 0.8594 1.3332 1.2022 0.2832 1.7314 2.1899 6.9982 0.9179 5.9781 16.9375 1.8862 5.8266 10.6543 0.1826 5.1960 18.1529 65.1114 106.6090 0.0151 14.5459 7.0181 35.2429 77.4874 160.8075 38.3751 1.0737 24.1984 14.6337 2.2406 59.7168 84.7222 1.1505 0.2174 11.2628 1.0246 15.0879 6.5628 21.7409 5.5028 13.2507 0.0671 5.7214 8.5628 5.5630 1.6126 4.3400 1.0823 5.1262 15.6038 18.3546 29.7237 15.6039 4.1983 0.3652 3.4701 16.0506 2.1168 15.2530 8.5657 1.0287 10.7000 1.6060 5.1099 27.1034 20.9492 10.3825 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.09 0.00 0.02 0.05 0.04 -0.06 0.09 -0.05 0.02 0.23 0.04 0.01 0.02 -0.01 -0.08 0.05 0.09 -0.03 -0.03 0.07 0.05 0.02 -0.09 -0.02 -0.10 0.07 0.06 -0.05 -0.08 0.03 -0.10 0.00 0.02 -0.12 -0.03 0.00 -0.30 -0.06 0.15 0.29 -0.10 -0.13 0.12 0.14 -0.17 -0.01 0.15 -0.07 -0.03 0.13 0.08 0.07 -0.15 -0.04 -0.14 0.14 0.09 -0.05 -0.15 0.03 -0.15 0.00 0.13 -0.10 -0.08 0.08 -0.43 -0.14 -0.10 -0.33 0.00 0.00 0.07 0.03 0.01 0.15 -0.04 -0.03 0.08 0.13 0.01 -0.03 -0.01 0.00 0.02 0.01 -0.03 -0.08 -0.07 -0.06 0.05 -0.19 0.07 -0.05 0.20 -0.06 0.01 -0.21 0.07 -0.08 0.19 0.01 -0.05 -0.02 0.02 -0.13 -0.03 0.00 -0.08 -0.03 0.06 -0.05 0.02 -0.06 -0.14 -0.11 -0.07 -0.01 -0.11 -0.11 0.08 -0.32 0.12 -0.08 0.36 -0.11 0.04 -0.37 0.13 -0.13 0.34 0.01 -0.07 -0.04 0.07 -0.22 0.01 0.04 -0.12 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